smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CCC2=NC(=N)SN12 | CC1CCc2nc(=N)sn21 | false | CC1CC2CCC(C)C2C1 | N=c1nc2n(s1)CCC2 | 155.226 | 38.9907 | 0.93127 | 4 | 1 | 19 | 41.67 |
O=S(=O)(CCC1CN1)C#N | N#CS(=O)(=O)CCC1CN1 | false | CCC(C)(C)CCC1CC1 | C1CN1 | 160.198 | 35.8075 | -0.75582 | 4 | 1 | 18 | 79.87 |
CNC1=CC2=C(N1)SC=C2 | CNc1cc2ccsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2[nH]1 | 152.222 | 45.7224 | 2.2711 | 2 | 2 | 18 | 27.82 |
ClC1=CN=CN=C1NC=O | O=CNc1ncncc1Cl | false | CCCC1CCCCC1C | c1cncnc1 | 157.56 | 36.7287 | 0.6983 | 3 | 1 | 14 | 54.88 |
CC1=NSC2=C1OCC2=C | C=C1COc2c(C)nsc21 | false | CC1CCC2C(C)CCC12 | C=C1COc2cnsc21 | 153.206 | 41.38 | 1.85712 | 3 | 0 | 17 | 22.12 |
ON=C1NC(CC=C)=NS1 | C=CCc1nsc(=NO)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]cns1 | 157.198 | 37.7152 | 0.4896 | 4 | 2 | 17 | 61.27 |
CN(C=C)C(=O)S(C)(=O)=O | C=CN(C)C(=O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.198 | 38.1998 | 0.2263 | 3 | 0 | 19 | 54.45 | |
NC1=C(CCC=C)SC=C1 | C=CCCc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 153.25 | 47.2494 | 2.4489 | 2 | 1 | 21 | 26.02 |
NC=CS(=O)(=O)C#CCO | NC=CS(=O)(=O)C#CCO | true | CCCCC(C)(C)CCC | 161.182 | 37.109 | -1.2157 | 4 | 2 | 17 | 80.39 | |
CC(C)(N)C1=CSC(=O)O1 | CC(C)(N)c1csc(=O)o1 | false | CC1CCC(C(C)(C)C)C1 | O=c1occs1 | 159.21 | 40.0684 | 0.8951 | 4 | 1 | 19 | 56.23 |
CC1CC1C1=CSC=C1Cl | CC1CC1c1cscc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CC2)cs1 | 172.68 | 45.851 | 3.5249 | 1 | 0 | 19 | 0 |
CNC1=NC(CO)=C(C)S1 | CNc1nc(CO)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 42.3205 | 0.98552 | 4 | 2 | 20 | 45.15 |
NS(=O)(=O)C1CC2CC1O2 | NS(=O)(=O)C1CC2CC1O2 | true | CC(C)(C)C1CC2CC1C2 | C1CC2CC1O2 | 163.198 | 34.7902 | -0.7953 | 3 | 1 | 19 | 69.39 |
NN1C=C(Cl)C(C=NO)=C1 | Nn1cc(Cl)c(C=NO)c1 | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.576 | 38.9729 | 0.6634 | 4 | 2 | 16 | 63.54 |
O=C1OC2=C(S1)C=CCC2 | O=c1oc2c(s1)C=CCC2 | false | CC1CC2CCCCC2C1 | O=c1oc2c(s1)C=CCC2 | 154.19 | 40.21 | 1.6607 | 3 | 0 | 16 | 30.21 |
CS(=O)(=O)CC(O)C1CO1 | CS(=O)(=O)CC(O)C1CO1 | true | CC(CC(C)(C)C)C1CC1 | C1CO1 | 166.198 | 35.4576 | -1.2093 | 4 | 1 | 20 | 66.9 |
CNC(=NOC)S(C)(=O)=O | CNC(=NOC)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.202 | 38.3475 | -0.8322 | 4 | 1 | 20 | 67.76 | |
CCON=C1SN(C)C=N1 | CCON=c1ncn(C)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 159.214 | 38.274 | 0.3338 | 5 | 0 | 19 | 39.41 |
COC1=C(SC=N1)[N+]([O-])=O | COc1ncsc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cscn1 | 160.154 | 35.3204 | 1.0599 | 5 | 0 | 14 | 65.26 |
NN1C=CCC(O)S1(=O)=O | NN1C=CCC(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCC=CN1 | 164.186 | 34.71 | -1.2723 | 4 | 2 | 18 | 83.63 |
CNC1COC2=C1SC=N2 | CNC1COc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCO2 | 156.21 | 39.4097 | 0.796 | 4 | 1 | 18 | 34.15 |
OS(=O)(=O)CCC=CC=C | C=CC=CCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 162.21 | 40.3696 | 1.0065 | 2 | 1 | 20 | 54.37 | |
CC1=CSC(C2CN2)=C1Cl | Cc1csc(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1csc(C2CN2)c1 | 173.668 | 44.8097 | 2.35422 | 2 | 1 | 18 | 21.94 |
CC1NC(=S)N2CCC=C12 | CC1NC(=S)N2CCC=C12 | true | CC1CC(C)C2CCCC12 | S=C1NCC2=CCCN12 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.27 |
CC(=O)C(=N)NS(C)(=O)=O | CC(=O)C(=N)NS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 164.186 | 36.3872 | -0.89813 | 4 | 2 | 18 | 87.09 | |
C=C1N=CNC2=C1N=CS2 | C=C1N=CNc2scnc21 | false | CC1CCCC2CCCC12 | C=C1N=CNc2scnc21 | 151.194 | 43.2627 | 1.5676 | 4 | 1 | 15 | 37.28 |
COC1=C(C=NO)C=CS1 | COc1sccc1C=NO | false | CCCC1CCCC1CC | c1ccsc1 | 157.194 | 40.2515 | 1.5648 | 4 | 1 | 17 | 41.82 |
CC1NC(C(N)=N)S1(=O)=O | CC1NC(C(=N)N)S1(=O)=O | false | CC(C)C1CC(C)C1(C)C | O=S1(=O)CNC1 | 163.202 | 37.2196 | -1.38753 | 4 | 3 | 19 | 96.04 |
CCC1=CS(=O)(=O)C(O)C1 | CCC1=CS(=O)(=O)C(O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCC1 | 162.21 | 37.9176 | 0.4172 | 3 | 1 | 20 | 54.37 |
CN1CC(C)=C(C)S1(=O)=O | CC1=C(C)S(=O)(=O)N(C)C1 | false | CC1CC(C)C(C)(C)C1C | O=S1(=O)C=CCN1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
CNC(=S)N1CC(C)N=C1 | CNC(=S)N1C=NC(C)C1 | false | CCC(C)C1CCC(C)C1 | C1=NCCN1 | 157.242 | 46.3177 | 0.2231 | 2 | 1 | 21 | 27.63 |
CC1C(C)(OS1(=O)=O)C#C | C#CC1(C)OS(=O)(=O)C1C | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCO1 | 160.194 | 36.7048 | 0.1268 | 3 | 0 | 18 | 43.37 |
ClC1=CNC(=C1)C#CC=O | O=CC#Cc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 153.568 | 38.7447 | 1.2185 | 1 | 1 | 14 | 32.86 |
CC=CC1=CC(=N)N(N)S1 | CC=Cc1cc(=N)n(N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 155.226 | 43.0221 | 0.77597 | 4 | 2 | 19 | 54.8 |
CCNCCCS(C)(=O)=O | CCNCCCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 165.258 | 42.8715 | 0.0306 | 3 | 1 | 25 | 46.17 | |
CN1CS(=O)(=O)C1(C)C=O | CN1CS(=O)(=O)C1(C)C=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CNC1 | 163.198 | 36.0188 | -0.7808 | 4 | 0 | 19 | 54.45 |
C(N=C1SNC=C1)C1CO1 | c1cc(=NCC2CO2)s[nH]1 | false | C1CCC(CCC2CC2)C1 | c1cc(=NCC2CO2)s[nH]1 | 156.21 | 38.8397 | 0.3757 | 3 | 1 | 18 | 40.68 |
CC(C(C)=O)C1=NC=CS1 | CC(=O)C(C)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.222 | 41.21 | 1.8356 | 3 | 0 | 19 | 29.96 |
O=S1(=O)CC2CC(CO1)N2 | O=S1(=O)CC2CC(CO1)N2 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)CC2CC(CO1)N2 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CNCC(=C)C1=NC=NS1 | C=C(CNC)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 155.226 | 42.8697 | 0.7707 | 4 | 1 | 19 | 37.81 |
COC(=C)C1=C(N)SC=N1 | C=C(OC)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 156.21 | 42.5694 | 1.3424 | 4 | 1 | 18 | 48.14 |
C=C1OCCNCS1(=O)=O | C=C1OCCNCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1OCCNCS1(=O)=O | 163.198 | 36.8815 | -0.5503 | 4 | 1 | 19 | 55.4 |
NC(=S)N1NC(=O)C2CC12 | NC(=S)N1NC(=O)C2CC21 | false | CC(C)C1CC(C)C2CC12 | O=C1NNC2CC12 | 157.198 | 38.6621 | -1.0347 | 2 | 2 | 17 | 58.36 |
CC(C)C1=C(C)C(N)=NS1 | Cc1c(N)nsc1C(C)C | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 156.254 | 45.3524 | 2.15712 | 3 | 1 | 22 | 38.91 |
CN1C2CC2S(=O)(=O)C1=N | CN1C(=N)S(=O)(=O)C2CC21 | false | CC1C2CC2C(C)(C)C1C | N=C1NC2CC2S1(=O)=O | 160.198 | 36.6025 | -0.57773 | 3 | 1 | 18 | 61.23 |
OC1C2NC2S(=O)(=O)C1=C | C=C1C(O)C2NC2S1(=O)=O | false | CC1C2CC2C(C)(C)C1C | C=C1CC2NC2S1(=O)=O | 161.182 | 34.7783 | -1.4127 | 4 | 2 | 17 | 76.31 |
CC(C)C(=C)S(=O)(=O)NN | C=C(C(C)C)S(=O)(=O)NN | false | CCC(C)(C)C(C)C(C)C | 164.23 | 40.2209 | -0.0508 | 3 | 2 | 22 | 72.19 | |
NC1CCCC1NC(N)=S | NC(=S)NC1CCCC1N | false | CC(C)CC1CCCC1C | C1CCCC1 | 159.258 | 45.5355 | -0.3006 | 2 | 3 | 23 | 64.07 |
CN(C(N)=S)C(=O)C1CN1 | CN(C(=O)C1CN1)C(N)=S | false | CC(C)C(C)C(C)C1CC1 | C1CN1 | 159.214 | 41.3461 | -1.3398 | 3 | 2 | 19 | 68.27 |
CC(=C)C1=C(Cl)C=C(C)N1 | C=C(C)c1[nH]c(C)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 155.628 | 45.2477 | 3.00962 | 0 | 1 | 20 | 15.79 |
O=S1(=O)C2COC=CC1N2 | O=S1(=O)C2C=COCC1N2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2C=COCC1N2 | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 55.4 |
CC(C)C(NC(N)=S)C=C | C=CC(NC(N)=S)C(C)C | false | CCC(CC(C)C)C(C)C | 158.27 | 48.7441 | 1.0302 | 1 | 2 | 24 | 38.05 | |
CON1SC=C(C)C1=NC | CN=c1c(C)csn1OC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 158.226 | 41.037 | 0.44692 | 4 | 0 | 20 | 26.52 |
CC(CC=C)N(N)C(N)=S | C=CCC(C)N(N)C(N)=S | false | CCCC(C)C(C)C(C)C | 159.258 | 47.0878 | 0.3703 | 2 | 2 | 23 | 55.28 | |
CCC(C)(N)C1=CN=CS1 | CCC(C)(N)c1cncs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 156.254 | 43.9444 | 1.727 | 3 | 1 | 22 | 38.91 |
CC1=CC2=C(NO1)C=CS2 | CC1=Cc2sccc2NO1 | false | CC1CCC2CCCC2C1 | C1=Cc2sccc2NO1 | 153.206 | 42.6777 | 2.466 | 3 | 1 | 17 | 21.26 |
CC(N)CC1=C(N)C=NS1 | CC(N)Cc1sncc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.242 | 43.8798 | 0.615 | 4 | 2 | 21 | 64.93 |
O=S1(=O)C2C3C2C2NC3C12 | O=S1(=O)C2C3NC2C2C3C21 | false | CC1(C)C2C3CC2C2C3C21 | O=S1(=O)C2C3NC2C2C3C21 | 157.194 | 34.1875 | -1.248 | 3 | 1 | 17 | 46.17 |
O=CNC1=C(C=NS1)C#C | C#Cc1cnsc1NC=O | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 39.7357 | 0.6927 | 3 | 1 | 14 | 41.99 |
CON1C(=O)SC(C)=C1C | COn1c(C)c(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 159.21 | 40.557 | 0.58504 | 4 | 0 | 19 | 31.23 |
NC(=S)NC(CC#C)C=O | C#CCC(C=O)NC(N)=S | false | CCCC(CC)CC(C)C | 156.21 | 43.2231 | -0.5896 | 2 | 2 | 18 | 55.12 | |
CC#CC(O)S(=O)(=O)C=C | C=CS(=O)(=O)C(O)C#CC | false | CCCC(C)C(C)(C)CC | 160.194 | 38.5736 | -0.1136 | 3 | 1 | 18 | 54.37 | |
COC1=CSC2=C1C=NO2 | COc1csc2oncc12 | false | CCC1CCC2CCCC12 | c1cc2cnoc2s1 | 155.178 | 38.438 | 1.8979 | 4 | 0 | 15 | 35.26 |
CC#CS(=O)(=O)OC=NN | CC#CS(=O)(=O)OC=NN | true | CCCCC(C)(C)CCC | 162.17 | 36.1342 | -0.7844 | 5 | 1 | 16 | 81.75 | |
CC(C=O)N=C1NN=CS1 | CC(C=O)N=c1[nH]ncs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ncs1 | 157.198 | 37.5537 | -0.0407 | 4 | 1 | 17 | 58.11 |
CC#CC1=NSC=C1C=C | C=Cc1csnc1C#CC | false | CCCC1CCCC1CC | c1cnsc1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
C1OCC(O1)C1=NC=CS1 | c1csc(C2COCO2)n1 | false | C1CCC(C2CCCC2)C1 | c1csc(C2COCO2)n1 | 157.194 | 36.759 | 1.1885 | 4 | 0 | 17 | 31.35 |
CC1NC(=S)NC1C1CO1 | CC1NC(=S)NC1C1CO1 | true | CC1CC(C)C(C2CC2)C1 | S=C1NCC(C2CO2)N1 | 158.226 | 41.8594 | -0.38 | 2 | 2 | 20 | 36.59 |
CCCC(N)C1=NC=CS1 | CCCC(N)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.254 | 43.9504 | 1.943 | 3 | 1 | 22 | 38.91 |
CN1C=C(Cl)C2=C1CNC2 | Cn1cc(Cl)c2c1CNC2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)CNC2 | 156.616 | 40.9667 | 1.2817 | 2 | 1 | 19 | 16.96 |
CC1=NC2=C(S1)C(=N)N=C2 | Cc1nc2c(s1)C(=N)N=C2 | false | CC1CC2CCC(C)C2C1 | N=C1N=Cc2ncsc21 | 151.194 | 41.2737 | 1.20939 | 3 | 1 | 15 | 49.1 |
NS(=O)(=O)C1C2OC1C=C2 | NS(=O)(=O)C1C2C=CC1O2 | false | CC(C)(C)C1C2CCC1C2 | C1=CC2CC1O2 | 161.182 | 34.6962 | -1.0193 | 3 | 1 | 17 | 69.39 |
CCC1=CN(N)C(C)=C1Cl | CCc1cn(N)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 43.7074 | 1.72612 | 2 | 1 | 21 | 30.95 |
CC(=C)C1=C(C)C(Cl)=CN1 | C=C(C)c1[nH]cc(Cl)c1C | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 155.628 | 45.2477 | 3.00962 | 0 | 1 | 20 | 15.79 |
CC1OS(=O)(=O)CC1C#N | CC1OS(=O)(=O)CC1C#N | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 161.182 | 33.4368 | -0.12532 | 4 | 0 | 17 | 67.16 |
CC(C=C)(C#C)S(O)(=O)=O | C#CC(C)(C=C)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 160.194 | 38.9836 | 0.4521 | 2 | 1 | 18 | 54.37 | |
CC(=C)C1CN1S(N)(=O)=O | C=C(C)C1CN1S(N)(=O)=O | false | CC(C)C1CC1C(C)(C)C | C1CN1 | 162.214 | 38.4152 | -0.5498 | 2 | 1 | 20 | 63.17 |
O=S1(=O)NNCCC1C#C | C#CC1CCNNS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CCCNN1 | 160.198 | 37.2962 | -1.1841 | 3 | 2 | 18 | 58.2 |
CN1CC11CC=CS1(=O)=O | CN1CC12CC=CS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)C=CCC12CN2 | 159.21 | 38.0378 | -0.0397 | 3 | 0 | 19 | 37.15 |
CC1CC2=C(C=CS2)C1=C | C=C1c2ccsc2CC1C | false | CC1CC2CCCC2C1C | C=C1CCc2sccc21 | 150.246 | 46.221 | 2.9535 | 1 | 0 | 20 | 0 |
NC(=S)N1OCC=CC1=N | N=C1C=CCON1C(N)=S | false | CC(C)C1CCCCC1C | N=C1C=CCON1 | 157.198 | 41.4431 | 0.01067 | 3 | 2 | 17 | 62.34 |
CC(CN)N=C1NC=CS1 | CC(CN)N=c1[nH]ccs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ccs1 | 157.242 | 42.7491 | 0.3241 | 3 | 2 | 21 | 54.17 |
CC(=O)CC1=CNC(=O)S1 | CC(=O)Cc1c[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.3247 | 0.5679 | 3 | 1 | 17 | 49.93 |
NCC(CNC(N)=S)C=C | C=CC(CN)CNC(N)=S | false | CCC(CC)CCC(C)C | 159.258 | 47.5295 | -0.4195 | 2 | 3 | 23 | 64.07 | |
O=S1(=O)NN=CC2(CC2)O1 | O=S1(=O)NN=CC2(CC2)O1 | true | CC1(C)CCCC2(CC2)C1 | O=S1(=O)NN=CC2(CC2)O1 | 162.17 | 33.5975 | -0.6306 | 4 | 1 | 16 | 67.76 |
OCCCS(=O)(=O)CC=C | C=CCS(=O)(=O)CCCO | false | CCCCC(C)(C)CCC | 164.226 | 40.5536 | -0.0304 | 3 | 1 | 22 | 54.37 | |
CC(C)C1CNNS1(=O)=O | CC(C)C1CNNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCNN1 | 164.23 | 38.6842 | -0.5514 | 3 | 2 | 22 | 58.2 |
O=CCCOC1=NSC=C1 | O=CCCOc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.194 | 38.29 | 1.1109 | 4 | 0 | 17 | 39.19 |
CC=C(C)C(C)S(O)(=O)=O | CC=C(C)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 164.226 | 40.4416 | 1.2289 | 2 | 1 | 22 | 54.37 | |
CS(=O)(=O)CN=CNC=C | C=CNC=NCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 162.214 | 41.5355 | -0.2501 | 3 | 1 | 20 | 58.53 | |
C=C1CNC(=N)NS1(=O)=O | C=C1CNC(=N)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | C=C1CNC(=N)NS1(=O)=O | 161.186 | 36.9249 | -1.04253 | 3 | 3 | 17 | 82.05 |
C=C1CNC(=S)NNC1=O | C=C1CNC(=S)NNC1=O | true | CC1CCC(C)C(C)CC1 | C=C1CNC(=S)NNC1=O | 157.198 | 41.0191 | -0.9485 | 2 | 3 | 17 | 53.16 |
NNC(=S)NC1C=CC=C1 | NNC(=S)NC1C=CC=C1 | true | CCC(C)CC1CCCC1 | C1=CCC=C1 | 155.226 | 45.1248 | -0.1812 | 2 | 3 | 19 | 50.08 |
CC1=CC2=C(S1)C=CCN2 | Cc1cc2c(s1)C=CCN2 | false | CC1CC2CCCCC2C1 | C1=Cc2sccc2NC1 | 151.234 | 46.5797 | 2.49522 | 2 | 1 | 19 | 12.03 |
CCCC1CS(=O)(=O)N1N | CCCC1CS(=O)(=O)N1N | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 164.23 | 38.5092 | -0.3258 | 3 | 1 | 22 | 63.4 |
CC#CC1=C(Cl)C=NN1O | CC#Cc1c(Cl)cnn1O | false | CCCC1C(C)CCC1C | c1cn[nH]c1 | 156.572 | 36.9735 | 1.1452 | 3 | 1 | 15 | 38.05 |
CC(=O)C1=CC=NS1(=O)=O | CC(=O)C1=CC=NS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CC=N1 | 159.166 | 36.1758 | -0.1265 | 3 | 0 | 15 | 63.57 |
CNN1SC(C=O)=CC1=N | CNn1sc(C=O)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 157.198 | 38.8359 | 0.01487 | 5 | 2 | 17 | 57.88 |
CC1=C(CO)C(NN)=NS1 | Cc1snc(NN)c1CO | false | CCC1CCC(C)C1CC | c1cnsc1 | 159.214 | 40.5839 | 0.22942 | 5 | 3 | 19 | 71.17 |
CCC1(C)CC=CS1(=O)=O | CCC1(C)CC=CS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)C=CCC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
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