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Added csv files created from smi/class.

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commit ca645c230302413c64533abb6b9e5574169634e4 1 parent c68a46f
@davor authored
Showing with 910 additions and 0 deletions.
  1. +413 −0 bloodbarr.alt.csv
  2. +232 −0 nctrer.csv
  3. +265 −0 yoshida.csv
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413 bloodbarr.alt.csv
@@ -0,0 +1,413 @@
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265 yoshida.csv
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+c12cc(ccc1NC(CN=C2c1ccccc1Cl)=O)[N+]([O-])=O, 1
+c1(c(cccc1Cl)Cl)NC=1NCCN1, 1
+O=[P@]1(NCCCO1)N(CCCl)CCCl, 1
+C=1(c2ccccc2)c2c(NC(CN1)=O)ccc(c2)Cl, 1
+C=1(c2ccccc2)c2c(N(C(CN1)=O)C)ccc(c2)Cl, 1
+c12ccc(cc1S(NC(C)=N2)(=O)=O)Cl, 1
+N12[C@@H](C(S[C@@H]2[C@@H](C1=O)NC(c1c(c2c(cccc2Cl)Cl)noc1C)=O)(C)C)C(O)=O, 1
+c1(ccccc1OC[C@@H](CNC(C)(C)CC)O)C(CCc1ccccc1)=O, 1
+C(C)O, 1
+C1([C@](C)(CC)CC(N1)=O)=O, 1
+c1(cc(ccc1OCC(F)(F)F)OCC(F)(F)F)C(NC[C@@H]1CCCCN1)=O, 1
+c1(ccc(cc1F)[C@H](C)C(O)=O)c1ccccc1, 1
+c1(ccc(cc1F)F)C(Cn1cncn1)(Cn1cncn1)O, 1
+c1(c(cnc([nH]1)=O)F)N, 1
+c12cc(ccc1N(C)C(CN=C2c1ccccc1F)=O)[N+]([O-])=O, 1
+c1(cc(ccc1C)C)OCCCC(C)(C)C(O)=O, 1
+c1(cc(ccc1OC)Cl)C(NCCc1ccc(cc1)S(NC(NC1CCCCC1)=O)(=O)=O)=O, 1
+c1(ccc(cc1)CCNC(c1cnc(C)cn1)=O)S(NC(NC1CCCCC1)=O)(=O)=O, 1
+C=1([C@]2(C)C(NC(N(C2=O)C)=O)=O)CCCCC1, 1
+c1(ccc(cc1)CC(C)C)[C@H](C)C(O)=O, 1
+c12ccc(cc1c(CC(O)=O)c(C)n2C(c1ccc(cc1)Cl)=O)OC, 1
+c1(ccncc1)C(NN)=O, 1
+C1[C@H]([C@@H]2[C@H]([C@@H](CO2)O[N+]([O-])=O)O1)O[N+]([O-])=O, 1
+C1[C@H]([C@@H]2[C@H]([C@@H](CO2)O[N+]([O-])=O)O1)O, 1
+c1(cccc(c1)[C@H](C)C(O)=O)C(c1ccccc1)=O, 1
+C=1(c2c(NC([C@H](N1)O)=O)ccc(c2)Cl)c1ccccc1Cl, 1
+c1(cc(cc(c1N)Cl)[C@@H](CNC(C)(C)C)O)C(F)(F)F, 1
+C(C[C@H](C)N(C)C)(c1ccccc1)(c1ccccc1)C(CC)=O, 1
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+n1(CCO)c(cnc1C)[N+]([O-])=O, 1
+c1(c(cccc1C)C)OC[C@@H](C)N, 1
+c12ccc(cc2ccc(c1)[C@H](C)C(O)=O)OC, 1
+N1(CC(NC1=O)=O)\N=C\c1ccc(o1)[N+]([O-])=O, 1
+[N+](\C=C(\NC)NCCSCc1csc(n1)CN(C)C)([O-])=O, 1
+c1(c2ccccc2)c(c2ccccc2)oc(CCC(O)=O)n1, 1
+c12cc(ccc1NC([C@@H](N=C2c1ccccc1)O)=O)Cl, 1
+C1(CC)(c2ccccc2)C(NC(NC1=O)=O)=O, 1
+N1(c2ccccc2)C(C(C(N1c1ccccc1)=O)CCCC)=O, 1
+C(Cc1ccccc1)(C(N)=O)C(N)=O, 1
+C1(c2ccccc2)(c2ccccc2)C(NC(N1)=O)=O, 1
+C1=2[C@@]([C@@H]3[C@H]([C@H]4CC[C@]([C@@]4(C[C@H]3O)C)(C(CO)=O)O)CC1)(C)C=CC(C2)=O, 1
+C1=2[C@@]([C@@H]3[C@H]([C@H]4CC[C@]([C@@]4(CC3=O)C)(C(CO)=O)O)CC1)(C)C=CC(C2)=O, 1
+C1(CC)(c2ccccc2)C(NCNC1=O)=O, 1
+c1(ccc(cc1)C(O)=O)S(N(CCC)CCC)(=O)=O, 1
+C1(CCCNC)c2c(C=Cc3c1cccc3)cccc2, 1
+c12cc(ccc2nccc1[C@@H]([C@@H]1C[C@@H]2[C@H](C[N@]1CC2)C=C)O)OC, 1
+c1(C(O)=O)c(cccc1)O, 1
+c1(ccc(cc1)N)S(Nc1ncccn1)(=O)=O, 1
+c1(ccc(cc1)N)S(Nc1cc(C)on1)(=O)=O, 1
+N1(c2ccccc2)C(C(C(N1c1ccccc1)=O)CC[S@](c1ccccc1)=O)=O, 1
+c1(ccc(cc1)N)S(Nc1c(C)c(C)no1)(=O)=O, 1
+c12cc(ccc1N(C)C([C@@H](N=C2c1ccccc1)O)=O)Cl, 1
+C1[C@@H]2[C@H](C(=C(N(S2(=O)=O)C)C(Nc2ccccn2)=O)O)SC1, 1
+c12c([nH]cn2)n(C)c(n(C)c1=O)=O, 1
+c1(c(cccc1C)C)NC([C@@H](C)N)=O, 1
+c1(ccc(cc1)C)S(NC(NCCCC)=O)(=O)=O, 1
+c1(ccc(n1C)CC(O)=O)C(c1ccc(C)cc1)=O, 1
+n12ccccc1nn(CCCN1CCN(CC1)c1cccc(c1)Cl)c2=O, 1
+c1(Cc2cnc(nc2N)N)cc(c(c(c1)OC)OC)OC, 1
+C(CCC)(CCC)C(O)=O, 1
+c1([C@H](CC(C)=O)c2ccccc2)c(c2ccccc2oc1=O)O, 1
+n1([C@@H]2CC[C@H](O2)CO)ccc(nc1=O)N, 1
+C1=2[C@@]([C@@H]3[C@H]([C@@H]4[C@@](C)(C[C@H]3O)[C@@]3([C@H](C4)O[C@H](O3)CCC)C(CO)=O)CC1)(C)C=CC(C2)=O, 0
+c1(cc(cc(c1)O)O)[C@@H](CN[C@H](C)Cc1ccc(cc1)O)O, 0
+n12c3c(C(N(Cc1c(C(=O)OCC)nc2)C)=O)cc(cc3)F, 0
+C([C@@H]1[C@@](CCCC1)(c1cccc(c1)OC)O)N(C)C, 0
+c1(cc(cc(c1)O)O)[C@@H](CNC(C)C)O, 0
+c1(ccc(c(c1)O)O)[C@@H]([C@H]1CCCCN1)O, 0
+c12c3cccc2[nH]cc1C[C@H]1[C@H]3C[C@@H](C[N@@]1C)NC(N(CC)CC)=O, 0
+c1(c2c(sc1c1ccc(cc1)O)cc(cc2)O)C(c1ccc(cc1)OCCN1CCCCC1)=O, 0
+C1[C@@]23c4c(N([C@H]2[C@@H]2C[C@@H]5[C@@H]([C@@H]1[N@]2[C@@H]([C@H]5CC)O)[C@H]3O)C)cccc4, 0
+C1(C[C@@H]2N([C@H](C1)CC2)C)OC([C@@H](c1ccccc1)CO)=O, 0
+c12c3ccccc3[nH]c1cccc2OC[C@@H](CNCCOc1ccccc1OC)O, 0
+c12c(c(ccc1nsn2)Cl)NC=1NCCN1, 0
+c12cc(ccc2[nH]cc1CCN(C)C)Cn1cncn1, 0
+c1(c2ccc(cc2)F)c2ccccc2n(C(C)C)c1\C=C\[C@@H](C[C@@H](CC(O)=O)O)O, 0
+c12ccccc1cccc2C[N@](C)C\C=C\C#CC(C)(C)C, 0
+c1(c(N)nc(c(n1)Cl)N)C(NC(N)=[NH2])=O, 1
+c1(cccc(c1N)CC([O-])=O)C(c1ccc(cc1)Br)=O, 1
+c1(C[C@H](C)NCC)cccc(c1)C(F)(F)F, 1
+c12c(ncc(CN(C)c3ccc(cc3)C(N[C@@H](CCC(O)=O)C(O)=O)=O)n2)nc(N)nc1N, 1
+c12[C@H]([C@@](CCc2cc(cc1)F)(CC[N@](C)CCCc1[nH]c2ccccc2n1)OC(COC)=O)C(C)C, 1
+C=1(c2c(Nc3c(N1)cccc3)sc(c2)C)N1CCN(C)CC1, 1
+C(Oc1ccc2c(c1)sc(n2)N)(F)(F)F, 1
+c1(C2CCN(CC2)CCc2c(C)nc3CCCCn3c2=O)c2ccc(cc2on1)F, 1
+n1([C@H]2C[C@@H]([C@@H](CO)O2)N=[N+]=[N-])cc(c([nH]c1=O)=O)C, 1
+c12[C@](CCCN(C)C)(c3ccc(cc3)F)OCc2cc(cc1)C#N, 1
+c1(CCN[C@H](C)CCc2ccc(cc2)O)ccc(c(c1)O)O, 1
+CCCCCN, 1
+N(C(N)=[NH2])C(Cc1c(cccc1Cl)Cl)=O, 1
+c1(c2cccc(c2Cl)Cl)c(N)nc(N)nn1, 1
+c12ccccc1nc([nH]2)[S@](Cc1c(C)c(ccn1)OCC(F)(F)F)=O, 1
+C1[C@@H]2[C@@H]([C@@H]3[C@](CC)(C1)[C@@](CC3)(C#C)O)CCC=1[C@H]2CCC(C1)=O, 1
+c1(cc(c([nH]c1C)=O)C#N)c1ccncc1, 1
+N1(C2CC2)c2c(C(Nc3c1nccc3C)=O)cccn2, 1
+c1([C@](CCCN2[C@H](C)CCC[C@H]2C)(c2ccccn2)O)ccccc1, 1
+c12CC[C@H](Cc1sc(N)n2)NCCC, 1
+C(C1CC1)(C1CC1)NC1=NCCO1, 1
+c12cc(c(cc1nc(N1CCN(CC1)C([C@H]1CCCO1)=O)nc2N)OC)OC, 1
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