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suspected_SMILES.csv
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suspected_SMILES.csv
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CDD_ID,registration_SMILES,batch_number,batch_ID,shipment_SMILES,suspected_SMILES,why_suspected_SMILES,ProteaseAssay_Fluorescence_Dose-Response_Weizmann: IC50 (µM),ProteaseAssay_Fluorescence_Dose-Response_Weizmann: Avg IC50 (uM),ProteaseAssay_Fluorescence_Dose-Response_Weizmann: Avg IC50 (uM) Standard Deviation (±),ProteaseAssay_Fluorescence_Dose-Response_Weizmann: Avg IC50 (uM) Count,ProteaseAssay_Fluorescence_Dose-Response_Weizmann: Avg pIC50
CVD-0020159,Clc1ccc2c(c1)C1(CCN(C1=O)c1cncc3ccccc13)CN(CC(=O)NCC1CC1)S2(=O)=O,1,LUO-POS-e1dab717-12,ClC=1C=CC2=C(C1)C3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)CN(CC(=O)NCC6CC6)S2(=O)=O,O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O)NCC1CC1,shipment_SMILES,0.203,0.203,,1,6.7
CVD-0020158,CCNC(=O)CN1CC2(CCN(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,1,LUO-POS-e1dab717-11,CCNC(=O)CN1CC2(CCN(C2=O)C=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5S1(=O)=O,CCNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O,shipment_SMILES,0.275,0.275,,1,6.6
CVD-0020155,CNC(=O)C1(CC1)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccc(OCCN(C)C)cc23)C1,1,LUO-POS-e1dab717-7,CNC(=O)C1(CC1)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC(OCCN(C)C)=CC56)C2,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN(C)C)cc45)C3=O)C2)CC1,shipment_SMILES,,,,,
CVD-0020128,CNC(=O)C1(CC1)N1C[C@@]2(CCN(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-e48723dc-2,"CNC(=O)C1(CC1)N2C[C@@]3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C=6C=C(Cl)C=CC6C2=O |o1:9,r|",CNC(=O)C1(N2C[C@@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1 |o1:7|,shipment_SMILES,< 0.0500,< 0.0500,,1,> 7.3
CVD-0020127,CNC(=O)C1(CC1)N1C[C@]2(CCN(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-e48723dc-1,"CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C=6C=C(Cl)C=CC6C2=O |o1:9,r|",CNC(=O)C1(N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1 |o1:7|,shipment_SMILES,55.5,55.5,,1,4.3
CVD-0020073,CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(Cc5ccc(Cl)cc45)S(=O)(=O)CC4(CC4)C#N)C3=O)c2c1,1,LUO-POS-8484f2d3-2,"CN(C)CCOC=1C=CC=2C=NC=C(N3CC[C@]4(CN(CC=5C=CC(Cl)=CC54)S(=O)(=O)CC6(CC6)C#N)C3=O)C2C1 |o1:17,r|",CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1 |o1:17|,shipment_SMILES,,,,,
CVD-0020072,CN(C)CCOc1ccc2cncc(N3CC[C@@]4(CN(Cc5ccc(Cl)cc45)S(=O)(=O)CC4(CC4)C#N)C3=O)c2c1,1,LUO-POS-8484f2d3-1,"CN(C)CCOC=1C=CC=2C=NC=C(N3CC[C@@]4(CN(CC=5C=CC(Cl)=CC54)S(=O)(=O)CC6(CC6)C#N)C3=O)C2C1 |o1:17,r|",CN(C)CCOc1ccc2cncc(N3CC[C@@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1 |o1:17|,shipment_SMILES,,,,,
CVD-0020069,CNC(=O)CN1C[C@@]2(CCN(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,LUO-POS-9931618f-2,"CNC(=O)CN1C[C@@]2(CCN(C2=O)C=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C1=O |o1:7,r|","CNC(=O)CN1C[C@@]2(CCN(C2=O)C=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C1=O |o1:7,r|",shipment_SMILES,,0.0528,,1,7.3
CVD-0020054,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccc(OCCN5CCOCC5)cc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,EDJ-MED-468565e0-2,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC(OCCN6CCOCC6)=CC45)C2C1)S(=O)(=O)CC7(CC7)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCOCC6)cc45)C3=O)C2)CC1,shipment_SMILES,,,,,
CVD-0020053,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccc(OCCN5CCCC5)cc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,EDJ-MED-468565e0-1,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC(OCCN6CCCC6)=CC45)C2C1)S(=O)(=O)CC7(CC7)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCCC6)cc45)C3=O)C2)CC1,shipment_SMILES,,,,,
CVD-0020051,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccc(Cl)cc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,EDJ-MED-b6c6ee2b-4,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC(Cl)=CC45)C2C1)S(=O)(=O)CC6(CC6)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(Cl)cc45)C3=O)C2)CC1,shipment_SMILES,,,,,
CVD-0020050,COc1ccc2cncc(N3CCC4(CN(Cc5ccc(Cl)cc45)S(=O)(=O)CC4(CC4)C#N)C3=O)c2c1,1,EDJ-MED-b6c6ee2b-3,COC=1C=CC=2C=NC=C(N3CCC4(CN(CC=5C=CC(Cl)=CC54)S(=O)(=O)CC6(CC6)C#N)C3=O)C2C1,COc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,shipment_SMILES,0.215,0.215,,1,6.7
CVD-0020049,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccc(OC)cc23)C1,1,EDJ-MED-b6c6ee2b-2,CNC(=O)CN1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC(OC)=CC45)C1,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(OC)cc34)C2=O)C1,shipment_SMILES,0.153,0.153,,1,6.8
CVD-0020048,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccc(OCCCN5CCCC5)cc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MAT-POS-40ad851a-5,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC(OCCCN6CCCC6)=CC45)C2C1)S(=O)(=O)CC7(CC7)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCCN6CCCC6)cc45)C3=O)C2)CC1,shipment_SMILES,,,,,
CVD-0020047,CN(C)CCCOc1ccc2cncc(N3CCC4(CN(Cc5ccc(Cl)cc45)S(=O)(=O)CC4(CC4)C#N)C3=O)c2c1,1,MAT-POS-40ad851a-4,CN(C)CCCOC=1C=CC=2C=NC=C(N3CCC4(CN(CC=5C=CC(Cl)=CC54)S(=O)(=O)CC6(CC6)C#N)C3=O)C2C1,CN(C)CCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,shipment_SMILES,,,,,
CVD-0020046,CCN(CC)CCOc1ccc2cncc(N3CCC4(CN(Cc5ccc(Cl)cc45)S(=O)(=O)CC4(CC4)C#N)C3=O)c2c1,1,MAT-POS-40ad851a-3,CCN(CC)CCOC=1C=CC=2C=NC=C(N3CCC4(CN(CC=5C=CC(Cl)=CC54)S(=O)(=O)CC6(CC6)C#N)C3=O)C2C1,CCN(CC)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,shipment_SMILES,,,,,
CVD-0020045,CCN(C)CCOc1ccc2cncc(N3CCC4(CN(Cc5ccc(Cl)cc45)S(=O)(=O)CC4(CC4)C#N)C3=O)c2c1,1,MAT-POS-40ad851a-2,CCN(C)CCOC=1C=CC=2C=NC=C(N3CCC4(CN(CC=5C=CC(Cl)=CC54)S(=O)(=O)CC6(CC6)C#N)C3=O)C2C1,CCN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,shipment_SMILES,,,,,
CVD-0020033,FC(F)(F)C1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(C3=O)c3cncc4ccccc34)C2)CC1,1,EDJ-MED-5cd3920d-6,FC(F)(F)C1(CS(=O)(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2)CC1,O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(C(F)(F)F)CC1)Cc1ccc(Cl)cc12,shipment_SMILES,0.157,0.157,,1,6.8
CVD-0020032,FC(F)C1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(C3=O)c3cncc4ccccc34)C2)CC1,1,EDJ-MED-5cd3920d-5,FC(F)C1(CS(=O)(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2)CC1,O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(C(F)F)CC1)Cc1ccc(Cl)cc12,shipment_SMILES,0.155,0.155,,1,6.8
CVD-0020029,FC(F)c1ccc2cncc(N3CCC4(CN(Cc5ccc(Cl)cc45)S(=O)(=O)CC4(CC4)C#N)C3=O)c2c1,1,EDJ-MED-5cd3920d-2,FC(F)C=1C=CC=2C=NC=C(N3CCC4(CN(CC=5C=CC(Cl)=CC54)S(=O)(=O)CC6(CC6)C#N)C3=O)C2C1,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(C(F)F)cc45)C3=O)C2)CC1,shipment_SMILES,,,,,
CVD-0019991,CCC1CN(C(=O)C11CN(Cc2ccc(Cl)cc12)S(=O)(=O)CC1(CC1)C#N)c1cncc2ccccc12,1,MAT-POS-50a80394-2,CCC1CN(C(=O)C21CN(CC=3C=CC(Cl)=CC32)S(=O)(=O)CC4(CC4)C#N)C=5C=NC=C6C=CC=CC56,CCC1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12,shipment_SMILES,0.0744,0.0744,,1,7.1
CVD-0019990,CC1CN(C(=O)C11CN(Cc2ccc(Cl)cc12)S(=O)(=O)CC1(CC1)C#N)c1cncc2ccccc12,1,MAT-POS-50a80394-1,CC1CN(C(=O)C21CN(CC=3C=CC(Cl)=CC32)S(=O)(=O)CC4(CC4)C#N)C=5C=NC=C6C=CC=CC56,CC1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12,shipment_SMILES,0.107,0.107,,1,7.0
CVD-0019987,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc34)c2c1)C(=O)c1ccnn1C1CC1,1,MAT-POS-be048f2c-7,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)C(=O)C6=CC=NN6C7CC7,O=C(c1ccnn1C1CC1)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.163,0.163,,1,6.8
CVD-0019986,CC(C)n1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,MAT-POS-be048f2c-6,CC(C)N1N=CC=C1C(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2,CC(C)n1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.268,0.268,,1,6.6
CVD-0019985,CCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,MAT-POS-be048f2c-5,CCN1N=CC=C1C(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2,CCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.297,0.297,,1,6.5
CVD-0019959,Clc1ccc2CN(Cc3nncs3)CC3(CCN(C3=O)c3cncc4ccccc34)c2c1,1,PET-UNK-7e9559de-4,ClC=1C=CC=2CN(CC3=NN=CS3)CC4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2C1,O=C1N(c2cncc3ccccc23)CCC12CN(Cc1nncs1)Cc1ccc(Cl)cc12,shipment_SMILES,,,,,
CVD-0019953,Cc1cc(C(=O)N2Cc3ccc(Cl)cc3C3(CCN(C3=O)c3cncc4ccccc34)C2)n(C)n1,1,EDJ-MED-cc48ee33-5,CC=1C=C(C(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2)N(C)N1,Cc1cc(C(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)n(C)n1,shipment_SMILES,0.464,0.464,,1,6.3
CVD-0019952,Cc1cnn(C)c1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,EDJ-MED-cc48ee33-4,CC=1C=NN(C)C1C(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2,Cc1cnn(C)c1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.683,0.683,,1,6.2
CVD-0019943,Clc1ccc2CN(CC(C(=O)Nc3nncn3C3CC3)c2c1)S(=O)(=O)CC1(CC1)C#N,1,EDJ-MED-fb79a796-3,ClC=1C=CC=2CN(CC(C(=O)NC3=NN=CN3C4CC4)C2C1)S(=O)(=O)CC5(CC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3nncn3C3CC3)C2)CC1,shipment_SMILES,55.3,55.3,,1,4.3
CVD-0019936,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccc(OCCN(C)C)cc23)C1,1,MAT-POS-38eb6498-3,CNC(=O)CN1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC(OCCN(C)C)=CC45)C1,CNC(=O)CN1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC(OCCN(C)C)=CC45)C1,shipment_SMILES,,0.21,,1,6.7
CVD-0019932,Clc1ccc2c(c1)[C@H](CNS2(=O)=O)C(=O)Nc1cncc2CCCCc12,1,MIK-UNK-58cd43d0-1,"ClC=1C=CC2=C(C1)[C@H](CNS2(=O)=O)C(=O)NC=3C=NC=C4CCCCC34 |o1:7,r|",O=C(Nc1cncc2c1CCCC2)[C@H]1CNS(=O)(=O)c2ccc(Cl)cc21 |o1:13|,shipment_SMILES,0.723,0.723,,1,6.1
CVD-0019931,CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(C2=O)c2cncc3CCCCc23)C1,1,MIK-UNK-122557fa-1,"CNC(=O)CN1CC=2C=CC(Cl)=CC2[C@]3(CCN(C3=O)C=4C=NC=C5CCCCC45)C1 |o1:14,r|",CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4c3CCCC4)C2=O)C1 |o1:14|,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019930,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(C2=O)c2cncc3CCCCc23)C1,1,MIK-UNK-1619f2e2-1,"CNC(=O)CN1CC=2C=CC(Cl)=CC2[C@@]3(CCN(C3=O)C=4C=NC=C5CCCCC45)C1 |o1:14,r|",CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4c3CCCC4)C2=O)C1 |o1:14|,shipment_SMILES,0.235,0.235,,1,6.6
CVD-0019929,Clc1ccc2c(c1)[C@@H](CNS2(=O)=O)C(=O)Nc1cncc2CCCCc12,1,MIK-UNK-78dbf1b8-1,"ClC=1C=CC2=C(C1)[C@@H](CNS2(=O)=O)C(=O)NC=3C=NC=C4CCCCC34 |o1:7,r|",O=C(Nc1cncc2c1CCCC2)[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc21 |o1:13|,shipment_SMILES,0.205,0.205,,1,6.7
CVD-0019905,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c1ccc(O)cc1,1,SAL-UNI-60119594-10,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019904,OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O,1,SAL-UNI-60119594-9,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019903,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1,1,SAL-UNI-60119594-8,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019902,C[C@H](C\C=C\C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C,1,SAL-UNI-60119594-7,C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C,C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019901,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc2C(=C(C)C)C(=O)Oc12,1,SAL-UNI-60119594-6,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc2c1OC(=O)C2=C(C)C,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc2c1OC(=O)C2=C(C)C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019900,CC1=C[C@H]([C@H]([C@@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1c(O)cc(cc1O)-c1cc2ccc(O)cc2o1,1,SAL-UNI-60119594-5,CC1=C[C@@H](c2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1,CC1=C[C@@H](c2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019899,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C,1,SAL-UNI-60119594-4,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019898,C[C@H](C\C=C\C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45OC(O)[C@@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C,1,SAL-UNI-60119594-3,C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45OC(O)[C@@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C,C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45OC(O)[C@@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019897,COC(C)(C)\C=C\C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@@]3(CC[C@]12C)C=O,1,SAL-UNI-60119594-2,COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C,COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019896,CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C,1,SAL-UNI-60119594-1,CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C,CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019895,C[C@@H]1[C@@]2(CC[C@@H](C)CO2)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O,1,ASA-WEI-839d033f-1,C[C@@H]1[C@@]2(CC[C@@H](C)CO2)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O,C[C@@H]1[C@@]2(CC[C@@H](C)CO2)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019890,Clc1ccc2OCC[C@@]3(CCCN(C3=O)c3cncc4ccccc34)c2c1,1,MAT-POS-e20a5dfb-2,"ClC=1C=CC=2OCC[C@@]3(CCCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1 |o1:8,r|",O=C1N(c2cncc3ccccc23)CCC[C@@]12CCOc1ccc(Cl)cc12 |o1:16|,shipment_SMILES,0.365,0.365,,1,6.4
CVD-0019889,Clc1ccc2OCC[C@]3(CCCN(C3=O)c3cncc4ccccc34)c2c1,1,MAT-POS-e20a5dfb-1,"ClC=1C=CC=2OCC[C@]3(CCCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1 |o1:8,r|",O=C1N(c2cncc3ccccc23)CCC[C@]12CCOc1ccc(Cl)cc12 |o1:16|,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019852,CNC(=O)CN1C[C@]2(CCN(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,PET-UNK-14142a25-1,"CNC(=O)CN1C[C@]2(CCN(C2=O)C=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C1=O |o1:7,r|","CNC(=O)CN1C[C@]2(CCN(C2=O)C=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C1=O |o1:7,r|",shipment_SMILES,,82.2,,1,4.1
CVD-0019849,CNC(=O)C1(CC1)N1CC2(CCN(C2=O)c2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O,1,EDJ-MED-976a33d5-2,CNC(=O)C1(CC1)N2CC3(CCN(C3=O)C=4C=NC=C5C=C(C=CC45)S(=O)(=O)C)C=6C=C(Cl)C=CC6C2=O,CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,shipment_SMILES,0.265,0.265,,1,6.6
CVD-0019848,CNC(=O)C1(CC1)N1CC2(CCN(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-976a33d5-1,CNC(=O)C1(CC1)N2CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C=6C=C(Cl)C=CC6C2=O,CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,shipment_SMILES,,0.0904,,1,7.0
CVD-0019847,Clc1ccc2CN(CC3(CCCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,ALP-POS-133e7cd9-2,ClC=1C=CC=2CN(CC3(CCCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CC6)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCCN(c4cncc5ccccc45)C3=O)C2)CC1,shipment_SMILES,,,,,
CVD-0019844,CC1(CC1)NC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,MAT-POS-69786b79-3,CC1(CC1)NC(=O)CN2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2,CC1(NC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,shipment_SMILES,0.271,0.271,,1,6.6
CVD-0019755,C[C@]1(CNS(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2CCCCc12,1,MIK-ENA-5d9157e9-6,"C[C@]1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4CCCCC34 |o1:1,r|",C[C@@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21 |o1:1|,shipment_SMILES,3.72,3.72,,1,5.4
CVD-0019754,C[C@@]1(CNS(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2CCCCc12,1,MIK-ENA-5d9157e9-5,"C[C@@]1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4CCCCC34 |o1:1,r|",C[C@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21 |o1:1|,shipment_SMILES,0.214,0.214,,1,6.7
CVD-0019753,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O,1,MIK-ENA-5d9157e9-4,"CNC(=O)CN1C[C@H](C(=O)NC=2C=NC=C3C=CC=C(Cl)C23)C=4C=C(Cl)C=CC4C1=O |o1:7,r|",CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O |o1:7|,shipment_SMILES,0.0964,0.0964,,1,7.0
CVD-0019752,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O,1,MIK-ENA-5d9157e9-3,"CNC(=O)CN1C[C@@H](C(=O)NC=2C=NC=C3C=CC=C(Cl)C23)C=4C=C(Cl)C=CC4C1=O |o1:7,r|",CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O |o1:7|,shipment_SMILES,14.6,14.6,,1,4.8
CVD-0019751,Clc1ccc2CN(C[C@@]3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MIK-ENA-5d9157e9-2,"ClC=1C=CC=2CN(C[C@@]3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CC6)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1 |o1:16|,shipment_SMILES,13.5,13.5,,1,4.9
CVD-0019750,Clc1ccc2CN(C[C@]3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MIK-ENA-5d9157e9-1,"ClC=1C=CC=2CN(C[C@]3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CC6)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1 |o1:16|,shipment_SMILES,< 0.0500,< 0.0500,,1,> 7.3
CVD-0019749,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4CCCCc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,EDJ-MED-705e09b8-2,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5CCCCC45)C2C1)S(=O)(=O)CC6(CC6)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5c4CCCC5)C3=O)C2)CC1,shipment_SMILES,0.515,0.515,,1,6.3
CVD-0019748,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3CCCCc23)C1,1,EDJ-MED-705e09b8-1,CNC(=O)CN1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5CCCCC45)C1,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4c3CCCC4)C2=O)C1,shipment_SMILES,0.258,0.258,,1,6.6
CVD-0019743,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC#N)CC1,1,ALP-POS-ecbed2ba-22,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CC#N)CC6,N#CCC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,shipment_SMILES,0.337,0.337,,1,6.5
CVD-0019742,COCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,ALP-POS-ecbed2ba-21,COCCN(C)S(=O)(=O)N1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C1,COCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.993,0.993,,1,6.0
CVD-0019741,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)N1CCC1,1,ALP-POS-ecbed2ba-20,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)N6CCC6,O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)N1CCC1)Cc1ccc(Cl)cc12,shipment_SMILES,0.330,0.33,,1,6.5
CVD-0019740,CN(CCO)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,ALP-POS-ecbed2ba-19,CN(CCO)S(=O)(=O)N1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C1,CN(CCO)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.699,0.699,,1,6.2
CVD-0019739,CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,ALP-POS-ecbed2ba-18,CCN(C)S(=O)(=O)N1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C1,CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.563,0.563,,1,6.2
CVD-0019738,CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,ALP-POS-ecbed2ba-17,CN(CC#N)S(=O)(=O)N1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C1,CN(CC#N)S(=O)(=O)N1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C1,shipment_SMILES,0.407,0.407,,1,6.4
CVD-0019737,CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,ALP-POS-ecbed2ba-16,CN(CCC#N)S(=O)(=O)N1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C1,CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.613,0.613,,1,6.2
CVD-0019736,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCCC1)C#N,1,ALP-POS-ecbed2ba-15,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CCCC6)C#N,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CCCC6)C#N,shipment_SMILES,0.244,0.244,,1,6.6
CVD-0019735,Clc1ccc2CN(CC(=O)NCC#N)CC3(CCN(C3=O)c3cncc4ccccc34)c2c1,1,ALP-POS-ecbed2ba-14,ClC=1C=CC=2CN(CC(=O)NCC#N)CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1,N#CCNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.263,0.263,,1,6.6
CVD-0019734,CC(C)(CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1)C#N,1,ALP-POS-ecbed2ba-13,CC(C)(CS(=O)(=O)N1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C1)C#N,CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.448,0.448,,1,6.3
CVD-0019733,Clc1ccc2CN(CC(=O)NCC3CC3)CC3(CCN(C3=O)c3cncc4ccccc34)c2c1,1,ALP-POS-ecbed2ba-12,ClC=1C=CC=2CN(CC(=O)NCC3CC3)CC4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2C1,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1,shipment_SMILES,0.0824,0.0824,,1,7.1
CVD-0019732,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCOCC1)C#N,1,ALP-POS-ecbed2ba-11,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CCOCC6)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCOCC1,shipment_SMILES,0.338,0.338,,1,6.5
CVD-0019731,COC1CN(C1)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,ALP-POS-ecbed2ba-10,COC1CN(C1)S(=O)(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2,COC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1,shipment_SMILES,0.224,0.224,,1,6.7
CVD-0019730,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)N1CC(C1)C#N,1,ALP-POS-ecbed2ba-9,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)N6CC(C6)C#N,N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1,shipment_SMILES,0.181,0.181,,1,6.7
CVD-0019729,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCC1)C#N,1,ALP-POS-ecbed2ba-8,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CCC6)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCC1,shipment_SMILES,0.263,0.263,,1,6.6
CVD-0019728,CNC(=O)C1(CC1)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,ALP-POS-ecbed2ba-7,CNC(=O)C1(CC1)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,shipment_SMILES,,0.0732,,1,7.1
CVD-0019727,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(C3=O)c3cncc4ccccc34)C2)CC1,1,ALP-POS-ecbed2ba-6,COC1(CS(=O)(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2)CC1,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,shipment_SMILES,0.356,0.356,,1,6.4
CVD-0019726,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1CS(=O)(=O)C1,1,ALP-POS-ecbed2ba-5,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6CS(=O)(=O)C6,O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1CS(=O)(=O)C1)Cc1ccc(Cl)cc12,shipment_SMILES,0.353,0.353,,1,6.5
CVD-0019725,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(C3=O)c3cncc4ccccc34)C2)CC1,1,ALP-POS-ecbed2ba-3,CC1(CS(=O)(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2)CC1,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,shipment_SMILES,0.265,0.265,,1,6.6
CVD-0019724,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCS(=O)(=O)CC1)C#N,1,ALP-POS-ecbed2ba-2,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CCS(=O)(=O)CC6)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCS(=O)(=O)CC1,shipment_SMILES,0.211,0.211,,1,6.7
CVD-0019723,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(C3=O)c3cncc4ccccc34)C2)CS(=O)(=O)C1,1,ALP-POS-ecbed2ba-1,CC1(CS(=O)(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC=CC56)C2)CS(=O)(=O)C1,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CS(=O)(=O)C1,shipment_SMILES,0.144,0.144,,1,6.8
CVD-0019667,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(C3=O)c3cncc4cc(ccc34)S(C)(=O)=O)C2)CC1,1,MAT-POS-853c0ffa-22,CC1(CS(=O)(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=C(C=CC56)S(=O)(=O)C)C2)CC1,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)C2)CC1,shipment_SMILES,0.155,0.155,,1,6.8
CVD-0019661,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(C3=O)c3cncc4cc(ccc34)S(C)(=O)=O)C2)CC1,1,MAT-POS-853c0ffa-16,COC1(CS(=O)(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=C(C=CC56)S(=O)(=O)C)C2)CC1,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)C2)CC1,shipment_SMILES,0.413,0.413,,1,6.4
CVD-0019660,CS(=O)(=O)c1ccc2c(cncc2c1)N1CCC2(CN(Cc3ccc(Cl)cc23)S(=O)(=O)CC2(CC2)C#N)C1=O,1,MAT-POS-853c0ffa-15,CS(=O)(=O)C=1C=CC=2C(=CN=CC2C1)N3CCC4(CN(CC=5C=CC(Cl)=CC54)S(=O)(=O)CC6(CC6)C#N)C3=O,CS(=O)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)cncc2c1,shipment_SMILES,0.103,0.103,,1,7.0
CVD-0019658,Fc1ccc2cncc(N3CCC4(CN(Cc5ccc(Cl)cc45)S(=O)(=O)CC4(CC4)C#N)C3=O)c2c1,1,MAT-POS-853c0ffa-13,FC=1C=CC=2C=NC=C(N3CCC4(CN(CC=5C=CC(Cl)=CC54)S(=O)(=O)CC6(CC6)C#N)C3=O)C2C1,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(F)cc45)C3=O)C2)CC1,shipment_SMILES,0.828,0.828,,1,6.1
CVD-0019655,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(C3=O)c3cncc4ccc(OCCN(C)C)cc34)C2)CC1,1,MAT-POS-853c0ffa-10,COC1(CS(=O)(=O)N2CC=3C=CC(Cl)=CC3C4(CCN(C4=O)C=5C=NC=C6C=CC(OCCN(C)C)=CC56)C2)CC1,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN(C)C)cc45)C3=O)C2)CC1,shipment_SMILES,0.181,0.181,,1,6.7
CVD-0019654,CN(C)CCOc1ccc2cncc(N3CCC4(CN(Cc5ccc(Cl)cc45)S(=O)(=O)CC4(CC4)C#N)C3=O)c2c1,1,MAT-POS-853c0ffa-9,CN(C)CCOC=1C=CC=2C=NC=C(N3CCC4(CN(CC=5C=CC(Cl)=CC54)S(=O)(=O)CC6(CC6)C#N)C3=O)C2C1,CN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,shipment_SMILES,,0.161,,1,6.8
CVD-0019651,Fc1cc(Cl)c2c(cncc2c1)N1CCC2(CN(Cc3ccc(Cl)cc23)S(=O)(=O)CC2(CC2)C#N)C1=O,1,MAT-POS-853c0ffa-6,FC=1C=C(Cl)C=2C(=CN=CC2C1)N3CCC4(CN(CC=5C=CC(Cl)=CC54)S(=O)(=O)CC6(CC6)C#N)C3=O,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(F)cc(Cl)c45)C3=O)C2)CC1,shipment_SMILES,23.8,23.8,,1,4.6
CVD-0019650,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4cccc(Cl)c34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MAT-POS-853c0ffa-5,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=C(Cl)C45)C2C1)S(=O)(=O)CC6(CC6)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cccc(Cl)c45)C3=O)C2)CC1,shipment_SMILES,,7.79,,1,5.1
CVD-0019649,CNC(=O)CN1CC2(CCN(C2=O)c2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O,1,MAT-POS-853c0ffa-1,CNC(=O)CN1CC2(CCN(C2=O)C=3C=NC=C4C=CC=C(Cl)C34)C=5C=C(Cl)C=CC5C1=O,CNC(=O)CN1CC2(CCN(c3cncc4cccc(Cl)c34)C2=O)c2cc(Cl)ccc2C1=O,shipment_SMILES,,1.67,,1,5.8
CVD-0019646,Clc1ccc2CN(C[C@@]3(CC(=O)N(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,LUO-POS-868e8996-10,"ClC=1C=CC=2CN(C[C@@]3(CC(=O)N(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CC6)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(CC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1 |o1:16|,shipment_SMILES,30.2,30.2,,1,4.5
CVD-0019645,Clc1ccc2CN(C[C@]3(CC(=O)N(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,LUO-POS-868e8996-9,"ClC=1C=CC=2CN(C[C@]3(CC(=O)N(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CC6)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1 |o1:16|,shipment_SMILES,< 0.0500,< 0.0500,,1,> 7.3
CVD-0019644,CNC(=O)CN1C[C@]2(CC(=O)N(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,LUO-POS-868e8996-8,"CNC(=O)CN1C[C@]2(CC(=O)N(C2=O)C=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C1=O |o1:7,r|",CNC(=O)CN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O |o1:7|,shipment_SMILES,84.6,84.6,,1,4.1
CVD-0019643,CNC(=O)CN1C[C@@]2(CC(=O)N(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,LUO-POS-868e8996-7,"CNC(=O)CN1C[C@@]2(CC(=O)N(C2=O)C=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C1=O |o1:7,r|",CNC(=O)CN1C[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O |o1:7|,shipment_SMILES,0.123,0.123,,1,6.9
CVD-0019638,CNC(=O)CN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,1,LUO-POS-868e8996-2,"CNC(=O)CN1C[C@@](C)(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4S1(=O)=O |o1:7,r|",CNC(=O)CN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O |o1:7|,shipment_SMILES,16.1,16.1,,1,4.8
CVD-0019637,CNC(=O)CN1C[C@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,1,LUO-POS-868e8996-1,"CNC(=O)CN1C[C@](C)(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4S1(=O)=O |o1:7,r|",CNC(=O)CN1C[C@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O |o1:7|,shipment_SMILES,0.0758,0.0758,,1,7.1
CVD-0019636,Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CNC1)C#N,1,MAT-POS-777f5926-4,"ClC=1C=CC=2CN(C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CNC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CNC1 |o1:16|,shipment_SMILES,0.0849,0.0706,0.0203,2,7.2
CVD-0019636,Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CNC1)C#N,1,MAT-POS-777f5926-4,"ClC=1C=CC=2CN(C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CNC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CNC1 |o1:16|,shipment_SMILES,0.0562,0.0706,0.0203,2,7.2
CVD-0019635,Clc1ccc2CN(C[C@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CNC1)C#N,1,MAT-POS-777f5926-3,"ClC=1C=CC=2CN(C[C@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CNC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CNC1 |o1:16|,shipment_SMILES,1.62,1.62,,1,5.8
CVD-0019634,Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[C@@H]1CCNC1=O,1,MAT-POS-777f5926-2,"ClC=1C=CC=2CN(C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)[C@@H]5CCNC5=O |&1:8,24,r|","O=C(Nc1cncc2ccccc12)[C@@H]1CN([C@@H]2CCNC2=O)Cc2ccc(Cl)cc21 |&1:13,16|",shipment_SMILES,4.09,4.09,,1,5.4
CVD-0019633,C[C@@H]1NC(=O)c2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,1,MAT-POS-777f5926-1,"C[C@@H]1NC(=O)C=2C=CC(Cl)=CC2[C@@H]1C(=O)NC=3C=NC=C4C=CC=CC34 |&1:1,12,r|","C[C@@H]1NC(=O)c2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12 |&1:1,12|",shipment_SMILES,0.454,0.454,,1,6.3
CVD-0019576,CC1(CS(=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CC1,1,MAT-POS-dd1fff26-2,"CC1(CS(=O)(=O)N2C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CC1 |o1:8,r|",CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1 |o1:15|,shipment_SMILES,0.0459,0.0652,0.0273,2,7.2
CVD-0019576,CC1(CS(=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CC1,1,MAT-POS-dd1fff26-2,"CC1(CS(=O)(=O)N2C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CC1 |o1:8,r|",CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1 |o1:15|,shipment_SMILES,0.0846,0.0652,0.0273,2,7.2
CVD-0019576,CC1(CS(=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CC1,1,MAT-POS-dd1fff26-2,"CC1(CS(=O)(=O)N2C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CC1 |o1:8,r|",CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1 |o1:15|,shipment_SMILES,< 0.0500,0.0652,0.0273,2,7.2
CVD-0019575,CC1(CS(=O)(=O)N2C[C@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CC1,1,MAT-POS-dd1fff26-1,"CC1(CS(=O)(=O)N2C[C@H](C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CC1 |o1:8,r|",CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CC1 |o1:15|,shipment_SMILES,4.58,4.58,,1,5.3
CVD-0019562,CC1(CNS(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2CCCCc12,1,ALP-POS-5fe48310-1,CC1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4CCCCC34,CC1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019558,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,1,LUO-POS-74179f4f-1,"CNC(=O)CN1C[C@H](C(=O)NC=2C=NC=C3C=C(Cl)C=CC23)C=4C=C(Cl)C=CC4C1=O |o1:7,r|",CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O |o1:7|,shipment_SMILES,0.149,0.149,,1,6.8
CVD-0019557,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,1,LUO-POS-edefcc0e-1,"CNC(=O)CN1C[C@@H](C(=O)NC=2C=NC=C3C=C(Cl)C=CC23)C=4C=C(Cl)C=CC4C1=O |o1:7,r|",CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O |o1:7|,shipment_SMILES,0.939,0.939,,1,6.0
CVD-0019556,Clc1ccc2c(c1)C(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc12,1,ALP-POS-4483ae88-4,ClC=1C=CC2=C(C1)C(CNS2(=O)=O)C(=O)NC=3C=NC=C4CCCCC34,O=C(Nc1cncc2c1CCCC2)C1CNS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,0.452,0.452,,1,6.3
CVD-0019555,CNC(=O)CN1CC(C(=O)Nc2cncc3CCCCc23)c2cc(Cl)ccc2C1=O,1,ALP-POS-4483ae88-3,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3CCCCC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3c2CCCC3)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.448,0.448,,1,6.3
CVD-0019554,CNC(=O)CN1CC2(CCN(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,1,ALP-POS-4483ae88-2,CNC(=O)CN1CC2(CCN(C2=O)C=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5S1(=O)=O,CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O,shipment_SMILES,0.275,0.275,,1,6.6
CVD-0019544,Cc1nc(CN2CC(C(=O)Nc3cncc4cc(ccc34)S(C)(=O)=O)c3cc(Cl)ccc3C2=O)c[nH]1,1,EDJ-MED-41558c53-6,CC1=NC(CN2CC(C(=O)NC=3C=NC=C4C=C(C=CC34)S(=O)(=O)C)C=5C=C(Cl)C=CC5C2=O)=CN1,Cc1nc(CN2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)c[nH]1,shipment_SMILES,0.226,0.226,,1,6.6
CVD-0019485,Fc1ccc2cncc(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)c2c1,1,MAT-POS-b4d6b7fc-9,FC=1C=CC=2C=NC=C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)C2C1,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1,shipment_SMILES,0.137,0.137,,1,6.9
CVD-0019484,Clc1ccc2CN(CC(C(=O)Nc3cncc4cccc(Cl)c34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MAT-POS-b4d6b7fc-8,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=C(Cl)C34)C2C1)S(=O)(=O)CC5(CC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1,shipment_SMILES,0.259,0.259,,1,6.6
CVD-0019482,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3cccc(Cl)c23)C1,1,MAT-POS-b4d6b7fc-6,CNC(=O)CN1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC=C(Cl)C45)C1,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4cccc(Cl)c34)C2=O)C1,shipment_SMILES,,3.28,,1,5.5
CVD-0019481,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccc(F)cc23)C1,1,MAT-POS-b4d6b7fc-5,CNC(=O)CN1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC(F)=CC45)C1,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(F)cc34)C2=O)C1,shipment_SMILES,0.267,0.267,,1,6.6
CVD-0019478,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-b4d6b7fc-2,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(NS(=O)(=O)C)C=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0442,0.0442,,1,7.4
CVD-0019478,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-b4d6b7fc-2,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(NS(=O)(=O)C)C=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,< 0.0500,0.0442,,1,7.4
CVD-0019477,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1,1,MAT-POS-b4d6b7fc-1,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(NS(=O)(=O)C)C=CC23)C=4C=C(Cl)C=CC4C1,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)C1,shipment_SMILES,0.0728,0.0728,,1,7.1
CVD-0019474,CNC(=O)c1ccc2cncc(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(C)CS(=O)(=O)C3)c2c1,1,MAT-POS-78ab8081-3,CNC(=O)C=1C=CC=2C=NC=C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(C)CS(=O)(=O)C5)C2C1,CNC(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C)CS(=O)(=O)C4)Cc4ccc(Cl)cc43)c2c1,shipment_SMILES,0.110,0.11,,1,7.0
CVD-0019473,CN(C)CCOc1ccc2cncc(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)c2c1,1,MAT-POS-78ab8081-2,CN(C)CCOC=1C=CC=2C=NC=C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)C2C1,CN(C)CCOc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,shipment_SMILES,0.117,0.117,,1,6.9
CVD-0019472,Clc1ccc2CN(CC(C(=O)Nc3cncc4cc(NS(=O)(=O)C5CC5)ccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MAT-POS-22373164-4,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=C(NS(=O)(=O)C5CC5)C=CC34)C2C1)S(=O)(=O)CC6(CC6)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(NS(=O)(=O)C5CC5)ccc34)C2)CC1,shipment_SMILES,< 0.0500,< 0.0500,,1,> 7.3
CVD-0019471,CC(C)S(=O)(=O)Nc1ccc2c(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1,1,MAT-POS-22373164-3,CC(C)S(=O)(=O)NC=1C=CC=2C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)=CN=CC2C1,CC(C)S(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,shipment_SMILES,0.0898,0.0898,,1,7.0
CVD-0019470,CCS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1,1,MAT-POS-22373164-2,CCS(=O)(=O)NC=1C=CC=2C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)=CN=CC2C1,CCS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,shipment_SMILES,< 0.0500,< 0.0500,,1,> 7.3
CVD-0019469,CN(c1ccc2c(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1)S(C)(=O)=O,1,MAT-POS-22373164-1,CN(C=1C=CC=2C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)=CN=CC2C1)S(=O)(=O)C,CN(c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O,shipment_SMILES,0.232,0.232,,1,6.6
CVD-0019468,CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1,1,MAT-POS-c7726e07-8,"CS(=O)(=O)NC=1C=CC=2C(NC(=O)[C@@H]3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)=CN=CC2C1 |o1:13,r|",CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1 |o1:13|,shipment_SMILES,< 0.0500,< 0.0500,,1,> 7.3
CVD-0019467,CS(=O)(=O)Nc1ccc2c(NC(=O)[C@H]3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1,1,MAT-POS-c7726e07-7,"CS(=O)(=O)NC=1C=CC=2C(NC(=O)[C@H]3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)=CN=CC2C1 |o1:13,r|",CS(=O)(=O)Nc1ccc2c(NC(=O)[C@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1 |o1:13|,shipment_SMILES,0.742,0.742,,1,6.1
CVD-0019466,CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(C2=O)c2cncc3ccccc23)C1,1,MAT-POS-c7726e07-6,"CNC(=O)CN1CC=2C=CC(Cl)=CC2[C@]3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C1 |o1:14,r|",CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1 |o1:14|,shipment_SMILES,,11.9,,1,4.9
CVD-0019465,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(C2=O)c2cncc3ccccc23)C1,1,MAT-POS-c7726e07-5,"CNC(=O)CN1CC=2C=CC(Cl)=CC2[C@@]3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C1 |o1:14,r|",CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1 |o1:14|,shipment_SMILES,,0.0764,0.0263,2,7.1
CVD-0019464,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-c7726e07-4,"CNC(=O)CN1C[C@@H](C(=O)NC=2C=NC=C3C=CC(F)=CC23)C=4C=C(Cl)C=CC4C1=O |o1:7,r|",CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O |o1:7|,shipment_SMILES,0.0946,0.0946,,1,7.0
CVD-0019463,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-c7726e07-3,"CNC(=O)CN1C[C@H](C(=O)NC=2C=NC=C3C=CC(F)=CC23)C=4C=C(Cl)C=CC4C1=O |o1:7,r|",CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O |o1:7|,shipment_SMILES,0.0964,0.0964,,1,7.0
CVD-0019460,CNC(=O)CN1CC2(CCN(C2=O)c2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,1,EDG-MED-b1ef7fe3-4,CNC(=O)CN1CC2(CCN(C2=O)C=3C=NC=C4C=C(Cl)C=CC34)C=5C=C(Cl)C=CC5C1=O,CNC(=O)CN1CC2(CCN(c3cncc4cc(Cl)ccc34)C2=O)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.449,0.449,,1,6.3
CVD-0019459,CNC(=O)CN1CC2(CCN(C2=O)c2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,1,EDG-MED-b1ef7fe3-3,CNC(=O)CN1CC2(CCN(C2=O)C=3C=NC=C4C=C(F)C=CC34)C=5C=C(Cl)C=CC5C1=O,CNC(=O)CN1CC2(CCN(c3cncc4cc(F)ccc34)C2=O)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.426,0.426,,1,6.4
CVD-0019457,CNC(=O)CN1CC2(CCN(C2=O)c2cncc3ccc(Cl)cc23)c2cc(Cl)ccc2C1=O,1,EDG-MED-b1ef7fe3-1,CNC(=O)CN1CC2(CCN(C2=O)C=3C=NC=C4C=CC(Cl)=CC34)C=5C=C(Cl)C=CC5C1=O,CNC(=O)CN1CC2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.143,0.143,,1,6.8
CVD-0019456,C[C@@]1(CNS(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,MAT-POS-806462de-2,"C[C@@]1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 |o1:1,r|",C[C@]1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21 |o1:1|,shipment_SMILES,0.0968,0.0968,,1,7.0
CVD-0019455,C[C@]1(CNS(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,MAT-POS-806462de-1,"C[C@]1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 |o1:1,r|",C[C@@]1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21 |o1:1|,shipment_SMILES,2.53,2.53,,1,5.6
CVD-0019426,CNC(=O)CN1C(C)C(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O,1,EDG-MED-ee636701-1,CNC(=O)CN1C(C)C(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1C,shipment_SMILES,< 0.0500,< 0.0500,,1,> 7.3
CVD-0019423,CC1(CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2cc(ccc12)S(C)(=O)=O,1,EDG-MED-b8f93667-6,CC1(CN(CC2CC2)S(=O)(=O)C=3C=CC(Cl)=CC31)C(=O)NC=4C=NC=C5C=C(C=CC45)S(=O)(=O)C,CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,0.615,0.615,,1,6.2
CVD-0019421,CN1CC(C)(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2S1(=O)=O,1,EDG-MED-b8f93667-4,CN1CC(C)(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4S1(=O)=O,CN1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O,shipment_SMILES,0.523,0.523,,1,6.3
CVD-0019417,CC1(CNS(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2cccc(Cl)c12,1,MAT-POS-c88128cb-15,CC1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=C(Cl)C34,CC1(C(=O)Nc2cncc3cccc(Cl)c23)CNS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,1.87,1.87,,1,5.7
CVD-0019416,CC1(CNS(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2cc(ccc12)S(C)(=O)=O,1,MAT-POS-c88128cb-14,CC1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=C(C=CC34)S(=O)(=O)C,CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,0.172,0.172,,1,6.8
CVD-0019414,CC1(CNS(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2ccc(F)cc12,1,MAT-POS-c88128cb-12,CC1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC(F)=CC34,CC1(C(=O)Nc2cncc3ccc(F)cc23)CNS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,0.441,0.441,,1,6.4
CVD-0019407,CC1(CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,MAT-POS-c88128cb-5,CC1(CN(CC2CC2)S(=O)(=O)C=3C=CC(Cl)=CC31)C(=O)NC=4C=NC=C5C=CC=CC45,CC1(C(=O)Nc2cncc3ccccc23)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,0.634,0.634,,1,6.2
CVD-0019406,CC(C)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,1,MAT-POS-c88128cb-4,CC(C)CN1CC(C)(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4S1(=O)=O,CC(C)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,shipment_SMILES,0.153,0.153,,1,6.8
CVD-0019403,CC(C)CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccc(cc23)C(C)(C)O)c2cc(Cl)ccc2C1,1,MAT-POS-c88128cb-1,CC(C)CS(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC(=CC23)C(C)(C)O)C=4C=C(Cl)C=CC4C1,CC(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1,shipment_SMILES,1.22,1.22,,1,5.9
CVD-0019400,CN(C)CCOc1ccc2cncc(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(C)CS(=O)(=O)C3)c2c1,1,MAT-POS-83f73d0a-2,CN(C)CCOC=1C=CC=2C=NC=C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(C)CS(=O)(=O)C5)C2C1,CN(C)CCOc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C)CS(=O)(=O)C4)Cc4ccc(Cl)cc43)c2c1,shipment_SMILES,,0.125,,1,6.9
CVD-0019399,CC(C)(O)c1ccc2cncc(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(C)CS(=O)(=O)C3)c2c1,1,MAT-POS-83f73d0a-1,CC(C)(O)C=1C=CC=2C=NC=C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(C)CS(=O)(=O)C5)C2C1,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(C(C)(C)O)cc34)C2)CS(=O)(=O)C1,shipment_SMILES,,2.36,,1,5.6
CVD-0019392,CC1(CN(CC(=O)NC2CC2)S(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2cc(ccc12)S(C)(=O)=O,1,EDJ-MED-dac03e7f-2,CC1(CN(CC(=O)NC2CC2)S(=O)(=O)C=3C=CC(Cl)=CC31)C(=O)NC=4C=NC=C5C=C(C=CC45)S(=O)(=O)C,CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC(=O)NC2CC2)S(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,0.468,0.468,,1,6.3
CVD-0019380,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(cc23)C(C)(C)O)c2cc(Cl)ccc2C1=O,1,MAT-POS-97ec4bd1-4,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC(=CC23)C(C)(C)O)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.384,0.384,,1,6.4
CVD-0019379,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(cc23)C(C)(C)O)c2cc(Cl)ccc2C1,1,MAT-POS-97ec4bd1-3,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC(=CC23)C(C)(C)O)C=4C=C(Cl)C=CC4C1,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1,shipment_SMILES,0.564,0.564,,1,6.2
CVD-0019378,CC(C)(O)c1ccc2cncc(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)c2c1,1,MAT-POS-97ec4bd1-2,CC(C)(O)C=1C=CC=2C=NC=C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)C2C1,CC(C)(O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,shipment_SMILES,1.14,1.14,,1,5.9
CVD-0019377,COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccc(cc34)C(C)(C)O)c3cc(Cl)ccc3C2)CC1,1,MAT-POS-97ec4bd1-1,COC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC(=CC34)C(C)(C)O)C=5C=C(Cl)C=CC5C2)CC1,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(C(C)(C)O)cc34)C2)CC1,shipment_SMILES,1.77,1.77,,1,5.8
CVD-0019375,COC1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2cc(ccc12)S(=O)(=O)N(C)C,1,EDJ-MED-1b46f08e-1,COC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=C(C=CC34)S(=O)(=O)N(C)C,COC1(C(=O)Nc2cncc3cc(S(=O)(=O)N(C)C)ccc23)CCOc2ccc(Cl)cc21,shipment_SMILES,0.458,0.458,,1,6.3
CVD-0019373,COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4cc(ccc34)S(C)(=O)=O)c3cc(Cl)ccc3C2=O)CC1,1,EDJ-MED-968bafd9-2,COC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=C(C=CC34)S(=O)(=O)C)C=5C=C(Cl)C=CC5C2=O)CC1,COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)CC1,shipment_SMILES,0.773,0.773,,1,6.1
CVD-0019372,COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1,1,EDJ-MED-968bafd9-1,COC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2=O)CC1,COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1,shipment_SMILES,0.371,< 0.211,0.227,2,> 6.7
CVD-0019372,COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1,1,EDJ-MED-968bafd9-1,COC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2=O)CC1,COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1,shipment_SMILES,< 0.0500,< 0.211,0.227,2,> 6.7
CVD-0019370,Fc1cc(Cl)c2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,EDJ-MED-c5ca5386-1,FC=1C=C(Cl)C=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)cc(Cl)c12,shipment_SMILES,0.718,0.718,,1,6.1
CVD-0019369,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-e69ed63d-18,CS(=O)(=O)C=1C=CC=2C(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)C=4C=CC(Cl)=CC34)=CN=CC2C1,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)c4ccc(Cl)cc43)cncc2c1,shipment_SMILES,0.287,0.287,,1,6.5
CVD-0019368,Fc1ccc2c(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-e69ed63d-17,FC=1C=CC=2C(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)C=4C=CC(Cl)=CC34)=CN=CC2C1,O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F,shipment_SMILES,0.879,0.879,,1,6.1
CVD-0019367,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-e69ed63d-16,CS(=O)(=O)C=1C=CC=2C(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)C=5C=CC(Cl)=CC35)=CN=CC2C1,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1,shipment_SMILES,0.174,0.176,0.00359,2,6.8
CVD-0019367,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-e69ed63d-16,CS(=O)(=O)C=1C=CC=2C(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)C=5C=CC(Cl)=CC35)=CN=CC2C1,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1,shipment_SMILES,0.179,0.176,0.00359,2,6.8
CVD-0019366,Fc1ccc2c(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-e69ed63d-15,FC=1C=CC=2C(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)C=5C=CC(Cl)=CC35)=CN=CC2C1,O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC1CC1,shipment_SMILES,0.216,0.216,,1,6.7
CVD-0019365,CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O,1,EDJ-MED-e69ed63d-14,CCCNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O,CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.209,0.168,0.0578,2,6.8
CVD-0019365,CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O,1,EDJ-MED-e69ed63d-14,CCCNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O,CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.127,0.168,0.0578,2,6.8
CVD-0019364,CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-e69ed63d-13,CCCNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(F)C=CC23)C=4C=C(Cl)C=CC4C1=O,CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.320,0.32,,1,6.5
CVD-0019363,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-e69ed63d-11,CC(C)(C)NC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(F)C=CC23)C=4C=C(Cl)C=CC4C1=O,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,1.01,1.01,,1,6.0
CVD-0019362,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CCC4)C(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-e69ed63d-10,CS(=O)(=O)C=1C=CC=2C(NC(=O)C3CN(CC(=O)NC4CCC4)C(=O)C=5C=CC(Cl)=CC35)=CN=CC2C1,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CCC4)C(=O)c4ccc(Cl)cc43)cncc2c1,shipment_SMILES,0.252,0.252,,1,6.6
CVD-0019361,Fc1ccc2c(NC(=O)C3CN(CC(=O)NC4CCC4)C(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-e69ed63d-9,FC=1C=CC=2C(NC(=O)C3CN(CC(=O)NC4CCC4)C(=O)C=5C=CC(Cl)=CC35)=CN=CC2C1,O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CCC1,shipment_SMILES,0.340,0.34,,1,6.5
CVD-0019360,CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O,1,EDJ-MED-e69ed63d-8,CCNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O,CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.134,0.101,0.0471,2,7.0
CVD-0019360,CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O,1,EDJ-MED-e69ed63d-8,CCNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O,CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0675,0.101,0.0471,2,7.0
CVD-0019359,CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-e69ed63d-7,CCNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(F)C=CC23)C=4C=C(Cl)C=CC4C1=O,CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.161,0.161,,1,6.8
CVD-0019358,Fc1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-e69ed63d-6,FC=1C=CC=2C(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)C=5C=CC(Cl)=CC35)=CN=CC2C1,O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1COC1,shipment_SMILES,1.01,1.01,,1,6.0
CVD-0019357,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CC4)C(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-e69ed63d-4,CS(=O)(=O)C=1C=CC=2C(NC(=O)C3CN(CC(=O)NC4CC4)C(=O)C=5C=CC(Cl)=CC35)=CN=CC2C1,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1,shipment_SMILES,0.214,0.214,,1,6.7
CVD-0019356,Fc1ccc2c(NC(=O)C3CN(CC(=O)NC4CC4)C(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-e69ed63d-3,FC=1C=CC=2C(NC(=O)C3CN(CC(=O)NC4CC4)C(=O)C=5C=CC(Cl)=CC35)=CN=CC2C1,O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CC1,shipment_SMILES,0.556,0.556,,1,6.3
CVD-0019355,CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O,1,EDJ-MED-e69ed63d-2,CC(C)NC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O,CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.332,0.332,,1,6.5
CVD-0019354,CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-e69ed63d-1,CC(C)NC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(F)C=CC23)C=4C=C(Cl)C=CC4C1=O,CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.810,0.81,,1,6.1
CVD-0019353,Clc1ccc2OCCC3(CCN(C3)c3cncc4cccc(Cl)c34)c2c1,1,EDJ-MED-e78d5f1a-1,ClC=1C=CC=2OCCC3(CCN(C3)C=4C=NC=C5C=CC=C(Cl)C45)C2C1,Clc1ccc2c(c1)C1(CCO2)CCN(c2cncc3cccc(Cl)c23)C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019352,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O,1,EDJ-MED-3bfd841e-1,CNC(=O)CN1CC(C)(C(=O)NC=2C=NC=C3C=C(F)C=CC23)C=4C=C(Cl)C=CC4S1(=O)=O,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O,shipment_SMILES,0.248,0.248,,1,6.6
CVD-0019351,Clc1ccc2OC3CC(C3)(C(=O)Nc3cncc4cccc(Cl)c34)c2c1,1,EDJ-MED-c3ea9889-8,ClC=1C=CC=2OC3CC(C3)(C(=O)NC=4C=NC=C5C=CC=C(Cl)C45)C2C1,O=C(Nc1cncc2cccc(Cl)c12)C12CC(C1)Oc1ccc(Cl)cc12,shipment_SMILES,75.1,75.1,,1,4.1
CVD-0019350,Clc1ccc2OC3CC(C3)(C(=O)Nc3cncc4cc(Cl)ccc34)c2c1,1,EDJ-MED-c3ea9889-7,ClC=1C=CC=2OC3CC(C3)(C(=O)NC=4C=NC=C5C=C(Cl)C=CC45)C2C1,O=C(Nc1cncc2cc(Cl)ccc12)C12CC(C1)Oc1ccc(Cl)cc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019349,Fc1ccc2c(NC(=O)C34CC(C3)Oc3ccc(Cl)cc43)cncc2c1,1,EDJ-MED-c3ea9889-6,FC=1C=CC=2C(NC(=O)C3(CC4C3)C=5C=C(Cl)C=CC5O4)=CN=CC2C1,O=C(Nc1cncc2cc(F)ccc12)C12CC(C1)Oc1ccc(Cl)cc12,shipment_SMILES,76.6,76.6,,1,4.1
CVD-0019348,CS(=O)(=O)c1ccc2c(NC(=O)C34CC(C3)Oc3ccc(Cl)cc43)cncc2c1,1,EDJ-MED-c3ea9889-5,CS(=O)(=O)C=1C=CC=2C(NC(=O)C3(CC4C3)C=5C=C(Cl)C=CC5O4)=CN=CC2C1,CS(=O)(=O)c1ccc2c(NC(=O)C34CC(C3)Oc3ccc(Cl)cc34)cncc2c1,shipment_SMILES,22.9,22.9,,1,4.6
CVD-0019347,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O,1,EDJ-MED-c3ea9889-4,CNC(=O)CN1CC(C)(C(=O)NC=2C=NC=C3C=CC=C(Cl)C23)C=4C=C(Cl)C=CC4S1(=O)=O,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O,shipment_SMILES,,1.16,,1,5.9
CVD-0019346,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2S1(=O)=O,1,EDJ-MED-c3ea9889-3,CNC(=O)CN1CC(C)(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4S1(=O)=O,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O,shipment_SMILES,0.189,0.16,0.0413,2,6.8
CVD-0019346,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2S1(=O)=O,1,EDJ-MED-c3ea9889-3,CNC(=O)CN1CC(C)(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4S1(=O)=O,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O,shipment_SMILES,0.131,0.16,0.0413,2,6.8
CVD-0019345,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2S1(=O)=O,1,EDJ-MED-c3ea9889-2,CNC(=O)CN1CC(C)(C(=O)NC=2C=NC=C3C=C(Cl)C=CC23)C=4C=C(Cl)C=CC4S1(=O)=O,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2S1(=O)=O,shipment_SMILES,0.393,0.393,,1,6.4
CVD-0019343,CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-0186a59b-8,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=C(Cl)C23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0917,0.0917,,1,7.0
CVD-0019337,CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4cc(ccc34)S(C)(=O)=O)c3cc(Cl)ccc3C2)CS(=O)(=O)C1,1,EDJ-MED-ede277f6-12,CC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=C(C=CC34)S(=O)(=O)C)C=5C=C(Cl)C=CC5C2)CS(=O)(=O)C1,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)C2)CS(=O)(=O)C1,shipment_SMILES,0.147,0.115,0.0447,2,6.9
CVD-0019337,CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4cc(ccc34)S(C)(=O)=O)c3cc(Cl)ccc3C2)CS(=O)(=O)C1,1,EDJ-MED-ede277f6-12,CC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=C(C=CC34)S(=O)(=O)C)C=5C=C(Cl)C=CC5C2)CS(=O)(=O)C1,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)C2)CS(=O)(=O)C1,shipment_SMILES,0.0836,0.115,0.0447,2,6.9
CVD-0019336,CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4cccc(Cl)c34)c3cc(Cl)ccc3C2)CS(=O)(=O)C1,1,EDJ-MED-ede277f6-11,CC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=C(Cl)C34)C=5C=C(Cl)C=CC5C2)CS(=O)(=O)C1,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CS(=O)(=O)C1,shipment_SMILES,0.957,0.957,,1,6.0
CVD-0019307,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O,1,EDJ-MED-d165ed91-4,CC(C)(C)NC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,,0.248,,1,6.6
CVD-0019306,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-d165ed91-3,CS(=O)(=O)C=1C=CC=2C(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)C=5C=CC(Cl)=CC35)=CN=CC2C1,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)cncc2c1,shipment_SMILES,,0.866,,1,6.1
CVD-0019283,Clc1ccc2CN(C[C@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCS(=O)(=O)CC1)C#N,1,MAT-POS-bf364d7a-12,"ClC=1C=CC=2CN(C[C@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCS(=O)(=O)CC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1 |o1:16|,shipment_SMILES,15.3,15.3,,1,4.8
CVD-0019282,Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCS(=O)(=O)CC1)C#N,1,MAT-POS-bf364d7a-11,"ClC=1C=CC=2CN(C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCS(=O)(=O)CC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1 |o1:16|,shipment_SMILES,0.0524,< 0.0613,0.0175,3,> 7.2
CVD-0019282,Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCS(=O)(=O)CC1)C#N,1,MAT-POS-bf364d7a-11,"ClC=1C=CC=2CN(C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCS(=O)(=O)CC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1 |o1:16|,shipment_SMILES,0.0814,< 0.0613,0.0175,3,> 7.2
CVD-0019282,Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCS(=O)(=O)CC1)C#N,1,MAT-POS-bf364d7a-11,"ClC=1C=CC=2CN(C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCS(=O)(=O)CC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1 |o1:16|,shipment_SMILES,< 0.0500,< 0.0613,0.0175,3,> 7.2
CVD-0019281,Clc1ccc2CN(C[C@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCOCC1)C#N,1,MAT-POS-bf364d7a-10,"ClC=1C=CC=2CN(C[C@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCOCC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CCOCC1 |o1:16|,shipment_SMILES,15.2,15.2,,1,4.8
CVD-0019280,Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCOCC1)C#N,1,MAT-POS-bf364d7a-9,"ClC=1C=CC=2CN(C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCOCC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CCOCC1 |o1:16|,shipment_SMILES,0.0875,0.0737,0.0194,2,7.1
CVD-0019280,Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCOCC1)C#N,1,MAT-POS-bf364d7a-9,"ClC=1C=CC=2CN(C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCOCC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CCOCC1 |o1:16|,shipment_SMILES,0.0600,0.0737,0.0194,2,7.1
CVD-0019279,COC1(CS(=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CC1,1,MAT-POS-bf364d7a-8,"COC1(CS(=O)(=O)N2C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CC1 |o1:9,r|",COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1 |o1:16|,shipment_SMILES,0.0802,0.0675,0.018,2,7.2
CVD-0019279,COC1(CS(=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CC1,1,MAT-POS-bf364d7a-8,"COC1(CS(=O)(=O)N2C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CC1 |o1:9,r|",COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1 |o1:16|,shipment_SMILES,0.0548,0.0675,0.018,2,7.2
CVD-0019278,COC1(CS(=O)(=O)N2C[C@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CC1,1,MAT-POS-bf364d7a-7,"COC1(CS(=O)(=O)N2C[C@H](C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CC1 |o1:9,r|",COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CC1 |o1:16|,shipment_SMILES,18.5,18.5,,1,4.7
CVD-0019277,CC(C)(CS(=O)(=O)N1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1)C#N,1,MAT-POS-bf364d7a-6,"CC(C)(CS(=O)(=O)N1C[C@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1)C#N |o1:9,r|",CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1 |o1:18|,shipment_SMILES,13.2,13.2,,1,4.9
CVD-0019276,Clc1ccc2CN(C[C@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CS(=O)(=O)C1,1,MAT-POS-bf364d7a-4,"ClC=1C=CC=2CN(C[C@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5CS(=O)(=O)C5 |o1:8,r|",O=C(Nc1cncc2ccccc12)[C@H]1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21 |o1:13|,shipment_SMILES,0.0737,0.0772,0.0287,3,7.1
CVD-0019276,Clc1ccc2CN(C[C@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CS(=O)(=O)C1,1,MAT-POS-bf364d7a-4,"ClC=1C=CC=2CN(C[C@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5CS(=O)(=O)C5 |o1:8,r|",O=C(Nc1cncc2ccccc12)[C@H]1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21 |o1:13|,shipment_SMILES,0.108,0.0772,0.0287,3,7.1
CVD-0019276,Clc1ccc2CN(C[C@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CS(=O)(=O)C1,1,MAT-POS-bf364d7a-4,"ClC=1C=CC=2CN(C[C@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5CS(=O)(=O)C5 |o1:8,r|",O=C(Nc1cncc2ccccc12)[C@H]1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21 |o1:13|,shipment_SMILES,0.0505,0.0772,0.0287,3,7.1
CVD-0019275,Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CS(=O)(=O)C1,1,MAT-POS-bf364d7a-3,"ClC=1C=CC=2CN(C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5CS(=O)(=O)C5 |o1:8,r|",O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21 |o1:13|,shipment_SMILES,8.23,8.23,,1,5.1
CVD-0019274,CC1(CS(=O)(=O)N2C[C@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CS(=O)(=O)C1,1,MAT-POS-bf364d7a-2,"CC1(CS(=O)(=O)N2C[C@H](C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CS(=O)(=O)C1 |o1:8,r|",CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1 |o1:15|,shipment_SMILES,26.3,26.3,,1,4.6
CVD-0019273,CC1(CS(=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CS(=O)(=O)C1,1,MAT-POS-bf364d7a-1,"CC1(CS(=O)(=O)N2C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CS(=O)(=O)C1 |o1:8,r|",CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1 |o1:15|,shipment_SMILES,0.0349,0.0269,0.0113,2,7.6
CVD-0019273,CC1(CS(=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CS(=O)(=O)C1,1,MAT-POS-bf364d7a-1,"CC1(CS(=O)(=O)N2C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CS(=O)(=O)C1 |o1:8,r|",CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1 |o1:15|,shipment_SMILES,0.0189,0.0269,0.0113,2,7.6
CVD-0019273,CC1(CS(=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CS(=O)(=O)C1,1,MAT-POS-bf364d7a-1,"CC1(CS(=O)(=O)N2C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CS(=O)(=O)C1 |o1:8,r|",CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1 |o1:15|,shipment_SMILES,< 0.0500,0.0269,0.0113,2,7.6
CVD-0019236,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,1,MAT-POS-e119ab4f-5,CNC(=O)CN1CC(C)(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4S1(=O)=O,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,shipment_SMILES,0.249,0.195,0.0774,2,6.7
CVD-0019236,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,1,MAT-POS-e119ab4f-5,CNC(=O)CN1CC(C)(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4S1(=O)=O,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,shipment_SMILES,0.140,0.195,0.0774,2,6.7
CVD-0019235,Clc1ccc2OC3CC(C3)(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-e119ab4f-4,ClC=1C=CC=2OC3CC(C3)(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(Nc1cncc2ccccc12)C12CC(C1)Oc1ccc(Cl)cc12,shipment_SMILES,56.4,56.4,,1,4.2
CVD-0019234,CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(C)c23)c2cc(Cl)ccc2C1=O,1,MAT-POS-e119ab4f-3,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=C(C)C23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(C)c23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.361,0.361,,1,6.4
CVD-0019233,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-e119ab4f-2,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC(F)=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.170,0.12,0.0441,3,6.9
CVD-0019233,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-e119ab4f-2,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC(F)=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0988,0.12,0.0441,3,6.9
CVD-0019233,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-e119ab4f-2,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC(F)=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0896,0.12,0.0441,3,6.9
CVD-0019232,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-e119ab4f-1,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(F)C=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,,0.153,,1,6.8
CVD-0019231,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-a54ce14d-3,"CNC(=O)CN1C[C@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O |o1:7,r|",CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O |o1:7|,shipment_SMILES,1.52,1.52,,1,5.8
CVD-0019230,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-a54ce14d-2,"CNC(=O)CN1C[C@@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O |o1:7,r|",CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O |o1:7|,shipment_SMILES,0.0197,0.0197,,1,7.7
CVD-0019230,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-a54ce14d-2,"CNC(=O)CN1C[C@@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O |o1:7,r|",CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O |o1:7|,shipment_SMILES,< 0.0500,0.0197,,1,7.7
CVD-0019229,Clc1ccc2OCCC(C(=O)Nc3cncn3-c3cccnc3)c2c1,1,MAT-POS-a54ce14d-1,ClC=1C=CC=2OCCC(C(=O)NC3=CN=CN3C=4C=CC=NC4)C2C1,O=C(Nc1cncn1-c1cccnc1)C1CCOc2ccc(Cl)cc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019204,CNC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,1,EDJ-MED-2791eece-12,CNC(=O)N1CCC=2C=CC(Cl)=CC2C1C(=O)NC=3C=NC=C4C=CC=CC34,CNC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,shipment_SMILES,2.47,2.47,,1,5.6
CVD-0019203,CN(C)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,1,EDJ-MED-2791eece-11,CN(C)S(=O)(=O)N1CCC=2C=CC(Cl)=CC2C1C(=O)NC=3C=NC=C4C=CC=CC34,CN(C)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,shipment_SMILES,1.97,1.97,,1,5.7
CVD-0019202,Clc1ccc2CCN(C(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)C1CC1,1,EDJ-MED-2791eece-10,ClC=1C=CC=2CCN(C(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)C5CC5,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CC1,shipment_SMILES,1.14,1.14,,1,5.9
CVD-0019200,CN(C)C(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,1,EDJ-MED-2791eece-7,CN(C)C(=O)CN1CCC=2C=CC(Cl)=CC2C1C(=O)NC=3C=NC=C4C=CC=CC34,CN(C)C(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,shipment_SMILES,1.54,1.54,,1,5.8
CVD-0019198,Clc1ccc2CCN(C(C(=O)Nc3cncc4ccccc34)c2c1)C(=O)CC#N,1,EDJ-MED-2791eece-4,ClC=1C=CC=2CCN(C(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)C(=O)CC#N,N#CCC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,shipment_SMILES,6.51,6.51,,1,5.2
CVD-0019197,COCCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,1,EDJ-MED-2791eece-3,COCCN1CCC=2C=CC(Cl)=CC2C1C(=O)NC=3C=NC=C4C=CC=CC34,COCCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,shipment_SMILES,1.88,1.88,,1,5.7
CVD-0019185,COCc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,1,MAT-POS-90fd5f68-39,COCC=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1,COCc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,shipment_SMILES,2.21,2.21,,1,5.7
CVD-0019184,OC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-90fd5f68-38,OC(=O)C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)O)ccc12,shipment_SMILES,3.81,3.81,,1,5.4
CVD-0019183,OC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,1,MAT-POS-90fd5f68-37,OC(=O)C=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(C(=O)O)cc12,shipment_SMILES,1.63,1.63,,1,5.8
CVD-0019178,Clc1cccc(CC(=O)Nc2cncc3ccc(OCCN4CCCC4)cc23)c1,1,MAT-POS-90fd5f68-32,ClC=1C=CC=C(CC(=O)NC=2C=NC=C3C=CC(OCCN4CCCC4)=CC23)C1,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCCN3CCCC3)cc12,shipment_SMILES,1.13,1.13,,1,5.9
CVD-0019177,CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,1,MAT-POS-90fd5f68-31,CN(C)CCOC=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1,CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,shipment_SMILES,0.892,0.892,,1,6.0
CVD-0019174,CN(c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1)S(C)(=O)=O,1,MAT-POS-90fd5f68-28,CN(C=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1)S(=O)(=O)C,CN(c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1)S(C)(=O)=O,shipment_SMILES,3.01,3.01,,1,5.5
CVD-0019170,FC(F)(F)COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,1,MAT-POS-90fd5f68-23,FC(F)(F)COC=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCC(F)(F)F)cc12,shipment_SMILES,1.09,1.09,,1,6.0
CVD-0019169,CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,1,MAT-POS-90fd5f68-22,CC(=O)NC=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1,CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,shipment_SMILES,0.398,0.398,,1,6.4
CVD-0019168,CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,1,MAT-POS-90fd5f68-21,CN(C)C(=O)C=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1,CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,shipment_SMILES,3.35,3.35,,1,5.5
CVD-0019167,CNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,1,MAT-POS-90fd5f68-20,CNC(=O)C=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1,CNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,shipment_SMILES,0.899,0.899,,1,6.0
CVD-0019166,NC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,1,MAT-POS-90fd5f68-19,NC(=O)C=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1,NC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,shipment_SMILES,1.10,1.1,,1,6.0
CVD-0019161,Clc1cccc(CC(=O)Nc2cncc3cc(OCCN4CCCC4)ccc23)c1,1,MAT-POS-90fd5f68-14,ClC=1C=CC=C(CC(=O)NC=2C=NC=C3C=C(OCCN4CCCC4)C=CC23)C1,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCCN3CCCC3)ccc12,shipment_SMILES,2.15,2.15,,1,5.7
CVD-0019160,CN(C)CCOc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-90fd5f68-13,CN(C)CCOC=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,CN(C)CCOc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,shipment_SMILES,2.83,2.83,,1,5.5
CVD-0019159,CS(=O)(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-90fd5f68-12,CS(=O)(=O)NC=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,CS(=O)(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,shipment_SMILES,0.882,0.882,,1,6.1
CVD-0019157,CN(c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1)S(C)(=O)=O,1,MAT-POS-90fd5f68-10,CN(C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1)S(=O)(=O)C,CN(c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1)S(C)(=O)=O,shipment_SMILES,2.70,2.7,,1,5.6
CVD-0019154,CN(C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-90fd5f68-7,CN(C)C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,CN(C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,shipment_SMILES,6.78,6.78,,1,5.2
CVD-0019152,FC(F)(F)COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-90fd5f68-5,FC(F)(F)COC=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCC(F)(F)F)ccc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019151,CC(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-90fd5f68-4,CC(=O)NC=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,CC(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,shipment_SMILES,0.392,0.392,,1,6.4
CVD-0019150,CN(C)C(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-90fd5f68-3,CN(C)C(=O)C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,CN(C)C(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,shipment_SMILES,2.44,2.44,,1,5.6
CVD-0019149,CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-90fd5f68-2,CNC(=O)C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,shipment_SMILES,1.69,1.69,,1,5.8
CVD-0019148,NC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-90fd5f68-1,NC(=O)C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,NC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,shipment_SMILES,1.59,1.59,,1,5.8
CVD-0019147,CNS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,1,EDJ-MED-b774e9fe-3,CNS(=O)(=O)N1CCC=2C=CC(Cl)=CC2C1C(=O)NC=3C=NC=C4C=CC=CC34,CNS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,shipment_SMILES,,1.55,,1,5.8
CVD-0019146,CS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,1,EDJ-MED-b774e9fe-2,CS(=O)(=O)N1CCC=2C=CC(Cl)=CC2C1C(=O)NC=3C=NC=C4C=CC=CC34,CS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,shipment_SMILES,1.60,1.6,,1,5.8
CVD-0019145,CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,1,EDJ-MED-b774e9fe-1,CC(=O)N1CCC=2C=CC(Cl)=CC2C1C(=O)NC=3C=NC=C4C=CC=CC34,CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,shipment_SMILES,2.85,2.85,,1,5.5
CVD-0019144,Clc1ccc2C(=O)N(CC(=O)NC3COC3)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,EDJ-MED-43f8f7d6-6,ClC=1C=CC=2C(=O)N(CC(=O)NC3COC3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1COC1,shipment_SMILES,0.761,0.761,,1,6.1
CVD-0019143,Clc1ccc2C(=O)N(CC(=O)NC3CC3)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,EDJ-MED-43f8f7d6-4,ClC=1C=CC=2C(=O)N(CC(=O)NC3CC3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CC1,shipment_SMILES,0.113,0.113,,1,6.9
CVD-0019142,CN(C)C(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,RAL-THA-5e0a6f1a-1,CN(C)C(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CN(C)C(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.734,0.734,,1,6.1
CVD-0019141,Clc1ccc2C(=O)N(CC(=O)NCC3CCC3)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,RAL-THA-a9c31980-9,ClC=1C=CC=2C(=O)N(CC(=O)NCC3CCC3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC1CCC1,shipment_SMILES,0.107,0.107,,1,7.0
CVD-0019140,FC(F)(F)CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,RAL-THA-a9c31980-8,FC(F)(F)CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F,shipment_SMILES,0.340,0.34,,1,6.5
CVD-0019138,Clc1ccc2C(=O)N(CC(=O)NCC3CC3)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,RAL-THA-a9c31980-6,ClC=1C=CC=2C(=O)N(CC(=O)NCC3CC3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC1CC1,shipment_SMILES,0.122,0.0972,0.0348,2,7.0
CVD-0019138,Clc1ccc2C(=O)N(CC(=O)NCC3CC3)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,RAL-THA-a9c31980-6,ClC=1C=CC=2C(=O)N(CC(=O)NCC3CC3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC1CC1,shipment_SMILES,0.0726,0.0972,0.0348,2,7.0
CVD-0019137,CCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,RAL-THA-a9c31980-5,CCCNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.174,0.13,0.062,2,6.9
CVD-0019137,CCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,RAL-THA-a9c31980-5,CCCNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0864,0.13,0.062,2,6.9
CVD-0019136,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,RAL-THA-a9c31980-4,CC(C)(C)NC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.523,0.523,,1,6.3
CVD-0019135,CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,RAL-THA-a9c31980-3,CC(C)NC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,,0.389,,1,6.4
CVD-0019134,Clc1ccc2C(=O)N(CC(=O)NC3CCC3)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,RAL-THA-a9c31980-2,ClC=1C=CC=2C(=O)N(CC(=O)NC3CCC3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CCC1,shipment_SMILES,0.129,0.129,,1,6.9
CVD-0019133,CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,RAL-THA-a9c31980-1,CCNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.143,0.104,0.04,3,7.0
CVD-0019133,CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,RAL-THA-a9c31980-1,CCNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.105,0.104,0.04,3,7.0
CVD-0019133,CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,RAL-THA-a9c31980-1,CCNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0628,0.104,0.04,3,7.0
CVD-0019128,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,ALP-POS-e266d783-1,CNC(=O)CN1CC(C)(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,,0.171,0.0609,2,6.8
CVD-0019127,CN1CC(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)(C1)C#N,1,ALP-POS-07e1ed01-2,CN1CC(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)(C1)C#N,CN1CC(C#N)(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,shipment_SMILES,0.151,0.151,,1,6.8
CVD-0019114,Clc1cccc(CNC(=O)c2cncc3ccccc23)c1,1,ALP-POS-76eab5ce-2,ClC=1C=CC=C(CNC(=O)C=2C=NC=C3C=CC=CC23)C1,O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12,shipment_SMILES,32.0,32.0,,1,4.5
CVD-0019110,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(COC)ccc23)c2cc(Cl)ccc2C1,1,ALP-POS-1460fd94-1,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(COC)C=CC23)C=4C=C(Cl)C=CC4C1,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(COC)ccc23)C1,shipment_SMILES,0.119,0.119,,1,6.9
CVD-0019109,ClCC(=O)N1CCN([C@@H](C1)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1ccsc1,1,DAN-MCD-cb24a79d-1,ClCC(=O)N1CCN([C@@H](C1)C(=O)N2CCN(CC2)C=3C=CC=CC3)S(=O)(=O)C=4C=CSC4,O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1,shipment_SMILES,1.98,1.98,,1,5.7
CVD-0019108,ClCC(=O)N1CCN([C@@H](C1)C(=O)NCC1CCCCC1)S(=O)(=O)c1ccsc1,1,DAN-MCD-93e7aadc-1,ClCC(=O)N1CCN([C@@H](C1)C(=O)NCC2CCCCC2)S(=O)(=O)C=3C=CSC3,O=C(NCC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,1.10,1.1,,1,6.0
CVD-0019091,O=C(Nc1ccc2nncn2c1)c1ccc2scnc2c1,1,WIL-UNI-2a57d06c-49,O=C(NC=1C=CC2=NN=CN2C1)C=3C=CC=4SC=NC4C3,O=C(Nc1ccc2nncn2c1)c1ccc2scnc2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019090,CC(C(=O)Nc1cccc2nccnc12)n1cnc2c(N)ncnc12,1,WIL-UNI-2a57d06c-48,CC(C(=O)NC=1C=CC=C2N=CC=NC12)N3C=NC=4C(N)=NC=NC34,CC(C(=O)Nc1cccc2nccnc12)n1cnc2c(N)ncnc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019089,Cn1c(NCc2cn3ccnc3s2)nc2ccccc12,1,WIL-UNI-2a57d06c-47,CN1C(NCC2=CN3C=CN=C3S2)=NC=4C=CC=CC14,Cn1c(NCc2cn3ccnc3s2)nc2ccccc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019087,Cc1nc2cc(ccc2o1)C(=O)NNc1ccnc2cccnc12,1,WIL-UNI-2a57d06c-45,CC1=NC=2C=C(C=CC2O1)C(=O)NNC=3C=CN=C4C=CC=NC34,Cc1nc2cc(C(=O)NNc3ccnc4cccnc34)ccc2o1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019086,Cc1nn2c(CNc3ccc4oc(=O)n(C)c4c3)c(C)nc2s1,1,WIL-UNI-2a57d06c-44,CC1=NN2C(CNC=3C=CC=4OC(=O)N(C)C4C3)=C(C)N=C2S1,Cc1nn2c(CNc3ccc4oc(=O)n(C)c4c3)c(C)nc2s1,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0019085,Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O,1,WIL-UNI-2a57d06c-43,CN1C=CN2C(CNC3=NC=4C=CC=CC4S3)=NN=C2C1=O,Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019084,CC(NC(=O)Nc1ccn2ccnc2c1)c1ccc2[nH]c(=O)oc2c1,1,WIL-UNI-2a57d06c-42,CC(NC(=O)NC=1C=CN2C=CN=C2C1)C=3C=CC=4NC(=O)OC4C3,CC(NC(=O)Nc1ccn2ccnc2c1)c1ccc2[nH]c(=O)oc2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019083,Cn1ncc2c1nc(NNC(=O)c1cccn3nccc13)[nH]c2=O,1,WIL-UNI-2a57d06c-41,CN1N=CC=2C(=O)NC(NNC(=O)C3=CC=CN4N=CC=C34)=NC12,Cn1ncc2c(=O)[nH]c(NNC(=O)c3cccn4nccc34)nc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019082,Cc1nc2ccc(NC(=O)NCc3ccc4[nH]c(=O)[nH]c4c3)cc2o1,1,WIL-UNI-2a57d06c-40,CC1=NC=2C=CC(NC(=O)NCC=3C=CC=4NC(=O)NC4C3)=CC2O1,Cc1nc2ccc(NC(=O)NCc3ccc4[nH]c(=O)[nH]c4c3)cc2o1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019081,CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1,1,WIL-UNI-2a57d06c-39,CC(CNC=1C=CC2=NN=NN2N1)C3=NC=4C=CC=CC4S3,CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019080,Oc1cc(NNC(=O)c2ccnc3ccccc23)c2cccnc2n1,1,WIL-UNI-2a57d06c-38,OC=1C=C(NNC(=O)C=2C=CN=C3C=CC=CC23)C=4C=CC=NC4N1,O=C(NNc1cc(O)nc2ncccc12)c1ccnc2ccccc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019079,Cc1ccc2ncnc(NCc3ccc4nonc4c3)c2c1,1,WIL-UNI-2a57d06c-37,CC=1C=CC=2N=CN=C(NCC=3C=CC4=NON=C4C3)C2C1,Cc1ccc2ncnc(NCc3ccc4nonc4c3)c2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019078,Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1,1,WIL-UNI-2a57d06c-36,CC=1C=C2N=CC=C(NC(=O)NCC3=NC=4C=CC=CC4S3)N2N1,Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0019077,Cc1nc2ccc(NC(=O)Cn3ncn4nccc4c3=O)cc2s1,1,WIL-UNI-2a57d06c-35,CC1=NC=2C=CC(NC(=O)CN3N=CN4N=CC=C4C3=O)=CC2S1,Cc1nc2ccc(NC(=O)Cn3ncn4nccc4c3=O)cc2s1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019076,Cc1ccc2nnc(CNc3ccc4nnc(n4n3)C(F)(F)F)n2c1,1,WIL-UNI-2a57d06c-34,CC=1C=CC2=NN=C(CNC=3C=CC4=NN=C(N4N3)C(F)(F)F)N2C1,Cc1ccc2nnc(CNc3ccc4nnc(C(F)(F)F)n4n3)n2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019075,Cc1cn2nc(NCc3ccc4ncccc4c3)sc2n1,1,WIL-UNI-2a57d06c-33,CC1=CN2N=C(NCC=3C=CC=4N=CC=CC4C3)SC2=N1,Cc1cn2nc(NCc3ccc4ncccc4c3)sc2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019074,Cc1cc2c(nccn2n1)N1CCc2[nH]c3ccccc3c2C1,1,WIL-UNI-2a57d06c-32,CC=1C=C2C(=NC=CN2N1)N3CCC=4NC=5C=CC=CC5C4C3,Cc1cc2c(N3CCc4[nH]c5ccccc5c4C3)nccn2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019073,O=C(Nc1ccc2nccnc2c1)c1csc2cncn12,1,WIL-UNI-2a57d06c-31,O=C(NC=1C=CC=2N=CC=NC2C1)C3=CSC4=CN=CN34,O=C(Nc1ccc2nccnc2c1)c1csc2cncn12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019072,Cc1noc2nc(C)cc(C(=O)Nc3cccc4nonc34)c12,1,WIL-UNI-2a57d06c-30,CC1=NOC=2N=C(C)C=C(C(=O)NC3=CC=CC4=NON=C34)C12,Cc1cc(C(=O)Nc2cccc3nonc23)c2c(C)noc2n1,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0019071,Cc1cc(C)n2ncc(C(=O)Nc3ccc4ncsc4c3)c2n1,1,WIL-UNI-2a57d06c-29,CC=1C=C(C)N2N=CC(C(=O)NC=3C=CC=4N=CSC4C3)=C2N1,Cc1cc(C)n2ncc(C(=O)Nc3ccc4ncsc4c3)c2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019070,CC(NCc1cnc2ccccn12)c1nnc2ccccn12,1,WIL-UNI-2a57d06c-28,CC(NCC1=CN=C2C=CC=CN12)C3=NN=C4C=CC=CN34,CC(NCc1cnc2ccccn12)c1nnc2ccccn12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019069,Cn1cc(nn1)-c1cccc(NC(=O)c2ccc3nnnn3c2)c1,1,WIL-UNI-2a57d06c-27,CN1C=C(N=N1)C=2C=CC=C(NC(=O)C=3C=CC4=NN=NN4C3)C2,Cn1cc(-c2cccc(NC(=O)c3ccc4nnnn4c3)c2)nn1,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0019068,Cc1nc2ccc(Nc3cc(C)nc4ncnn34)cc2s1,1,WIL-UNI-2a57d06c-26,CC1=NC=2C=CC(NC3=CC(C)=NC4=NC=NN34)=CC2S1,Cc1cc(Nc2ccc3nc(C)sc3c2)n2ncnc2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019067,O=C(N1CCn2c(C1)cc1ccccc21)c1ccc2nnnn2c1,1,WIL-UNI-2a57d06c-25,O=C(N1CCN2C(C1)=CC=3C=CC=CC23)C=4C=CC5=NN=NN5C4,O=C(c1ccc2nnnn2c1)N1CCn2c(cc3ccccc32)C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019066,Cc1noc2ncc(NS(=O)(=O)c3cnc4onc(C)c4c3)cc12,1,WIL-UNI-2a57d06c-24,CC1=NOC=2N=CC(NS(=O)(=O)C=3C=NC=4ON=C(C)C4C3)=CC12,Cc1noc2ncc(NS(=O)(=O)c3cnc4onc(C)c4c3)cc12,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0019064,Cn1cc(cn1)-c1nn(C)cc1NC(=O)c1ccn2nccc2n1,1,WIL-UNI-2a57d06c-22,CN1C=C(C=N1)C2=NN(C)C=C2NC(=O)C=3C=CN4N=CC=C4N3,Cn1cc(-c2nn(C)cc2NC(=O)c2ccn3nccc3n2)cn1,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0019063,O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1,1,WIL-UNI-2a57d06c-21,O=C(CC1=CSC2=NC=CN12)NC3=NC=4C=CC=CC4S3,O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0019061,Cn1ncc2c(NCc3ccc4cccnc4c3)ncnc12,1,WIL-UNI-2a57d06c-19,CN1N=CC=2C(NCC=3C=CC=4C=CC=NC4C3)=NC=NC12,Cn1ncc2c(NCc3ccc4cccnc4c3)ncnc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019060,O=C(NNc1nc2cccnc2s1)c1ccc2ccncc2c1,1,WIL-UNI-2a57d06c-18,O=C(NNC1=NC=2C=CC=NC2S1)C=3C=CC=4C=CN=CC4C3,O=C(NNc1nc2cccnc2s1)c1ccc2ccncc2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019059,Cn1c2ccc(CNc3ccc4scnc4c3)cc2oc1=O,1,WIL-UNI-2a57d06c-17,CN1C(=O)OC=2C=C(CNC=3C=CC=4SC=NC4C3)C=CC12,Cn1c(=O)oc2cc(CNc3ccc4scnc4c3)ccc21,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0019058,O=C(NCc1nnc2n1cc[nH]c2=O)c1ccnc2ccnn12,1,WIL-UNI-2a57d06c-16,O=C(NCC1=NN=C2C(=O)NC=CN12)C3=CC=NC4=CC=NN34,O=C(NCc1nnc2c(=O)[nH]ccn12)c1ccnc2ccnn12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019056,Cc1nn(C)c2ncc(NC(=O)c3ccnc4n(C)nnc34)cc12,1,WIL-UNI-2a57d06c-14,CC1=NN(C)C=2N=CC(NC(=O)C=3C=CN=C4N(C)N=NC34)=CC12,Cc1nn(C)c2ncc(NC(=O)c3ccnc4c3nnn4C)cc12,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0019055,Cc1nc2ccc(NCc3cnc4ccccn34)cn2n1,1,WIL-UNI-2a57d06c-13,CC=1N=C2C=CC(NCC3=CN=C4C=CC=CN34)=CN2N1,Cc1nc2ccc(NCc3cnc4ccccn34)cn2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019054,Cc1cn2c(CNC(=O)c3ccc4nccnc4c3)c(C)nc2s1,1,WIL-UNI-2a57d06c-12,CC1=CN2C(CNC(=O)C=3C=CC=4N=CC=NC4C3)=C(C)N=C2S1,Cc1cn2c(CNC(=O)c3ccc4nccnc4c3)c(C)nc2s1,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0019053,CC(NCc1cnc2n(C)ncc2c1)c1nc2ccccc2s1,1,WIL-UNI-2a57d06c-11,CC(NCC=1C=NC=2N(C)N=CC2C1)C3=NC=4C=CC=CC4S3,CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019052,CN(Cc1c(C)nc2sccn12)C(=O)c1cnc2sccn2c1=O,1,WIL-UNI-2a57d06c-10,CN(CC1=C(C)N=C2SC=CN12)C(=O)C3=CN=C4SC=CN4C3=O,Cc1nc2sccn2c1CN(C)C(=O)c1cnc2sccn2c1=O,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019051,Cc1nc2c(cccc2o1)C(=O)Nc1cccc2[nH]c(=O)oc12,1,WIL-UNI-2a57d06c-9,CC1=NC=2C(=CC=CC2O1)C(=O)NC=3C=CC=C4NC(=O)OC34,Cc1nc2c(C(=O)Nc3cccc4[nH]c(=O)oc34)cccc2o1,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0019050,Cc1nc2ccc(NS(=O)(=O)c3cccc4nonc34)cc2o1,1,WIL-UNI-2a57d06c-8,CC1=NC=2C=CC(NS(=O)(=O)C3=CC=CC4=NON=C34)=CC2O1,Cc1nc2ccc(NS(=O)(=O)c3cccc4nonc34)cc2o1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019049,Cn1ncc2cc(cnc12)C(=O)NNc1nc2cccnc2s1,1,WIL-UNI-2a57d06c-7,CN1N=CC=2C=C(C=NC12)C(=O)NNC3=NC=4C=CC=NC4S3,Cn1ncc2cc(C(=O)NNc3nc4cccnc4s3)cnc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019048,Cc1cccc2nc(NC3CCN(C3)c3ccc4nncn4n3)sc12,1,WIL-UNI-2a57d06c-6,CC=1C=CC=C2N=C(NC3CCN(C3)C=4C=CC5=NN=CN5N4)SC12,Cc1cccc2nc(NC3CCN(c4ccc5nncn5n4)C3)sc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019047,CC1NCCn2c1ccc2-c1nc(no1)-c1cnc2cnccn12,1,WIL-UNI-2a57d06c-5,CC1NCCN2C(=CC=C12)C3=NC(=NO3)C4=CN=C5C=NC=CN45,CC1NCCn2c(-c3nc(-c4cnc5cnccn45)no3)ccc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019046,Cc1cc2ncc(C(=O)Nc3ccc4oc(C)nc4c3)c(C)n2n1,1,WIL-UNI-2a57d06c-4,CC=1C=C2N=CC(C(=O)NC=3C=CC=4OC(C)=NC4C3)=C(C)N2N1,Cc1cc2ncc(C(=O)Nc3ccc4oc(C)nc4c3)c(C)n2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019045,Cc1nc2cc(NC(=O)Cn3cnc4n(C)ncc4c3=O)ccc2o1,1,WIL-UNI-2a57d06c-3,CC1=NC=2C=C(NC(=O)CN3C=NC=4N(C)N=CC4C3=O)C=CC2O1,Cc1nc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2o1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0019044,Clc1ccc2C(=O)NC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-865c3497-2,"OC(=O)C(F)(F)F.ClC=1C=CC=2C(=O)NC[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1 |o1:16,r|",O=C(O)C(F)(F)F.O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21 |o1:11|,shipment_SMILES,99.3,99.3,,1,4.0
CVD-0019043,Clc1ccc2C(=O)NC[C@H](C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-865c3497-1,"OC(=O)C(F)(F)F.ClC=1C=CC=2C(=O)NC[C@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1 |o1:16,r|",O=C(O)C(F)(F)F.O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21 |o1:11|,shipment_SMILES,0.185,0.185,,1,6.7
CVD-0019006,CS(=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,1,PET-UNK-7fb4f80a-2,CS(=O)(=O)OC=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1,CS(=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,shipment_SMILES,2.67,2.67,,1,5.6
CVD-0019005,CS(=O)(=O)Oc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,PET-UNK-7fb4f80a-1,CS(=O)(=O)OC=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,CS(=O)(=O)Oc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,shipment_SMILES,1.60,1.6,,1,5.8
CVD-0018995,COc1ccc(NC(=O)[C@@H]2CN(CCN2S(=O)(=O)c2ccsc2)C(=O)CCl)cc1,1,DAN-MCD-0c04f563-1,COC=1C=CC(NC(=O)[C@@H]2CN(CCN2S(=O)(=O)C=3C=CSC3)C(=O)CCl)=CC1,COc1ccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)cc1,shipment_SMILES,0.450,0.45,,1,6.3
CVD-0018994,ClCC(=O)N1CCN([C@@H](C1)C(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccsc1,1,DAN-MCD-50d01569-1,ClCC(=O)N1CCN([C@@H](C1)C(=O)NC=2C=CC=3C=CC=CC3C2)S(=O)(=O)C=4C=CSC4,O=C(Nc1ccc2ccccc2c1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,0.523,0.523,,1,6.3
CVD-0018993,Fc1ccc(NC(=O)[C@@H]2CN(CCN2S(=O)(=O)c2ccsc2)C(=O)CCl)cc1,1,DAN-MCD-c163c0bb-1,FC=1C=CC(NC(=O)[C@@H]2CN(CCN2S(=O)(=O)C=3C=CSC3)C(=O)CCl)=CC1,O=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,0.593,0.593,,1,6.2
CVD-0018992,ClCC(=O)N1CCN([C@@H](C1)C(=O)Nc1cccc(c1)C#N)S(=O)(=O)c1ccsc1,1,DAN-MCD-02570321-1,ClCC(=O)N1CCN([C@@H](C1)C(=O)NC=2C=CC=C(C#N)C2)S(=O)(=O)C=3C=CSC3,N#Cc1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1,shipment_SMILES,0.416,0.416,,1,6.4
CVD-0018991,Cc1cccc(C)c1NC(=O)[C@@H]1CN(CCN1S(=O)(=O)c1ccsc1)C(=O)CCl,1,DAN-MCD-3bfdcef2-1,CC=1C=CC=C(C)C1NC(=O)[C@@H]2CN(CCN2S(=O)(=O)C=3C=CSC3)C(=O)CCl,Cc1cccc(C)c1NC(=O)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,1.64,1.64,,1,5.8
CVD-0018990,CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(CCN2S(=O)(=O)c2ccsc2)C(=O)CCl)c1,1,DAN-MCD-0742953f-1,CCOC(=O)C=1C=CC=C(NC(=O)[C@@H]2CN(CCN2S(=O)(=O)C=3C=CSC3)C(=O)CCl)C1,CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1,shipment_SMILES,0.459,0.459,,1,6.3
CVD-0018989,ClCC(=O)N1CCN([C@@H](C1)C(=O)N1CCOCC1)S(=O)(=O)c1ccsc1,1,DAN-MCD-3ec20f87-1,ClCC(=O)N1CCN([C@@H](C1)C(=O)N2CCOCC2)S(=O)(=O)C=3C=CSC3,O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCOCC2)C1,shipment_SMILES,2.88,2.88,,1,5.5
CVD-0018987,Clc1ccc2C(=O)N(CC(C(=O)Nc3cncc4ccccc34)c2c1)C1CNC(=O)C1,1,EDJ-MED-12c4873b-8,ClC=1C=CC=2C(=O)N(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)C5CNC(=O)C5,O=C1CC(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1,shipment_SMILES,,0.681,,1,6.2
CVD-0018985,Clc1ccc2C(=O)N(CC(C(=O)Nc3cncc4ccccc34)c2c1)C1CCNC1=O,1,EDJ-MED-12c4873b-6,ClC=1C=CC=2C(=O)N(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)C5CCNC5=O,O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)C(=O)c2ccc(Cl)cc21,shipment_SMILES,,0.717,,1,6.1
CVD-0018984,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)C1CCNC1=O,1,EDJ-MED-12c4873b-5,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)C5CCNC5=O,O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)Cc2ccc(Cl)cc21,shipment_SMILES,1.23,1.23,,1,5.9
CVD-0018983,CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-12c4873b-4,CNC(=O)C(C)(C)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,,1.02,,1,6.0
CVD-0018981,CNC(=O)C1(CC1)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-12c4873b-2,CNC(=O)C1(CC1)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2=O,CNC(=O)C1(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1,shipment_SMILES,,< 0.0553,0.00754,2,> 7.3
CVD-0018841,CNC(=O)c1ccc2cncc(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)c2c1,1,EDJ-MED-378a25ea-2,CNC(=O)C=1C=CC=2C=NC=C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)C2C1,CNC(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,shipment_SMILES,0.116,0.116,,1,6.9
CVD-0018822,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O,1,MAT-POS-2e8b2191-12,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0822,0.0743,0.0111,2,7.1
CVD-0018822,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O,1,MAT-POS-2e8b2191-12,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0665,0.0743,0.0111,2,7.1
CVD-0018821,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-2e8b2191-11,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC(NS(=O)(=O)C)=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0645,0.0665,0.00284,2,7.2
CVD-0018821,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-2e8b2191-11,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC(NS(=O)(=O)C)=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0685,0.0665,0.00284,2,7.2
CVD-0018820,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1,1,MAT-POS-2e8b2191-10,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC(NS(=O)(=O)C)=CC23)C=4C=C(Cl)C=CC4C1,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)C1,shipment_SMILES,0.288,0.288,,1,6.5
CVD-0018811,CCS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,1,MAT-POS-c20a539d-7,CCS(=O)(=O)NC=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1,CCS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,shipment_SMILES,1.02,1.02,,1,6.0
CVD-0018810,CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-c20a539d-4,CC(C)(O)C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,shipment_SMILES,2.91,2.91,,1,5.5
CVD-0018808,COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1OC,1,MAT-POS-c20a539d-2,COC=1C=C2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2=CC1OC,COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1OC,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018807,COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-c20a539d-1,COC=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,shipment_SMILES,8.63,8.63,,1,5.1
CVD-0018806,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(C2=O)c2cncc3ccccc23)C1,1,MAT-POS-1bed62cf-3,CNC(=O)CN1CC=2C=CC(Cl)=CC2C3(CC(=O)N(C3=O)C=4C=NC=C5C=CC=CC45)C1,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.222,0.222,,1,6.7
CVD-0018805,CNC(=O)CN1CC2(CC(=O)N(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,MAT-POS-1bed62cf-2,CNC(=O)CN1CC2(CC(=O)N(C2=O)C=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C1=O,CNC(=O)CN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.260,0.26,,1,6.6
CVD-0018804,Clc1ccc2CN(CC3(CC(=O)N(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MAT-POS-1bed62cf-1,ClC=1C=CC=2CN(CC3(CC(=O)N(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CC6)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1,shipment_SMILES,0.159,0.159,,1,6.8
CVD-0018799,Cc1cccc2cncc(N3CCC4(C3)CCOc3ccc(Cl)cc43)c12,1,EDJ-MED-a6bab6fb-1,CC=1C=CC=C2C=NC=C(N3CCC4(C3)CCOC=5C=CC(Cl)=CC54)C12,Cc1cccc2cncc(N3CCC4(CCOc5ccc(Cl)cc54)C3)c12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018797,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1,1,EDJ-MED-7889e8da-6,CS(=O)(=O)C=1C=CC=2C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)=CN=CC2C1,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,shipment_SMILES,,0.0876,0.0415,2,7.1
CVD-0018796,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1,1,EDJ-MED-7889e8da-5,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1,shipment_SMILES,0.194,0.194,,1,6.7
CVD-0018795,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1,1,EDJ-MED-7889e8da-3,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(Cl)C=CC23)C=4C=C(Cl)C=CC4C1,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(Cl)ccc23)C1,shipment_SMILES,0.340,0.34,,1,6.5
CVD-0018785,Clc1ccc2OCCC3(CN(C(=O)C3)c3cncc4ccccc34)c2c1,1,MAT-POS-983b399a-3,ClC=1C=CC=2OCCC3(CN(C(=O)C3)C=4C=NC=C5C=CC=CC45)C2C1,O=C1CC2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12,shipment_SMILES,6.74,6.74,,1,5.2
CVD-0018784,Clc1ccc2OCCC3(CCN(C3)c3cncc4ccccc34)c2c1,1,MAT-POS-983b399a-2,ClC=1C=CC=2OCCC3(CCN(C3)C=4C=NC=C5C=CC=CC45)C2C1,Clc1ccc2c(c1)C1(CCO2)CCN(c2cncc3ccccc23)C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018781,CNC(=O)CN1CC2(CCN(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-8bb691af-8,CNC(=O)CN1CC2(CCN(C2=O)C=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C1=O,CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.107,0.107,,1,7.0
CVD-0018779,Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,EDJ-MED-8bb691af-6,ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CC6)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,shipment_SMILES,0.121,0.121,,1,6.9
CVD-0018777,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc23)C1,1,EDJ-MED-8bb691af-4,CNC(=O)CN1CC=2C=CC(Cl)=CC2C3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C1,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,shipment_SMILES,0.115,0.115,,1,6.9
CVD-0018773,COC(=O)CN(C)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-af1eef35-2,COC(=O)CN(C)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,COC(=O)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,,0.115,0.0613,3,6.9
CVD-0018738,CS(=O)(=O)CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,ALP-POS-b3e0acc5-1,CS(=O)(=O)CCN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CS(=O)(=O)CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.177,0.177,,1,6.8
CVD-0018695,Clc1ccc2CN(CC(C(=O)Nc3cncc4cn[nH]c34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MAT-POS-bfd29aac-2,ClC=1C=CC=2CN(CC(C(=O)NC3=CN=CC4=CNN=C34)C2C1)S(=O)(=O)CC5(CC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4c[nH]nc34)C2)CC1,shipment_SMILES,1.05,1.05,,1,6.0
CVD-0018694,Cn1ncc2cncc(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)c12,1,MAT-POS-bfd29aac-1,CN1N=CC=2C=NC=C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)C12,Cn1ncc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c21,shipment_SMILES,2.53,2.53,,1,5.6
CVD-0018693,Clc1ccc2CN(C[C@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MAT-POS-e194df51-2,"ClC=1C=CC=2CN(C[C@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CC1 |o1:16|,shipment_SMILES,4.11,4.11,,1,5.4
CVD-0018692,Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MAT-POS-e194df51-1,"ClC=1C=CC=2CN(C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1 |o1:16|,shipment_SMILES,0.0368,0.0368,,1,7.4
CVD-0018692,Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MAT-POS-e194df51-1,"ClC=1C=CC=2CN(C[C@@H](C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CC5)C#N |o1:8,r|",N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1 |o1:16|,shipment_SMILES,< 0.0500,0.0368,,1,7.4
CVD-0018688,Clc1ccc2OCCC(C(=O)Nc3cncc4ccc(CN5CC6(CNC6)C5)cc34)c2c1,1,MAT-POS-86c60949-3,ClC=1C=CC=2OCCC(C(=O)NC=3C=NC=C4C=CC(CN5CC6(CNC6)C5)=CC34)C2C1,O=C(Nc1cncc2ccc(CN3CC4(CNC4)C3)cc12)C1CCOc2ccc(Cl)cc21,shipment_SMILES,1.47,1.47,,1,5.8
CVD-0018687,CC(C)(O)c1ccc2cncc(NC(=O)C3CCNc4ccc(Cl)cc34)c2c1,1,MAT-POS-86c60949-2,CC(C)(O)C=1C=CC=2C=NC=C(NC(=O)C3CCNC=4C=CC(Cl)=CC34)C2C1,CC(C)(O)c1ccc2cncc(NC(=O)C3CCNc4ccc(Cl)cc43)c2c1,shipment_SMILES,0.353,0.353,,1,6.5
CVD-0018686,Fc1ccc2c(NC(=O)[C@H]3CCS(=O)(=O)c4ccc(Cl)cc34)cncc2c1,1,MAT-POS-86c60949-1,"FC=1C=CC=2C(NC(=O)[C@H]3CCS(=O)(=O)C=4C=CC(Cl)=CC34)=CN=CC2C1 |o1:9,r|",O=C(Nc1cncc2cc(F)ccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21 |o1:14|,shipment_SMILES,24.5,24.5,,1,4.6
CVD-0018523,C=CS(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1,1,PEI-IMP-3d837503-3,C=CS(=O)(=O)N1CCN(CC1)S(=O)(=O)C=2C=CC=CC2,C=CS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018522,C=CC(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1,1,PEI-IMP-3d837503-2,C=CC(=O)N1CCN(CC1)S(=O)(=O)C=2C=CC=CC2,C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018521,CCOC(=O)\C=C\N1CCN(CC1)S(=O)(=O)c1ccccc1,1,PEI-IMP-3d837503-1,CCOC(=O)/C=C/N1CCN(CC1)S(=O)(=O)C=2C=CC=CC2,CCOC(=O)/C=C/N1CCN(S(=O)(=O)c2ccccc2)CC1,shipment_SMILES,30.0,30.0,,1,4.5
CVD-0018520,COc1ccc(cc1)-c1ccsc1S(=O)(=O)N1CCN(CC1)C(=O)CCl,1,PEI-IMP-668afc53-2,COC=1C=CC(=CC1)C=2C=CSC2S(=O)(=O)N3CCN(CC3)C(=O)CCl,COc1ccc(-c2ccsc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1,shipment_SMILES,1.05,1.05,,1,6.0
CVD-0018519,COc1ccc(cc1)-c1ccccc1S(=O)(=O)N1CCN(CC1)C(=O)CCl,1,PEI-IMP-668afc53-1,COC=1C=CC(=CC1)C=2C=CC=CC2S(=O)(=O)N3CCN(CC3)C(=O)CCl,COc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1,shipment_SMILES,0.551,0.551,,1,6.3
CVD-0018505,FC(F)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-c0609ef7-1,FC(F)C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(F)F)ccc12,shipment_SMILES,2.25,2.25,,1,5.6
CVD-0018504,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC#N,1,MAT-POS-5cd9ea36-24,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC#N,N#CCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.330,0.33,,1,6.5
CVD-0018503,CN(CCO)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-23,CN(CCO)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CN(CCO)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.176,0.12,0.0487,3,6.9
CVD-0018503,CN(CCO)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-23,CN(CCO)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CN(CCO)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.0976,0.12,0.0487,3,6.9
CVD-0018503,CN(CCO)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-23,CN(CCO)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CN(CCO)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.0860,0.12,0.0487,3,6.9
CVD-0018502,COCCN(C)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-22,COCCN(C)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,COCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.104,0.104,,1,7.0
CVD-0018501,CN(CCC#N)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-21,CN(CCC#N)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.0876,0.085,0.00376,2,7.1
CVD-0018501,CN(CCC#N)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-21,CN(CCC#N)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.0823,0.085,0.00376,2,7.1
CVD-0018500,CN(C1CC1)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-20,CN(C1CC1)S(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,CN(C1CC1)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.104,0.104,,1,7.0
CVD-0018499,CC(C)N(C)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-19,CC(C)N(C)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CC(C)N(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.126,0.126,,1,6.9
CVD-0018498,CN(CC#N)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-18,CN(CC#N)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.200,0.116,0.0571,4,6.9
CVD-0018498,CN(CC#N)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-18,CN(CC#N)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.0952,0.116,0.0571,4,6.9
CVD-0018498,CN(CC#N)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-18,CN(CC#N)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.101,0.116,0.0571,4,6.9
CVD-0018498,CN(CC#N)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-18,CN(CC#N)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.0694,0.116,0.0571,4,6.9
CVD-0018497,CCNS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-17,CCNS(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CCNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.149,0.149,,1,6.8
CVD-0018496,CCN(C)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-16,CCN(C)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.102,0.0905,0.0164,2,7.0
CVD-0018496,CCN(C)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-16,CCN(C)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.0789,0.0905,0.0164,2,7.0
CVD-0018495,Clc1ccc2CN(CC(=O)NCC#N)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-5cd9ea36-15,ClC=1C=CC=2CN(CC(=O)NCC#N)CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1,N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.0867,0.0834,0.00467,2,7.1
CVD-0018495,Clc1ccc2CN(CC(=O)NCC#N)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-5cd9ea36-15,ClC=1C=CC=2CN(CC(=O)NCC#N)CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1,N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.0801,0.0834,0.00467,2,7.1
CVD-0018494,CNC(=O)C(C)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-14,CNC(=O)C(C)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CNC(=O)C(C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.124,0.124,,1,6.9
CVD-0018493,Clc1ccc2CN(CC(=O)NC3CC3)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-5cd9ea36-13,ClC=1C=CC=2CN(CC(=O)NC3CC3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1,shipment_SMILES,0.186,0.12,0.0578,3,6.9
CVD-0018493,Clc1ccc2CN(CC(=O)NC3CC3)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-5cd9ea36-13,ClC=1C=CC=2CN(CC(=O)NC3CC3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1,shipment_SMILES,0.0990,0.12,0.0578,3,6.9
CVD-0018493,Clc1ccc2CN(CC(=O)NC3CC3)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-5cd9ea36-13,ClC=1C=CC=2CN(CC(=O)NC3CC3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1,shipment_SMILES,0.0760,0.12,0.0578,3,6.9
CVD-0018491,FC1(F)CC1CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-11,FC1(F)CC1CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2(F)F)Cc2ccc(Cl)cc21,shipment_SMILES,0.159,0.159,,1,6.8
CVD-0018490,CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CC1,1,MAT-POS-5cd9ea36-10,CC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CC1,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,shipment_SMILES,0.0980,0.098,,1,7.0
CVD-0018489,FC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CC1,1,MAT-POS-5cd9ea36-9,FC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CC1,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(F)CC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.176,0.176,,1,6.8
CVD-0018488,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC#N)CC1,1,MAT-POS-5cd9ea36-8,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CC#N)CC5,N#CCC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,shipment_SMILES,0.128,0.128,,1,6.9
CVD-0018487,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCS(=O)(=O)CC1)C#N,1,MAT-POS-5cd9ea36-7,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCS(=O)(=O)CC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1,shipment_SMILES,0.212,0.13,0.0571,4,6.9
CVD-0018487,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCS(=O)(=O)CC1)C#N,1,MAT-POS-5cd9ea36-7,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCS(=O)(=O)CC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1,shipment_SMILES,0.102,0.13,0.0571,4,6.9
CVD-0018487,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCS(=O)(=O)CC1)C#N,1,MAT-POS-5cd9ea36-7,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCS(=O)(=O)CC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1,shipment_SMILES,0.121,0.13,0.0571,4,6.9
CVD-0018487,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCS(=O)(=O)CC1)C#N,1,MAT-POS-5cd9ea36-7,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCS(=O)(=O)CC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1,shipment_SMILES,0.0841,0.13,0.0571,4,6.9
CVD-0018486,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCOCC1)C#N,1,MAT-POS-5cd9ea36-6,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCOCC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCOCC1,shipment_SMILES,0.170,0.116,0.0475,3,6.9
CVD-0018486,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCOCC1)C#N,1,MAT-POS-5cd9ea36-6,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCOCC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCOCC1,shipment_SMILES,0.0971,0.116,0.0475,3,6.9
CVD-0018486,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCOCC1)C#N,1,MAT-POS-5cd9ea36-6,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCOCC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCOCC1,shipment_SMILES,0.0804,0.116,0.0475,3,6.9
CVD-0018485,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCCC1)C#N,1,MAT-POS-5cd9ea36-5,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCCC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCCC1,shipment_SMILES,0.0884,0.0837,0.00666,2,7.1
CVD-0018485,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCCC1)C#N,1,MAT-POS-5cd9ea36-5,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCCC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCCC1,shipment_SMILES,0.0790,0.0837,0.00666,2,7.1
CVD-0018484,CC(C)NS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-5cd9ea36-4,CC(C)NS(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CC(C)NS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.195,0.195,,1,6.7
CVD-0018483,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)NC1CCC1,1,MAT-POS-5cd9ea36-3,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)NC5CCC5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CCC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.127,0.12,0.0172,3,6.9
CVD-0018483,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)NC1CCC1,1,MAT-POS-5cd9ea36-3,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)NC5CCC5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CCC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.132,0.12,0.0172,3,6.9
CVD-0018483,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)NC1CCC1,1,MAT-POS-5cd9ea36-3,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)NC5CCC5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CCC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.0999,0.12,0.0172,3,6.9
CVD-0018482,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)NC1CC1,1,MAT-POS-5cd9ea36-2,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)NC5CC5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.128,0.112,0.0227,2,7.0
CVD-0018482,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)NC1CC1,1,MAT-POS-5cd9ea36-2,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)NC5CC5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.0955,0.112,0.0227,2,7.0
CVD-0018477,CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)c2c1,1,MAT-POS-e36d57d9-1,CS(=O)(=O)NC=1C=CC=2C=NC=C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)C2C1,CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,shipment_SMILES,,0.267,,1,6.6
CVD-0018476,Cc1cc(F)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12,1,MAT-POS-29385cc1-4,CC=1C=C(F)C=C2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C12,Cc1cc(F)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12,shipment_SMILES,0.851,0.851,,1,6.1
CVD-0018475,Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,1,MAT-POS-29385cc1-3,CC=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1,Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,shipment_SMILES,,1.24,,1,5.9
CVD-0018474,COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F,1,MAT-POS-29385cc1-2,COC=1C=C2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2=CC1F,COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018473,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CS(=O)(=O)C1,1,EDJ-MED-4fff0a85-4,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5CS(=O)(=O)C5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21,shipment_SMILES,0.199,0.128,0.0492,4,6.9
CVD-0018473,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CS(=O)(=O)C1,1,EDJ-MED-4fff0a85-4,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5CS(=O)(=O)C5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21,shipment_SMILES,0.109,0.128,0.0492,4,6.9
CVD-0018473,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CS(=O)(=O)C1,1,EDJ-MED-4fff0a85-4,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5CS(=O)(=O)C5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21,shipment_SMILES,0.119,0.128,0.0492,4,6.9
CVD-0018473,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CS(=O)(=O)C1,1,EDJ-MED-4fff0a85-4,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5CS(=O)(=O)C5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21,shipment_SMILES,0.0852,0.128,0.0492,4,6.9
CVD-0018472,CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CS(=O)(=O)C1,1,EDJ-MED-4fff0a85-3,CC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CS(=O)(=O)C1,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1,shipment_SMILES,0.0636,< 0.0568,0.00962,2,> 7.2
CVD-0018472,CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CS(=O)(=O)C1,1,EDJ-MED-4fff0a85-3,CC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CS(=O)(=O)C1,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1,shipment_SMILES,< 0.0500,< 0.0568,0.00962,2,> 7.2
CVD-0018470,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CCOCC1,1,EDJ-MED-4fff0a85-1,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5CCOCC5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CCOCC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.152,0.152,,1,6.8
CVD-0018428,CC1(CN(Cc2ccc(Cl)cc12)S(=O)(=O)CC1(CC1)C#N)C(=O)Nc1cncc2ccccc12,1,ALP-POS-c56c1477-4,CC1(CN(CC=2C=CC(Cl)=CC21)S(=O)(=O)CC3(CC3)C#N)C(=O)NC=4C=NC=C5C=CC=CC45,CC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21,shipment_SMILES,,0.096,,1,7.0
CVD-0018423,Clc1cccc(c1)[C@@H](NC(=O)[C@@H]1CC[C@@H](O1)C(=O)N1CCCC1)C(=O)Nc1cncc2ccccc12,1,MAT-POS-7174c657-6,"ClC=1C=CC=C(C1)[C@@H](NC(=O)[C@@H]2CC[C@@H](O2)C(=O)N3CCCC3)C(=O)NC=4C=NC=C5C=CC=CC45 |o1:7,o2:11,14,r|","O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1 |o1:3,o2:24,27|",shipment_SMILES,0.419,1.23,1.15,2,5.9
CVD-0018423,Clc1cccc(c1)[C@@H](NC(=O)[C@@H]1CC[C@@H](O1)C(=O)N1CCCC1)C(=O)Nc1cncc2ccccc12,1,MAT-POS-7174c657-6,"ClC=1C=CC=C(C1)[C@@H](NC(=O)[C@@H]2CC[C@@H](O2)C(=O)N3CCCC3)C(=O)NC=4C=NC=C5C=CC=CC45 |o1:7,o2:11,14,r|","O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1 |o1:3,o2:24,27|",shipment_SMILES,2.04,1.23,1.15,2,5.9
CVD-0018422,Clc1cccc(c1)[C@H](NC(=O)[C@@H]1CC[C@@H](O1)C(=O)N1CCCC1)C(=O)Nc1cncc2ccccc12,1,MAT-POS-7174c657-5,"ClC=1C=CC=C(C1)[C@H](NC(=O)[C@@H]2CC[C@@H](O2)C(=O)N3CCCC3)C(=O)NC=4C=NC=C5C=CC=CC45 |o1:7,o2:11,14,r|","O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1 |o1:3,o2:24,27|",shipment_SMILES,1.26,1.42,0.228,2,5.8
CVD-0018422,Clc1cccc(c1)[C@H](NC(=O)[C@@H]1CC[C@@H](O1)C(=O)N1CCCC1)C(=O)Nc1cncc2ccccc12,1,MAT-POS-7174c657-5,"ClC=1C=CC=C(C1)[C@H](NC(=O)[C@@H]2CC[C@@H](O2)C(=O)N3CCCC3)C(=O)NC=4C=NC=C5C=CC=CC45 |o1:7,o2:11,14,r|","O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1 |o1:3,o2:24,27|",shipment_SMILES,1.58,1.42,0.228,2,5.8
CVD-0018421,NS(=O)(=O)c1ccc(CNC[C@@]2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)cc1F,1,MAT-POS-7174c657-4,"NS(=O)(=O)C=1C=CC(CNC[C@@]2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)=CC1F |o1:11,r|",NS(=O)(=O)c1ccc(CNC[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1F |o1:11|,shipment_SMILES,1.80,1.8,,1,5.7
CVD-0018420,OC1CN(Cc2ccccc12)C(=O)Cc1cccc(Cl)c1,1,MAT-POS-7174c657-3,OC1CN(CC=2C=CC=CC12)C(=O)CC=3C=CC=C(Cl)C3,O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C(O)C1,shipment_SMILES,14.8,14.8,,1,4.8
CVD-0018419,OC1CN(C(=O)Cc2cccc(Cl)c2)c2ccccc2C1,1,MAT-POS-7174c657-2,OC1CN(C(=O)CC=2C=CC=C(Cl)C2)C=3C=CC=CC3C1,O=C(Cc1cccc(Cl)c1)N1CC(O)Cc2ccccc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018418,CNS(=O)(=O)c1cc(CNC[C@@]2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)ccc1F,1,MAT-POS-7174c657-1,"CNS(=O)(=O)C=1C=C(CNC[C@@]2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)C=CC1F |o1:11,r|",CNS(=O)(=O)c1cc(CNC[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F |o1:11|,shipment_SMILES,1.22,1.22,,1,5.9
CVD-0018409,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C,1,MAT-POS-7ed7af85-1,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C2(C)C,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,shipment_SMILES,2.67E-03,0.00267,,1,8.6
CVD-0018409,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C,1,MAT-POS-7ed7af85-1,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C2(C)C,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,shipment_SMILES,< 0.0500,0.00267,,1,8.6
CVD-0018391,COC(C)(C)CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,EDJ-MED-76744c27-7,COC(C)(C)CS(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,COC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.200,0.2,,1,6.7
CVD-0018390,CC(C)CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,EDJ-MED-76744c27-5,CC(C)CS(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CC(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.107,0.107,,1,7.0
CVD-0018389,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CC1,1,EDJ-MED-76744c27-3,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5CC5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.168,0.168,,1,6.8
CVD-0018387,CC(C)(CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1)C#N,1,EDJ-MED-76744c27-1,CC(C)(CS(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1)C#N,CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,,0.136,0.067,4,6.9
CVD-0018386,Clc1ccc2CN(CC(C(=O)Nc3cncc4cc(Cl)ccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,EDJ-MED-be9e6f63-4,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=C(Cl)C=CC34)C2C1)S(=O)(=O)CC5(CC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(Cl)ccc34)C2)CC1,shipment_SMILES,,0.283,,1,6.5
CVD-0018385,CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1,1,EDJ-MED-be9e6f63-3,CS(=O)(=O)NC=1C=CC=2C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)=CN=CC2C1,CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,shipment_SMILES,,0.0396,,1,7.4
CVD-0018384,Fc1ccc2c(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1,1,EDJ-MED-be9e6f63-2,FC=1C=CC=2C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)=CN=CC2C1,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CC1,shipment_SMILES,,0.222,,1,6.7
CVD-0018383,COc1ccc2c(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1,1,EDJ-MED-be9e6f63-1,COC=1C=CC=2C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)=CN=CC2C1,COc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,shipment_SMILES,0.342,0.342,,1,6.5
CVD-0018382,Cc1c(N)cncc1NC(=O)C1CCOc2ccc(Cl)cc12,1,MAT-POS-7ddaf7de-4,CC=1C(N)=CN=CC1NC(=O)C2CCOC=3C=CC(Cl)=CC23,Cc1c(N)cncc1NC(=O)C1CCOc2ccc(Cl)cc21,shipment_SMILES,3.38,3.38,,1,5.5
CVD-0018381,Clc1ccc2OCCC(C(=O)Nc3cncc4cc(CN5CC6(CNC6)C5)ccc34)c2c1,1,MAT-POS-7ddaf7de-3,OC(=O)C(F)(F)F.ClC=1C=CC=2OCCC(C(=O)NC=3C=NC=C4C=C(CN5CC6(CNC6)C5)C=CC34)C2C1,O=C(Nc1cncc2cc(CN3CC4(CNC4)C3)ccc12)C1CCOc2ccc(Cl)cc21.O=C(O)C(F)(F)F,shipment_SMILES,1.44,1.44,,1,5.8
CVD-0018380,CS(=O)(=O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc34)cncc2c1,1,MAT-POS-7ddaf7de-2,CS(=O)(=O)C=1C=CC=2C(NC(=O)C3CCOC=4C=CC(Cl)=CC34)=CN=CC2C1,CS(=O)(=O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1,shipment_SMILES,0.427,0.427,,1,6.4
CVD-0018379,Cc1nccn1Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc34)cncc2c1,1,MAT-POS-7ddaf7de-1,CC1=NC=CN1CC=2C=CC=3C(NC(=O)C4CCOC=5C=CC(Cl)=CC45)=CN=CC3C2,Cc1nccn1Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1,shipment_SMILES,5.32,5.32,,1,5.3
CVD-0018378,Clc1cccc2C(CCOc12)Nc1ncccn1,1,RED-RED-10c9212c-57,ClC=1C=CC=C2C(CCOC12)NC=3N=CC=CN3,Clc1cccc2c1OCCC2Nc1ncccn1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018377,CC1CCc2c(C1)sc(\N=C\c1c(C)[nH]c3ccccc13)c2C#N,1,RED-RED-10c9212c-56,CC1CCC=2C(C#N)=C(N=CC3=C(C)NC=4C=CC=CC34)SC2C1,Cc1[nH]c2ccccc2c1C=Nc1sc2c(c1C#N)CCC(C)C2,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018376,O=C(CNC(=O)C1CCCC1)N1CCCC1c1nc2ccccc2[nH]1,1,RED-RED-10c9212c-55,O=C(CNC(=O)C1CCCC1)N2CCCC2C3=NC=4C=CC=CC4N3,O=C(NCC(=O)N1CCCC1c1nc2ccccc2[nH]1)C1CCCC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018375,O=C(NCC(c1c[nH]c2ccccc12)c1ccccc1)c1cnccn1,1,RED-RED-10c9212c-54,O=C(NCC(C1=CNC=2C=CC=CC12)C=3C=CC=CC3)C=4C=NC=CN4,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cnccn1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018374,OC(CN1CCOCC1)Cn1nc(-c2ccc(Br)cc2)c2ccccc2c1=O,1,RED-RED-10c9212c-53,OC(CN1CCOCC1)CN2N=C(C=3C=CC(Br)=CC3)C=4C=CC=CC4C2=O,O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1CC(O)CN1CCOCC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018373,CC(NCc1c[nH]c2nccnc12)c1cc(F)ccc1N1CCC(O)CC1,1,RED-RED-10c9212c-52,CC(NCC1=CNC=2N=CC=NC12)C=3C=C(F)C=CC3N4CCC(O)CC4,CC(NCc1c[nH]c2nccnc12)c1cc(F)ccc1N1CCC(O)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018372,NS(=O)(=O)c1ccc2N(CC(=O)N3CCc4sccc4C3c3cccs3)CCc2c1,1,RED-RED-10c9212c-51,NS(=O)(=O)C=1C=CC=2N(CC(=O)N3CCC=4SC=CC4C3C5=CC=CS5)CCC2C1,NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N1CCc2sccc2C1c1cccs1,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0018371,CC(C)N1CCCC(N2CCN(CC2)c2ccc3nccnc3n2)C1=O,1,RED-RED-10c9212c-50,CC(C)N1CCCC(N2CCN(CC2)C=3C=CC=4N=CC=NC4N3)C1=O,CC(C)N1CCCC(N2CCN(c3ccc4nccnc4n3)CC2)C1=O,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018370,CCC(N(C)C(=O)Cc1c[nH]c2ncccc12)c1ccncc1,1,RED-RED-10c9212c-49,CCC(N(C)C(=O)CC1=CNC=2N=CC=CC12)C=3C=CN=CC3,CCC(c1ccncc1)N(C)C(=O)Cc1c[nH]c2ncccc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018369,Cc1cc(C)c(c(C)c1)S(=O)(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(=O)sc2c1,1,RED-RED-10c9212c-48,CC=1C=C(C)C(=C(C)C1)S(=O)(=O)N2CCCC2C(=O)NC=3C=CC=4NC(=O)SC4C3,Cc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3[nH]c(=O)sc3c2)c(C)c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018368,O=CNc1ccc(cc1)C(=O)NC(C1CCOCC1)c1ccccc1,1,RED-RED-10c9212c-47,O=CNC=1C=CC(=CC1)C(=O)NC(C2CCOCC2)C=3C=CC=CC3,O=CNc1ccc(C(=O)NC(c2ccccc2)C2CCOCC2)cc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018367,CSc1ccc(cc1)C1N(Cc2cccnc2)C(=O)c2[nH]nc(c12)-c1ccccc1O,1,RED-RED-10c9212c-46,CSC=1C=CC(=CC1)C2N(CC=3C=CC=NC3)C(=O)C=4NN=C(C24)C=5C=CC=CC5O,CSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018366,CC(C)(CNC(=O)C1CNC(=O)N1)N1CCc2ccccc2C1,1,RED-RED-10c9212c-45,CC(C)(CNC(=O)C1CNC(=O)N1)N2CCC=3C=CC=CC3C2,CC(C)(CNC(=O)C1CNC(=O)N1)N1CCc2ccccc2C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018365,CCCCn1nnnc1CNC1CCc2nc(nn2C1)C(C)C,1,RED-RED-10c9212c-44,CCCCN1N=NN=C1CNC2CCC3=NC(=NN3C2)C(C)C,CCCCn1nnnc1CNC1CCc2nc(C(C)C)nn2C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018364,Cc1cc(C)n(n1)C1CCCN(C1)C(=O)c1c[nH]c2ncccc12,1,RED-RED-10c9212c-43,CC=1C=C(C)N(N1)C2CCCN(C2)C(=O)C3=CNC=4N=CC=CC34,Cc1cc(C)n(C2CCCN(C(=O)c3c[nH]c4ncccc34)C2)n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018363,CC1N(CCNC1=O)C(=O)CCCc1c[nH]c2ccccc12,1,RED-RED-10c9212c-42,CC1N(CCNC1=O)C(=O)CCCC2=CNC=3C=CC=CC23,CC1C(=O)NCCN1C(=O)CCCc1c[nH]c2ccccc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018362,NC(=O)C1Cc2ccccc2CN1CC(=O)N1CCN(CC1)c1ncccn1,1,RED-RED-10c9212c-41,NC(=O)C1CC=2C=CC=CC2CN1CC(=O)N3CCN(CC3)C=4N=CC=CN4,NC(=O)C1Cc2ccccc2CN1CC(=O)N1CCN(c2ncccn2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018361,O=C(N1CCCC(C1)c1ccn[nH]1)c1ccc(nc1)N1CCCC1,1,RED-RED-10c9212c-40,O=C(N1CCCC(C1)C2=CC=NN2)C=3C=CC(=NC3)N4CCCC4,O=C(c1ccc(N2CCCC2)nc1)N1CCCC(c2ccn[nH]2)C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018360,FC(F)(F)c1ccccc1C1CCCCCC1NC(=O)Cn1cn[nH]c1=O,1,RED-RED-10c9212c-39,FC(F)(F)C=1C=CC=CC1C2CCCCCC2NC(=O)CN3C=NNC3=O,O=C(Cn1cn[nH]c1=O)NC1CCCCCC1c1ccccc1C(F)(F)F,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018359,COC(=O)C1CC1C(=O)N1CCC(CC1)c1c[nH]c2ncccc12,1,RED-RED-10c9212c-38,COC(=O)C1CC1C(=O)N2CCC(CC2)C3=CNC=4N=CC=CC34,COC(=O)C1CC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018358,CC(C(=O)N1CCCCC1c1cccc(C)c1C)c1cncnc1,1,RED-RED-10c9212c-37,CC(C(=O)N1CCCCC1C=2C=CC=C(C)C2C)C=3C=NC=NC3,Cc1cccc(C2CCCCN2C(=O)C(C)c2cncnc2)c1C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018357,CCC(N1CCCC(C1)NC(=O)c1ccc2ccccc2c1)C(O)=O,1,RED-RED-10c9212c-36,Cl.CCC(N1CCCC(C1)NC(=O)C=2C=CC=3C=CC=CC3C2)C(=O)O,CCC(C(=O)O)N1CCCC(NC(=O)c2ccc3ccccc3c2)C1.Cl,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018356,COC1CCC2OCCN(C2C1)C(=O)c1ccc2[nH]cnc2c1,1,RED-RED-10c9212c-35,COC1CCC2OCCN(C2C1)C(=O)C=3C=CC=4NC=NC4C3,COC1CCC2OCCN(C(=O)c3ccc4[nH]cnc4c3)C2C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018355,CC(NC(C)c1ccccc1C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,1,RED-RED-10c9212c-34,CC(NC(C)C=1C=CC=CC1C)C(=O)NC=2C=CC=3NC(=O)NC3C2,Cc1ccccc1C(C)NC(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018354,CCN1CCCC1C1CCCN1C(=O)CCc1c[nH]c2ccccc12,1,RED-RED-10c9212c-33,CCN1CCCC1C2CCCN2C(=O)CCC3=CNC=4C=CC=CC34,CCN1CCCC1C1CCCN1C(=O)CCc1c[nH]c2ccccc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018353,CCC(C)c1ccc(cc1)C(NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccs1,1,RED-RED-10c9212c-32,CCC(C)C=1C=CC(=CC1)C(NCC(=O)NC=2C=CC=3NC(=O)NC3C2)C4=CC=CS4,CCC(C)c1ccc(C(NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c2cccs2)cc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018352,C\C=C\C=C\C(=O)N1CCC(=CC1)c1c[nH]c2ncccc12,1,RED-RED-10c9212c-31,CC=CC=CC(=O)N1CCC(=CC1)C2=CNC=3N=CC=CC23,CC=CC=CC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018351,COc1ccc(cc1COC(=O)c1cnc2ccccc2n1)[N+]([O-])=O,1,RED-RED-10c9212c-30,COC=1C=CC(=CC1COC(=O)C=2C=NC=3C=CC=CC3N2)[N+](=O)[O-],COc1ccc([N+](=O)[O-])cc1COC(=O)c1cnc2ccccc2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018350,Clc1ccccc1-c1cc2nc([nH]c(=O)c2s1)-c1nnc[nH]1,1,RED-RED-10c9212c-29,ClC=1C=CC=CC1C2=CC=3N=C(NC(=O)C3S2)C4=NN=CN4,O=c1[nH]c(-c2nnc[nH]2)nc2cc(-c3ccccc3Cl)sc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018349,Cc1nc(n[nH]1)-c1cccc(NCc2ccccc2C)c1,1,RED-RED-10c9212c-28,CC1=NC(=NN1)C=2C=CC=C(NCC=3C=CC=CC3C)C2,Cc1nc(-c2cccc(NCc3ccccc3C)c2)n[nH]1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018348,Oc1cc(C(=O)NCCc2nnc3CCCn23)c2ccccc2n1,1,RED-RED-10c9212c-27,OC=1C=C(C(=O)NCCC2=NN=C3CCCN23)C=4C=CC=CC4N1,O=C(NCCc1nnc2n1CCC2)c1cc(O)nc2ccccc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018347,O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)N1CCC(Cc2ccccc2)CC1,1,RED-RED-10c9212c-26,O=C(COC(=O)C1=CC(=O)NC(=O)N1)N2CCC(CC=3C=CC=CC3)CC2,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(=O)[nH]c(=O)[nH]1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018346,Clc1ccccc1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,1,RED-RED-10c9212c-25,ClC=1C=CC=CC1NC(=S)NC=2C=CC=3NC(=O)NC3C2,O=c1[nH]c2ccc(NC(=S)Nc3ccccc3Cl)cc2[nH]1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018345,Cc1cccc(CN2CCN(CC2)c2nc3ccccc3nc2C)c1,1,RED-RED-10c9212c-24,CC=1C=CC=C(CN2CCN(CC2)C=3N=C4C=CC=CC4=NC3C)C1,Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018344,C(N1CCC(=CC1)c1c[nH]c2ccccc12)c1ccno1,1,RED-RED-10c9212c-23,C(N1CCC(=CC1)C2=CNC=3C=CC=CC23)C4=CC=NO4,C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccno2)C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018343,Cc1c(C)n2c(nc3n(C)c(=O)n(CCCO)c(=O)c23)n1-c1ccc(C)c(Cl)c1,1,RED-RED-10c9212c-22,CC1=C(C)N2C(=NC=3N(C)C(=O)N(CCCO)C(=O)C32)N1C=4C=CC(C)=C(Cl)C4,Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)cc1Cl,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018342,Cc1c(Cl)cc(cc1[N+]([O-])=O)S(=O)(=O)N1CCC(=CC1)c1c[nH]c2ncccc12,1,RED-RED-10c9212c-21,CC=1C(Cl)=CC(=CC1[N+](=O)[O-])S(=O)(=O)N2CCC(=CC2)C3=CNC=4N=CC=CC34,Cc1c(Cl)cc(S(=O)(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1[N+](=O)[O-],shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018341,Cc1ccc(cc1)-c1ccc(C(=O)N2CC[C@H](N)C2)c(F)c1,1,RED-RED-10c9212c-20,CC=1C=CC(=CC1)C=2C=CC(C(=O)N3CC[C@H](N)C3)=C(F)C2,Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)c(F)c2)cc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018340,O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1,1,RED-RED-10c9212c-19,O=C(CCC1=NC=2C=CC=CC2N1)N3CCC(CCC=4C=CC=CC4)CC3,O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018339,Oc1ccc2CN(CCOc2c1)C(=O)c1cc(F)cc(F)c1,1,RED-RED-10c9212c-18,OC=1C=CC=2CN(CCOC2C1)C(=O)C=3C=C(F)C=C(F)C3,O=C(c1cc(F)cc(F)c1)N1CCOc2cc(O)ccc2C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018338,O=C(Cn1ccc(=O)[nH]c1=O)OCc1ccc(cc1)-c1ccccc1,1,RED-RED-10c9212c-17,O=C(CN1C=CC(=O)NC1=O)OCC=2C=CC(=CC2)C=3C=CC=CC3,O=C(Cn1ccc(=O)[nH]c1=O)OCc1ccc(-c2ccccc2)cc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018337,Clc1scc(CN2CCC(CC2)c2ccn[nH]2)c1Cl,1,RED-RED-10c9212c-16,ClC=1SC=C(CN2CCC(CC2)C3=CC=NN3)C1Cl,Clc1scc(CN2CCC(c3ccn[nH]3)CC2)c1Cl,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018336,Fc1ccc(NC(=O)NCc2ccc3[nH]c(=O)[nH]c3c2)cc1F,1,RED-RED-10c9212c-15,FC=1C=CC(NC(=O)NCC=2C=CC=3NC(=O)NC3C2)=CC1F,O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)Nc1ccc(F)c(F)c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018335,Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(Cl)cnc2[nH]1,1,RED-RED-10c9212c-14,CC=1NC=2C=CC=CC2C1C(=O)CSC3=NC=4C=C(Cl)C=NC4N3,Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(Cl)cnc2[nH]1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018334,Clc1ccc(cc1)-c1n[nH]cc1C(=O)OC1CCN(CC1)C=O,1,RED-RED-10c9212c-13,ClC=1C=CC(=CC1)C2=NNC=C2C(=O)OC3CCN(CC3)C=O,O=CN1CCC(OC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018333,OC(=O)c1ccc(CNCc2c[nH]nc2-c2cccs2)cc1,1,RED-RED-10c9212c-12,OC(=O)C=1C=CC(CNCC2=CNN=C2C3=CC=CS3)=CC1,O=C(O)c1ccc(CNCc2c[nH]nc2-c2cccs2)cc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018332,Fc1ccc(c(F)c1)C1(CCC1)C(=O)NCCCc1nc(=O)[nH][nH]1,1,RED-RED-10c9212c-11,FC=1C=CC(=C(F)C1)C2(CCC2)C(=O)NCCCC3=NC(=O)NN3,O=C(NCCCc1nc(=O)[nH][nH]1)C1(c2ccc(F)cc2F)CCC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018331,CCc1n[nH]c(=O)c(-c2nc(cs2)-c2c[nH]c3ncccc23)c1CC,1,RED-RED-10c9212c-10,CCC1=NNC(=O)C(C2=NC(=CS2)C3=CNC=4N=CC=CC34)=C1CC,CCc1n[nH]c(=O)c(-c2nc(-c3c[nH]c4ncccc34)cs2)c1CC,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018330,O=C(COC(=O)C1(CCC1)c1ccccc1)c1c[nH]c2ccccc12,1,RED-RED-10c9212c-9,O=C(COC(=O)C1(CCC1)C=2C=CC=CC2)C3=CNC=4C=CC=CC34,O=C(COC(=O)C1(c2ccccc2)CCC1)c1c[nH]c2ccccc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018329,Oc1ccccc1N1CCN(CC1)C(=O)Cn1ccc(=O)[nH]c1=O,1,RED-RED-10c9212c-8,OC=1C=CC=CC1N2CCN(CC2)C(=O)CN3C=CC(=O)NC3=O,O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccccc2O)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018328,Cc1c(Cl)cccc1S(=O)(=O)N(Cc1ccc(F)cc1)c1ccc2[nH]c(=O)[nH]c2c1,1,RED-RED-10c9212c-7,CC=1C(Cl)=CC=CC1S(=O)(=O)N(CC=2C=CC(F)=CC2)C=3C=CC=4NC(=O)NC4C3,Cc1c(Cl)cccc1S(=O)(=O)N(Cc1ccc(F)cc1)c1ccc2[nH]c(=O)[nH]c2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018327,Fc1ccc(CNc2nc(cs2)-c2ccc3[nH]c(=O)oc3c2)cc1,1,RED-RED-10c9212c-6,FC=1C=CC(CNC2=NC(=CS2)C=3C=CC=4NC(=O)OC4C3)=CC1,O=c1[nH]c2ccc(-c3csc(NCc4ccc(F)cc4)n3)cc2o1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018326,O=C(Nc1cccnc1)N1CCC(CN2CCc3ccccc23)CC1,1,RED-RED-10c9212c-5,O=C(NC=1C=CC=NC1)N2CCC(CN3CCC=4C=CC=CC34)CC2,O=C(Nc1cccnc1)N1CCC(CN2CCc3ccccc32)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018325,Fc1cccc(C(=O)Nc2ccc(cc2)-c2nnc[nH]2)c1F,1,RED-RED-10c9212c-4,FC=1C=CC=C(C(=O)NC=2C=CC(=CC2)C3=NN=CN3)C1F,O=C(Nc1ccc(-c2nnc[nH]2)cc1)c1cccc(F)c1F,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018324,Cc1sc2ncnc(N3CCc4c(C3)ncn4C3CC3)c2c1C,1,RED-RED-10c9212c-3,CC=1SC=2N=CN=C(N3CCC4=C(C3)N=CN4C5CC5)C2C1C,Cc1sc2ncnc(N3CCc4c(ncn4C4CC4)C3)c2c1C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018323,NC(=O)CN1CCCN(CC1)C(=O)CCSc1ccc(F)cc1,1,RED-RED-10c9212c-2,NC(=O)CN1CCCN(CC1)C(=O)CCSC=2C=CC(F)=CC2,NC(=O)CN1CCCN(C(=O)CCSc2ccc(F)cc2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018322,Cc1nc(n[nH]1)C1CCN(CC1)C(=O)c1ccc(Br)cc1,1,RED-RED-10c9212c-1,CC1=NC(=NN1)C2CCN(CC2)C(=O)C=3C=CC(Br)=CC3,Cc1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n[nH]1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018303,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1,1,ALP-POS-6f6ae286-5,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(F)C=CC23)C=4C=C(Cl)C=CC4C1,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1,shipment_SMILES,,0.257,,1,6.6
CVD-0018301,COC1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2cc(F)ccc12,1,ALP-POS-6f6ae286-3,COC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=C(F)C=CC34,COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21,shipment_SMILES,0.411,0.411,,1,6.4
CVD-0018299,Fc1ccc2c(NC(=O)C3CNC(=O)c4ccc(Cl)cc34)cncc2c1,1,ALP-POS-6f6ae286-1,FC=1C=CC=2C(NC(=O)C3CNC(=O)C=4C=CC(Cl)=CC34)=CN=CC2C1,O=C1NCC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21,shipment_SMILES,1.15,1.15,,1,5.9
CVD-0018298,O=C(\C=C\c1ccccc1)N1CCN(CC1)S(=O)(=O)c1cccs1,1,BEN-DND-03ad4429-8,O=C(/C=C/C=1C=CC=CC1)N2CCN(CC2)S(=O)(=O)C3=CC=CS3,O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0018297,O=C1CCCN(CC1)S(=O)(=O)c1cccs1,1,BEN-DND-03ad4429-6,O=C1CCCN(CC1)S(=O)(=O)C2=CC=CS2,O=C1CCCN(S(=O)(=O)c2cccs2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018296,O=C1CCN(CC1)S(=O)(=O)c1cccs1,1,BEN-DND-03ad4429-5,O=C1CCN(CC1)S(=O)(=O)C2=CC=CS2,O=C1CCN(S(=O)(=O)c2cccs2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018295,Fc1cccc(c1)S(=O)(=O)N1CCN(CC1)C(=O)\C=C\c1ccccc1,1,BEN-DND-03ad4429-4,FC=1C=CC=C(C1)S(=O)(=O)N2CCN(CC2)C(=O)/C=C/C=3C=CC=CC3,O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018294,Fc1cccc(c1)S(=O)(=O)N1CCCC(=O)CC1,1,BEN-DND-03ad4429-2,FC=1C=CC=C(C1)S(=O)(=O)N2CCCC(=O)CC2,O=C1CCCN(S(=O)(=O)c2cccc(F)c2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018293,Fc1cccc(c1)S(=O)(=O)N1CCC(=O)CC1,1,BEN-DND-03ad4429-1,FC=1C=CC=C(C1)S(=O)(=O)N2CCC(=O)CC2,O=C1CCN(S(=O)(=O)c2cccc(F)c2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018291,CN(C)C(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc34)cncc2s1,1,MAT-POS-ee5e8e94-2,CN(C)C(=O)C1=CC=2C(NC(=O)C3CCOC=4C=CC(Cl)=CC34)=CN=CC2S1,CN(C)C(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,shipment_SMILES,0.399,0.399,,1,6.4
CVD-0018257,Cc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1,1,EDJ-MED-b24713dc-3,CC=1C=CC2=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)N2C1,Cc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1,shipment_SMILES,9.01,9.01,,1,5.0
CVD-0018256,Cc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12,1,EDJ-MED-b24713dc-2,CC1=CC=CC2=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)N12,Cc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12,shipment_SMILES,5.54,5.54,,1,5.3
CVD-0018255,Cc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1,1,EDJ-MED-b24713dc-1,CC=1C=CN2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=C2C1,Cc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1,shipment_SMILES,19.6,19.6,,1,4.7
CVD-0018253,Cc1cccn2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc34)c12,1,EDJ-MED-dd2a8363-4,CC1=CC=CN2N=CC(NC(=O)C3CNC(=O)C=4C=CC(Cl)=CC34)=C12,Cc1cccn2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c12,shipment_SMILES,2.40,2.4,,1,5.6
CVD-0018252,Clc1ccc2C(=O)NCC(C(=O)Nc3cnn4CCCCc34)c2c1,1,EDJ-MED-dd2a8363-3,ClC=1C=CC=2C(=O)NCC(C(=O)NC=3C=NN4CCCCC34)C2C1,O=C1NCC(C(=O)Nc2cnn3c2CCCC3)c2cc(Cl)ccc21,shipment_SMILES,30.5,30.5,,1,4.5
CVD-0018251,Clc1ccc2c(c1)C(CCS2(=O)=O)C(=O)Nc1cnn2ccccc12,1,EDJ-MED-dd2a8363-2,ClC=1C=CC2=C(C1)C(CCS2(=O)=O)C(=O)NC=3C=NN4C=CC=CC34,O=C(Nc1cnn2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,3.89,3.89,,1,5.4
CVD-0018250,Clc1ccc2C(=O)NCC(C(=O)Nc3cnn4ccccc34)c2c1,1,EDJ-MED-dd2a8363-1,ClC=1C=CC=2C(=O)NCC(C(=O)NC=3C=NN4C=CC=CC34)C2C1,O=C1NCC(C(=O)Nc2cnn3ccccc23)c2cc(Cl)ccc21,shipment_SMILES,7.09,7.09,,1,5.1
CVD-0018249,CCC1(CNS(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,ALP-POS-1cbc2fae-2,CCC1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34,CCC1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,0.0993,0.0876,0.0165,2,7.1
CVD-0018249,CCC1(CNS(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,ALP-POS-1cbc2fae-2,CCC1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34,CCC1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,0.0760,0.0876,0.0165,2,7.1
CVD-0018248,CC1(CNS(=O)(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,ALP-POS-1cbc2fae-1,CC1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34,CC1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,0.263,0.263,,1,6.6
CVD-0018240,O[C@@]1(CCN(C1=O)c1cncc2ccccc12)c1cccc(Cl)c1,1,MAT-POS-8695a11f-3,"O[C@@]1(CCN(C1=O)C=2C=NC=C3C=CC=CC23)C=4C=CC=C(Cl)C4 |o1:1,r|",O=C1N(c2cncc3ccccc23)CC[C@]1(O)c1cccc(Cl)c1 |o1:15|,shipment_SMILES,0.738,0.738,,1,6.1
CVD-0018239,Clc1ccc2OCCC(C(=O)Nc3cncc4ccc(CN5CCNCC5)cc34)c2c1,1,MAT-POS-8695a11f-2,ClC=1C=CC=2OCCC(C(=O)NC=3C=NC=C4C=CC(CN5CCNCC5)=CC34)C2C1,O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21,shipment_SMILES,0.756,0.756,,1,6.1
CVD-0018238,O[C@]1(CCN(C1=O)c1cncc2ccccc12)c1cccc(Cl)c1,1,MAT-POS-8695a11f-1,"O[C@]1(CCN(C1=O)C=2C=NC=C3C=CC=CC23)C=4C=CC=C(Cl)C4 |o1:1,r|",O=C1N(c2cncc3ccccc23)CC[C@@]1(O)c1cccc(Cl)c1 |o1:15|,shipment_SMILES,90.7,90.7,,1,4.0
CVD-0018217,CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc34)c2c1,1,EDJ-MED-d9f3798e-3,CS(=O)(=O)NC=1C=CC=2C=NC=C(NC(=O)C3CCS(=O)(=O)C=4C=CC(Cl)=CC34)C2C1,CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1,shipment_SMILES,0.204,0.204,,1,6.7
CVD-0018215,CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc34)c2c1,1,EDJ-MED-d9f3798e-1,CS(=O)(=O)NC=1C=CC=2C=NC=C(NC(=O)C3CNC(=O)C=4C=CC(Cl)=CC34)C2C1,CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1,shipment_SMILES,0.195,0.195,,1,6.7
CVD-0018209,Clc1ccc2C(=O)N(CC3CC3)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,EDJ-MED-eb111c00-3,ClC=1C=CC=2C(=O)N(CC3CC3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(Nc1cncc2ccccc12)C1CN(CC2CC2)C(=O)c2ccc(Cl)cc21,shipment_SMILES,0.381,0.381,,1,6.4
CVD-0018208,COCCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-eb111c00-2,COCCN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,COCCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.267,0.267,,1,6.6
CVD-0018193,CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,1,PET-UNK-d899bab6-1,CN(C)C=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1,CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,shipment_SMILES,0.729,0.729,,1,6.1
CVD-0018189,CC1=C(NC(=O)C2CCOC3=C2C=C(Cl)C=C3)C=NC(N)=C1,1,MAT-POS-1f3c8e6f-1,CC=1C=C(N)N=CC1NC(=O)C2CCOC=3C=CC(Cl)=CC23,Cc1cc(N)ncc1NC(=O)C1CCOc2ccc(Cl)cc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018187,CC(NC(=O)c1ccc2oc(=S)[nH]c2c1)c1nnc2ccccn12,1,WIL-UNI-d4749f31-45,CC(NC(=O)C=1C=CC=2OC(S)=NC2C1)C3=NN=C4C=CC=CN34,CC(NC(=O)c1ccc2oc(S)nc2c1)c1nnc2ccccn12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018185,Cc1nn(C)c2nc(Cl)cc(NNC(=O)c3ccnc4[nH]nnc34)c12,1,WIL-UNI-d4749f31-43,CC1=NN(C)C=2N=C(Cl)C=C(NNC(=O)C=3C=CN=C4N=NNC34)C12,Cc1nn(C)c2nc(Cl)cc(NNC(=O)c3ccnc4nn[nH]c34)c12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018184,Cc1nc2cc(ccc2o1)C(=O)NNc1nc2ccncc2s1,1,WIL-UNI-d4749f31-42,CC1=NC=2C=C(C=CC2O1)C(=O)NNC3=NC=4C=CN=CC4S3,Cc1nc2cc(C(=O)NNc3nc4ccncc4s3)ccc2o1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018183,CC(CNC(=O)c1cnc2ccccn12)Nc1nc2ccccc2o1,1,WIL-UNI-d4749f31-41,CC(CNC(=O)C1=CN=C2C=CC=CN12)NC3=NC=4C=CC=CC4O3,CC(CNC(=O)c1cnc2ccccn12)Nc1nc2ccccc2o1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018182,Cc1nn2c(CNc3ccc(Cn4cncn4)cc3)c(C)nc2s1,1,WIL-UNI-d4749f31-40,CC1=NN2C(CNC=3C=CC(CN4C=NC=N4)=CC3)=C(C)N=C2S1,Cc1nn2c(CNc3ccc(Cn4cncn4)cc3)c(C)nc2s1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018181,Cn1c(NC(=O)c2cccnc2-n2cccn2)nc2cc(F)ccc12,1,WIL-UNI-d4749f31-39,CN1C(NC(=O)C=2C=CC=NC2N3C=CC=N3)=NC=4C=C(F)C=CC14,Cn1c(NC(=O)c2cccnc2-n2cccn2)nc2cc(F)ccc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018180,O=C(Nc1cccc2cc[nH]c12)c1cccc2[nH]c(=O)oc12,1,WIL-UNI-d4749f31-38,O=C(NC=1C=CC=C2C=CNC12)C=3C=CC=C4NC(=O)OC34,O=C(Nc1cccc2cc[nH]c12)c1cccc2[nH]c(=O)oc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018179,Oc1cc(C(=O)NNc2nc3ccccc3[nH]2)c2ccccc2n1,1,WIL-UNI-d4749f31-37,OC=1C=C(C(=O)NNC2=NC=3C=CC=CC3N2)C=4C=CC=CC4N1,O=C(NNc1nc2ccccc2[nH]1)c1cc(O)nc2ccccc12,shipment_SMILES,25.8,25.8,,1,4.6
CVD-0018178,Cc1csc2ncc(C(=O)Nc3cccc4ncccc34)c(=O)n12,1,WIL-UNI-d4749f31-36,CC1=CSC2=NC=C(C(=O)NC=3C=CC=C4N=CC=CC34)C(=O)N12,Cc1csc2ncc(C(=O)Nc3cccc4ncccc34)c(=O)n12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018177,CC(Cc1nc2ccccc2s1)Nc1ccc2nnnn2n1,1,WIL-UNI-d4749f31-35,CC(CC1=NC=2C=CC=CC2S1)NC=3C=CC4=NN=NN4N3,CC(Cc1nc2ccccc2s1)Nc1ccc2nnnn2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018176,CN(Cc1nc2ccccc2s1)C(=O)c1ccc2n(C)nnc2c1,1,WIL-UNI-d4749f31-34,CN(CC1=NC=2C=CC=CC2S1)C(=O)C=3C=CC=4N(C)N=NC4C3,CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018175,CN(Cc1c(C)nc2sccn12)C(=O)c1cn2ccccc2n1,1,WIL-UNI-d4749f31-33,CN(CC1=C(C)N=C2SC=CN12)C(=O)C3=CN4C=CC=CC4=N3,Cc1nc2sccn2c1CN(C)C(=O)c1cn2ccccc2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018174,C(N1CCCC(C1)c1nnc2ccccn12)c1cccc2nccn12,1,WIL-UNI-d4749f31-32,C(N1CCCC(C1)C2=NN=C3C=CC=CN23)C4=CC=CC5=NC=CN45,c1cc(CN2CCCC(c3nnc4ccccn34)C2)n2ccnc2c1,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0018173,CC(NC(=O)c1cnc2sccn2c1=O)c1nc2ccccc2n1C,1,WIL-UNI-d4749f31-31,CC(NC(=O)C1=CN=C2SC=CN2C1=O)C3=NC=4C=CC=CC4N3C,CC(NC(=O)c1cnc2sccn2c1=O)c1nc2ccccc2n1C,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0018172,Cc1noc2ncc(CNc3ccc(cc3)-c3nnnn3C)cc12,1,WIL-UNI-d4749f31-30,CC1=NOC=2N=CC(CNC=3C=CC(=CC3)C4=NN=NN4C)=CC12,Cc1noc2ncc(CNc3ccc(-c4nnnn4C)cc3)cc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018171,CC(NC(=O)c1nccc2cccnc12)c1ccc2[nH]c(=O)oc2c1,1,WIL-UNI-d4749f31-29,CC(NC(=O)C=1N=CC=C2C=CC=NC12)C=3C=CC=4NC(=O)OC4C3,CC(NC(=O)c1nccc2cccnc12)c1ccc2[nH]c(=O)oc2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018170,CC(NC(=O)c1c(Cl)nc2ccccn12)c1nnc2ccccn12,1,WIL-UNI-d4749f31-28,CC(NC(=O)C1=C(Cl)N=C2C=CC=CN12)C3=NN=C4C=CC=CN34,CC(NC(=O)c1c(Cl)nc2ccccn12)c1nnc2ccccn12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018169,Cn1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ccc2ncccc2c1,1,WIL-UNI-d4749f31-27,CN1C(=O)OC=2C=C(C=CC12)S(=O)(=O)NC=3C=CC=4N=CC=CC4C3,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018168,Cn1cnnc1-c1cccc(NS(=O)(=O)c2c(Cl)nc3sccn23)c1,1,WIL-UNI-d4749f31-26,CN1C=NN=C1C=2C=CC=C(NS(=O)(=O)C3=C(Cl)N=C4SC=CN34)C2,Cn1cnnc1-c1cccc(NS(=O)(=O)c2c(Cl)nc3sccn23)c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018167,C(N1CCCC(C1)c1nc2ccccc2o1)c1cnc2cnccn12,1,WIL-UNI-d4749f31-25,C(N1CCCC(C1)C2=NC=3C=CC=CC3O2)C4=CN=C5C=NC=CN45,c1ccc2oc(C3CCCN(Cc4cnc5cnccn45)C3)nc2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018166,Cc1ccc(cn1)C(=O)Nc1c(nc2ccccn12)-c1cnn(C)c1,1,WIL-UNI-d4749f31-24,CC=1C=CC(=CN1)C(=O)NC2=C(N=C3C=CC=CN23)C=4C=NN(C)C4,Cc1ccc(C(=O)Nc2c(-c3cnn(C)c3)nc3ccccn23)cn1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018164,Brc1cnc2sc(cn12)C(=O)Nc1cnc2nccn2c1,1,WIL-UNI-d4749f31-22,BrC1=CN=C2SC(=CN12)C(=O)NC=3C=NC4=NC=CN4C3,O=C(Nc1cnc2nccn2c1)c1cn2c(Br)cnc2s1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018162,CC(Nc1ncnc2cccc(C)c12)c1ccc2[nH]c(=O)[nH]c2c1,1,WIL-UNI-d4749f31-20,CC(NC=1N=CN=C2C=CC=C(C)C12)C=3C=CC=4NC(=O)NC4C3,Cc1cccc2ncnc(NC(C)c3ccc4[nH]c(=O)[nH]c4c3)c12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018161,Cc1ccn2ncc(C(=O)Nc3ccc4nc(C)cc(O)c4c3)c2n1,1,WIL-UNI-d4749f31-19,CC=1C=CN2N=CC(C(=O)NC=3C=CC=4N=C(C)C=C(O)C4C3)=C2N1,Cc1cc(O)c2cc(NC(=O)c3cnn4ccc(C)nc34)ccc2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018160,O=C(N\N=c1/cc[nH]c2ccccc12)c1ccc2ncccc2c1,1,WIL-UNI-d4749f31-18,O=C(NNC=1C=CN=C2C=CC=CC12)C=3C=CC=4N=CC=CC4C3,O=C(NNc1ccnc2ccccc12)c1ccc2ncccc2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018159,Cn1c(NC(=O)Cc2csc3nccn23)nc2ccc(F)cc12,1,WIL-UNI-d4749f31-17,CN1C(NC(=O)CC2=CSC3=NC=CN23)=NC=4C=CC(F)=CC14,Cn1c(NC(=O)Cc2csc3nccn23)nc2ccc(F)cc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018158,Cn1ccn2c(CNC(=O)c3ccc4ncsc4c3)nnc2c1=O,1,WIL-UNI-d4749f31-16,CN1C=CN2C(CNC(=O)C=3C=CC=4N=CSC4C3)=NN=C2C1=O,Cn1ccn2c(CNC(=O)c3ccc4ncsc4c3)nnc2c1=O,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018157,Cc1cc(nn1-c1ccc(F)cc1)C(=O)Nc1cnc2nccn2c1,1,WIL-UNI-d4749f31-15,CC1=CC(=NN1C=2C=CC(F)=CC2)C(=O)NC=3C=NC4=NC=CN4C3,Cc1cc(C(=O)Nc2cnc3nccn3c2)nn1-c1ccc(F)cc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018156,Oc1cc(NNC(=O)c2ccc3[nH]ccc3c2)c2cccnc2n1,1,WIL-UNI-d4749f31-14,OC=1C=C(NNC(=O)C=2C=CC=3NC=CC3C2)C=4C=CC=NC4N1,O=C(NNc1cc(O)nc2ncccc12)c1ccc2[nH]ccc2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018154,CC(NC(=O)c1nc(Br)ccc1C)c1nnc2n1cc[nH]c2=O,1,WIL-UNI-d4749f31-12,CC(NC(=O)C=1N=C(Br)C=CC1C)C2=NN=C3C(=O)NC=CN23,Cc1ccc(Br)nc1C(=O)NC(C)c1nnc2c(=O)[nH]ccn12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018153,Brc1cnc2c(cnn2c1)C(=O)Nc1cccc(CC#N)n1,1,WIL-UNI-d4749f31-11,BrC=1C=NC2=C(C=NN2C1)C(=O)NC=3C=CC=C(CC#N)N3,N#CCc1cccc(NC(=O)c2cnn3cc(Br)cnc23)n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018152,Cc1cn2c(CNC(=O)c3cnn4ccccc34)c(C)nc2s1,1,WIL-UNI-d4749f31-10,CC1=CN2C(CNC(=O)C=3C=NN4C=CC=CC34)=C(C)N=C2S1,Cc1cn2c(CNC(=O)c3cnn4ccccc34)c(C)nc2s1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018151,O=C(Nc1nn2cnnc2s1)c1csc(n1)-c1ccccc1,1,WIL-UNI-d4749f31-9,O=C(NC1=NN2C=NN=C2S1)C3=CSC(=N3)C=4C=CC=CC4,O=C(Nc1nn2cnnc2s1)c1csc(-c2ccccc2)n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018150,CC1CCN(CCN1Cc1ccccc1)c1cc(C)nc2ncnn12,1,WIL-UNI-d4749f31-8,CC1CCN(CCN1CC=2C=CC=CC2)C3=CC(C)=NC4=NC=NN34,Cc1cc(N2CCC(C)N(Cc3ccccc3)CC2)n2ncnc2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018149,CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12,1,WIL-UNI-d4749f31-7,CN(CC1=NN=C2C=CC=CN12)C(=O)C=3C=CN=C4C=CC=CC34,CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018147,Cc1nnc(CNc2ccc3nnc(-c4ccccc4)n3n2)o1,1,WIL-UNI-d4749f31-5,CC1=NN=C(CNC=2C=CC3=NN=C(C=4C=CC=CC4)N3N2)O1,Cc1nnc(CNc2ccc3nnc(-c4ccccc4)n3n2)o1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018146,Clc1ccc2c(CC(=O)Nc3cccc4[nH]c(=O)[nH]c34)c[nH]c2c1,1,WIL-UNI-d4749f31-4,ClC=1C=CC=2C(CC(=O)NC=3C=CC=C4NC(=O)NC34)=CNC2C1,O=C(Cc1c[nH]c2cc(Cl)ccc12)Nc1cccc2[nH]c(=O)[nH]c12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018145,Cc1cn2ccc(cc2n1)C(=O)Nc1nc(cs1)-c1cnn(C)c1,1,WIL-UNI-d4749f31-3,CC1=CN2C=CC(=CC2=N1)C(=O)NC3=NC(=CS3)C=4C=NN(C)C4,Cc1cn2ccc(C(=O)Nc3nc(-c4cnn(C)c4)cs3)cc2n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018144,O=C(Nc1ccc2c(c1)[nH]ccc2=O)c1ccc2ccncc2c1,1,WIL-UNI-d4749f31-2,OC=1C=CN=C2C=C(NC(=O)C=3C=CC=4C=CN=CC4C3)C=CC12,O=C(Nc1ccc2c(O)ccnc2c1)c1ccc2ccncc2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018143,Cc1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1C,1,WIL-UNI-d4749f31-1,CC=1C=CC(NCC2=NN=C3N(C)C(=O)C=4C=CC=CC4N23)=CC1C,Cc1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018139,CC(C)(CS(=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1)C#N,1,PET-UNK-af70882d-1,"CC(C)(CS(=O)(=O)N1C[C@@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1)C#N |o1:9,r|",CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1 |o1:18|,shipment_SMILES,,0.0977,0.043,3,7.0
CVD-0018065,Clc1cc2NCCC(C(=O)Nc3cnc4ccccn34)c2cc1Cl,1,MAT-POS-500f4700-2,ClC=1C=C2NCCC(C(=O)NC3=CN=C4C=CC=CN34)C2=CC1Cl,O=C(Nc1cnc2ccccn12)C1CCNc2cc(Cl)c(Cl)cc21,shipment_SMILES,1.98,1.98,,1,5.7
CVD-0018064,Cc1ccnc(NC(=O)C2CCOc3ccc(Cl)cc23)c1N,1,MAT-POS-500f4700-1,CC=1C=CN=C(NC(=O)C2CCOC=3C=CC(Cl)=CC23)C1N,Cc1ccnc(NC(=O)C2CCOc3ccc(Cl)cc32)c1N,shipment_SMILES,71.6,71.6,,1,4.1
CVD-0018061,Clc1ccc(CNS(=O)(=O)N2CC(C2)C#N)c(CC(=O)Nc2cncc3ccccc23)c1,1,ALP-POS-d054b76b-5,ClC=1C=CC(CNS(=O)(=O)N2CC(C2)C#N)=C(CC(=O)NC=3C=NC=C4C=CC=CC34)C1,N#CC1CN(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.231,0.231,,1,6.6
CVD-0018053,CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,1,ALP-POS-6479a3a9-2,CS(=O)(=O)NCC=1C=CC(Cl)=CC1CC(=O)NC=2C=NC=C3C=CC=CC23,CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,shipment_SMILES,0.376,0.376,,1,6.4
CVD-0018052,Clc1ccc(CNS(=O)(=O)CC2(CC2)C#N)c(CC(=O)Nc2cncc3ccccc23)c1,1,ALP-POS-6479a3a9-1,ClC=1C=CC(CNS(=O)(=O)CC2(CC2)C#N)=C(CC(=O)NC=3C=NC=C4C=CC=CC34)C1,N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1,shipment_SMILES,,0.133,,1,6.9
CVD-0018040,Cc1cc(NC(=O)C2CCOc3ccc(Cl)cc23)ncc1N,1,TAT-ENA-0e28ea53-1,CC=1C=C(NC(=O)C2CCOC=3C=CC(Cl)=CC23)N=CC1N,Cc1cc(NC(=O)C2CCOc3ccc(Cl)cc32)ncc1N,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0018033,Clc1cccc(CC(=O)Nc2cncn2-c2ccccc2)c1,1,BEN-DND-1e24cf73-1,ClC=1C=CC=C(CC(=O)NC2=CN=CN2C=3C=CC=CC3)C1,O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017994,COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F,1,PET-UNK-b38839dc-1,COC=1C=C2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2=CC1F,COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F,shipment_SMILES,,1.14,,1,5.9
CVD-0017986,Clc1cccc(CC(=O)Nc2cnc3CCCCn23)c1,1,EDJ-MED-6e43a462-11,ClC=1C=CC=C(CC(=O)NC2=CN=C3CCCCN23)C1,O=C(Cc1cccc(Cl)c1)Nc1cnc2n1CCCC2,shipment_SMILES,93.8,93.8,,1,4.0
CVD-0017978,COc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12,1,EDJ-MED-6e43a462-3,COC1=CC=CC2=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)N12,COc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017977,COc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1,1,EDJ-MED-6e43a462-2,COC=1C=CC2=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)N2C1,COc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1,shipment_SMILES,15.9,15.9,,1,4.8
CVD-0017976,COc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1,1,EDJ-MED-6e43a462-1,COC=1C=CN2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=C2C1,COc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017975,Cc1ccnc(N)c1NC(=O)C1CCOc2ccc(Cl)cc12,1,MAT-POS-b5c94171-1,CC=1C=CN=C(N)C1NC(=O)C2CCOC=3C=CC(Cl)=CC23,Cc1ccnc(N)c1NC(=O)C1CCOc2ccc(Cl)cc21,shipment_SMILES,69.5,69.5,,1,4.2
CVD-0017974,CC1(CNC(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,RAL-THA-176e263b-4,CC1(CNC(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34,CC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21,shipment_SMILES,0.876,0.876,,1,6.1
CVD-0017971,CCC1(CNC(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,RAL-THA-176e263b-1,CCC1(CNC(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34,CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21,shipment_SMILES,1.18,1.18,,1,5.9
CVD-0017968,CC1(CNC(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2ccc(cc12)S(C)(=O)=O,1,MAT-POS-edabd372-2,CC1(CNC(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC(=CC34)S(=O)(=O)C,CC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21,shipment_SMILES,6.62,6.62,,1,5.2
CVD-0017967,CC1NC(=O)c2ccc(Cl)cc2C1C(=O)Nc1cncc2ccc(cc12)S(C)(=O)=O,1,MAT-POS-edabd372-1,CC1NC(=O)C=2C=CC(Cl)=CC2C1C(=O)NC=3C=NC=C4C=CC(=CC34)S(=O)(=O)C,CC1NC(=O)c2ccc(Cl)cc2C1C(=O)Nc1cncc2ccc(S(C)(=O)=O)cc12,shipment_SMILES,1.99,1.99,,1,5.7
CVD-0017961,Clc1ccc2OCCC(C(=O)Nc3cnc4ccccn34)c2c1,1,MAT-POS-51833a24-1,ClC=1C=CC=2OCCC(C(=O)NC3=CN=C4C=CC=CN34)C2C1,O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21,shipment_SMILES,3.26,3.26,,1,5.5
CVD-0017960,Cn1ncc(NC(=O)C2CCOc3ccc(Cl)cc23)c1C(F)F,1,MAT-POS-a2421bb6-4,CN1N=CC(NC(=O)C2CCOC=3C=CC(Cl)=CC23)=C1C(F)F,Cn1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C(F)F,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017958,CNC1CCc2c1cncc2NC(=O)C1CCOc2ccc(Cl)cc12,1,MAT-POS-a2421bb6-2,CNC1CCC=2C1=CN=CC2NC(=O)C3CCOC=4C=CC(Cl)=CC34,CNC1CCc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017957,NC1CCc2c1cncc2NC(=O)C1CCOc2ccc(Cl)cc12,1,MAT-POS-a2421bb6-1,NC1CCC=2C1=CN=CC2NC(=O)C3CCOC=4C=CC(Cl)=CC34,NC1CCc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc21,shipment_SMILES,25.8,25.8,,1,4.6
CVD-0017956,Clc1cccc(CC(=O)N2CC(=O)Cc3ccccc23)c1,1,ROB-CAM-6936528f-1,ClC=1C=CC=C(CC(=O)N2CC(=O)CC=3C=CC=CC23)C1,O=C1Cc2ccccc2N(C(=O)Cc2cccc(Cl)c2)C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017949,Clc1ccc2C(=O)NCC(C(=O)Nc3cnc4ccccn34)c2c1,1,EDJ-MED-827e7cb4-7,ClC=1C=CC=2C(=O)NCC(C(=O)NC3=CN=C4C=CC=CN34)C2C1,O=C1NCC(C(=O)Nc2cnc3ccccn23)c2cc(Cl)ccc21,shipment_SMILES,5.93,5.93,,1,5.2
CVD-0017948,CCC1(CNC(=O)c2ccc(Cl)cc12)C(=O)Nc1cncc2ccc(cc12)S(C)(=O)=O,1,EDJ-MED-827e7cb4-6,CCC1(CNC(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC(=CC34)S(=O)(=O)C,CCC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21,shipment_SMILES,1.45,1.45,,1,5.8
CVD-0017946,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CNC(=O)c4c(F)cc(F)cc34)c2c1,1,EDJ-MED-827e7cb4-4,CS(=O)(=O)C=1C=CC=2C=NC=C(NC(=O)C3CNC(=O)C=4C(F)=CC(F)=CC34)C2C1,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CNC(=O)c4c(F)cc(F)cc43)c2c1,shipment_SMILES,3.60,3.6,,1,5.4
CVD-0017944,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc34)c2c1,1,EDJ-MED-827e7cb4-1,CS(=O)(=O)C=1C=CC=2C=NC=C(NC(=O)C3CNC(=O)C=4C=CC(Cl)=CC34)C2C1,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1,shipment_SMILES,2.74,2.74,,1,5.6
CVD-0017940,Clc1cccc(CC(=O)N2CC(=O)c3ccccc3C2)c1,1,EDJ-MED-c292668a-1,ClC=1C=CC=C(CC(=O)N2CC(=O)C=3C=CC=CC3C2)C1,O=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017939,CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1,1,UNK-UNK-2ede4078-104,CC(=O)NCC(OC(=O)C=1C=NC=C2C=CC=CC12)C=3C=CC=CC3,CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1,shipment_SMILES,,,,,
CVD-0017938,COC(=O)c1cc(\C=c2/s\c(=C(\C#N)C(=O)NC(C)C)n(-c3ccc(OC)nc3)c2=O)oc1C,1,UNK-UNK-2ede4078-103,COC(=O)C=1C=C(C=C2SC(=C(C#N)C(=O)NC(C)C)N(C=3C=CC(OC)=NC3)C2=O)OC1C,COC(=O)c1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(-c3ccc(OC)nc3)c2=O)oc1C,shipment_SMILES,,,,,
CVD-0017937,CCCOc1cccc2c(ccnc12)N1CCC2(C1)C(=O)Nc1ccccc21,1,UNK-UNK-2ede4078-102,CCCOC=1C=CC=C2C(=CC=NC12)N3CCC4(C3)C(=O)NC=5C=CC=CC54,CCCOc1cccc2c(N3CCC4(C3)C(=O)Nc3ccccc34)ccnc12,shipment_SMILES,,,,,
CVD-0017936,CC1=NC(Cc2ccccc2)C(=O)Nc2c1ccc1ccccc21,1,UNK-UNK-2ede4078-101,CC1=NC(CC=2C=CC=CC2)C(=O)NC=3C1=CC=C4C=CC=CC34,CC1=NC(Cc2ccccc2)C(=O)Nc2c1ccc1ccccc21,shipment_SMILES,,,,,
CVD-0017935,COc1ccc2OCC(Cc2c1)C(=O)Nc1cnc2ccccc2c1,1,UNK-UNK-2ede4078-100,COC=1C=CC=2OCC(CC2C1)C(=O)NC=3C=NC=4C=CC=CC4C3,COc1ccc2c(c1)CC(C(=O)Nc1cnc3ccccc3c1)CO2,shipment_SMILES,,,,,
CVD-0017934,Cc1ccc2cccc(C(=O)N3CCN(CC3)c3cccc(O)c3)c2n1,1,UNK-UNK-2ede4078-99,CC=1C=CC=2C=CC=C(C(=O)N3CCN(CC3)C=4C=CC=C(O)C4)C2N1,Cc1ccc2cccc(C(=O)N3CCN(c4cccc(O)c4)CC3)c2n1,shipment_SMILES,,,,,
CVD-0017933,Cc1ccc(CN2CCC(CN)CC2)cc1Cl,1,UNK-UNK-2ede4078-98,CC=1C=CC(CN2CCC(CN)CC2)=CC1Cl,Cc1ccc(CN2CCC(CN)CC2)cc1Cl,shipment_SMILES,,,,,
CVD-0017932,CC1CN(CCN1C(=O)c1c(Cl)cncc1Cl)c1ccccc1F,1,UNK-UNK-2ede4078-97,CC1CN(CCN1C(=O)C=2C(Cl)=CN=CC2Cl)C=3C=CC=CC3F,CC1CN(c2ccccc2F)CCN1C(=O)c1c(Cl)cncc1Cl,shipment_SMILES,,,,,
CVD-0017931,Cc1cccc(N2CCN(CC2)C(=O)c2c[nH]c(=O)c3ccccc23)c1C,1,UNK-UNK-2ede4078-96,CC=1C=CC=C(N2CCN(CC2)C(=O)C3=CNC(=O)C=4C=CC=CC34)C1C,Cc1cccc(N2CCN(C(=O)c3c[nH]c(=O)c4ccccc34)CC2)c1C,shipment_SMILES,,,,,
CVD-0017930,OC(CNc1nc(Cl)cc2ccccc12)c1ccc(Cl)cc1,1,UNK-UNK-2ede4078-95,OC(CNC=1N=C(Cl)C=C2C=CC=CC12)C=3C=CC(Cl)=CC3,OC(CNc1nc(Cl)cc2ccccc12)c1ccc(Cl)cc1,shipment_SMILES,,,,,
CVD-0017929,COc1ccc(cc1OC)N(C)C(=O)Cn1nnc2ccccc12,1,UNK-UNK-2ede4078-94,COC=1C=CC(=CC1OC)N(C)C(=O)CN2N=NC=3C=CC=CC23,COc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1OC,shipment_SMILES,,,,,
CVD-0017928,CCn1c(C)cc(C(=O)N2CCN(CC2)c2cccc(Cl)c2)c1C,1,UNK-UNK-2ede4078-93,CCN1C(C)=CC(C(=O)N2CCN(CC2)C=3C=CC=C(Cl)C3)=C1C,CCn1c(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C,shipment_SMILES,,,,,
CVD-0017927,Clc1ccc(cc1Cl)N1CCN(CC1)C(=O)c1n[nH]c(=O)c2ccccc12,1,UNK-UNK-2ede4078-92,ClC=1C=CC(=CC1Cl)N2CCN(CC2)C(=O)C3=NNC(=O)C=4C=CC=CC34,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,shipment_SMILES,,,,,
CVD-0017926,Cc1nc(n[nH]1)C(NC(=O)[C@@H]1C[C@]11CCOc2ccc(Cl)cc12)c1ccccc1,1,UNK-UNK-2ede4078-91,CC1=NC(=NN1)C(NC(=O)[C@@H]2C[C@@]32CCOC=4C=CC(Cl)=CC43)C=5C=CC=CC5,Cc1nc(C(NC(=O)[C@@H]2C[C@]23CCOc2ccc(Cl)cc23)c2ccccc2)n[nH]1,shipment_SMILES,,,,,
CVD-0017925,Cc1ccc2N(CCCSc2c1)C(=O)Cc1cncc2ccccc12,1,UNK-UNK-2ede4078-90,CC=1C=CC=2N(CCCSC2C1)C(=O)CC=3C=NC=C4C=CC=CC34,Cc1ccc2c(c1)SCCCN2C(=O)Cc1cncc2ccccc12,shipment_SMILES,,,,,
CVD-0017924,CC1CC(CN(CCO)Cc2ccc(Cl)c(Cl)c2)C1,1,UNK-UNK-2ede4078-89,CC1CC(CN(CCO)CC=2C=CC(Cl)=C(Cl)C2)C1,CC1CC(CN(CCO)Cc2ccc(Cl)c(Cl)c2)C1,shipment_SMILES,,,,,
CVD-0017923,Oc1ccc2CCCCc2c1CNC(=O)c1n[nH]c(=O)c2ccccc12,1,UNK-UNK-2ede4078-88,OC=1C=CC=2CCCCC2C1CNC(=O)C3=NNC(=O)C=4C=CC=CC34,O=C(NCc1c(O)ccc2c1CCCC2)c1n[nH]c(=O)c2ccccc12,shipment_SMILES,,,,,
CVD-0017922,CC(C)C(C(=O)Nc1cnc2c(F)cccc2c1)c1cccc(c1)C#N,1,UNK-UNK-2ede4078-87,CC(C)C(C(=O)NC=1C=NC=2C(F)=CC=CC2C1)C=3C=CC=C(C#N)C3,CC(C)C(C(=O)Nc1cnc2c(F)cccc2c1)c1cccc(C#N)c1,shipment_SMILES,,,,,
CVD-0017921,Cc1cccc(c1)N1CCN(CC1)C(=O)c1ccnc2ccccc12,1,UNK-UNK-2ede4078-86,CC=1C=CC=C(C1)N2CCN(CC2)C(=O)C=3C=CN=C4C=CC=CC34,Cc1cccc(N2CCN(C(=O)c3ccnc4ccccc34)CC2)c1,shipment_SMILES,,,,,
CVD-0017920,Cc1cccc(N2CCN(CC2)C(=O)c2cccc3cn[nH]c23)c1C,1,UNK-UNK-2ede4078-85,CC=1C=CC=C(N2CCN(CC2)C(=O)C=3C=CC=C4C=NNC34)C1C,Cc1cccc(N2CCN(C(=O)c3cccc4cn[nH]c34)CC2)c1C,shipment_SMILES,,,,,
CVD-0017919,COc1ccc(C2CC(=NN2C(C)=O)c2ccsc2)c2ccccc12,1,UNK-UNK-2ede4078-84,COC=1C=CC(C2CC(=NN2C(=O)C)C=3C=CSC3)=C4C=CC=CC14,COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)c2ccccc12,shipment_SMILES,,,,,
CVD-0017918,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1,1,UNK-UNK-2ede4078-83,O=C(CC1=NNC(=O)C=2C=CC=CC12)NC=3C=NC=4C=CC=CC4C3,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1,shipment_SMILES,,,,,
CVD-0017917,Clc1ccc2NC(=O)\C(=C/c3cc4ccccc4nc3N3CCOCC3)c2c1,1,UNK-UNK-2ede4078-82,ClC=1C=CC=2NC(=O)C(=CC=3C=C4C=CC=CC4=NC3N5CCOCC5)C2C1,O=C1Nc2ccc(Cl)cc2C1=Cc1cc2ccccc2nc1N1CCOCC1,shipment_SMILES,,,,,
CVD-0017916,Cc1csc(n1)N(C(=O)Cn1nnc2ccccc12)c1ccccc1,1,UNK-UNK-2ede4078-81,CC1=CSC(=N1)N(C(=O)CN2N=NC=3C=CC=CC23)C=4C=CC=CC4,Cc1csc(N(C(=O)Cn2nnc3ccccc32)c2ccccc2)n1,shipment_SMILES,,,,,
CVD-0017915,Cc1ccc2c(CC(=O)Nc3cnc4ccccc4c3)cc(=O)oc2c1,1,UNK-UNK-2ede4078-80,CC=1C=CC=2C(CC(=O)NC=3C=NC=4C=CC=CC4C3)=CC(=O)OC2C1,Cc1ccc2c(CC(=O)Nc3cnc4ccccc4c3)cc(=O)oc2c1,shipment_SMILES,,,,,
CVD-0017914,Cc1cccc(c1)N1CCN(CC1)C(=O)c1cnc2ccccn2c1=O,1,UNK-UNK-2ede4078-79,CC=1C=CC=C(C1)N2CCN(CC2)C(=O)C3=CN=C4C=CC=CN4C3=O,Cc1cccc(N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1,shipment_SMILES,,,,,
CVD-0017913,[O-][N+](=O)c1cc(ccc1N1CCN(CC1)c1cncc2ccccc12)C#N,1,UNK-UNK-2ede4078-78,[O-][N+](=O)C=1C=C(C#N)C=CC1N2CCN(CC2)C=3C=NC=C4C=CC=CC34,N#Cc1ccc(N2CCN(c3cncc4ccccc34)CC2)c([N+](=O)[O-])c1,shipment_SMILES,,,,,
CVD-0017912,FC(F)(F)c1ccccc1C(=O)N1CCN(CC1)c1cccc(Cl)c1,1,UNK-UNK-2ede4078-76,FC(F)(F)C=1C=CC=CC1C(=O)N2CCN(CC2)C=3C=CC=C(Cl)C3,O=C(c1ccccc1C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1,shipment_SMILES,,,,,
CVD-0017911,Cc1cc(C(=O)N2CCN(CC2)c2cccc(C)c2C)c2ccccc2n1,1,UNK-UNK-2ede4078-75,CC=1C=C(C(=O)N2CCN(CC2)C=3C=CC=C(C)C3C)C=4C=CC=CC4N1,Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2n1,shipment_SMILES,,,,,
CVD-0017910,CC(=O)c1ccc(N2CCN(CC2)C(=O)c2cccc3cccnc23)c(F)c1,1,UNK-UNK-2ede4078-74,CC(=O)C=1C=CC(N2CCN(CC2)C(=O)C=3C=CC=C4C=CC=NC34)=C(F)C1,CC(=O)c1ccc(N2CCN(C(=O)c3cccc4cccnc34)CC2)c(F)c1,shipment_SMILES,,,,,
CVD-0017909,Cc1nn(C)c2ncc(NC(=O)C3Cc4cc(Cl)ccc4O3)cc12,1,UNK-UNK-2ede4078-73,CC1=NN(C)C=2N=CC(NC(=O)C3CC=4C=C(Cl)C=CC4O3)=CC12,Cc1nn(C)c2ncc(NC(=O)C3Cc4cc(Cl)ccc4O3)cc12,shipment_SMILES,,,,,
CVD-0017908,Cc1ccc(cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc2c1=O,1,UNK-UNK-2ede4078-72,CC=1C=CC(=CC1)N(CC2=CC=CO2)C(=O)CN3N=NC=4C=CC=CC4C3=O,Cc1ccc(N(Cc2ccco2)C(=O)Cn2nnc3ccccc3c2=O)cc1,shipment_SMILES,,,,,
CVD-0017907,CC(C)n1ncc2cc(NC(=O)C3COc4ccc(Cl)cc4C3)cnc12,1,UNK-UNK-2ede4078-71,CC(C)N1N=CC=2C=C(NC(=O)C3COC=4C=CC(Cl)=CC4C3)C=NC12,CC(C)n1ncc2cc(NC(=O)C3COc4ccc(Cl)cc4C3)cnc21,shipment_SMILES,,,,,
CVD-0017906,Fc1c(Cl)cccc1NC(=O)Cc1n[nH]c(=O)c2ccccc12,1,UNK-UNK-2ede4078-70,FC=1C(Cl)=CC=CC1NC(=O)CC2=NNC(=O)C=3C=CC=CC23,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(Cl)c1F,shipment_SMILES,,,,,
CVD-0017905,Cc1ccc(cc1Cl)N1CCN(CC1)C(=O)c1cc2ccccc2oc1=O,1,UNK-UNK-2ede4078-69,CC=1C=CC(=CC1Cl)N2CCN(CC2)C(=O)C3=CC=4C=CC=CC4OC3=O,Cc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1Cl,shipment_SMILES,,,,,
CVD-0017904,CC(=O)N1N=C(CC1c1cccs1)c1cccc(O)c1,1,UNK-UNK-2ede4078-68,CC(=O)N1N=C(CC1C2=CC=CS2)C=3C=CC=C(O)C3,CC(=O)N1N=C(c2cccc(O)c2)CC1c1cccs1,shipment_SMILES,,,,,
CVD-0017903,Fc1cccc(c1)C1=NN(C(C1)c1cccs1)C(=O)CCl,1,UNK-UNK-2ede4078-67,FC=1C=CC=C(C1)C2=NN(C(C2)C3=CC=CS3)C(=O)CCl,O=C(CCl)N1N=C(c2cccc(F)c2)CC1c1cccs1,shipment_SMILES,,,,,
CVD-0017902,COc1ccc(cc1)N(Cc1cccs1)C(=O)Cn1c2ccccc2ncc1=O,1,UNK-UNK-2ede4078-66,COC=1C=CC(=CC1)N(CC2=CC=CS2)C(=O)CN3C(=O)C=NC=4C=CC=CC34,COc1ccc(N(Cc2cccs2)C(=O)Cn2c(=O)cnc3ccccc32)cc1,shipment_SMILES,,,,,
CVD-0017901,Clc1ccc2OCC(Cc2c1)C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1,1,UNK-UNK-2ede4078-65,ClC=1C=CC=2OCC(CC2C1)C(=O)NCC3=CN(CC=4C=CC=CC4)N=C3C=5C=CC=CC5,O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)C1COc2ccc(Cl)cc2C1,shipment_SMILES,,,,,
CVD-0017900,Cc1ccc(N\N=C\c2c3ccccc3cc3ccccc23)cc1Cl,1,UNK-UNK-2ede4078-64,CC=1C=CC(NN=CC=2C=3C=CC=CC3C=C4C=CC=CC24)=CC1Cl,Cc1ccc(NN=Cc2c3ccccc3cc3ccccc23)cc1Cl,shipment_SMILES,,,,,
CVD-0017899,Clc1cc(Cl)c(NNC(=O)c2n[nH]c(=O)c3ccccc23)c(Cl)c1,1,UNK-UNK-2ede4078-63,ClC=1C=C(Cl)C(NNC(=O)C2=NNC(=O)C=3C=CC=CC23)=C(Cl)C1,O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1n[nH]c(=O)c2ccccc12,shipment_SMILES,,,,,
CVD-0017898,CCCn1nc(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2c1=O,1,UNK-UNK-2ede4078-62,CCCN1N=C(C(=O)NC=2C=CC(C)=C(Cl)C2)C=3C=CC=CC3C1=O,CCCn1nc(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2c1=O,shipment_SMILES,,,,,
CVD-0017897,Clc1ccc(\C=C\C(=O)Nc2cccc3cnccc23)c(Cl)c1,1,UNK-UNK-2ede4078-61,ClC=1C=CC(C=CC(=O)NC=2C=CC=C3C=NC=CC23)=C(Cl)C1,O=C(C=Cc1ccc(Cl)cc1Cl)Nc1cccc2cnccc12,shipment_SMILES,,,,,
CVD-0017896,Clc1cccc2c(Br)ccc(SCC(=O)Nc3cccc4cnccc34)c12,1,UNK-UNK-2ede4078-60,ClC=1C=CC=C2C(Br)=CC=C(SCC(=O)NC=3C=CC=C4C=NC=CC34)C12,O=C(CSc1ccc(Br)c2cccc(Cl)c12)Nc1cccc2cnccc12,shipment_SMILES,,,,,
CVD-0017895,CSc1ncc(Cl)c(n1)C(=O)Nc1cccc2ccccc12,1,UNK-UNK-2ede4078-59,CSC=1N=CC(Cl)=C(N1)C(=O)NC=2C=CC=C3C=CC=CC23,CSc1ncc(Cl)c(C(=O)Nc2cccc3ccccc23)n1,shipment_SMILES,,,,,
CVD-0017894,COc1ccccc1C1=NN(C(C1)c1cccc(Cl)c1)C(=O)CCC(O)=O,1,UNK-UNK-2ede4078-58,COC=1C=CC=CC1C2=NN(C(C2)C=3C=CC=C(Cl)C3)C(=O)CCC(=O)O,COc1ccccc1C1=NN(C(=O)CCC(=O)O)C(c2cccc(Cl)c2)C1,shipment_SMILES,,,,,
CVD-0017893,Cn1nnc2cc(ccc12)C(=O)N(CC(F)F)c1ccc(F)cc1,1,UNK-UNK-2ede4078-57,CN1N=NC=2C=C(C=CC12)C(=O)N(CC(F)F)C=3C=CC(F)=CC3,Cn1nnc2cc(C(=O)N(CC(F)F)c3ccc(F)cc3)ccc21,shipment_SMILES,,,,,
CVD-0017892,O=C(Nc1cccc2cnccc12)C1CCCc2[nH]ncc12,1,UNK-UNK-2ede4078-56,O=C(NC=1C=CC=C2C=NC=CC12)C3CCCC=4NN=CC34,O=C(Nc1cccc2cnccc12)C1CCCc2[nH]ncc21,shipment_SMILES,,,,,
CVD-0017891,CCN(C(=O)c1ccc2n(CC)nnc2c1)c1cccc2ccccc12,1,UNK-UNK-2ede4078-55,CCN(C(=O)C=1C=CC=2N(CC)N=NC2C1)C=3C=CC=C4C=CC=CC34,CCN(C(=O)c1ccc2c(c1)nnn2CC)c1cccc2ccccc12,shipment_SMILES,,,,,
CVD-0017890,Fc1ccc(cc1)N(Cc1ccccn1)C(=O)c1csc(n1)-c1ccco1,1,UNK-UNK-2ede4078-54,FC=1C=CC(=CC1)N(CC=2C=CC=CN2)C(=O)C3=CSC(=N3)C4=CC=CO4,O=C(c1csc(-c2ccco2)n1)N(Cc1ccccn1)c1ccc(F)cc1,shipment_SMILES,,,,,
CVD-0017889,CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1nccc2ccccc12,1,UNK-UNK-2ede4078-53,CC(=O)C=1C=CC(=CC1)N2CCN(CC2)C(=O)C=3N=CC=C4C=CC=CC34,CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1,shipment_SMILES,,,,,
CVD-0017888,CC1CC(C(N)=O)c2ccccc2N1Cc1cc(F)cc2cccnc12,1,UNK-UNK-2ede4078-52,CC1CC(C(=O)N)C=2C=CC=CC2N1CC=3C=C(F)C=C4C=CC=NC34,CC1CC(C(N)=O)c2ccccc2N1Cc1cc(F)cc2cccnc12,shipment_SMILES,,,,,
CVD-0017887,[O-][N+](=O)c1cccc(CC(=O)Nc2cccc3cnccc23)c1,1,UNK-UNK-2ede4078-51,[O-][N+](=O)C=1C=CC=C(CC(=O)NC=2C=CC=C3C=NC=CC23)C1,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc2cnccc12,shipment_SMILES,,,,,
CVD-0017886,O=C(Nc1cccc2cnccc12)C1COc2ccccc12,1,UNK-UNK-2ede4078-50,O=C(NC=1C=CC=C2C=NC=CC12)C3COC=4C=CC=CC34,O=C(Nc1cccc2cnccc12)C1COc2ccccc21,shipment_SMILES,,,,,
CVD-0017885,O=C(Cn1ncn2nccc2c1=O)N(Cc1ccco1)c1ccccc1,1,UNK-UNK-2ede4078-49,O=C(CN1N=CN2N=CC=C2C1=O)N(CC3=CC=CO3)C=4C=CC=CC4,O=C(Cn1ncn2nccc2c1=O)N(Cc1ccco1)c1ccccc1,shipment_SMILES,,,,,
CVD-0017884,CC(C)(NC(=O)c1nc(n2ccccc12)S(C)(=O)=O)c1ccc(Cl)c(Cl)c1,1,UNK-UNK-2ede4078-48,CC(C)(NC(=O)C=1N=C(N2C=CC=CC12)S(=O)(=O)C)C=3C=CC(Cl)=C(Cl)C3,CC(C)(NC(=O)c1nc(S(C)(=O)=O)n2ccccc12)c1ccc(Cl)c(Cl)c1,shipment_SMILES,,,,,
CVD-0017883,COc1cc(Cl)c(NC(=O)[C@@H]2C[C@]22CCOc3ccccc23)cc1C,1,UNK-UNK-2ede4078-47,COC=1C=C(Cl)C(NC(=O)[C@@H]2C[C@@]32CCOC=4C=CC=CC43)=CC1C,COc1cc(Cl)c(NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)cc1C,shipment_SMILES,,,,,
CVD-0017882,Clc1ccc(CN2C(=O)NC3(CCOc4ccccc34)C2=O)c2ncccc12,1,UNK-UNK-2ede4078-46,ClC=1C=CC(CN2C(=O)NC3(CCOC=4C=CC=CC43)C2=O)=C5N=CC=CC15,O=C1NC2(CCOc3ccccc32)C(=O)N1Cc1ccc(Cl)c2cccnc12,shipment_SMILES,,,,,
CVD-0017881,Cc1cccc(c1)N1CCN(CC1)C(=O)c1nn(C)c(=O)c2ccccc12,1,UNK-UNK-2ede4078-45,CC=1C=CC=C(C1)N2CCN(CC2)C(=O)C3=NN(C)C(=O)C=4C=CC=CC34,Cc1cccc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)c1,shipment_SMILES,,,,,
CVD-0017880,O=C(Cc1nc2ncccn2n1)N(Cc1ccsc1)c1ccccc1,1,UNK-UNK-2ede4078-44,O=C(CC=1N=C2N=CC=CN2N1)N(CC=3C=CSC3)C=4C=CC=CC4,O=C(Cc1nc2ncccn2n1)N(Cc1ccsc1)c1ccccc1,shipment_SMILES,,,,,
CVD-0017879,O=C(N1CCN(CC1)c1cc(ccn1)C#N)c1nccc2ccccc12,1,UNK-UNK-2ede4078-43,O=C(N1CCN(CC1)C=2C=C(C#N)C=CN2)C=3N=CC=C4C=CC=CC34,N#Cc1ccnc(N2CCN(C(=O)c3nccc4ccccc34)CC2)c1,shipment_SMILES,,,,,
CVD-0017878,Cc1cccc(c1)N1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O,1,UNK-UNK-2ede4078-42,CC=1C=CC=C(C1)N2CCN(CC2)C(=O)C3=CC=4CCCC4NC3=O,Cc1cccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCC4)CC2)c1,shipment_SMILES,,,,,
CVD-0017877,Cc1nn(CC(O)c2cc(Cl)ccc2Cl)c(=O)c2ccccc12,1,UNK-UNK-2ede4078-41,CC1=NN(CC(O)C=2C=C(Cl)C=CC2Cl)C(=O)C=3C=CC=CC13,Cc1nn(CC(O)c2cc(Cl)ccc2Cl)c(=O)c2ccccc12,shipment_SMILES,,,,,
CVD-0017876,Cc1cccc2[C@@H](CCOc12)NS(=O)(=O)c1cccc2cnccc12,1,UNK-UNK-2ede4078-40,CC=1C=CC=C2[C@@H](CCOC12)NS(=O)(=O)C=3C=CC=C4C=NC=CC34,Cc1cccc2c1OCC[C@H]2NS(=O)(=O)c1cccc2cnccc12,shipment_SMILES,,,,,
CVD-0017875,Clc1cccc(Cn2nccc2NC(=O)C2CC(=O)Nc3ccccc23)c1Cl,1,UNK-UNK-2ede4078-39,ClC=1C=CC=C(CN2N=CC=C2NC(=O)C3CC(=O)NC=4C=CC=CC34)C1Cl,O=C1CC(C(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)c2ccccc2N1,shipment_SMILES,,,,,
CVD-0017874,C(Nc1cccc2cnccc12)C1=Cc2ccccc2OC1,1,UNK-UNK-2ede4078-38,C(NC=1C=CC=C2C=NC=CC12)C3=CC=4C=CC=CC4OC3,C1=C(CNc2cccc3cnccc23)COc2ccccc21,shipment_SMILES,,,,,
CVD-0017873,CC(Oc1cc(C)ccc1Cl)C(=O)Nc1cnc2ccccc2c1,1,UNK-UNK-2ede4078-37,CC(OC=1C=C(C)C=CC1Cl)C(=O)NC=2C=NC=3C=CC=CC3C2,Cc1ccc(Cl)c(OC(C)C(=O)Nc2cnc3ccccc3c2)c1,shipment_SMILES,,,,,
CVD-0017872,O=C(Cn1nc(C#N)c2ccccc12)N(Cc1ccco1)c1ccccc1,1,UNK-UNK-2ede4078-36,O=C(CN1N=C(C#N)C=2C=CC=CC12)N(CC3=CC=CO3)C=4C=CC=CC4,N#Cc1nn(CC(=O)N(Cc2ccco2)c2ccccc2)c2ccccc12,shipment_SMILES,,,,,
CVD-0017871,Clc1cccc(c1)C1CCCN1C(=O)Nc1cccc2cnccc12,1,UNK-UNK-2ede4078-35,ClC=1C=CC=C(C1)C2CCCN2C(=O)NC=3C=CC=C4C=NC=CC34,O=C(Nc1cccc2cnccc12)N1CCCC1c1cccc(Cl)c1,shipment_SMILES,,,,,
CVD-0017870,COc1cc(cc(OC)c1C)C(=O)Nc1cncc2ccccc12,1,UNK-UNK-2ede4078-34,COC=1C=C(C=C(OC)C1C)C(=O)NC=2C=NC=C3C=CC=CC23,COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C,shipment_SMILES,,,,,
CVD-0017869,OC1(Cc2n[nH]c(=O)c3ccccc23)C(=O)Nc2ccc(Cl)cc12,1,UNK-UNK-2ede4078-33,OC1(CC2=NNC(=O)C=3C=CC=CC23)C(=O)NC=4C=CC(Cl)=CC41,O=C1Nc2ccc(Cl)cc2C1(O)Cc1n[nH]c(=O)c2ccccc12,shipment_SMILES,,,,,
CVD-0017868,O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1,1,UNK-UNK-2ede4078-32,O=C(NC=1C=CC=C2C=NC=CC12)C3CC3C=4C=CC=CC4,O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1,shipment_SMILES,,,,,
CVD-0017867,Clc1ccccc1COC(=O)c1n[nH]c(=O)c2ccccc12,1,UNK-UNK-2ede4078-31,ClC=1C=CC=CC1COC(=O)C2=NNC(=O)C=3C=CC=CC23,O=C(OCc1ccccc1Cl)c1n[nH]c(=O)c2ccccc12,shipment_SMILES,,,,,
CVD-0017866,Clc1cnc(nc1C(=O)Nc1cccc2cnccc12)N1CCCC1,1,UNK-UNK-2ede4078-30,ClC=1C=NC(=NC1C(=O)NC=2C=CC=C3C=NC=CC23)N4CCCC4,O=C(Nc1cccc2cnccc12)c1nc(N2CCCC2)ncc1Cl,shipment_SMILES,,,,,
CVD-0017865,COc1ccc2nc(sc2c1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc12,1,UNK-UNK-2ede4078-29,COC=1C=CC=2N=C(SC2C1)N(CC=3C=CC=CC3)C(=O)CN4N=NC=5C=CC=CC45,COc1ccc2nc(N(Cc3ccccc3)C(=O)Cn3nnc4ccccc43)sc2c1,shipment_SMILES,,,,,
CVD-0017864,Clc1cccc(OCCNC(=O)c2n[nH]c(=O)c3ccccc23)c1,1,UNK-UNK-2ede4078-28,ClC=1C=CC=C(OCCNC(=O)C2=NNC(=O)C=3C=CC=CC23)C1,O=C(NCCOc1cccc(Cl)c1)c1n[nH]c(=O)c2ccccc12,shipment_SMILES,,,,,
CVD-0017863,CCN1CCN(CC1)c1ccccc1NC(=O)C1COc2ccc(Cl)cc2C1,1,UNK-UNK-2ede4078-27,CCN1CCN(CC1)C=2C=CC=CC2NC(=O)C3COC=4C=CC(Cl)=CC4C3,CCN1CCN(c2ccccc2NC(=O)C2COc3ccc(Cl)cc3C2)CC1,shipment_SMILES,,,,,
CVD-0017862,Clc1ccc2OCC(Cc2c1)C(=O)Nc1cccc2cccnc12,1,UNK-UNK-2ede4078-26,ClC=1C=CC=2OCC(CC2C1)C(=O)NC=3C=CC=C4C=CC=NC34,O=C(Nc1cccc2cccnc12)C1COc2ccc(Cl)cc2C1,shipment_SMILES,,,,,
CVD-0017861,FC(F)(F)c1cccc(c1)N1CCN(CC1)C(=O)c1cccc2cccnc12,1,UNK-UNK-2ede4078-24,FC(F)(F)C=1C=CC=C(C1)N2CCN(CC2)C(=O)C=3C=CC=C4C=CC=NC34,O=C(c1cccc2cccnc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1,shipment_SMILES,,,,,
CVD-0017860,Fc1cc(Cl)ccc1C(=O)Nc1cccc2cnccc12,1,UNK-UNK-2ede4078-23,FC=1C=C(Cl)C=CC1C(=O)NC=2C=CC=C3C=NC=CC23,O=C(Nc1cccc2cnccc12)c1ccc(Cl)cc1F,shipment_SMILES,,,,,
CVD-0017859,COc1ccc(CC(=O)Nc2cccc3cnccc23)c(OC)c1,1,UNK-UNK-2ede4078-22,COC=1C=CC(CC(=O)NC=2C=CC=C3C=NC=CC23)=C(OC)C1,COc1ccc(CC(=O)Nc2cccc3cnccc23)c(OC)c1,shipment_SMILES,,,,,
CVD-0017858,Clc1ccc(N2CCCCC2)c(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1,1,UNK-UNK-2ede4078-21,ClC=1C=CC(N2CCCCC2)=C(NC(=O)CC3=NNC(=O)C=4C=CC=CC34)C1,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cc(Cl)ccc1N1CCCCC1,shipment_SMILES,,,,,
CVD-0017857,O=C(COc1ccc2CCCc2c1)Nc1cccc2ccccc12,1,UNK-UNK-2ede4078-20,O=C(COC=1C=CC=2CCCC2C1)NC=3C=CC=C4C=CC=CC34,O=C(COc1ccc2c(c1)CCC2)Nc1cccc2ccccc12,shipment_SMILES,,,,,
CVD-0017856,Cc1cc(ccc1Cl)N(CCC#N)C(=O)Cn1nnc2ccccc2c1=O,1,UNK-UNK-2ede4078-19,CC=1C=C(C=CC1Cl)N(CCC#N)C(=O)CN2N=NC=3C=CC=CC3C2=O,Cc1cc(N(CCC#N)C(=O)Cn2nnc3ccccc3c2=O)ccc1Cl,shipment_SMILES,,,,,
CVD-0017855,O=C(Cn1nnc2ccccc12)N1C(CSc2ccccc12)c1ccccc1,1,UNK-UNK-2ede4078-18,O=C(CN1N=NC=2C=CC=CC12)N3C(CSC=4C=CC=CC34)C=5C=CC=CC5,O=C(Cn1nnc2ccccc21)N1c2ccccc2SCC1c1ccccc1,shipment_SMILES,,,,,
CVD-0017854,C\C(=N\Nc1nncc2ccccc12)c1ccc(cc1)C#N,1,UNK-UNK-2ede4078-17,CC(=NNC=1N=NC=C2C=CC=CC12)C=3C=CC(C#N)=CC3,CC(=NNc1nncc2ccccc12)c1ccc(C#N)cc1,shipment_SMILES,,,,,
CVD-0017853,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc2cccnc12,1,UNK-UNK-2ede4078-16,CC(OC=1C=CC(Cl)=CC1Cl)C(=O)NC=2C=CC=C3C=CC=NC23,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc2cccnc12,shipment_SMILES,,,,,
CVD-0017852,Cc1cccc(c1)N1CCN(CC1)C(=O)c1cc2ccc(F)cc2nc1C,1,UNK-UNK-2ede4078-15,CC=1C=CC=C(C1)N2CCN(CC2)C(=O)C=3C=C4C=CC(F)=CC4=NC3C,Cc1cccc(N2CCN(C(=O)c3cc4ccc(F)cc4nc3C)CC2)c1,shipment_SMILES,,,,,
CVD-0017851,O=C(Cn1nnn(-c2ccccc2)c1=O)N(Cc1ccccc1)c1ccccc1,1,UNK-UNK-2ede4078-14,O=C(CN1N=NN(C=2C=CC=CC2)C1=O)N(CC=3C=CC=CC3)C=4C=CC=CC4,O=C(Cn1nnn(-c2ccccc2)c1=O)N(Cc1ccccc1)c1ccccc1,shipment_SMILES,,,,,
CVD-0017850,CC(C)c1ccc(C)cc1OCC(=O)Nc1cccc2cnccc12,1,UNK-UNK-2ede4078-13,CC(C)C=1C=CC(C)=CC1OCC(=O)NC=2C=CC=C3C=NC=CC23,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3cnccc23)c1,shipment_SMILES,,,,,
CVD-0017849,[O-][N+](=O)c1ccc(N2CCN(CC2)c2ccccc2)c2ccncc12,1,UNK-UNK-2ede4078-12,[O-][N+](=O)C=1C=CC(N2CCN(CC2)C=3C=CC=CC3)=C4C=CN=CC14,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)c2ccncc12,shipment_SMILES,,,,,
CVD-0017848,CC(=O)c1ccc(cc1)N1CCN(Cc2c(O)ccc3ccncc23)CC1,1,UNK-UNK-2ede4078-11,CC(=O)C=1C=CC(=CC1)N2CCN(CC=3C(O)=CC=C4C=CN=CC34)CC2,CC(=O)c1ccc(N2CCN(Cc3c(O)ccc4ccncc34)CC2)cc1,shipment_SMILES,,,,,
CVD-0017847,Clc1cc(Cl)cc(NC(=O)C(OC(=O)c2n[nH]c(=O)c3ccccc23)c2ccccc2)c1,1,UNK-UNK-2ede4078-10,ClC=1C=C(Cl)C=C(NC(=O)C(OC(=O)C2=NNC(=O)C=3C=CC=CC23)C=4C=CC=CC4)C1,O=C(OC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1n[nH]c(=O)c2ccccc12,shipment_SMILES,,,,,
CVD-0017846,Cc1ccc(\C=N\Nc2nncc3ccccc23)c(C)c1,1,UNK-UNK-2ede4078-9,CC=1C=CC(C=NNC=2N=NC=C3C=CC=CC23)=C(C)C1,Cc1ccc(C=NNc2nncc3ccccc23)c(C)c1,shipment_SMILES,,,,,
CVD-0017845,O=C(Cn1nnc2ccccc12)N(C\C=C\c1ccccc1)c1ccc2OCCOc2c1,1,UNK-UNK-2ede4078-8,O=C(CN1N=NC=2C=CC=CC12)N(CC=CC=3C=CC=CC3)C=4C=CC=5OCCOC5C4,O=C(Cn1nnc2ccccc21)N(CC=Cc1ccccc1)c1ccc2c(c1)OCCO2,shipment_SMILES,,,,,
CVD-0017844,Cc1cccc(c1)N(Cc1ccccc1)C(=O)Cn1ncc(=O)c2ccccc12,1,UNK-UNK-2ede4078-7,CC=1C=CC=C(C1)N(CC=2C=CC=CC2)C(=O)CN3N=CC(=O)C=4C=CC=CC34,Cc1cccc(N(Cc2ccccc2)C(=O)Cn2ncc(=O)c3ccccc32)c1,shipment_SMILES,,,,,
CVD-0017843,Fc1c(F)c(F)c(NC(=O)Cc2cccc3ccccc23)c(F)c1F,1,UNK-UNK-2ede4078-6,FC=1C(F)=C(F)C(NC(=O)CC=2C=CC=C3C=CC=CC23)=C(F)C1F,O=C(Cc1cccc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F,shipment_SMILES,,,,,
CVD-0017842,Fc1ccc2OCC(Cc2c1)C(=O)Nc1ccnc2ccncc12,1,UNK-UNK-2ede4078-5,FC=1C=CC=2OCC(CC2C1)C(=O)NC=3C=CN=C4C=CN=CC34,O=C(Nc1ccnc2ccncc12)C1COc2ccc(F)cc2C1,shipment_SMILES,,,,,
CVD-0017841,CC(Oc1nncc2ccccc12)C(=O)Nc1ccc(Cl)cc1Cl,1,UNK-UNK-2ede4078-4,CC(OC=1N=NC=C2C=CC=CC12)C(=O)NC=3C=CC(Cl)=CC3Cl,CC(Oc1nncc2ccccc12)C(=O)Nc1ccc(Cl)cc1Cl,shipment_SMILES,,,,,
CVD-0017840,O=C1NC2(CCOc3ccccc23)C(=O)N1Cc1nc2ccccc2c2ccccc12,1,UNK-UNK-2ede4078-3,O=C1NC2(CCOC=3C=CC=CC32)C(=O)N1CC=4N=C5C=CC=CC5=C6C=CC=CC46,O=C1NC2(CCOc3ccccc32)C(=O)N1Cc1nc2ccccc2c2ccccc12,shipment_SMILES,,,,,
CVD-0017839,Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2ccc(cc2)C(C)(C)C)n1Cc1ccco1,1,UNK-UNK-2ede4078-2,CN1C=CC=C1C(=O)NC(=O)CSC2=NN=C(C=3C=CC(=CC3)C(C)(C)C)N2CC4=CC=CO4,Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1,shipment_SMILES,,,,,
CVD-0017838,CC(NC(=O)c1n[nH]c(=O)c2ccccc12)c1cc(F)c(Cl)cc1Cl,1,UNK-UNK-2ede4078-1,CC(NC(=O)C1=NNC(=O)C=2C=CC=CC12)C=3C=C(F)C(Cl)=CC3Cl,CC(NC(=O)c1n[nH]c(=O)c2ccccc12)c1cc(F)c(Cl)cc1Cl,shipment_SMILES,,,,,
CVD-0017837,Fc1ccc2cncc(N3CCC4(COc5ccc(Cl)cc45)C3=O)c2c1,1,MAT-POS-8293a91a-8,FC=1C=CC=2C=NC=C(N3CCC4(COC=5C=CC(Cl)=CC54)C3=O)C2C1,O=C1N(c2cncc3ccc(F)cc23)CCC12COc1ccc(Cl)cc12,shipment_SMILES,,,,,
CVD-0017836,Clc1cccc(c1)C(NC(=O)[C@H]1CC[C@H](O1)C(=O)N1CCCC1)C(=O)Nc1cncc2ccccc12,1,MAT-POS-8293a91a-7,"ClC=1C=CC=C(C1)C(NC(=O)[C@H]2CC[C@H](O2)C(=O)N3CCCC3)C(=O)NC=4C=NC=C5C=CC=CC45 |o1:11,14,r|","O=C(Nc1cncc2ccccc12)C(NC(=O)[C@H]1CC[C@@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1 |o1:17,20|",shipment_SMILES,19.4,19.4,,1,4.7
CVD-0017835,Clc1cccc(c1)C(NC(=O)[C@@H]1CC[C@H](O1)C(=O)N1CCCC1)C(=O)Nc1cncc2ccccc12,1,MAT-POS-8293a91a-6,"ClC=1C=CC=C(C1)C(NC(=O)[C@@H]2CC[C@H](O2)C(=O)N3CCCC3)C(=O)NC=4C=NC=C5C=CC=CC45 |o1:11,14,r|","O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CC[C@@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1 |o1:17,20|",shipment_SMILES,4.48,4.48,,1,5.3
CVD-0017834,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-8293a91a-5,"CNC(=O)CN1C[C@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 |o1:7,r|",CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1 |o1:14|,shipment_SMILES,0.179,0.112,0.0466,4,7.0
CVD-0017834,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-8293a91a-5,"CNC(=O)CN1C[C@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 |o1:7,r|",CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1 |o1:14|,shipment_SMILES,0.0913,0.112,0.0466,4,7.0
CVD-0017834,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-8293a91a-5,"CNC(=O)CN1C[C@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 |o1:7,r|",CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1 |o1:14|,shipment_SMILES,0.104,0.112,0.0466,4,7.0
CVD-0017834,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-8293a91a-5,"CNC(=O)CN1C[C@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 |o1:7,r|",CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1 |o1:14|,shipment_SMILES,0.0727,0.112,0.0466,4,7.0
CVD-0017833,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-8293a91a-4,"CNC(=O)CN1C[C@@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 |o1:7,r|",CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1 |o1:14|,shipment_SMILES,10.6,10.6,,1,5.0
CVD-0017832,FC(F)(F)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc34)c2c1,1,MAT-POS-8293a91a-3,FC(F)(F)C=1C=CC=2C=NC=C(NC(=O)C3CCOC=4C=CC(Cl)=CC34)C2C1,O=C(Nc1cncc2ccc(C(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017831,Clc1cccc(c1)C(NC(=O)[C@H]1CC[C@@H](O1)C(=O)N1CCCC1)C(=O)Nc1cncc2ccccc12,1,MAT-POS-8293a91a-2,"ClC=1C=CC=C(C1)C(NC(=O)[C@H]2CC[C@@H](O2)C(=O)N3CCCC3)C(=O)NC=4C=NC=C5C=CC=CC45 |o1:11,14,r|","O=C(Nc1cncc2ccccc12)C(NC(=O)[C@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1 |o1:17,20|",shipment_SMILES,2.38,2.38,,1,5.6
CVD-0017830,Cc1cc(O)ncc1NC(=O)C1CCOc2ccc(Cl)cc12,1,MAT-POS-8293a91a-1,CC=1C=C(O)N=CC1NC(=O)C2CCOC=3C=CC(Cl)=CC23,Cc1cc(O)ncc1NC(=O)C1CCOc2ccc(Cl)cc21,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017825,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(cc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O,1,EDJ-MED-ce467fd5-1,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC(=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,,0.33,,1,6.5
CVD-0017818,Fc1cc(F)c2C(=O)NCC(C(=O)Nc3cncc4ccccc34)c2c1,1,ALP-POS-f1807566-1,FC=1C=C(F)C=2C(=O)NCC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1,O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21,shipment_SMILES,,1.73,,1,5.8
CVD-0017809,COc1ccc(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)cc1OCC(N)=O,1,MAT-POS-a3f7f96a-9,Cl.COC=1C=CC(CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)=CC1OCC(=O)N,COc1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OCC(N)=O.Cl,shipment_SMILES,11.5,11.5,,1,4.9
CVD-0017808,Clc1ccc2OCCC(CNCc3cnc4OCC(=O)Nc4c3)(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-a3f7f96a-8,Cl.ClC=1C=CC=2OCCC(CNCC=3C=NC=4OCC(=O)NC4C3)(C(=O)NC=5C=NC=C6C=CC=CC56)C2C1,Cl.O=C1COc2ncc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2N1,shipment_SMILES,9.47,9.47,,1,5.0
CVD-0017807,Clc1ccc2OCCC(CNCc3cnn(c3)C3CCS(=O)(=O)C3)(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-a3f7f96a-7,Cl.ClC=1C=CC=2OCCC(CNCC=3C=NN(C3)C4CCS(=O)(=O)C4)(C(=O)NC=5C=NC=C6C=CC=CC56)C2C1,Cl.O=C(Nc1cncc2ccccc12)C1(CNCc2cnn(C3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21,shipment_SMILES,11.7,11.7,,1,4.9
CVD-0017806,CC1(CCS(=O)(=O)C1)n1cc(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)cn1,1,MAT-POS-a3f7f96a-6,Cl.CC1(CCS(=O)(=O)C1)N2C=C(CNCC3(CCOC=4C=CC(Cl)=CC43)C(=O)NC=5C=NC=C6C=CC=CC56)C=N2,CC1(n2cc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)CCS(=O)(=O)C1.Cl,shipment_SMILES,24.4,24.4,,1,4.6
CVD-0017805,COC(=O)c1cc(\C=c2/sc(=C(C#N)C#N)n(-c3cccc(c3)C(F)(F)F)c2=O)oc1C,1,MAT-POS-a3f7f96a-5,COC(=O)C=1C=C(C=C2SC(=C(C#N)C#N)N(C=3C=CC=C(C3)C(F)(F)F)C2=O)OC1C,COC(=O)c1cc(C=c2sc(=C(C#N)C#N)n(-c3cccc(C(F)(F)F)c3)c2=O)oc1C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017804,CC(C(=O)NS(=O)(=O)c1cnn(c1)-c1cccc(c1)C(F)(F)F)n1cnc(n1)C#N,1,MAT-POS-a3f7f96a-4,CC(C(=O)NS(=O)(=O)C=1C=NN(C1)C=2C=CC=C(C2)C(F)(F)F)N3C=NC(C#N)=N3,CC(C(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1)n1cnc(C#N)n1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017803,COC(=O)c1cc(\C=c2/s\c(=C(\C#N)C(=O)NC(C)C)n(-c3ccc(OC)c(F)c3)c2=O)oc1C,1,MAT-POS-a3f7f96a-3,COC(=O)C=1C=C(C=C2SC(=C(C#N)C(=O)NC(C)C)N(C=3C=CC(OC)=C(F)C3)C2=O)OC1C,COC(=O)c1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(-c3ccc(OC)c(F)c3)c2=O)oc1C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017802,Cc1ccnc(O)c1NC(=O)C1CCOc2ccc(Cl)cc12,1,MAT-POS-a3f7f96a-2,CC=1C=CN=C(O)C1NC(=O)C2CCOC=3C=CC(Cl)=CC23,Cc1ccnc(O)c1NC(=O)C1CCOc2ccc(Cl)cc21,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0017801,Clc1ccc2c(c1)C1CCC2(O1)C(=O)Nc1cncc2ccccc12,1,MAT-POS-a3f7f96a-1,ClC=1C=CC2=C(C1)C3CCC2(O3)C(=O)NC=4C=NC=C5C=CC=CC45,O=C(Nc1cncc2ccccc12)C12CCC(O1)c1cc(Cl)ccc12,shipment_SMILES,2.39,2.39,,1,5.6
CVD-0017765,ClCC(=O)N1CCN([C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccsc1,1,DAN-MCD-9cdc9f7f-1,ClCC(=O)N1CCN([C@@H](C1)C(=O)NC(C=2C=CC=CC2)C=3C=CC=CC3)S(=O)(=O)C=4C=CSC4,O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,0.635,0.635,,1,6.2
CVD-0017764,ClCC(=O)N1CCN([C@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccsc1,1,DAN-MCD-f396e45b-1,ClCC(=O)N1CCN([C@H](C1)C(=O)NC(C=2C=CC=CC2)C=3C=CC=CC3)S(=O)(=O)C=4C=CSC4,O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,0.832,0.832,,1,6.1
CVD-0017763,ClCC(=O)N1CCN([C@@H](C1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccsc1,1,DAN-MCD-7eba3d41-1,ClCC(=O)N1CCN([C@H](C1)C(=O)NC2CCCCC2)S(=O)(=O)C=3C=CSC3,O=C(NC1CCCCC1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,1.14,1.14,,1,5.9
CVD-0017762,ClCC(=O)N1CCN([C@H](C1)C(=O)Nc1ccccc1)S(=O)(=O)c1ccsc1,1,DAN-MCD-e5161b06-1,ClCC(=O)N1CCN([C@H](C1)C(=O)NC=2C=CC=CC2)S(=O)(=O)C=3C=CSC3,O=C(Nc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,0.386,0.386,,1,6.4
CVD-0017761,ClCC(=O)N1CCN([C@@H](C1)C(=O)Nc1ccccc1)S(=O)(=O)c1ccsc1,1,DAN-MCD-68a9aade-1,ClCC(=O)N1CCN([C@@H](C1)C(=O)NC=2C=CC=CC2)S(=O)(=O)C=3C=CSC3,O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,,0.716,,1,6.1
CVD-0017760,ClCC(=O)N1CCN([C@@H](C1)C(=O)NCc1ccccc1)S(=O)(=O)c1ccsc1,1,DAN-MCD-b3a5626f-1,ClCC(=O)N1CCN([C@@H](C1)C(=O)NCC=2C=CC=CC2)S(=O)(=O)C=3C=CSC3,O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,0.501,0.501,,1,6.3
CVD-0017758,ClCC(=O)N1CCN([C@H](C1)C(=O)Nc1ccccn1)S(=O)(=O)c1ccsc1,1,DAN-MCD-0fb4364c-1,ClCC(=O)N1CCN([C@H](C1)C(=O)NC=2C=CC=CN2)S(=O)(=O)C=3C=CSC3,O=C(Nc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,4.77,4.77,,1,5.3
CVD-0017757,ClCC(=O)N1CCN([C@H](C1)C(=O)NCc1ccccc1)S(=O)(=O)c1ccsc1,1,DAN-MCD-9b81d1fa-1,ClCC(=O)N1CCN([C@H](C1)C(=O)NCC=2C=CC=CC2)S(=O)(=O)C=3C=CSC3,O=C(NCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,0.621,0.621,,1,6.2
CVD-0017756,ClCC(=O)N1CCN([C@H](C1)C(=O)NCc1ccccn1)S(=O)(=O)c1ccsc1,1,DAN-MCD-52f1549c-1,ClCC(=O)N1CCN([C@H](C1)C(=O)NCC=2C=CC=CN2)S(=O)(=O)C=3C=CSC3,O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,0.307,0.307,,1,6.5
CVD-0017755,ClCC(=O)N1CCN([C@@H](C1)C(=O)NCc1ccccn1)S(=O)(=O)c1ccsc1,1,DAN-MCD-8aee1169-1,ClCC(=O)N1CCN([C@@H](C1)C(=O)NCC=2C=CC=CN2)S(=O)(=O)C=3C=CSC3,O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,0.542,0.542,,1,6.3
CVD-0017754,ClCC(=O)N1CCN([C@@H](C1)C(=O)NCCc1ccccc1)S(=O)(=O)c1ccsc1,1,DAN-MCD-9950a804-1,ClCC(=O)N1CCN([C@@H](C1)C(=O)NCCC=2C=CC=CC2)S(=O)(=O)C=3C=CSC3,O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,1.28,1.28,,1,5.9
CVD-0017753,ClCC(=O)N1CCN([C@H](C1)C(=O)NCCc1ccccc1)S(=O)(=O)c1ccsc1,1,DAN-MCD-1a622181-1,ClCC(=O)N1CCN([C@H](C1)C(=O)NCCC=2C=CC=CC2)S(=O)(=O)C=3C=CSC3,O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,shipment_SMILES,2.43,2.43,,1,5.6
CVD-0017752,Cc1ccc(cc1)S(=O)(=O)N1CCN(C[C@H]1C(=O)NC1CCCCC1)C(=O)CCl,1,DAN-MCD-881986d8-1,CC=1C=CC(=CC1)S(=O)(=O)N2CCN(C[C@H]2C(=O)NC3CCCCC3)C(=O)CCl,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1,shipment_SMILES,4.48,4.48,,1,5.3
CVD-0017751,Cc1ccc(cc1)S(=O)(=O)N1CCN(C[C@H]1C(=O)NCCc1ccccc1)C(=O)CCl,1,DAN-MCD-34fd4f29-1,CC=1C=CC(=CC1)S(=O)(=O)N2CCN(C[C@H]2C(=O)NCCC=3C=CC=CC3)C(=O)CCl,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCCc2ccccc2)cc1,shipment_SMILES,11.8,11.8,,1,4.9
CVD-0017750,Cc1ccc(cc1)S(=O)(=O)N1CCN(C[C@H]1C(=O)NCc1ccccc1)C(=O)CCl,1,DAN-MCD-1c3944e2-1,CC=1C=CC(=CC1)S(=O)(=O)N2CCN(C[C@H]2C(=O)NCC=3C=CC=CC3)C(=O)CCl,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCc2ccccc2)cc1,shipment_SMILES,3.65,3.65,,1,5.4
CVD-0017746,Clc1cc2nccc(C(=O)Nc3cncc4ccccc34)c2cc1Cl,1,MAT-POS-d8472c4f-4,ClC=1C=C2N=CC=C(C(=O)NC=3C=NC=C4C=CC=CC34)C2=CC1Cl,O=C(Nc1cncc2ccccc12)c1ccnc2cc(Cl)c(Cl)cc12,shipment_SMILES,28.1,28.1,,1,4.6
CVD-0017745,COC(=O)[C@H]1CC[C@@H](CNC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1,1,MAT-POS-d8472c4f-2,COC(=O)[C@H]1CC[C@@H](CNC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=CC=C(Cl)C4)O1,COC(=O)[C@H]1CC[C@@H](CNC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1,shipment_SMILES,1.72,1.72,,1,5.8
CVD-0017744,OC1(CCN(C1=O)c1cncc2ccccc12)c1cccc(Cl)c1,1,MAT-POS-d8472c4f-1,OC1(CCN(C1=O)C=2C=NC=C3C=CC=CC23)C=4C=CC=C(Cl)C4,O=C1N(c2cncc3ccccc23)CCC1(O)c1cccc(Cl)c1,shipment_SMILES,2.12,2.12,,1,5.7
CVD-0017700,Clc1cccc(c1)[C@H](NC(=O)[C@H]1CC[C@H](O1)C(=O)N1CCCC1)C(=O)Nc1cncc2ccccc12,1,PET-UNK-ac320b15-10,"ClC=1C=CC=C(C1)[C@H](NC(=O)[C@H]2CC[C@H](O2)C(=O)N3CCCC3)C(=O)NC=4C=NC=C5C=CC=CC45 |o1:7,o2:11,14,r|","O=C(Nc1cncc2ccccc12)[C@@H](NC(=O)[C@H]1CC[C@@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1 |o1:13,o2:17,20|",shipment_SMILES,6.16,6.39,0.325,2,5.2
CVD-0017700,Clc1cccc(c1)[C@H](NC(=O)[C@H]1CC[C@H](O1)C(=O)N1CCCC1)C(=O)Nc1cncc2ccccc12,1,PET-UNK-ac320b15-10,"ClC=1C=CC=C(C1)[C@H](NC(=O)[C@H]2CC[C@H](O2)C(=O)N3CCCC3)C(=O)NC=4C=NC=C5C=CC=CC45 |o1:7,o2:11,14,r|","O=C(Nc1cncc2ccccc12)[C@@H](NC(=O)[C@H]1CC[C@@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1 |o1:13,o2:17,20|",shipment_SMILES,6.62,6.39,0.325,2,5.2
CVD-0017699,Clc1cccc(c1)[C@@H](NC(=O)[C@H]1CC[C@H](O1)C(=O)N1CCCC1)C(=O)Nc1cncc2ccccc12,1,PET-UNK-ac320b15-9,"ClC=1C=CC=C(C1)[C@@H](NC(=O)[C@H]2CC[C@H](O2)C(=O)N3CCCC3)C(=O)NC=4C=NC=C5C=CC=CC45 |o1:7,o2:11,14,r|","O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@H]1CC[C@@H](C(=O)N2CCCC2)O1 |o1:3,o2:24,27|",shipment_SMILES,74.0,43.0,43.8,2,4.4
CVD-0017699,Clc1cccc(c1)[C@@H](NC(=O)[C@H]1CC[C@H](O1)C(=O)N1CCCC1)C(=O)Nc1cncc2ccccc12,1,PET-UNK-ac320b15-9,"ClC=1C=CC=C(C1)[C@@H](NC(=O)[C@H]2CC[C@H](O2)C(=O)N3CCCC3)C(=O)NC=4C=NC=C5C=CC=CC45 |o1:7,o2:11,14,r|","O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@H]1CC[C@@H](C(=O)N2CCCC2)O1 |o1:3,o2:24,27|",shipment_SMILES,12.0,43.0,43.8,2,4.4
CVD-0017690,CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)N1CC(F)CC1C#N,1,UNK-CYC-68f84b31-82,"CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)N2CC(F)CC2C#N |&1:8,14,r|","CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)N1CC(F)CC1C#N |&1:8,14|",shipment_SMILES,,,,,
CVD-0017689,CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NC(=O)c1cccc(c1)-n1ncc(C#N)c1N,1,UNK-CYC-68f84b31-71,"CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NC(=O)C=2C=CC=C(C2)N3N=CC(C#N)=C3N |&1:8,10,r|","CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NC(=O)c1cccc(-n2ncc(C#N)c2N)c1 |&1:8,10|",shipment_SMILES,,,,,
CVD-0017688,CC(C)NC(=O)COC(=O)C(=C/c1cc(C)n(c1C)-c1cccc(c1)C(F)(F)F)\C#N,1,UNK-CYC-68f84b31-49,CC(C)NC(=O)COC(=O)C(=CC=1C=C(C)N(C1C)C=2C=CC=C(C2)C(F)(F)F)C#N,Cc1cc(C=C(C#N)C(=O)OCC(=O)NC(C)C)c(C)n1-c1cccc(C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017687,Cc1cc(\C=C(\C#N)C(=O)OCc2nc(=O)[nH][nH]2)c(C)n1-c1cccc(c1)C(F)(F)F,1,UNK-CYC-68f84b31-37,CC1=CC(C=C(C#N)C(=O)OCC2=NC(=O)NN2)=C(C)N1C=3C=CC=C(C3)C(F)(F)F,Cc1cc(C=C(C#N)C(=O)OCc2nc(=O)[nH][nH]2)c(C)n1-c1cccc(C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017686,FC1CC(C#N)N(C1)C(=O)[C@@H]1CCO[C@H]1c1cnn(Cc2ccccc2)c1,1,UNK-CYC-68f84b31-21,"FC1CC(C#N)N(C1)C(=O)[C@@H]2CCO[C@H]2C=3C=NN(CC=4C=CC=CC4)C3 |&1:10,14,r|","N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1cnn(Cc2ccccc2)c1 |&1:10,14|",shipment_SMILES,,,,,
CVD-0017685,FC1CC(C#N)N(C1)C(=O)[C@@H]1CCO[C@H]1c1ccccc1,1,UNK-CYC-68f84b31-2,"FC1CC(C#N)N(C1)C(=O)[C@@H]2CCO[C@H]2C=3C=CC=CC3 |&1:10,14,r|","N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1ccccc1 |&1:10,14|",shipment_SMILES,,,,,
CVD-0017684,NC(=O)C1=CC=C(N(CCS(=O)(=O)C2=NC=C(C=C2)C#N)C1=O)C(F)(F)F,2,UNK-CYC-68f84b31-91,NC(=O)C1=CC=C(N(CCS(=O)(=O)C=2C=CC(C#N)=CN2)C1=O)C(F)(F)F,N#Cc1ccc(S(=O)(=O)CCn2c(C(F)(F)F)ccc(C(N)=O)c2=O)nc1,shipment_SMILES,,,,,
CVD-0017683,CC(C)C1=NC(C#N)=C(NNC(=O)C2=CC(=CC=C2)N2N=CC=C2C(F)(F)F)O1,2,UNK-CYC-68f84b31-90,CC(C)C1=NC(C#N)=C(NNC(=O)C=2C=CC=C(C2)N3N=CC=C3C(F)(F)F)O1,CC(C)c1nc(C#N)c(NNC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)o1,shipment_SMILES,,,,,
CVD-0017682,CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C1CCCO1,2,UNK-CYC-68f84b31-89,CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C2CCCO2,CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C1CCCO1,shipment_SMILES,,,,,
CVD-0017681,CC(N1C=CC=N1)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1=COC(=C1)C#N,2,UNK-CYC-68f84b31-88,CC(C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C2=COC(C#N)=C2)N3C=CC=N3,CC(C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1)n1cccn1,shipment_SMILES,,,,,
CVD-0017680,CCC(O)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1=COC(=C1)C#N,2,UNK-CYC-68f84b31-87,CCC(O)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C2=COC(C#N)=C2,CCC(O)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1,shipment_SMILES,,,,,
CVD-0017679,OC1CCCC1C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1=CC=C(N1)C#N,2,UNK-CYC-68f84b31-86,OC1CCCC1C(=O)NC[C@@H]2C[C@H](F)CN2C(=O)C3=CC=C(C#N)N3,N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)[nH]1,shipment_SMILES,,> 99.5,,1,< 4.0
CVD-0017678,OC1CCCC1C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1=COC(=C1)C#N,2,UNK-CYC-68f84b31-85,OC1CCCC1C(=O)NC[C@@H]2C[C@H](F)CN2C(=O)C3=COC(C#N)=C3,N#Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)co1,shipment_SMILES,,,,,
CVD-0017677,[O-][N+](=O)C1=CC(=CC=C1)N1C=CC(=N1)C(=O)NC(C#N)C1=C(C=CC=C1)C(F)(F)F,2,UNK-CYC-68f84b31-84,[O-][N+](=O)C=1C=CC=C(C1)N2C=CC(=N2)C(=O)NC(C#N)C=3C=CC=CC3C(F)(F)F,N#CC(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1ccccc1C(F)(F)F,shipment_SMILES,,,,,
CVD-0017676,CCOC(=O)CC(NC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F)C#N,2,UNK-CYC-68f84b31-83,CCOC(=O)CC(NC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F)C#N,CCOC(=O)CC(C#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017674,COC(=O)C[C@@H](C)NC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-81,COC(=O)C[C@@H](C)NC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F,COC(=O)C[C@@H](C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017673,CCOC(=O)C(CCC#N)NC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-80,CCOC(=O)C(CCC#N)NC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F,CCOC(=O)C(CCC#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017672,COC(=O)C(CC(F)(F)F)NC(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N,2,UNK-CYC-68f84b31-79,COC(=O)C(CC(F)(F)F)NC(=O)C=1C=CC=C(C1)N2N=CC(C#N)=C2N,COC(=O)C(CC(F)(F)F)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1,shipment_SMILES,,,,,
CVD-0017671,COC(=O)[C@H](CC1=CNC=N1)NC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-78,COC(=O)[C@H](CC1=CNC=N1)NC(=O)C=2C=CC=C(C2)N3N=CC=C3C(F)(F)F,COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017670,CCCC(C(C)C)C(=O)NC1C2CCCCN(C12)C(=O)C1CC1F,2,UNK-CYC-68f84b31-77,CCCC(C(C)C)C(=O)NC1C2CCCCN(C12)C(=O)C3CC3F,CCCC(C(=O)NC1C2CCCCN(C(=O)C3CC3F)C21)C(C)C,shipment_SMILES,,,,,
CVD-0017669,FC1(F)CC1C(=O)NC1C2CCCCN(C12)C(=O)C1=COC(=C1)C#N,2,UNK-CYC-68f84b31-76,FC1(F)CC1C(=O)NC2C3CCCCN(C23)C(=O)C4=COC(C#N)=C4,N#Cc1cc(C(=O)N2CCCCC3C(NC(=O)C4CC4(F)F)C32)co1,shipment_SMILES,,,,,
CVD-0017668,CC(NC(=O)OCC1=CC=CC=C1)C(=O)NS(=O)(=O)C1=CC(=C(C=C1)C#N)C(F)(F)F,2,UNK-CYC-68f84b31-75,CC(NC(=O)OCC=1C=CC=CC1)C(=O)NS(=O)(=O)C=2C=CC(C#N)=C(C2)C(F)(F)F,CC(NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017667,CC(NC(=O)OC(C)(C)C)C(=O)NNC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-74,CC(NC(=O)OC(C)(C)C)C(=O)NNC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F,CC(NC(=O)OC(C)(C)C)C(=O)NNC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017666,CC(C)NC(=O)OCC1CCCCN1C(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-73,CC(C)NC(=O)OCC1CCCCN1C(=O)C=2C=CC=C(C2)N3N=CC=C3C(F)(F)F,CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017665,CC(NC(=O)C1=CN=CO1)C1(O)CN(C1)C(=O)C1=NC(C)=C(C=C1)C#N,2,UNK-CYC-68f84b31-72,CC(NC(=O)C1=CN=CO1)C2(O)CN(C2)C(=O)C=3C=CC(C#N)=C(C)N3,Cc1nc(C(=O)N2CC(O)(C(C)NC(=O)c3cnco3)C2)ccc1C#N,shipment_SMILES,,,,,
CVD-0017663,FC(F)(F)C1=CC=NN1C1=CC(=CC=C1)C(=O)NNC(=O)OCC1=CC=CC=C1,2,UNK-CYC-68f84b31-70,FC(F)(F)C1=CC=NN1C=2C=CC=C(C2)C(=O)NNC(=O)OCC=3C=CC=CC3,O=C(NNC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)OCc1ccccc1,shipment_SMILES,,> 99.5,,1,< 4.0
CVD-0017662,CC(CF)C(=O)NC1C2CCCCN(C12)C(=O)C1=CC=C(N1)C#N,2,UNK-CYC-68f84b31-69,CC(CF)C(=O)NC1C2CCCCN(C12)C(=O)C3=CC=C(C#N)N3,CC(CF)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21,shipment_SMILES,,,,,
CVD-0017661,CC(C)OCCC(NC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F)C#N,2,UNK-CYC-68f84b31-68,CC(C)OCCC(NC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F)C#N,CC(C)OCCC(C#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017660,CC(N1C=NC(=N1)C#N)C(=O)OC1CCCN(CC2=CC(=CC=C2)C(F)(F)F)C1=O,2,UNK-CYC-68f84b31-67,CC(C(=O)OC1CCCN(CC=2C=CC=C(C2)C(F)(F)F)C1=O)N3C=NC(C#N)=N3,CC(C(=O)OC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)n1cnc(C#N)n1,shipment_SMILES,,9.33,1.25,2,5.0
CVD-0017659,CCC(CC)C(=O)NC(C)C1(O)CN(C1)C(=O)C1=C(C=NN1C)C#N,2,UNK-CYC-68f84b31-66,CCC(CC)C(=O)NC(C)C1(O)CN(C1)C(=O)C2=C(C#N)C=NN2C,CCC(CC)C(=O)NC(C)C1(O)CN(C(=O)c2c(C#N)cnn2C)C1,shipment_SMILES,,,,,
CVD-0017658,CC(NC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F)C1=C(F)C=CC=C1F,2,UNK-CYC-68f84b31-65,CC(NC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F)C=3C(F)=CC=CC3F,CC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)c1c(F)cccc1F,shipment_SMILES,,,,,
CVD-0017657,COCC(C)(CC(=O)OC)NC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-64,COCC(C)(CC(=O)OC)NC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F,COCC(C)(CC(=O)OC)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017656,CCOC(=O)[C@@H]1C[C@H](F)CN1C(=O)C1=CN(C2=CN(C)N=C2)C(=O)C=C1,2,UNK-CYC-68f84b31-63,CCOC(=O)[C@@H]1C[C@H](F)CN1C(=O)C=2C=CC(=O)N(C2)C=3C=NN(C)C3,CCOC(=O)[C@@H]1C[C@H](F)CN1C(=O)c1ccc(=O)n(-c2cnn(C)c2)c1,shipment_SMILES,,,,,
CVD-0017655,CCOC(=O)C(C)NC(=O)C(C)NC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-62,CCOC(=O)C(C)NC(=O)C(C)NC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F,CCOC(=O)C(C)NC(=O)C(C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017654,CCC(C)N(CC(=O)OC)C(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N,2,UNK-CYC-68f84b31-61,CCC(C)N(CC(=O)OC)C(=O)C=1C=CC=C(C1)N2N=CC(C#N)=C2N,CCC(C)N(CC(=O)OC)C(=O)c1cccc(-n2ncc(C#N)c2N)c1,shipment_SMILES,,,,,
CVD-0017653,COCC(NC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F)C(=O)OC,2,UNK-CYC-68f84b31-60,COCC(NC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F)C(=O)OC,COCC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)C(=O)OC,shipment_SMILES,,,,,
CVD-0017652,COCC(C)(CC(=O)OC)NC(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N,2,UNK-CYC-68f84b31-59,COCC(C)(CC(=O)OC)NC(=O)C=1C=CC=C(C1)N2N=CC(C#N)=C2N,COCC(C)(CC(=O)OC)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1,shipment_SMILES,,,,,
CVD-0017651,NC1=C(C=NN1C1=CC(=CC=C1)C(=O)NNC(=O)C1=CC(=CC=C1)C(F)(F)F)C#N,2,UNK-CYC-68f84b31-58,NC1=C(C#N)C=NN1C=2C=CC=C(C2)C(=O)NNC(=O)C=3C=CC=C(C3)C(F)(F)F,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3cccc(C(F)(F)F)c3)c2)c1N,shipment_SMILES,,,,,
CVD-0017650,CC(C)COC1=CN(N=C1C(=O)N1CC(F)CC1C#N)C1=CC=CC=C1,2,UNK-CYC-68f84b31-57,CC(C)COC1=CN(N=C1C(=O)N2CC(F)CC2C#N)C=3C=CC=CC3,CC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CC(F)CC1C#N,shipment_SMILES,,,,,
CVD-0017649,CCCC(CC)C(=O)NC1C2CCCCN(C12)C(=O)C1=CC=C(N1)C#N,2,UNK-CYC-68f84b31-56,CCCC(CC)C(=O)NC1C2CCCCN(C12)C(=O)C3=CC=C(C#N)N3,CCCC(CC)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21,shipment_SMILES,,,,,
CVD-0017648,CCC(NC(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N)C1CN(CC2=CC=CC=C2)CCO1,2,UNK-CYC-68f84b31-55,CCC(NC(=O)C=1C=CC=C(C1)N2N=CC(C#N)=C2N)C3CN(CC=4C=CC=CC4)CCO3,CCC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C1CN(Cc2ccccc2)CCO1,shipment_SMILES,,,,,
CVD-0017647,NC1=C(C=NN1C1=CC(=CC=C1)C(=O)NNC(=O)NCC(F)(F)F)C#N,2,UNK-CYC-68f84b31-54,NC1=C(C#N)C=NN1C=2C=CC=C(C2)C(=O)NNC(=O)NCC(F)(F)F,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)NCC(F)(F)F)c2)c1N,shipment_SMILES,,,,,
CVD-0017646,FC1=C(C(NC(=O)C2=CC(=CC=C2)N2N=CC=C2C(F)(F)F)C#N)C(Cl)=CC=C1,2,UNK-CYC-68f84b31-53,FC=1C=CC=C(Cl)C1C(NC(=O)C=2C=CC=C(C2)N3N=CC=C3C(F)(F)F)C#N,N#CC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)c1c(F)cccc1Cl,shipment_SMILES,,,,,
CVD-0017645,NC1=C(C=NN1C1=CC(=CC=C1)C(=O)NNC(=O)OCC1=CC=CC=C1)C#N,2,UNK-CYC-68f84b31-52,NC1=C(C#N)C=NN1C=2C=CC=C(C2)C(=O)NNC(=O)OCC=3C=CC=CC3,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)OCc3ccccc3)c2)c1N,shipment_SMILES,,,,,
CVD-0017644,CC(OC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F)C(=O)NC1=C(C=CC(Cl)=C1)C#N,2,UNK-CYC-68f84b31-51,CC(OC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F)C(=O)NC=3C=C(Cl)C=CC3C#N,CC(OC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)C(=O)Nc1cc(Cl)ccc1C#N,shipment_SMILES,,,,,
CVD-0017643,CC(C)C[C@H](NC(=O)NC1=NN(C=C1)C1=C(C=C(Cl)C=C1)C#N)C(=O)NCCN(C)C,2,UNK-CYC-68f84b31-50,CC(C)C[C@H](NC(=O)NC=1C=CN(N1)C=2C=CC(Cl)=CC2C#N)C(=O)NCCN(C)C,CC(C)C[C@H](NC(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)C(=O)NCCN(C)C,shipment_SMILES,,,,,
CVD-0017641,CC(C)C[C@H](NC(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N)C(=O)NCCN(C)C,2,UNK-CYC-68f84b31-48,CC(C)C[C@H](NC(=O)C=1C=CC=C(C1)N2N=CC(C#N)=C2N)C(=O)NCCN(C)C,CC(C)C[C@H](NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)NCCN(C)C,shipment_SMILES,,,,,
CVD-0017640,CC(C)NC(=O)OCC1CCCCN1C(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N,2,UNK-CYC-68f84b31-47,CC(C)NC(=O)OCC1CCCCN1C(=O)C=2C=CC=C(C2)N3N=CC(C#N)=C3N,CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1,shipment_SMILES,,,,,
CVD-0017639,FC(F)(F)C1=CC=NN1C1=CC(=CC=C1)C(=O)OCC(=O)NC1=C(C=CC(Cl)=C1)C#N,2,UNK-CYC-68f84b31-46,FC(F)(F)C1=CC=NN1C=2C=CC=C(C2)C(=O)OCC(=O)NC=3C=C(Cl)C=CC3C#N,N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017638,CCC(CC)NC(=O)C(=O)NNC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-45,CCC(CC)NC(=O)C(=O)NNC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F,CCC(CC)NC(=O)C(=O)NNC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017637,NC1=C(C=NN1C1=CC(=CC=C1)C(=O)NNC(=O)C1=C(F)C=C(Cl)C=C1)C#N,2,UNK-CYC-68f84b31-44,NC1=C(C#N)C=NN1C=2C=CC=C(C2)C(=O)NNC(=O)C=3C=CC(Cl)=CC3F,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(Cl)cc3F)c2)c1N,shipment_SMILES,,,,,
CVD-0017636,CCC(CC#N)NC(=O)C(=O)NC1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-43,CCC(CC#N)NC(=O)C(=O)NC=1C=CC=C(C1)N2N=CC=C2C(F)(F)F,CCC(CC#N)NC(=O)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017635,COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)C1=CC(=C(C=C1)C#N)C(F)(F)F,2,UNK-CYC-68f84b31-42,COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)C=1C=CC(C#N)=C(C1)C(F)(F)F,COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017634,FC(F)(F)C1=CC=NN1C1=CC(=CC=C1)C(=O)NC(CC1=CC=CC=C1)C#N,2,UNK-CYC-68f84b31-41,FC(F)(F)C1=CC=NN1C=2C=CC=C(C2)C(=O)NC(CC=3C=CC=CC3)C#N,N#CC(Cc1ccccc1)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017633,COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)C1=CN(N=C1)C1=CC(=CC=C1)C(F)(F)F,2,UNK-CYC-68f84b31-40,COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)C=1C=NN(C1)C=2C=CC=C(C2)C(F)(F)F,COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1,shipment_SMILES,,,,,
CVD-0017632,NC1=C(C=NN1C1=CC(=CC=C1)C(=O)NNC(=O)C1=C(Cl)C=CC=C1Cl)C#N,2,UNK-CYC-68f84b31-39,NC1=C(C#N)C=NN1C=2C=CC=C(C2)C(=O)NNC(=O)C=3C(Cl)=CC=CC3Cl,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3c(Cl)cccc3Cl)c2)c1N,shipment_SMILES,,,,,
CVD-0017631,FC1=CC=CC(F)=C1N1C=CC(CS(=O)(=O)C2=CC(=C(C=C2)C#N)C(F)(F)F)=N1,2,UNK-CYC-68f84b31-38,FC=1C=CC=C(F)C1N2C=CC(CS(=O)(=O)C=3C=CC(C#N)=C(C3)C(F)(F)F)=N2,N#Cc1ccc(S(=O)(=O)Cc2ccn(-c3c(F)cccc3F)n2)cc1C(F)(F)F,shipment_SMILES,,,,,
CVD-0017629,CC(C)C1=NC(C#N)=C(NNC(=O)CN(C)C(=O)OCC2=CC=CC=C2)O1,2,UNK-CYC-68f84b31-36,CC(C)C1=NC(C#N)=C(NNC(=O)CN(C)C(=O)OCC=2C=CC=CC2)O1,CC(C)c1nc(C#N)c(NNC(=O)CN(C)C(=O)OCc2ccccc2)o1,shipment_SMILES,,,,,
CVD-0017628,CC(OC(=O)C1=NN(C=C1O)C1=C(C=CC=C1)C(F)(F)F)C(=O)NC1=C(C=CC(Cl)=C1)C#N,2,UNK-CYC-68f84b31-35,CC(OC(=O)C1=NN(C=C1O)C=2C=CC=CC2C(F)(F)F)C(=O)NC=3C=C(Cl)C=CC3C#N,CC(OC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)C(=O)Nc1cc(Cl)ccc1C#N,shipment_SMILES,,,,,
CVD-0017627,CCS(=O)(=O)CC(C)NC(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-34,CCS(=O)(=O)CC(C)NC(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F,CCS(=O)(=O)CC(C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017626,CC(CC(=O)N1CC2CCC1C(C2)NC(=O)C(C)C#N)C1CCCO1,2,UNK-CYC-68f84b31-33,CC(CC(=O)N1CC2CCC1C(C2)NC(=O)C(C)C#N)C3CCCO3,CC(C#N)C(=O)NC1CC2CCC1N(C(=O)CC(C)C1CCCO1)C2,shipment_SMILES,,,,,
CVD-0017625,CCCC(C#N)C(=O)NC1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-32,CCCC(C#N)C(=O)NC=1C=CC=C(C1)N2N=CC=C2C(F)(F)F,CCCC(C#N)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017624,CCN(CC(C)C#N)C(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-31,CCN(CC(C)C#N)C(=O)C=1C=CC=C(C1)N2N=CC=C2C(F)(F)F,CCN(CC(C)C#N)C(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017623,NC1=C(C=NN1C1=CC(=CC=C1)C(=O)NCC(O)COC1=CC(=CC=C1)C(F)(F)F)C#N,2,UNK-CYC-68f84b31-30,NC1=C(C#N)C=NN1C=2C=CC=C(C2)C(=O)NCC(O)COC=3C=CC=C(C3)C(F)(F)F,N#Cc1cnn(-c2cccc(C(=O)NCC(O)COc3cccc(C(F)(F)F)c3)c2)c1N,shipment_SMILES,,,,,
CVD-0017622,CC(OC1=CC(Cl)=CC=C1)C(=O)NNC(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N,2,UNK-CYC-68f84b31-29,CC(OC=1C=CC=C(Cl)C1)C(=O)NNC(=O)C=2C=CC=C(C2)N3N=CC(C#N)=C3N,CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)c1cccc(-n2ncc(C#N)c2N)c1,shipment_SMILES,,,,,
CVD-0017621,CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N,2,UNK-CYC-68f84b31-28,CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C=2C=CC=C(C2)N3N=CC(C#N)=C3N,CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1,shipment_SMILES,,,,,
CVD-0017620,CC1CN(CC2CCCN2C(=O)C2=CC(=CC=C2)N2N=CC(C#N)=C2N)CC(C)O1,2,UNK-CYC-68f84b31-27,CC1CN(CC2CCCN2C(=O)C=3C=CC=C(C3)N4N=CC(C#N)=C4N)CC(C)O1,CC1CN(CC2CCCN2C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC(C)O1,shipment_SMILES,,,,,
CVD-0017619,CCS(=O)(=O)CC(C)NC(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N,2,UNK-CYC-68f84b31-26,CCS(=O)(=O)CC(C)NC(=O)C=1C=CC=C(C1)N2N=CC(C#N)=C2N,CCS(=O)(=O)CC(C)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1,shipment_SMILES,,,,,
CVD-0017618,FC(F)(F)C1=CC(=CC=C1)N1C=C(C=N1)S(=O)(=O)NC(=O)C1CC2(CC(C2)C#N)C1,2,UNK-CYC-68f84b31-25,FC(F)(F)C=1C=CC=C(C1)N2C=C(C=N2)S(=O)(=O)NC(=O)C3CC4(CC(C4)C#N)C3,N#CC1CC2(C1)CC(C(=O)NS(=O)(=O)c1cnn(-c3cccc(C(F)(F)F)c3)c1)C2,shipment_SMILES,,,,,
CVD-0017617,FC(F)(F)C1=CC=NN1C1=CC(=CC=C1)C(=O)OCC(=O)NC1=C(C=NN1C1=CC=CC=C1)C#N,2,UNK-CYC-68f84b31-24,FC(F)(F)C1=CC=NN1C=2C=CC=C(C2)C(=O)OCC(=O)NC3=C(C#N)C=NN3C=4C=CC=CC4,N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017616,F[C@H]1C[C@@H](CNC(=O)C2=CN=CO2)N(C1)C(=O)C1=CC=C(N1)C#N,2,UNK-CYC-68f84b31-23,F[C@H]1C[C@@H](CNC(=O)C2=CN=CO2)N(C1)C(=O)C3=CC=C(C#N)N3,N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)c2cnco2)[nH]1,shipment_SMILES,,,,,
CVD-0017615,CCC(C)C(C)C(=O)NC1(CC1)C1CCCN1C(=O)C1=COC(=C1)C#N,2,UNK-CYC-68f84b31-22,CCC(C)C(C)C(=O)NC1(CC1)C2CCCN2C(=O)C3=COC(C#N)=C3,CCC(C)C(C)C(=O)NC1(C2CCCN2C(=O)c2coc(C#N)c2)CC1,shipment_SMILES,,,,,
CVD-0017613,CCC(C)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1=CC=C(N1)C#N,2,UNK-CYC-68f84b31-20,CCC(C)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C2=CC=C(C#N)N2,CCC(C)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc(C#N)[nH]1,shipment_SMILES,,,,,
CVD-0017612,FC1CC(C#N)N(C1)C(=O)C1=CC(=CC=C1)N1N=CC=C1C(F)(F)F,2,UNK-CYC-68f84b31-19,FC1CC(C#N)N(C1)C(=O)C=2C=CC=C(C2)N3N=CC=C3C(F)(F)F,N#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017611,CC(NC(=O)C1=CC=C(Br)O1)C(=O)NS(=O)(=O)C1=CC(=C(C=C1)C#N)C(F)(F)F,2,UNK-CYC-68f84b31-18,CC(NC(=O)C1=CC=C(Br)O1)C(=O)NS(=O)(=O)C=2C=CC(C#N)=C(C2)C(F)(F)F,CC(NC(=O)c1ccc(Br)o1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017610,FC(F)(F)C1=CC=NN1C1=CC(NC(=O)C(=O)NNC(=O)OCC2=CC=CC=C2)=CC=C1,2,UNK-CYC-68f84b31-17,FC(F)(F)C1=CC=NN1C=2C=CC=C(NC(=O)C(=O)NNC(=O)OCC=3C=CC=CC3)C2,O=C(NNC(=O)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1)OCc1ccccc1,shipment_SMILES,,,,,
CVD-0017609,CCC(C(C)C)C(=O)NC1C2CCCCN(C12)C(=O)C1CCOC1C,2,UNK-CYC-68f84b31-16,CCC(C(C)C)C(=O)NC1C2CCCCN(C12)C(=O)C3CCOC3C,CCC(C(=O)NC1C2CCCCN(C(=O)C3CCOC3C)C21)C(C)C,shipment_SMILES,,,,,
CVD-0017608,CC(NC(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N)C(F)(F)C(F)(F)F,2,UNK-CYC-68f84b31-15,CC(NC(=O)C=1C=CC=C(C1)N2N=CC(C#N)=C2N)C(F)(F)C(F)(F)F,CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(F)(F)C(F)(F)F,shipment_SMILES,,,,,
CVD-0017607,CC(NC(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N)C(O)C1=C(F)C=CC=C1F,2,UNK-CYC-68f84b31-14,CC(NC(=O)C=1C=CC=C(C1)N2N=CC(C#N)=C2N)C(O)C=3C(F)=CC=CC3F,CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(O)c1c(F)cccc1F,shipment_SMILES,,,,,
CVD-0017606,FC(F)(F)C1=CC=NN1C1=CC(NC(=O)C(=O)N2CCOC(C2)C#N)=CC=C1,2,UNK-CYC-68f84b31-13,FC(F)(F)C1=CC=NN1C=2C=CC=C(NC(=O)C(=O)N3CCOC(C3)C#N)C2,N#CC1CN(C(=O)C(=O)Nc2cccc(-n3nccc3C(F)(F)F)c2)CCO1,shipment_SMILES,,,,,
CVD-0017605,CCN(C(C)CS(=O)(=O)CC)C(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N,2,UNK-CYC-68f84b31-12,CCN(C(C)CS(=O)(=O)CC)C(=O)C=1C=CC=C(C1)N2N=CC(C#N)=C2N,CCN(C(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(C)CS(=O)(=O)CC,shipment_SMILES,,,,,
CVD-0017604,NC1=C(C=NN1C1=CC(=CC=C1)C(=O)N1C[C@@H](F)C[C@@H]1C(F)(F)F)C#N,2,UNK-CYC-68f84b31-11,NC1=C(C#N)C=NN1C=2C=CC=C(C2)C(=O)N3C[C@@H](F)C[C@@H]3C(F)(F)F,N#Cc1cnn(-c2cccc(C(=O)N3C[C@@H](F)C[C@@H]3C(F)(F)F)c2)c1N,shipment_SMILES,,,,,
CVD-0017603,CC(C)CC(NC(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N)C(=O)NC1=NC=CS1,2,UNK-CYC-68f84b31-10,CC(C)CC(NC(=O)C=1C=CC=C(C1)N2N=CC(C#N)=C2N)C(=O)NC3=NC=CS3,CC(C)CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)Nc1nccs1,shipment_SMILES,,,,,
CVD-0017602,COC1=C(F)C=C(C=C1)[C@H](NC(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N)C(F)(F)F,2,UNK-CYC-68f84b31-9,COC=1C=CC(=CC1F)[C@H](NC(=O)C=2C=CC=C(C2)N3N=CC(C#N)=C3N)C(F)(F)F,COc1ccc([C@H](NC(=O)c2cccc(-n3ncc(C#N)c3N)c2)C(F)(F)F)cc1F,shipment_SMILES,,,,,
CVD-0017601,NC1=C(C=NN1C1=CC(=CC=C1)C(=O)NNC(=O)C1=C(Br)C=C(F)C=C1)C#N,2,UNK-CYC-68f84b31-8,NC1=C(C#N)C=NN1C=2C=CC=C(C2)C(=O)NNC(=O)C=3C=CC(F)=CC3Br,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(F)cc3Br)c2)c1N,shipment_SMILES,,,,,
CVD-0017600,NS(=O)(=O)NCC1CCCCN1C(=O)C1=CC(C#N)=C(N=C1)C(F)(F)F,2,UNK-CYC-68f84b31-7,NS(=O)(=O)NCC1CCCCN1C(=O)C=2C=NC(=C(C#N)C2)C(F)(F)F,N#Cc1cc(C(=O)N2CCCCC2CNS(N)(=O)=O)cnc1C(F)(F)F,shipment_SMILES,,,,,
CVD-0017599,CC(CC(=O)OCC1=CC=CC=C1)NC(=O)C1=CC(=CC=C1)N1N=CC(C#N)=C1N,2,UNK-CYC-68f84b31-6,CC(CC(=O)OCC=1C=CC=CC1)NC(=O)C=2C=CC=C(C2)N3N=CC(C#N)=C3N,CC(CC(=O)OCc1ccccc1)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1,shipment_SMILES,,,,,
CVD-0017598,CC1=CN(N=C1C(=O)N1CC(F)CC1C#N)C1=C(F)C=CC=C1F,2,UNK-CYC-68f84b31-5,CC1=CN(N=C1C(=O)N2CC(F)CC2C#N)C=3C(F)=CC=CC3F,Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CC(F)CC1C#N,shipment_SMILES,,,,,
CVD-0017597,FC(F)(F)C1=CC=NN1C1=CC(=CC=C1)C(=O)NNC(=O)C1=C(Cl)C=CC=C1Cl,2,UNK-CYC-68f84b31-4,FC(F)(F)C1=CC=NN1C=2C=CC=C(C2)C(=O)NNC(=O)C=3C(Cl)=CC=CC3Cl,O=C(NNC(=O)c1c(Cl)cccc1Cl)c1cccc(-n2nccc2C(F)(F)F)c1,shipment_SMILES,,,,,
CVD-0017596,NC1=C(C=NN1C1=CC(=CC=C1)C(=O)NC(CCC1=CC=CC=C1)C(F)(F)F)C#N,2,UNK-CYC-68f84b31-3,NC1=C(C#N)C=NN1C=2C=CC=C(C2)C(=O)NC(CCC=3C=CC=CC3)C(F)(F)F,N#Cc1cnn(-c2cccc(C(=O)NC(CCc3ccccc3)C(F)(F)F)c2)c1N,shipment_SMILES,,,,,
CVD-0017594,NS(=O)(=O)NCC1CCCCN1C(=O)C1=C(F)C(=CC=N1)C#N,2,UNK-CYC-68f84b31-1,NS(=O)(=O)NCC1CCCCN1C(=O)C=2N=CC=C(C#N)C2F,N#Cc1ccnc(C(=O)N2CCCCC2CNS(N)(=O)=O)c1F,shipment_SMILES,,,,,
CVD-0017561,C[C@@H](C(=O)Nc1cncnc1)c1ccccc1,1,BEN-DND-03406596-12,C[C@@H](C(=O)NC=1C=NC=NC1)C=2C=CC=CC2,C[C@@H](C(=O)Nc1cncnc1)c1ccccc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017560,C[C@H](C(=O)Nc1cncnc1)c1ccccc1,1,BEN-DND-03406596-11,C[C@H](C(=O)NC=1C=NC=NC1)C=2C=CC=CC2,C[C@H](C(=O)Nc1cncnc1)c1ccccc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017559,Fc1ccc(cc1)S(=O)(=O)N1CCCN(CC1)C(=O)CCl,1,BEN-DND-03406596-8,FC=1C=CC(=CC1)S(=O)(=O)N2CCCN(CC2)C(=O)CCl,O=C(CCl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1,shipment_SMILES,44.0,44.0,,1,4.4
CVD-0017493,Clc1cccc(CC(=O)Nc2cncc3oncc23)c1,1,PET-UNK-b1ef24dc-3,ClC=1C=CC=C(CC(=O)NC=2C=NC=C3ON=CC23)C1,O=C(Cc1cccc(Cl)c1)Nc1cncc2oncc12,shipment_SMILES,50.6,50.6,,1,4.3
CVD-0017491,Clc1cccc(CC(=O)Nc2cncc3cnoc23)c1,1,PET-UNK-b1ef24dc-1,ClC=1C=CC=C(CC(=O)NC=2C=NC=C3C=NOC23)C1,O=C(Cc1cccc(Cl)c1)Nc1cncc2cnoc12,shipment_SMILES,23.9,23.9,,1,4.6
CVD-0017487,COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CC1,1,ALF-EVA-07677224-7,COC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CC1,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,shipment_SMILES,,0.101,0.00886,2,7.0
CVD-0017474,OCc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc34)cncc2c1,1,ALP-POS-82da25a3-1,OCC=1C=CC=2C(NC(=O)C3CCOC=4C=CC(Cl)=CC34)=CN=CC2C1,O=C(Nc1cncc2cc(CO)ccc12)C1CCOc2ccc(Cl)cc21,shipment_SMILES,1.40,1.4,,1,5.9
CVD-0017473,Clc1cccc(CC(=O)Nc2cncn3cnnc23)c1,1,EDJ-MED-076d6e64-1,ClC=1C=CC=C(CC(=O)NC2=CN=CN3C=NN=C23)C1,O=C(Cc1cccc(Cl)c1)Nc1cncn2cnnc12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017449,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-015fb6b4-2,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,0.0560,< 0.0530,0.00421,2,> 7.3
CVD-0017449,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,1,EDJ-MED-015fb6b4-2,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,shipment_SMILES,< 0.0500,< 0.0530,0.00421,2,> 7.3
CVD-0017416,Fc1ccc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc34)cncc2c1,1,PET-UNK-2c6614b6-5,"FC=1C=CC=2C(NC(=O)[C@@H]3CCS(=O)(=O)C=4C=CC(Cl)=CC34)=CN=CC2C1 |o1:9,r|",O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21 |o1:14|,shipment_SMILES,0.294,0.294,,1,6.5
CVD-0017411,Cn1ccc(CN2CC(C(=O)Nc3cncc4ccc(F)cc34)c3cc(Cl)ccc3C2)n1,1,MAT-POS-24589f88-16,CN1C=CC(CN2CC(C(=O)NC=3C=NC=C4C=CC(F)=CC34)C=5C=C(Cl)C=CC5C2)=N1,Cn1ccc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)n1,shipment_SMILES,1.35,1.35,,1,5.9
CVD-0017410,Clc1ccc2OCCC(CNCc3ccc(cc3)N3CCNC(=O)C3)(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-24589f88-15,ClC=1C=CC=2OCCC(CNCC=3C=CC(=CC3)N4CCNC(=O)C4)(C(=O)NC=5C=NC=C6C=CC=CC56)C2C1,O=C1CN(c2ccc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2)CCN1,shipment_SMILES,8.55,8.55,,1,5.1
CVD-0017409,CN1CCN(C(=O)C1c1cccc(Cl)c1)c1cncc2ccccc12,1,MAT-POS-24589f88-14,CN1CCN(C(=O)C1C=2C=CC=C(Cl)C2)C=3C=NC=C4C=CC=CC34,CN1CCN(c2cncc3ccccc23)C(=O)C1c1cccc(Cl)c1,shipment_SMILES,2.21,2.21,,1,5.7
CVD-0017408,CNS(=O)(=O)c1cc(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)ccc1F,1,MAT-POS-24589f88-13,CNS(=O)(=O)C=1C=C(CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)C=CC1F,CNS(=O)(=O)c1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F,shipment_SMILES,1.73,1.73,,1,5.8
CVD-0017407,NS(=O)(=O)c1ccc(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)cc1,1,MAT-POS-24589f88-12,NS(=O)(=O)C=1C=CC(CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)=CC1,NS(=O)(=O)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1,shipment_SMILES,2.43,2.43,,1,5.6
CVD-0017406,Clc1ccc2OCCC(NC(=O)C3CCC(O3)C(=O)N3CCCC3)(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-24589f88-11,ClC=1C=CC=2OCCC(NC(=O)C3CCC(O3)C(=O)N4CCCC4)(C(=O)NC=5C=NC=C6C=CC=CC56)C2C1,O=C(NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCC(C(=O)N2CCCC2)O1,shipment_SMILES,2.81,2.81,,1,5.6
CVD-0017405,Cn1cc(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)n2ncc(C#N)c12,1,MAT-POS-24589f88-10,CN1C=C(CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)N6N=CC(C#N)=C16,Cn1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n2ncc(C#N)c12,shipment_SMILES,12.1,12.1,,1,4.9
CVD-0017404,NS(=O)(=O)c1ccc(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)cc1F,1,MAT-POS-24589f88-9,NS(=O)(=O)C=1C=CC(CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)=CC1F,NS(=O)(=O)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1F,shipment_SMILES,1.94,1.94,,1,5.7
CVD-0017403,NC(=O)c1ccn(n1)-c1ccc(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)cn1,1,MAT-POS-24589f88-8,NC(=O)C=1C=CN(N1)C=2C=CC(CNCC3(CCOC=4C=CC(Cl)=CC43)C(=O)NC=5C=NC=C6C=CC=CC56)=CN2,NC(=O)c1ccn(-c2ccc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)n1,shipment_SMILES,6.40,6.4,,1,5.2
CVD-0017402,CNC(=O)COc1ccc(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)cc1OC,1,MAT-POS-24589f88-7,CNC(=O)COC=1C=CC(CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)=CC1OC,CNC(=O)COc1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OC,shipment_SMILES,11.8,11.8,,1,4.9
CVD-0017401,Clc1ccc2OCCC(CNCc3c(nc4ccccn4c3=O)N3CCOCC3)(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-24589f88-6,ClC=1C=CC=2OCCC(CNCC3=C(N=C4C=CC=CN4C3=O)N5CCOCC5)(C(=O)NC=6C=NC=C7C=CC=CC67)C2C1,O=C(Nc1cncc2ccccc12)C1(CNCc2c(N3CCOCC3)nc3ccccn3c2=O)CCOc2ccc(Cl)cc21,shipment_SMILES,12.5,12.5,,1,4.9
CVD-0017400,Cc1nc(CN2CC(C(=O)Nc3cncc4ccc(F)cc34)c3cc(Cl)ccc3C2)cs1,1,MAT-POS-24589f88-5,CC1=NC(CN2CC(C(=O)NC=3C=NC=C4C=CC(F)=CC34)C=5C=C(Cl)C=CC5C2)=CS1.OC(=O)C(F)(F)F,Cc1nc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)cs1.O=C(O)C(F)(F)F,shipment_SMILES,1.12,1.12,,1,6.0
CVD-0017399,Clc1ccc2OCCC(CNCc3cn(CC4CCCO4)nn3)(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-24589f88-4,ClC=1C=CC=2OCCC(CNCC3=CN(CC4CCCO4)N=N3)(C(=O)NC=5C=NC=C6C=CC=CC56)C2C1,O=C(Nc1cncc2ccccc12)C1(CNCc2cn(CC3CCCO3)nn2)CCOc2ccc(Cl)cc21,shipment_SMILES,8.54,8.54,,1,5.1
CVD-0017398,CS(=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-24589f88-3,"CS(=O)(=O)N1C[C@@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 |o1:6,r|",CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1 |o1:13|,shipment_SMILES,0.141,0.141,,1,6.8
CVD-0017397,CS(=O)(=O)N1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-24589f88-2,"CS(=O)(=O)N1C[C@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 |o1:6,r|",CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1 |o1:13|,shipment_SMILES,12.3,12.3,,1,4.9
CVD-0017396,COc1ccc2cncc(NC(=O)[C@]3(CCOc4ccc(Cl)cc34)OC)c2c1,1,MAT-POS-24589f88-1,"COC=1C=CC=2C=NC=C(NC(=O)[C@]3(CCOC=4C=CC(Cl)=CC43)OC)C2C1 |o1:13,r|",COc1ccc2cncc(NC(=O)[C@@]3(OC)CCOc4ccc(Cl)cc43)c2c1 |o1:13|,shipment_SMILES,4.18,4.18,,1,5.4
CVD-0017390,CN(C)S(=O)(=O)N1CC(C(=O)Nc2cnccc2C(F)(F)F)c2cc(Cl)ccc2C1,1,EDJ-MED-ee742daa-4,CN(C)S(=O)(=O)N1CC(C(=O)NC=2C=NC=CC2C(F)(F)F)C=3C=C(Cl)C=CC3C1,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cnccc2C(F)(F)F)C1,shipment_SMILES,28.8,28.8,,1,4.5
CVD-0017362,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CNC1)C#N,1,MAT-POS-dc2604c4-3,Cl.ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CNC5)C#N,Cl.N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CNC1,shipment_SMILES,0.169,0.169,,1,6.8
CVD-0017360,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MAT-POS-dc2604c4-1,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,shipment_SMILES,0.0827,< 0.0664,0.0231,2,> 7.2
CVD-0017360,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N,1,MAT-POS-dc2604c4-1,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,shipment_SMILES,< 0.0500,< 0.0664,0.0231,2,> 7.2
CVD-0017357,CN1CCN(CC1)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,EDJ-MED-1981ceba-5,CN1CCN(CC1)S(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,CN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,shipment_SMILES,0.116,0.116,,1,6.9
CVD-0017356,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)N1CC(C1)C#N,1,EDJ-MED-1981ceba-4,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)N5CC(C5)C#N,N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,shipment_SMILES,0.0779,0.0643,0.0192,2,7.2
CVD-0017356,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)N1CC(C1)C#N,1,EDJ-MED-1981ceba-4,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)N5CC(C5)C#N,N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,shipment_SMILES,0.0507,0.0643,0.0192,2,7.2
CVD-0017355,COC1CN(C1)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,EDJ-MED-1981ceba-3,COC1CN(C1)S(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,COC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,shipment_SMILES,0.0805,0.07,0.0149,2,7.2
CVD-0017355,COC1CN(C1)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,EDJ-MED-1981ceba-3,COC1CN(C1)S(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,COC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,shipment_SMILES,0.0594,0.07,0.0149,2,7.2
CVD-0017354,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)N1CCC1,1,EDJ-MED-1981ceba-2,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)N5CCC5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.245,0.158,0.0798,3,6.8
CVD-0017354,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)N1CCC1,1,EDJ-MED-1981ceba-2,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)N5CCC5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.140,0.158,0.0798,3,6.8
CVD-0017354,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)N1CCC1,1,EDJ-MED-1981ceba-2,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)N5CCC5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.0888,0.158,0.0798,3,6.8
CVD-0017353,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)N1CCOCC1,1,EDJ-MED-1981ceba-1,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)N5CCOCC5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.138,0.138,,1,6.9
CVD-0017336,Cc1n[nH]c(CN2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)n1,1,EDJ-MED-fa7708b3-3,CC1=NNC(CN2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)=N1,Cc1n[nH]c(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)n1,shipment_SMILES,0.750,0.75,,1,6.1
CVD-0017335,Clc1ccc2CN(Cc3ncn[nH]3)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,EDJ-MED-fa7708b3-2,ClC=1C=CC=2CN(CC3=NC=NN3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(Nc1cncc2ccccc12)C1CN(Cc2ncn[nH]2)Cc2ccc(Cl)cc21,shipment_SMILES,0.784,0.784,,1,6.1
CVD-0017316,Clc1ccc2c(c1)C(CNS2(=O)=O)C(=O)Nc1cncc2ccccc12,1,ALP-POS-a577c8a2-1,ClC=1C=CC2=C(C1)C(CNS2(=O)=O)C(=O)NC=3C=NC=C4C=CC=CC34,O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,,0.334,,1,6.5
CVD-0017303,Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12,1,PET-UNK-e274cad4-6,CN1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C12,Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21,shipment_SMILES,1.45,1.45,,1,5.8
CVD-0017298,CCN(CC)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)S(N)(=O)=O,1,JAR-KUA-41bd5a3d-19,CCN(CC)S(=O)(=O)C=1C=CC(=CC1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)N,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(N)(=O)=O)CC2)cc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017297,NS(=O)(=O)C1CN(CCNS(=O)(=O)C2=CC=CC=C2)C2=C(C1)C=CC=C2,1,JAR-KUA-41bd5a3d-18,NS(=O)(=O)C1CN(CCNS(=O)(=O)C=2C=CC=CC2)C=3C=CC=CC3C1,NS(=O)(=O)C1Cc2ccccc2N(CCNS(=O)(=O)c2ccccc2)C1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017296,COC1=CC(=CC(OC)=C1)C1=NC(=NO1)C1=C(C)N=C2SC=CN12,1,JAR-KUA-41bd5a3d-17,COC=1C=C(OC)C=C(C1)C2=NC(=NO2)C3=C(C)N=C4SC=CN34,COc1cc(OC)cc(-c2nc(-c3c(C)nc4sccn34)no2)c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017295,NS(=O)(=O)NCCNS(=O)(=O)C1=C(C=CC=C1)[N+]([O-])=O,1,JAR-KUA-41bd5a3d-16,NS(=O)(=O)NCCNS(=O)(=O)C=1C=CC=CC1[N+](=O)[O-],NS(=O)(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-],shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017294,CC1=CSC2=NC(C)=C(CN3CCN(CC4=CSC=C4)CC3)N12,1,JAR-KUA-41bd5a3d-15,CC1=CSC2=NC(C)=C(CN3CCN(CC=4C=CSC4)CC3)N12,Cc1nc2scc(C)n2c1CN1CCN(Cc2ccsc2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017293,CCS(=O)(=O)C1=CC=C(CNS(=O)(=O)C2=CN=C(S2)C2=CC=CC=C2)S1,1,JAR-KUA-41bd5a3d-14,CCS(=O)(=O)C1=CC=C(CNS(=O)(=O)C2=CN=C(S2)C=3C=CC=CC3)S1,CCS(=O)(=O)c1ccc(CNS(=O)(=O)c2cnc(-c3ccccc3)s2)s1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017292,CN(C)S(=O)(=O)N1CCN(CC1)C(=O)C1NC2=C(C=CC=C2)S(=O)(=O)N1,1,JAR-KUA-41bd5a3d-13,CN(C)S(=O)(=O)N1CCN(CC1)C(=O)C2NC=3C=CC=CC3S(=O)(=O)N2,CN(C)S(=O)(=O)N1CCN(C(=O)C2Nc3ccccc3S(=O)(=O)N2)CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017291,COCC1=C(CNS(=O)(=O)C2=C(C)SC(C)=C2C)C=CC=C1,1,JAR-KUA-41bd5a3d-12,COCC=1C=CC=CC1CNS(=O)(=O)C2=C(C)SC(C)=C2C,COCc1ccccc1CNS(=O)(=O)c1c(C)sc(C)c1C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017290,CC1=CC=C(C=C1)S(=O)(=O)NCCNC(=O)N1CCN(CC1)S(=O)(=O)N1CCCC1,1,JAR-KUA-41bd5a3d-11,CC=1C=CC(=CC1)S(=O)(=O)NCCNC(=O)N2CCN(CC2)S(=O)(=O)N3CCCC3,Cc1ccc(S(=O)(=O)NCCNC(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)cc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017289,CCS(=O)(=O)C1=CC(CNS(=O)(=O)C2=CC=CS2)=CC(Cl)=C1,1,JAR-KUA-41bd5a3d-10,CCS(=O)(=O)C=1C=C(Cl)C=C(CNS(=O)(=O)C2=CC=CS2)C1,CCS(=O)(=O)c1cc(Cl)cc(CNS(=O)(=O)c2cccs2)c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017288,CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N1CCC(CC1)NS(N)(=O)=O,1,JAR-KUA-41bd5a3d-9,CC=1C=CC(=CC1)S(=O)(=O)NCC(=O)N2CCC(CC2)NS(=O)(=O)N,Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NS(N)(=O)=O)CC2)cc1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017287,COCC1=CSC(=C1)C1=NN=C(O1)C1=C(C)N=C(S1)C1=CC=CC=C1,1,JAR-KUA-41bd5a3d-8,COCC1=CSC(=C1)C2=NN=C(O2)C=3SC(=NC3C)C=4C=CC=CC4,COCc1csc(-c2nnc(-c3sc(-c4ccccc4)nc3C)o2)c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017286,CCS(=O)(=O)C1=C(CNC(C2CC2)C2=CC(F)=CC=C2)C=CC=C1Cl,1,JAR-KUA-41bd5a3d-7,CCS(=O)(=O)C=1C(Cl)=CC=CC1CNC(C2CC2)C=3C=CC=C(F)C3,CCS(=O)(=O)c1c(Cl)cccc1CNC(c1cccc(F)c1)C1CC1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017285,CC1=CSC2=NC=C(C(=O)N3C4CCC3C3=C4C=CC=C3)C(=O)N12,1,JAR-KUA-41bd5a3d-6,CC1=CSC2=NC=C(C(=O)N3C4CCC3C=5C=CC=CC45)C(=O)N12,Cc1csc2ncc(C(=O)N3C4CCC3c3ccccc34)c(=O)n12,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017284,CC(N1CCN(CC1)C1=NC(C)=C(C)N=N1)C1=CC(Cl)=CC=C1,1,JAR-KUA-41bd5a3d-5,CC(N1CCN(CC1)C=2N=NC(C)=C(C)N2)C=3C=CC=C(Cl)C3,Cc1nnc(N2CCN(C(C)c3cccc(Cl)c3)CC2)nc1C,shipment_SMILES,(IC50 could not be calculated),,,,
CVD-0017283,CC1=C(SC(=N1)N1CCN(CC1)S(=O)(=O)C1=CC=CC=C1)S(N)(=O)=O,1,JAR-KUA-41bd5a3d-4,CC=1N=C(SC1S(=O)(=O)N)N2CCN(CC2)S(=O)(=O)C=3C=CC=CC3,Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)sc1S(N)(=O)=O,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017282,CC1=NC(C)=C(S1)S(=O)(=O)NCC1CCCC2CC12,1,JAR-KUA-41bd5a3d-3,CC1=NC(C)=C(S1)S(=O)(=O)NCC2CCCC3CC32,Cc1nc(C)c(S(=O)(=O)NCC2CCCC3CC23)s1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017281,NS(=O)(=O)C1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)=CO1,1,JAR-KUA-41bd5a3d-2,NS(=O)(=O)C1=CC(CN2CCN(CC2)C(C=3C=CC=CC3)C=4C=CC=CC4)=CO1,NS(=O)(=O)c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)co1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017280,COCC1=CSC(CNC(=O)C2=C(Cl)C=C(Cl)C=N2)=C1,1,JAR-KUA-41bd5a3d-1,COCC1=CSC(CNC(=O)C=2N=CC(Cl)=CC2Cl)=C1,COCc1csc(CNC(=O)c2ncc(Cl)cc2Cl)c1,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017278,Nc1cncc(NC(=O)C2CCOc3ccc(Cl)cc23)c1C1CC1,1,MAT-POS-afb6844f-4,NC=1C=NC=C(NC(=O)C2CCOC=3C=CC(Cl)=CC23)C1C4CC4,Nc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C1CC1,shipment_SMILES,4.95,4.95,,1,5.3
CVD-0017276,CN(C)c1cncc(NC(=O)C2CCOc3ccc(Cl)cc23)c1C,1,MAT-POS-afb6844f-2,CN(C)C=1C=NC=C(NC(=O)C2CCOC=3C=CC(Cl)=CC23)C1C,Cc1c(NC(=O)C2CCOc3ccc(Cl)cc32)cncc1N(C)C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017275,CNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc23)c1C,1,MAT-POS-afb6844f-1,CNC=1C=NC=C(NC(=O)C2CCOC=3C=CC(Cl)=CC23)C1C,CNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C,shipment_SMILES,32.3,32.3,,1,4.5
CVD-0017266,Cn1c(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)nc2n(C)c(=O)[nH]c(=O)c12,1,MAT-POS-61f37a1a-15,CN1C(CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)=NC=6N(C)C(=O)NC(=O)C16,Cn1c(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)nc2c1c(=O)[nH]c(=O)n2C,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017265,Fc1ccc2cncc(N3C(=O)NC4(COc5ccc(Cl)cc45)C3=O)c2c1,1,MAT-POS-61f37a1a-14,FC=1C=CC=2C=NC=C(N3C(=O)NC4(COC=5C=CC(Cl)=CC54)C3=O)C2C1,O=C1NC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccc(F)cc12,shipment_SMILES,1.38,1.38,,1,5.9
CVD-0017264,Cc1nc(CN2CC(C(=O)Nc3cncc4ccc(F)cc34)c3cc(Cl)ccc3C2)c[nH]1,1,MAT-POS-61f37a1a-13,CC1=NC(CN2CC(C(=O)NC=3C=NC=C4C=CC(F)=CC34)C=5C=C(Cl)C=CC5C2)=CN1,Cc1nc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)c[nH]1,shipment_SMILES,0.307,0.307,,1,6.5
CVD-0017263,Clc1ccc2CN(CC#N)CC(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-61f37a1a-12,ClC=1C=CC=2CN(CC#N)CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1,N#CCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.335,0.335,,1,6.5
CVD-0017262,COC(=O)CCc1nocc1CNCC1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,MAT-POS-61f37a1a-11,COC(=O)CCC1=NOC=C1CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45,COC(=O)CCc1nocc1CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,shipment_SMILES,2.51,2.51,,1,5.6
CVD-0017261,COC(=O)c1cnc(Cn2ccc(CNCC3(CCOc4ccc(Cl)cc34)C(=O)Nc3cncc4ccccc34)n2)cn1,1,MAT-POS-61f37a1a-10,COC(=O)C=1C=NC(CN2C=CC(CNCC3(CCOC=4C=CC(Cl)=CC43)C(=O)NC=5C=NC=C6C=CC=CC56)=N2)=CN1,COC(=O)c1cnc(Cn2ccc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)n2)cn1,shipment_SMILES,3.09,3.09,,1,5.5
CVD-0017260,Clc1ccc2OCCC(CNCc3cnc(nc3)N3CCOCC3)(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-61f37a1a-9,ClC=1C=CC=2OCCC(CNCC=3C=NC(=NC3)N4CCOCC4)(C(=O)NC=5C=NC=C6C=CC=CC56)C2C1,O=C(Nc1cncc2ccccc12)C1(CNCc2cnc(N3CCOCC3)nc2)CCOc2ccc(Cl)cc21,shipment_SMILES,14.3,14.3,,1,4.8
CVD-0017259,Cc1nn(C)c(N2CCOCC2)c1CNCC1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,MAT-POS-61f37a1a-8,CC1=NN(C)C(N2CCOCC2)=C1CNCC3(CCOC=4C=CC(Cl)=CC43)C(=O)NC=5C=NC=C6C=CC=CC56,Cc1nn(C)c(N2CCOCC2)c1CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,shipment_SMILES,9.57,9.57,,1,5.0
CVD-0017258,Clc1ccc2OCCC(CNCc3cn(CC4CCOC4)nn3)(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-61f37a1a-7,ClC=1C=CC=2OCCC(CNCC3=CN(CC4CCOC4)N=N3)(C(=O)NC=5C=NC=C6C=CC=CC56)C2C1,O=C(Nc1cncc2ccccc12)C1(CNCc2cn(CC3CCOC3)nn2)CCOc2ccc(Cl)cc21,shipment_SMILES,5.98,5.98,,1,5.2
CVD-0017257,COc1cc(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)cc(OC)c1OCC(N)=O,1,MAT-POS-61f37a1a-6,COC=1C=C(CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)C=C(OC)C1OCC(=O)N,COc1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc(OC)c1OCC(N)=O,shipment_SMILES,12.1,12.1,,1,4.9
CVD-0017256,Cn1cc(CN2CC(C(=O)Nc3cncc4ccc(F)cc34)c3cc(Cl)ccc3C2)nn1,1,MAT-POS-61f37a1a-5,CN1C=C(CN2CC(C(=O)NC=3C=NC=C4C=CC(F)=CC34)C=5C=C(Cl)C=CC5C2)N=N1,Cn1cc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)nn1,shipment_SMILES,0.914,0.914,,1,6.0
CVD-0017255,Cn1nnc(CNC(=O)OC(C)(C)C)c1CNCC1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,MAT-POS-61f37a1a-4,CN1N=NC(CNC(=O)OC(C)(C)C)=C1CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45,Cn1nnc(CNC(=O)OC(C)(C)C)c1CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,shipment_SMILES,3.49,3.49,,1,5.5
CVD-0017254,Clc1ccc2OCCC(CNCCN3C(=O)c4ccccc4C3=O)(C(=O)Nc3cncc4ccccc34)c2c1,1,MAT-POS-61f37a1a-3,ClC=1C=CC=2OCCC(CNCCN3C(=O)C=4C=CC=CC4C3=O)(C(=O)NC=5C=NC=C6C=CC=CC56)C2C1,O=C1c2ccccc2C(=O)N1CCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,shipment_SMILES,14.3,14.3,,1,4.8
CVD-0017253,O[C@@H]1CCC[C@H]1S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-61f37a1a-2,"O[C@@H]1CCC[C@H]1S(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2 |&1:1,5,r|","O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)[C@@H]2CCC[C@H]2O)Cc2ccc(Cl)cc21 |&1:19,23|",shipment_SMILES,0.146,0.137,0.012,2,6.9
CVD-0017253,O[C@@H]1CCC[C@H]1S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-61f37a1a-2,"O[C@@H]1CCC[C@H]1S(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2 |&1:1,5,r|","O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)[C@@H]2CCC[C@H]2O)Cc2ccc(Cl)cc21 |&1:19,23|",shipment_SMILES,0.129,0.137,0.012,2,6.9
CVD-0017252,CC(C)(C)OC(=O)NC(CCO)CNCC1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,MAT-POS-61f37a1a-1,CC(C)(C)OC(=O)NC(CCO)CNCC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34,CC(C)(C)OC(=O)NC(CCO)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,shipment_SMILES,2.17,2.17,,1,5.7
CVD-0017235,Clc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc34)cncc2s1,1,MAT-POS-14f31916-5,ClC1=CC=2C(NC(=O)C3CCOC=4C=CC(Cl)=CC34)=CN=CC2S1,O=C(Nc1cncc2sc(Cl)cc12)C1CCOc2ccc(Cl)cc21,shipment_SMILES,1.03,1.03,,1,6.0
CVD-0017234,Cc1nc2c(NC(=O)C3CCOc4ccc(Cl)cc34)cncc2s1,1,MAT-POS-14f31916-4,CC1=NC=2C(NC(=O)C3CCOC=4C=CC(Cl)=CC34)=CN=CC2S1,Cc1nc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,shipment_SMILES,3.23,3.23,,1,5.5
CVD-0017233,CNC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc34)cncc2s1,1,MAT-POS-14f31916-3,CNC(=O)C1=CC=2C(NC(=O)C3CCOC=4C=CC(Cl)=CC34)=CN=CC2S1,CNC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,shipment_SMILES,0.571,0.571,,1,6.2
CVD-0017232,NC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc34)cncc2s1,1,MAT-POS-14f31916-2,NC(=O)C1=CC=2C(NC(=O)C3CCOC=4C=CC(Cl)=CC34)=CN=CC2S1,NC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,shipment_SMILES,0.761,0.761,,1,6.1
CVD-0017231,Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc34)cncc2s1,1,MAT-POS-14f31916-1,CC1=CC=2C(NC(=O)C3CCOC=4C=CC(Cl)=CC34)=CN=CC2S1,Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,shipment_SMILES,,0.228,,1,6.6
CVD-0017229,CS(=O)(=O)N1CC(C(=O)Nc2cncc3CCCCc23)c2cc(Cl)ccc2C1,1,ALP-POS-e6e0c683-3,CS(=O)(=O)N1CC(C(=O)NC=2C=NC=C3CCCCC23)C=4C=C(Cl)C=CC4C1,CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3c2CCCC3)C1,shipment_SMILES,0.642,0.642,,1,6.2
CVD-0017225,CNS(=O)(=O)c1ccc2c(NC(=O)C3(CCOc4ccc(Cl)cc34)OC)cncc2c1,1,EDJ-MED-6bf93aa8-1,CNS(=O)(=O)C=1C=CC=2C(NC(=O)C3(CCOC=4C=CC(Cl)=CC43)OC)=CN=CC2C1,CNS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1,shipment_SMILES,0.767,0.767,,1,6.1
CVD-0017219,Clc1ccc2c(c1)C(CCS2(=O)=O)C(=O)Nc1cncc2cc(Cl)ccc12,1,EDJ-MED-b7309adf-2,ClC=1C=CC2=C(C1)C(CCS2(=O)=O)C(=O)NC=3C=NC=C4C=C(Cl)C=CC34,O=C(Nc1cncc2cc(Cl)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,0.838,0.838,,1,6.1
CVD-0017218,Fc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-b7309adf-1,FC=1C=CC=2C(NC(=O)C3CCS(=O)(=O)C=4C=CC(Cl)=CC34)=CN=CC2C1,O=C(Nc1cncc2cc(F)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21,shipment_SMILES,0.770,0.77,,1,6.1
CVD-0017215,CS(=O)(=O)c1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc34)cncc2c1,1,EDJ-MED-93390d0c-2,CS(=O)(=O)C=1C=CC=2C(NC(=O)C3CCS(=O)(=O)C=4C=CC(Cl)=CC34)=CN=CC2C1,CS(=O)(=O)c1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1,shipment_SMILES,0.744,0.744,,1,6.1
CVD-0017209,Cn1cc(cn1)N1CCC(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)C1,1,MAT-POS-5f1400cf-1,CN1C=C(C=N1)N2CCC(CNCC3(CCOC=4C=CC(Cl)=CC43)C(=O)NC=5C=NC=C6C=CC=CC56)C2,Cn1cc(N2CCC(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1,shipment_SMILES,5.37,5.37,,1,5.3
CVD-0017208,CN(CCO)c1ccc(CNCC2(CCOc3ccc(Cl)cc23)C(=O)Nc2cncc3ccccc23)cn1,1,MAT-POS-5f1400cf-2,CN(CCO)C=1C=CC(CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)=CN1,CN(CCO)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1,shipment_SMILES,4.36,4.36,,1,5.4
CVD-0017195,CNS(=O)(=O)c1ccc2cncc(NC(=O)C3(CCOc4ccc(Cl)cc34)OC)c2c1,1,EDG-MED-10fcb19e-3,CNS(=O)(=O)C=1C=CC=2C=NC=C(NC(=O)C3(CCOC=4C=CC(Cl)=CC43)OC)C2C1,CNS(=O)(=O)c1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1,shipment_SMILES,0.594,0.594,,1,6.2
CVD-0017193,COC1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccc(NS(C)(=O)=O)cc12,1,EDG-MED-10fcb19e-1,COC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC(NS(=O)(=O)C)=CC34,COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21,shipment_SMILES,0.145,0.145,,1,6.8
CVD-0017159,CC1CNCCN1CCO,1,MAT-POS-162a9720-14,CC1CNCCN1CCO,CC1CNCCN1CCO,shipment_SMILES,,,,,
CVD-0017158,COCCn1ccc(Br)cc1=O,1,MAT-POS-162a9720-13,COCCN1C=CC(Br)=CC1=O,COCCn1ccc(Br)cc1=O,shipment_SMILES,,,,,
CVD-0017157,O=S1(=O)CCN(Cc2ccco2)CC1,1,MAT-POS-162a9720-12,O=S1(=O)CCN(CC2=CC=CO2)CC1,O=S1(=O)CCN(Cc2ccco2)CC1,shipment_SMILES,,,,,
CVD-0017156,COc1ccc(cc1)C(=O)NCC(N)=O,1,MAT-POS-162a9720-11,COC=1C=CC(=CC1)C(=O)NCC(=O)N,COc1ccc(C(=O)NCC(N)=O)cc1,shipment_SMILES,,,,,
CVD-0017155,Fc1ccc(Cn2cnc3ccccc23)cc1,1,MAT-POS-162a9720-10,FC=1C=CC(CN2C=NC=3C=CC=CC23)=CC1,Fc1ccc(Cn2cnc3ccccc32)cc1,shipment_SMILES,,,,,
CVD-0017154,CC(C)(O)CNC(=O)CCl,1,MAT-POS-162a9720-9,CC(C)(O)CNC(=O)CCl,CC(C)(O)CNC(=O)CCl,shipment_SMILES,,,,,
CVD-0017153,CC1CCN(Cc2c[nH]c3ccccc23)CC1,1,MAT-POS-162a9720-8,CC1CCN(CC2=CNC=3C=CC=CC23)CC1,CC1CCN(Cc2c[nH]c3ccccc23)CC1,shipment_SMILES,,,,,
CVD-0017152,Nc1cccc(OCc2ccccc2)c1,1,MAT-POS-162a9720-7,NC=1C=CC=C(OCC=2C=CC=CC2)C1,Nc1cccc(OCc2ccccc2)c1,shipment_SMILES,,,,,
CVD-0017151,ClCC(=O)NC1CCOc2ccccc12,1,MAT-POS-162a9720-6,ClCC(=O)NC1CCOC=2C=CC=CC12,O=C(CCl)NC1CCOc2ccccc21,shipment_SMILES,,,,,
CVD-0017150,[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCl,1,MAT-POS-162a9720-5,[O-][N+](=O)C=1C=CC(=CC1)N2CCN(CC2)C(=O)CCl,O=C(CCl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,shipment_SMILES,,,,,
CVD-0017149,Fc1ccc(cc1)N1CCN(CC1)C(=O)CCl,1,MAT-POS-162a9720-4,Cl.FC=1C=CC(=CC1)N2CCN(CC2)C(=O)CCl,Cl.O=C(CCl)N1CCN(c2ccc(F)cc2)CC1,shipment_SMILES,,,,,
CVD-0017148,Brc1ccc2CC(=O)Nc2c1,1,MAT-POS-162a9720-3,BrC=1C=CC=2CC(=O)NC2C1,O=C1Cc2ccc(Br)cc2N1,shipment_SMILES,,,,,
CVD-0017147,FC(F)(F)c1cccc(c1)N1CCN(CC1)C(=O)CCl,1,MAT-POS-162a9720-2,FC(F)(F)C=1C=CC=C(C1)N2CCN(CC2)C(=O)CCl,O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1,shipment_SMILES,,,,,
CVD-0017146,CC(N)c1cn(nn1)-c1ccccc1,1,MAT-POS-162a9720-1,CC(N)C1=CN(N=N1)C=2C=CC=CC2,CC(N)c1cn(-c2ccccc2)nn1,shipment_SMILES,,,,,
CVD-0017145,Fc1ccc2cncc(NC(=O)[C@H]3CCOc4cc(F)c(Cl)cc34)c2c1,1,MAT-POS-ec6d90b7-7,"FC=1C=CC=2C=NC=C(NC(=O)[C@H]3CCOC=4C=C(F)C(Cl)=CC34)C2C1 |o1:12,r|",O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21 |o1:14|,shipment_SMILES,0.240,0.254,0.122,3,6.6
CVD-0017145,Fc1ccc2cncc(NC(=O)[C@H]3CCOc4cc(F)c(Cl)cc34)c2c1,1,MAT-POS-ec6d90b7-7,"FC=1C=CC=2C=NC=C(NC(=O)[C@H]3CCOC=4C=C(F)C(Cl)=CC34)C2C1 |o1:12,r|",O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21 |o1:14|,shipment_SMILES,0.382,0.254,0.122,3,6.6
CVD-0017145,Fc1ccc2cncc(NC(=O)[C@H]3CCOc4cc(F)c(Cl)cc34)c2c1,1,MAT-POS-ec6d90b7-7,"FC=1C=CC=2C=NC=C(NC(=O)[C@H]3CCOC=4C=C(F)C(Cl)=CC34)C2C1 |o1:12,r|",O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21 |o1:14|,shipment_SMILES,0.140,0.254,0.122,3,6.6
CVD-0017144,COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1,1,MAT-POS-ec6d90b7-6,"COC=1C=CC=2C=NC=C(NC(=O)[C@H]3CCNC=4C=C(Cl)C(Cl)=CC34)C2C1 |o1:13,r|",COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1 |o1:13|,shipment_SMILES,0.0536,< 0.0620,0.0177,3,> 7.2
CVD-0017144,COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1,1,MAT-POS-ec6d90b7-6,"COC=1C=CC=2C=NC=C(NC(=O)[C@H]3CCNC=4C=C(Cl)C(Cl)=CC34)C2C1 |o1:13,r|",COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1 |o1:13|,shipment_SMILES,0.0823,< 0.0620,0.0177,3,> 7.2
CVD-0017144,COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1,1,MAT-POS-ec6d90b7-6,"COC=1C=CC=2C=NC=C(NC(=O)[C@H]3CCNC=4C=C(Cl)C(Cl)=CC34)C2C1 |o1:13,r|",COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1 |o1:13|,shipment_SMILES,< 0.0500,< 0.0620,0.0177,3,> 7.2
CVD-0017143,Fc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1,1,MAT-POS-ec6d90b7-5,"FC=1C=CC=2C=NC=C(NC(=O)[C@H]3CCNC=4C=C(Cl)C(Cl)=CC34)C2C1 |o1:12,r|",O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21 |o1:14|,shipment_SMILES,0.182,0.167,0.0642,4,6.8
CVD-0017143,Fc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1,1,MAT-POS-ec6d90b7-5,"FC=1C=CC=2C=NC=C(NC(=O)[C@H]3CCNC=4C=C(Cl)C(Cl)=CC34)C2C1 |o1:12,r|",O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21 |o1:14|,shipment_SMILES,0.145,0.167,0.0642,4,6.8
CVD-0017143,Fc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1,1,MAT-POS-ec6d90b7-5,"FC=1C=CC=2C=NC=C(NC(=O)[C@H]3CCNC=4C=C(Cl)C(Cl)=CC34)C2C1 |o1:12,r|",O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21 |o1:14|,shipment_SMILES,0.248,0.167,0.0642,4,6.8
CVD-0017143,Fc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1,1,MAT-POS-ec6d90b7-5,"FC=1C=CC=2C=NC=C(NC(=O)[C@H]3CCNC=4C=C(Cl)C(Cl)=CC34)C2C1 |o1:12,r|",O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21 |o1:14|,shipment_SMILES,0.0951,0.167,0.0642,4,6.8
CVD-0017142,CO[C@@]1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccc(F)cc12,1,MAT-POS-ec6d90b7-4,"CO[C@@]1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC(F)=CC34 |o1:2,r|",CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21 |o1:2|,shipment_SMILES,23.3,23.3,,1,4.6
CVD-0017141,Fc1cc2OCC[C@H](C(=O)Nc3cncc4ccncc34)c2cc1Cl,1,MAT-POS-ec6d90b7-3,"FC=1C=C2OCC[C@H](C(=O)NC=3C=NC=C4C=CN=CC34)C2=CC1Cl |o1:7,r|",O=C(Nc1cncc2ccncc12)[C@H]1CCOc2cc(F)c(Cl)cc21 |o1:13|,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017140,Clc1ccc2OCC[C@@]3(OC(=O)N(C3=O)c3cncc4ccccc34)c2c1,1,MAT-POS-ec6d90b7-2,"ClC=1C=CC=2OCC[C@@]3(OC(=O)N(C3=O)C=4C=NC=C5C=CC=CC45)C2C1 |o1:8,r|",O=C1O[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12 |o1:3|,shipment_SMILES,> 99.5,> 99.5,,1,< 4.0
CVD-0017139,Clc1ccc2OCC[C@]3(OC(=O)N(C3=O)c3cncc4ccccc34)c2c1,1,MAT-POS-ec6d90b7-1,"ClC=1C=CC=2OCC[C@]3(OC(=O)N(C3=O)C=4C=NC=C5C=CC=CC45)C2C1 |o1:8,r|",O=C1O[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12 |o1:3|,shipment_SMILES,> 9.95,80.9,,1,4.1
CVD-0017139,Clc1ccc2OCC[C@]3(OC(=O)N(C3=O)c3cncc4ccccc34)c2c1,1,MAT-POS-ec6d90b7-1,"ClC=1C=CC=2OCC[C@]3(OC(=O)N(C3=O)C=4C=NC=C5C=CC=CC45)C2C1 |o1:8,r|",O=C1O[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12 |o1:3|,shipment_SMILES,80.9,80.9,,1,4.1
CVD-0017074,CN(C)C(=O)COCC1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12,1,MAT-POS-fc9ede84-1,CN(C)C(=O)COCC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34,CN(C)C(=O)COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,shipment_SMILES,0.652,0.652,,1,6.2
CVD-0017066,CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2C1,1,MAT-POS-64942dd0-3,CS(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C(F)=CC4C1,CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.258,0.258,,1,6.6
CVD-0017033,CS(=O)(=O)N1CC(C(=O)Nc2cncc3cccc(F)c23)c2cc(Cl)ccc2C1,1,EDJ-MED-d1555997-1,CS(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=C(F)C23)C=4C=C(Cl)C=CC4C1,CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(F)c23)C1,shipment_SMILES,0.951,0.951,,1,6.0
CVD-0017032,Clc1ccc2C3CCC(O3)(C(=O)Nc3cncc4ccccc34)c2c1,1,RAL-THA-eb6cb89c-2,ClC=1C=CC=2C3CCC(O3)(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1,O=C(Nc1cncc2ccccc12)C12CCC(O1)c1ccc(Cl)cc12,shipment_SMILES,11.1,11.1,,1,5.0
CVD-0017026,COC1(CCCN(C1=O)c1cncc2ccccc12)c1cccc(Cl)c1,1,ALP-UNI-dbb9503d-2,COC1(CCCN(C1=O)C=2C=NC=C3C=CC=CC23)C=4C=CC=C(Cl)C4,COC1(c2cccc(Cl)c2)CCCN(c2cncc3ccccc23)C1=O,shipment_SMILES,2.08,2.08,,1,5.7
CVD-0017025,COC1(CCN(C1=O)c1cncc2ccccc12)c1cccc(Cl)c1,1,ALP-UNI-dbb9503d-1,COC1(CCN(C1=O)C=2C=NC=C3C=CC=CC23)C=4C=CC=C(Cl)C4,COC1(c2cccc(Cl)c2)CCN(c2cncc3ccccc23)C1=O,shipment_SMILES,0.467,0.467,,1,6.3
CVD-0016993,COC1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccncc12,1,MAT-POS-a5ef2d74-3,COC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CN=CC34,COC1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21,shipment_SMILES,0.832,0.832,,1,6.1
CVD-0016992,COC1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccc(F)cc12,1,MAT-POS-a5ef2d74-2,COC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC(F)=CC34,COC1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21,shipment_SMILES,0.246,0.246,,1,6.6
CVD-0016991,Fc1cc2OCCC(C(=O)Nc3cncc4ccncc34)c2cc1Cl,1,MAT-POS-a5ef2d74-1,FC=1C=C2OCCC(C(=O)NC=3C=NC=C4C=CN=CC34)C2=CC1Cl,O=C(Nc1cncc2ccncc12)C1CCOc2cc(F)c(Cl)cc21,shipment_SMILES,1.10,1.1,,1,6.0
CVD-0016934,Cn1cncc1C(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-41,CN1C=NC=C1C(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,Cn1cncc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.224,0.224,,1,6.7
CVD-0016933,Cn1nccc1C(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-40,CN1N=CC=C1C(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,Cn1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.166,0.156,0.0145,2,6.8
CVD-0016933,Cn1nccc1C(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-40,CN1N=CC=C1C(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,Cn1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.145,0.156,0.0145,2,6.8
CVD-0016932,Cc1nocc1C(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-39,CC1=NOC=C1C(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,Cc1nocc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.168,0.168,,1,6.8
CVD-0016931,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)C(=O)c1ncco1,1,MAT-POS-4223bc15-38,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)C(=O)C5=NC=CO5,O=C(Nc1cncc2ccccc12)C1CN(C(=O)c2ncco2)Cc2ccc(Cl)cc21,shipment_SMILES,0.918,0.918,,1,6.0
CVD-0016930,Cn1nncc1C(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-37,CN1N=NC=C1C(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,Cn1nncc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.397,0.397,,1,6.4
CVD-0016929,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)C(=O)c1cnco1,1,MAT-POS-4223bc15-36,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)C(=O)C5=CN=CO5,O=C(Nc1cncc2ccccc12)C1CN(C(=O)c2cnco2)Cc2ccc(Cl)cc21,shipment_SMILES,1.07,1.07,,1,6.0
CVD-0016926,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)C(=O)CC#N,1,MAT-POS-4223bc15-33,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)C(=O)CC#N,N#CCC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.204,0.204,,1,6.7
CVD-0016924,Cn1ncc(n1)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-31,CN1N=CC(=N1)S(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,Cn1ncc(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)n1,shipment_SMILES,0.268,0.268,,1,6.6
CVD-0016923,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)c1ncc[nH]1,1,MAT-POS-4223bc15-30,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)C5=NC=CN5,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2ncc[nH]2)Cc2ccc(Cl)cc21,shipment_SMILES,0.217,0.217,,1,6.7
CVD-0016921,COCCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-28,COCCN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,COCCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,2.26,2.26,,1,5.6
CVD-0016919,FC(F)(F)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-26,FC(F)(F)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,O=C(Nc1cncc2ccccc12)C1CN(CC(F)(F)F)Cc2ccc(Cl)cc21,shipment_SMILES,3.41,3.41,,1,5.5
CVD-0016918,NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-25,NC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.130,0.119,0.0107,3,6.9
CVD-0016918,NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-25,NC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.118,0.119,0.0107,3,6.9
CVD-0016918,NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-25,NC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.109,0.119,0.0107,3,6.9
CVD-0016917,CN(C)C(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-24,CN(C)C(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CN(C)C(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.896,0.896,,1,6.0
CVD-0016916,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-23,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.0886,0.079,0.0137,2,7.1
CVD-0016916,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-23,CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.0693,0.079,0.0137,2,7.1
CVD-0016915,COC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-22,COC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,COC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,1.55,1.55,,1,5.8
CVD-0016914,OC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-21,Cl.OC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,Cl.O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,8.43,8.43,,1,5.1
CVD-0016913,CN(C)C(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-18,CN(C)C(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1,CN(C)C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,shipment_SMILES,0.275,0.275,,1,6.6
CVD-0016912,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)C(=O)C1CC1,1,MAT-POS-4223bc15-17,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)C(=O)C5CC5,O=C(Nc1cncc2ccccc12)C1CN(C(=O)C2CC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.487,0.487,,1,6.3
CVD-0016911,OCC1CCCN1S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-16,OCC1CCCN1S(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCCC2CO)Cc2ccc(Cl)cc21,shipment_SMILES,1.14,1.14,,1,5.9
CVD-0016910,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)C1CNC1,1,MAT-POS-4223bc15-15,Cl.ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)C5CNC5,Cl.O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CNC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.274,0.274,,1,6.6
CVD-0016909,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CNC1,1,MAT-POS-4223bc15-14,Cl.ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5CNC5,Cl.O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CNC2)Cc2ccc(Cl)cc21,shipment_SMILES,0.135,0.135,,1,6.9
CVD-0016907,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCC1)C#N,1,MAT-POS-4223bc15-12,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCC1,shipment_SMILES,0.0634,0.06,0.00489,2,7.2
CVD-0016907,Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCC1)C#N,1,MAT-POS-4223bc15-12,ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)S(=O)(=O)CC5(CCC5)C#N,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCC1,shipment_SMILES,0.0565,0.06,0.00489,2,7.2
CVD-0016906,CC1CCN(C1)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1,1,MAT-POS-4223bc15-11,CC1CCN(C1)S(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2,CC1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,shipment_SMILES,0.0523,0.0516,0.001,2,7.3