ss-master: added logs

paper.md

@@ -218,7 +218,7 @@ An interesting observation from the present data is the ability of tools to hand
 documentation as a `C&1&1&1&1`. As shown in Table 2, this fails in both `RDKit` and `Indigo` indicating that improve handling of the `&` operator is required.
 
 <p align="center">
-  <img width="1000" height="750" src="images/figures/figure_5.jpeg">
+  <img width="1000" height="750" src="images/figures/figure_5.png">
   <i>Figure 6: Penalty Score distributions</i>
 </p>
 

tests/cgenff/global_chem_test/18/log/trial.log

@@ -0,0 +1,115 @@
+Compound Success: O(c1ccc(OC)cc1CCN)C , IUPAC Name: 2c-h
+Compound Success: CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C2=CC=CC=C2 , IUPAC Name: diampromideCompound Success: CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3 , IUPAC Name: 3-methylthiofentanyl
+Compound Success: CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Cl , IUPAC Name: mecloqualone
+
+Compound Success: CC(CC1=CC2=C(C=C1)OCO2)N , IUPAC Name: 3,4-methylenedioxyamphetamine
+Compound Success: C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CC(=O)C5=CC=CC=C5 , IUPAC Name: levophenacylmorphan
+Compound Success: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4 , IUPAC Name: desomorphine
+Compound Success: COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)I)OC , IUPAC Name: 2c-i-nbome
+Compound Success: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C , IUPAC Name: heroin
+Compound Success: CC(=O)OC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C , IUPAC Name: acetyldihydrocodeine
+Compound Success: CN(C)CCC1=CNC2=C1C(=CC=C2)O , IUPAC Name: psilocyn
+Compound Success: COc2ccccc2CNCCc(cc1OC)c(OC)cc1Cl , IUPAC Name: 2c-c-nbome
+Compound Success: CCC(=O)N(C1CCN(CC1)CC(C2=CC=CS2)O)C3=CC=CC=C3 , IUPAC Name: beta-hydroxythiofentanyl
+Compound Success: CCC(=O)OC1(CCN(CC1CC=C)C)C2=CC=CC=C2 , IUPAC Name: allylprodine
+Compound Success: CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C , IUPAC Name: methaqualone
+Compound Success: CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C , IUPAC Name: lysergicaciddiethylamide
+Compound Success: C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O)[O-] , IUPAC Name: codeine-n-oxide
+Compound Success: CCC(=O)C(CC(C)N1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: phenadoxone
+Compound Success: CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: acetylfentanyl
+Compound Success: C(CC(=O)O)CO , IUPAC Name: gamma-hydroxybutyricacid
+Compound Success: COc1cc(CC)c(cc1CCN)OC , IUPAC Name: 2c-e
+Compound Success: CC(CC1=CC2=C(C(=C1)OC)OCO2)N , IUPAC Name: 5-methoxy-3,4-methylenedioxy-amphetamine
+Compound Success: CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O , IUPAC Name: n-methyl-3-piperidylbenzilate
+Compound Success: CC(CC1=CC2=C(C=C1)OCO2)NO , IUPAC Name: n-hydroxy-3,4-methylenedioxyamphetamine
+Compound Success: CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC(C(C)C)C(=O)N , IUPAC Name: ab-pinaca
+Compound Success: FCCCCCN1C=C(C(OC2=C(C=CC=C3)C3=CC=C2)=O)C4=CC=CC=C41 , IUPAC Name: nm2201
+Compound Success: CC1=CCC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C , IUPAC Name: methyldesorphine
+Compound Success: CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O , IUPAC Name: psilocybin
+Compound Success: CCOC(=O)C1(CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3 , IUPAC Name: phenoperidine
+Compound Success: O=C(N(C1=CC=CC=C1)C2CCN(CCC3=CC=CC=C3)CC2)OCC , IUPAC Name: fentanylcarbamate
+Compound Success: CCCCCn3c1ccccc1c(c3)C(=O)c4c2ccccc2c(OC)cc4 , IUPAC Name: jwh-081
+Compound Success: CC(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF , IUPAC Name: 5f-amb
+Compound Success: CC(C)(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F , IUPAC Name: mdmb-fubinaca
+Compound Success: CCCCCCCCCCCCCC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OCC6=CC=CC=C6)CCN3C , IUPAC Name: myrophine
+Compound Success: CC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O , IUPAC Name: cyprenorphine
+Compound Success: CN1CCC23C4C1CC5=C2C(=C(C=C5)OS(=O)(=O)C)OC3C(C=C4)O , IUPAC Name: morphinemethylsulfonate
+Compound Success: O=C(CC)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC=C(C)C=C3 , IUPAC Name: para-methylfentanylCompound Success: CC(CC1=CC(=C(C(=C1)OC)OC)OC)N , IUPAC Name: 3,4,5-trimethoxyamphetamine
+
+Compound Success: CCC1CN(CCC1(C2=CC=CC=C2)OC(=O)CC)C , IUPAC Name: alphameprodine
+Compound Success: C1CN(CCC1N(C2=CC=CC=C2)C(=O)C3=CC=CO3)CCC4=CC=CC=C4 , IUPAC Name: furanylfentanyl
+Compound Success: CC(CC1=CC=CC=C1)N2CCC(CC2)N(C3=CC=CC=C3)C(=O)C , IUPAC Name: acetyl-alpha-methylfentanyl
+Compound Success: C1CCC(CC1)(C2=CC=CS2)N3CCCCC3 , IUPAC Name: thiophene-phencyclidine
+Compound Success: C1CC1C(=O)N(C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=CC=C4 , IUPAC Name: cyclopropylfentanyl
+Compound Success: c1ccccc1C3(N2CCCC2)CCCCC3 , IUPAC Name: pyrrolidine-phencyclidine
+Compound Success: FC1=CC=CC(=C1)C(C(C)NC)=O , IUPAC Name: 3-fmc
+Compound Success: CCCC(C(=O)C1=CC=CC=C1)NC , IUPAC Name: pentedrone
+Compound Failed: C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O)C.[Br-] , IUPAC Name: morphinemethylbromide
+Compound Success: CCOC(=O)C1(CCN(CC1)CCN2CCOCC2)C3=CC=CC=C3 , IUPAC Name: morpheridine
+Compound Success: CCC(=O)OC1(CCCN(CC1C)C)C2=CC=CC=C2 , IUPAC Name: proheptazine
+Compound Success: CCC(CC1=CNC2=CC=CC=C21)N , IUPAC Name: alpha-ethyltryptamine
+Compound Success: CCC(=O)OC1(CC(N(CC1C)C)C)C2=CC=CC=C2 , IUPAC Name: trimeperidineCompound Success: Clc2ccccc2CC(=O)c1cn(CCCCC)c3ccccc13 , IUPAC Name: jwh-203
+
+Compound Success: CN1CCC23C4C1CC5=C2C(=C(C=C5)OCCN6CCOCC6)OC3C(C=C4)O , IUPAC Name: pholcodine
+Compound Success: O=C(CCC1=CC=CC=C1)N(C2CCN(CCC3=CC=CC=C3)CC2)C4=CC=CC=C4 , IUPAC Name: beta′-phenylfentanyl
+Compound Success: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC(=O)C6=CN=CC=C6 , IUPAC Name: nicocodeine
+Compound Success: FCCCCCN1C=C(C(C2C(C)(C)C2(C)C)=O)C3=C1C=CC=C3 , IUPAC Name: 5-fluoro-ur-144
+Compound Success: CC(CC1=CNC2=CC=CC=C21)N , IUPAC Name: alpha-methyltryptamine
+Compound Success: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NC , IUPAC Name: butyloneCompound Success: C1CC(OC1)C(=O)N(C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=CC=C4 , IUPAC Name: tetrahydrofuranylfentanylCompound Success: CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F , IUPAC Name: ortho-fluorofentanyl
+
+
+Compound Success: C[C@@H](CN1CCOCC1)C(c1ccccc1)(c1ccccc1)C(=O)N1CCCC1 , IUPAC Name: levomoramideCompound Success: CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: dipipanone
+
+Compound Success: CCOC(=O)C1(CCN(CC1)CCOCC2CCCO2)C3=CC=CC=C3 , IUPAC Name: furethidine
+Compound Success: C1=CC=C2C(=C1)C(=CN2CCCCCF)C(=O)OC3=CC=CC4=C3N=CC=C4 , IUPAC Name: quinolin-8-yl1-(5-fluoropentyl)-1h-indole-3-carboxylate
+Compound Success: CCCC(C(=O)C1=CC=C(C=C1)Cl)N2CCCC2 , IUPAC Name: 4′-chloro-alpha-pvp
+Compound Success: CC(CC1=CC=C(C=C1)OC)NC , IUPAC Name: para-methoxymethamphetamine
+Compound Success: Ic1cc(OC)c(cc1OC)CCN , IUPAC Name: 2c-i
+Compound Success: CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1 , IUPAC Name: dioxaphetylbutyrateCompound Success: COc2ccccc2CC(=O)c(c3ccccc13)cn1CCCCC , IUPAC Name: jwh-250
+
+Compound Success: CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2 , IUPAC Name: tilidine
+Compound Success: CCC(=O)N(C1=CC=CC=C1)C(C)CN2CCCCC2 , IUPAC Name: phenampromide
+Compound Success: CCSc1cc(OC)c(cc1OC)CCN , IUPAC Name: 2c-t-2
+Compound Success: O=C(N[C@H](C(OC)=O)C(C)(C)C)C1=CN(CCCCCF)C2=C1C=CC=C2 , IUPAC Name: 5f-mdmb-pica
+Compound Success: CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4 , IUPAC Name: racemoramide
+Compound Success: O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC=CC=C3)C4=CC=CS4 , IUPAC Name: thiofuranylfentanyl
+Compound Success: CCC(=O)N(C1CCN(CC1C)CC(C2=CC=CC=C2)O)C3=CC=CC=C3 , IUPAC Name: beta-hydroxy-3-methylfentanyl
+Compound Success: CCCSC1=C(C=C(C(=C1)OC)CCN)OC , IUPAC Name: 2,5-dimethoxy-4-(n)-propylthiophenethylamine
+Compound Success: COC1=CC(=CC(=C1OC)OC)CCN , IUPAC Name: peyoteCompound Success: CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC , IUPAC Name: ibogaine
+
+Compound Success: O=C(NC(C)(C)C1=CC=CC=C1)C2=NN(CCCCC#N)C3=C2C=CC=C3 , IUPAC Name: 4-cn-cumyl-butinaca
+Compound Success: CCCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O , IUPAC Name: cannabicyclohexanol
+Compound Success: CC1=CC=C(C(C(CCCC)N2CCCC2)=O)C=C1 , IUPAC Name: 4′-methyl-alpha-pyrrolidinohexanophenone
+Compound Success: C1CCN(CC1)C2(CCN(CC2)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N , IUPAC Name: piritramide
+Compound Success: C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CC6=CC=C(C=C6)F , IUPAC Name: fub-apinaca
+Compound Success: CC(N=C(N)O1)C1C2=CC=C(C)C=C2 , IUPAC Name: 4,4′-dimethylaminorex
+Compound Success: C1C(CCN(C1)CCc1ccccc1)N(c1ccc(cc1)F)C(=O)CCC , IUPAC Name: para-fluorobutyrylfentanyl
+Compound Success: CCNC(C)C(=O)C1=CC=C(C=C1)C , IUPAC Name: 4-mec
+Compound Success: CC(CC1=CC=CC=C1)N(C)C , IUPAC Name: n,n-dimethylamphetamine
+Compound Success: O=C(CCC)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC=C(OC)C=C3 , IUPAC Name: para-methoxybutyrylfentanyl
+Compound Success: CN(C)C1CCCCC1N(C)C(=O)C2=CC(=C(C=C2)Cl)Cl , IUPAC Name: pinky
+Compound Success: CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C , IUPAC Name: 5-methoxy-n,n-diisopropyltryptamine
+Compound Success: O=C(C1=NN(C2=C1C=CC=C2)CCCCCF)NC34CC5CC(C4)CC(C5)C3 , IUPAC Name: 5f-apinaca
+Compound Success: CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43 , IUPAC Name: jwh-073
+Compound Success: CC(C)C(C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CC3CCCCC3 , IUPAC Name: mmb-chmica
+Compound Success: CCCCCN1C=C(C(C2=CC=CC3=CC=CC=C32)=O)C4=CC=CC=C41 , IUPAC Name: jwh-018
+Compound Success: CC(CC1=C(C=CC(=C1)OC)OC)N , IUPAC Name: 2,5-dimethoxyamphetamineCompound Success: CCNC(C)C(=O)C1=CC2=C(C=C1)OCO2 , IUPAC Name: ethylone
+
+Compound Success: CC(NCC)CC1=CC=CC=C1 , IUPAC Name: n-ethylamphetamineCompound Success: CCCCCn1cc(c2c1cccc2)C(=O)c3ccc(cc3)OC , IUPAC Name: rcs-4
+Compound Success: O=C(C1=CC=CO1)N(C2CCN(CCC3=CC=CC=C3)CC2)C4=CC=C(F)C=C4 , IUPAC Name: para-fluorofuranylfentanyl
+
+Compound Success: C1(=CC=CC=C1)C(C(CCCC)N2CCCC2)=O , IUPAC Name: alpha-pyrrolidinohexiophenone
+Compound Success: CCN(CC)C(C)C=C(C1=CC=CS1)C2=CC=CS2 , IUPAC Name: diethylthiambutene
+Compound Success: CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O , IUPAC Name: hydromorphinol
+Compound Success: O=C(OC1CCCN(CC)C1)C(O)(c2ccccc2)c3ccccc3 , IUPAC Name: n-ethyl-3-piperidylbenzilate
+Compound Success: COc1ccccc1CC(=O)c2cn(c3c2cccc3)CCC4CCCCC4 , IUPAC Name: rcs-8
+Compound Success: CC(C)C(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: isobutyrylfentanylCompound Success: COC1=CC(=CC(=C1OC)OC)CCN , IUPAC Name: mescaline
+
+Compound Success: CC1=CC=C(C=C1)C(=O)C(C)N2CCCC2 , IUPAC Name: 4-mepppCompound Success: C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CCC5=CC=CC=C5 , IUPAC Name: phenomorphan
+
+Compound Success: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O , IUPAC Name: alphamethadol
+Compound Success: CC=CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: crotonylfentanyl
+Compound Success: CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F , IUPAC Name: ortho-fluorobutyrylfentanyl
+Compound Success: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O , IUPAC Name: dimepheptanol
+Compound Success: CN(C)CCC1=CNC2=C1C=C(C=C2)O , IUPAC Name: bufotenine
+Compound Success: O=C(C1=NN(CCCCC)C2=C1C=CC=C2)NC(C(C)(C)C)C(N)=O , IUPAC Name: n-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1h-indazole-3-carboxamideCompound Success: CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC , IUPAC Name: etonitazene

tests/cgenff/global_chem_test/19/log/trial.log

@@ -0,0 +1,61 @@
+                                                                                                                                                               1,1           Top
+Compound Success: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC , IUPAC Name: racemethorphan
+Compound Success: CC(CC1=CC=CC=C1)NC(=O)C(CCCCN)N , IUPAC Name: lisdexamfetamine
+Compound Success: CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2 , IUPAC Name: alphaprodineCompound Success: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 , IUPAC Name: phencyclidine
+
+Compound Success: CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)O , IUPAC Name: metazocine
+Compound Success: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O , IUPAC Name: codeine
+Compound Success: CCOC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1 , IUPAC Name: ethylmorphine
+Compound Success: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 , IUPAC Name: hydrocodone
+Compound Success: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC , IUPAC Name: levomethorphan
+Compound Success: O=C(OCC)C2(c1ccccc1)CCNCC2 , IUPAC Name: pethidine-intermediate-b
+Compound Success: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC , IUPAC Name: carfentanil
+Compound Success: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC , IUPAC Name: sufentanil
+Compound Success: CCC(C1=CC(=CC=C1)O)C(C)CN(C)C , IUPAC Name: tapentadol
+Compound Success: COC(=O)C(C1CCCCN1)C2=CC=CC=C2 , IUPAC Name: methylphenidate
+Compound Success: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C , IUPAC Name: secobarbital
+Compound Success: CC12C(=O)CCC3C14CCN(C3CC5=C4C(=C(C=C5)O)O2)C , IUPAC Name: metopon
+Compound Success: CN1CCC(CC1)(C#N)c2ccccc2 , IUPAC Name: pethidine-intermediate-a
+Compound Success: CC(CC1=CC=CC=C1)N , IUPAC Name: amphetamine
+Compound Success: CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O , IUPAC Name: phenazocine
+Compound Success: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 , IUPAC Name: methadone
+Compound Success: CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C , IUPAC Name: isomethadone
+Compound Success: COC1=C(SC=C1)CNCCC2(CCOC3(C2)CCCC3)C4=CC=CC=N4 , IUPAC Name: oliceridine
+Compound Success: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC , IUPAC Name: alfentanil
+Compound Success: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O , IUPAC Name: morphine
+Compound Success: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O , IUPAC Name: levorphanol
+Compound Success: CCCCCCC(C)(C)C1=CC(=C2C3CC(=O)CCC3C(OC2=C1)(C)C)O , IUPAC Name: nabilone
+Compound Success: C1CN(CCC1NC2=CC=CC=C2)CCC3=CC=CC=C3 , IUPAC Name: 4-anilino-n-phenethylpiperidine
+Compound Success: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O , IUPAC Name: racemorphan
+Compound Success: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O , IUPAC Name: granulated-opium
+Compound Success: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)O)O4)OC , IUPAC Name: oripavine
+Compound Success: CCCC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O , IUPAC Name: dihydroetorphine
+Compound Success: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC , IUPAC Name: thebaine
+Compound Success: CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C , IUPAC Name: dextropropoxyphene
+Compound Success: CCC1(CCC(=O)NC1=O)C2=CC=CC=C2 , IUPAC Name: glutethimide
+Compound Success: CC(CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C , IUPAC Name: methadone-intermediate
+Compound Success: CN1CCC(CC1)(C2=CC=CC=C2)C(=O)O , IUPAC Name: pethidine-intermediate-c
+Compound Success: CCOC(=O)C1(CCN(CC1)CCCNC2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: piminodine
+Compound Success: C1CCC(CC1)(C2=CC=CC=C2)N , IUPAC Name: 1-phenylcyclohexylamine
+Compound Success: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O , IUPAC Name: dihydrocodeine
+Compound Success: CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35 , IUPAC Name: oxymorphone
+Compound Success: C1CC2(C3CC4=C5C2(CCN3)C(C1=O)OC5=C(C=C4)O)O , IUPAC Name: noroxymorphone
+Compound Success: CC(CC1=CC=CC=C1)NC , IUPAC Name: methamphetamine
+Compound Success: CC1C(OCCN1)C2=CC=CC=C2 , IUPAC Name: phenmetrazine
+Compound Success: COCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)C(=O)OC , IUPAC Name: thiafentanil
+Compound Success: CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 , IUPAC Name: fentanyl
+Compound Failed: CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O.Cl ,IUPAC Name: etorphinehydrochloride
+ Compound Success: CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 ,IUPAC Name: diphenoxylate
+Compound Success: CCC1(C(=O)NC(=O)NC1=O)CCC(C)C , IUPAC Name: amobarbital
+Compound Success: CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3 , IUPAC Name: anileridine
+Compound Success: CC(=O)CC1=CC=CC=C1 , IUPAC Name: phenylacetone
+Compound Success: CCC(=O)N1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5 , IUPAC Name: bezitramide
+Compound Success: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O , IUPAC Name: dronabinol
+Compound Success: C1CCC(CC1)(C#N)N2CCCCC2 , IUPAC Name: 1-piperidinocyclohexanecarbonitrile
+Compound Success: O=C(C1(CCN(CC1)C)C2=CC=CC=C2)OCC , IUPAC Name: pethidine
+Compound Success: O=C(O)C(c1ccccc1)(c2ccccc2)C(C)CN3CCOCC3 , IUPAC Name: moramide-intermediate
+Compound Success: CC[C@]([H])(C(C[C@@]([H])(C)N(C)C)(c1ccccc1)c2ccccc2)OC(=O)C , IUPAC Name: levo-alphacetylmethadol
+Compound Success: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC , IUPAC Name: remifentanil
+Compound Success: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O , IUPAC Name: oxycodone
+Compound Success: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4 , IUPAC Name: hydromorphone
+Compound Success: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC , IUPAC Name: pentobarbital

tests/cgenff/global_chem_test/20/log/trial.log

@@ -0,0 +1,22 @@
+Compound Success: CCC1(C(=O)NC(=O)NC1=O)CCC(C)C , IUPAC Name: amobarbital
+Compound Success: CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O , IUPAC Name: chlorhexadol
+Compound Success: C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4 , IUPAC Name: perampanel
+Compound Success: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC , IUPAC Name: pentobarbital
+Compound Success: CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 , IUPAC Name: norfentanyl
+Compound Success: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2 , IUPAC Name: chlorphentermine
+Compound Success: CCC(CC)(S(=O)(=O)CC)S(=O)(=O)CC , IUPAC Name: sulfondiethylmethane
+Compound Success: C=CCN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O , IUPAC Name: nalorphine_9400
+Compound Success: CCC1(C(=O)C(CNC1=O)C)CC , IUPAC Name: methyprylon
+Compound Success: CNC1(CCCCC1=O)C2=CC=CC=C2Cl , IUPAC Name: ketamine
+Compound Success: CC1C(OCCN1C)C2=CC=CC=C2 , IUPAC Name: phendimetrazine
+Compound Success: CC(C)(CC1=CC=CC=C1Cl)N , IUPAC Name: clortermine
+Compound Success: CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2 , IUPAC Name: benzphetamineCompound Success: CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC , IUPAC Name: embutramide
+
+Compound Success: CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C , IUPAC Name: flupyrazaponCompound Success: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N , IUPAC Name: lysergicacidamide
+
+Compound Success: CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC , IUPAC Name: sulfonethylmethane
+Compound Success: CCNC1(CCCCC1=O)C2=CC=CS2 , IUPAC Name: tiletamine
+Compound Success: CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O , IUPAC Name: buprenorphine
+Compound Success: O=S(=O)(C(C)(C)S(=O)(=O)CC)CC , IUPAC Name: sulfonmethane
+Compound Success: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C , IUPAC Name: secobarbital
+Compound Success: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O , IUPAC Name: lysergicacid