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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1CNC2=C(O1)SN=N2 | C=C1CNc2nnsc2O1 | false | CC1CCC2CCCC2C1 | C=C1CNc2nnsc2O1 | 155.182 | 38.1667 | 0.8561 | 5 | 1 | 15 | 47.04 |
NC1=CNC2=C1SC=C2N | Nc1csc2c(N)c[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2[nH]1 | 153.21 | 45.0005 | 1.3938 | 3 | 3 | 17 | 67.83 |
OC1=CC(Cl)=CC=NC1=O | O=c1nccc(Cl)cc1O | false | CC1CCCC(C)C(C)C1 | O=c1cccccn1 | 157.556 | 37.1818 | 0.8008 | 3 | 1 | 14 | 50.19 |
O=S1(=O)NOCCCC=C1 | O=S1(=O)C=CCCCON1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCCCON1 | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
O=COC1=CCCS1(=O)=O | O=COC1=CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
NN1C(=O)SC=C1N1CC1 | Nn1c(N2CC2)csc1=O | false | CC1CCC(C2CC2)C1C | O=c1[nH]c(N2CC2)cs1 | 157.198 | 40.9424 | -0.5564 | 5 | 1 | 17 | 51.03 |
O=CC1=NC2=C(OC=C2)S1 | O=Cc1nc2ccoc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2o1 | 153.162 | 37.2735 | 1.7018 | 4 | 0 | 13 | 43.1 |
NC(=O)C1=CSC(N)=C1N | NC(=O)c1csc(N)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.198 | 41.6617 | 0.0114 | 4 | 3 | 17 | 95.13 |
O=C1NC=C(S1)C1CNC1 | O=c1[nH]cc(C2CNC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]cc(C2CNC2)s1 | 156.21 | 40.5504 | 0.1232 | 3 | 2 | 18 | 44.89 |
CC1C(N)C1C1=NN=CS1 | CC1C(N)C1c1nncs1 | false | CC1C(C)C1C1CCCC1 | c1nnc(C2CC2)s1 | 155.226 | 39.7894 | 0.5987 | 4 | 1 | 19 | 51.8 |
ClC1=CN=CC2=CSC=C12 | Clc1cncc2cscc12 | false | CC1CCCC2CCCC12 | c1cc2cscc2cn1 | 169.636 | 44.63 | 2.9497 | 2 | 0 | 14 | 12.89 |
CNC1=NSC2=C1NC=C2 | CNc1nsc2cc[nH]c12 | false | CCC1CCC2CCCC12 | c1cc2sncc2[nH]1 | 153.21 | 43.5174 | 1.6661 | 3 | 2 | 17 | 40.71 |
CNC=CS(=O)(=O)N(C)N | CNC=CS(=O)(=O)N(C)N | true | CCCCC(C)(C)C(C)C | 165.218 | 39.0699 | -1.1877 | 4 | 2 | 21 | 75.43 | |
CC(=O)CNC1=NN=CS1 | CC(=O)CNc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 157.198 | 39.0797 | 0.539 | 5 | 1 | 17 | 54.88 |
CCC(=NNC)S(N)(=O)=O | CCC(=NNC)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.218 | 39.8929 | -0.7822 | 4 | 2 | 21 | 84.55 | |
NC(=S)N1CCCCC1=O | NC(=S)N1CCCCC1=O | true | CC(C)C1CCCCC1C | O=C1CCCCN1 | 158.226 | 42.3494 | 0.2425 | 2 | 1 | 20 | 46.33 |
ClC1=CN=CC(CC#C)=C1 | C#CCc1cncc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 151.596 | 41.784 | 1.9107 | 1 | 0 | 16 | 12.89 |
CS(=O)(=O)C1CNCC1=C | C=C1CNCC1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1CCNC1 | 161.226 | 40.6415 | -0.441 | 3 | 1 | 21 | 46.17 |
O=C1NOCC2=CSC=C12 | O=C1NOCc2cscc21 | false | CC1CCCC2CCCC12 | O=C1NOCc2cscc21 | 155.178 | 36.5742 | 0.9231 | 3 | 1 | 15 | 38.33 |
CC=CC1OC2=NSC=C12 | CC=CC1Oc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CO2 | 153.206 | 40.297 | 2.1527 | 3 | 0 | 17 | 22.12 |
CC1=NC(CC2CO2)=CS1 | Cc1nc(CC2CO2)cs1 | false | CC1CCC(CC2CC2)C1 | c1nc(CC2CO2)cs1 | 155.222 | 40.295 | 1.39282 | 3 | 0 | 19 | 25.42 |
CC1=CC2=C(SC=C2)N1N | Cc1cc2ccsc2n1N | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 152.222 | 44.7024 | 1.72502 | 3 | 1 | 18 | 30.95 |
ON=C1CC(=C)NC(=S)N1 | C=C1CC(=NO)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | C=C1CC(=N)NC(=S)N1 | 157.198 | 41.8479 | 0.1556 | 3 | 3 | 17 | 56.65 |
CC12CC1C=NOS2(=O)=O | CC12CC1C=NOS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)ON=CC2CC21 | 161.182 | 35.0088 | 0.1108 | 4 | 0 | 17 | 55.73 |
C(N1CCC1)C1=CSN=N1 | c1snnc1CN1CCC1 | false | C1CCC(CC2CCC2)C1 | c1snnc1CN1CCC1 | 155.226 | 39.803 | 0.7438 | 4 | 0 | 19 | 29.02 |
ON1C=C2CS(=O)(=O)C2=C1 | O=S1(=O)Cc2cn(O)cc21 | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Cc2c[nH]cc21 | 159.166 | 32.5063 | 0.0127 | 4 | 1 | 15 | 59.3 |
O=S1(=O)NC=CCC2CC12 | O=S1(=O)NC=CCC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NC=CCC2CC21 | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
CC#CC(NC(N)=S)C=C | C=CC(C#CC)NC(N)=S | false | CCCC(CC)CC(C)C | 154.238 | 47.3561 | 0.3975 | 1 | 2 | 20 | 38.05 | |
CC(=C)COC1=CN=CS1 | C=C(C)COc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 155.222 | 42.423 | 2.098 | 3 | 0 | 19 | 22.12 |
OC1CNC2=C(C1)C=CS2 | OC1CNc2sccc2C1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)NCCC2 | 155.222 | 42.5195 | 1.077 | 3 | 2 | 19 | 32.26 |
CN(C)C(=N)S(=O)(=O)C#N | CN(C)C(=N)S(=O)(=O)C#N | true | CCC(C)(C)C(C)C(C)C | 161.186 | 35.9465 | -0.62135 | 4 | 1 | 17 | 85.02 | |
NCC1NC(=S)NC1C=C | C=CC1NC(=S)NC1CN | false | CCC1CC(C)CC1CC | S=C1NCCN1 | 157.242 | 45.6968 | -0.654 | 2 | 3 | 21 | 50.08 |
NC1=C(Cl)C=C(NC=O)N1 | Nc1[nH]c(NC=O)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.576 | 39.9018 | 0.8186 | 2 | 3 | 16 | 70.91 |
NC1=CC2=C(NCC2=C)S1 | C=C1CNc2sc(N)cc21 | false | CC1CC2CCC(C)C2C1 | C=C1CNc2sccc21 | 152.222 | 46.2551 | 1.769 | 3 | 2 | 18 | 38.05 |
CCNC(=S)N1C(C)C1C | CCNC(=S)N1C(C)C1C | true | CCCC(C)C1C(C)C1C | C1CN1 | 158.27 | 47.0377 | 0.9734 | 1 | 1 | 24 | 15.04 |
OC1=C2C=CCN2C(=N)S1 | N=c1sc(O)c2n1CC=C2 | false | CC1CC(C)C2CCCC12 | N=c1scc2n1CC=C2 | 154.194 | 38.8625 | 0.76147 | 4 | 2 | 16 | 49.01 |
O=S1(=O)CN=CNC=NC1 | O=S1(=O)CN=CNC=NC1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CN=CNC=NC1 | 161.186 | 38.7735 | -1.024 | 5 | 1 | 17 | 70.89 |
COC1=CCS(=O)(=O)N1C | COC1=CCS(=O)(=O)N1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
O=S1(=O)CC2=C(N1)C=NO2 | O=S1(=O)Cc2oncc2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2oncc2N1 | 160.154 | 32.7495 | -0.0701 | 4 | 1 | 14 | 72.2 |
O=S1(=O)CC=COC2CC12 | O=S1(=O)CC=COC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CC=COC2CC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CN1OCC2(CC2)S1(=O)=O | CN1OCC2(CC2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)NOCC12CC2 | 163.198 | 34.5998 | -0.2742 | 3 | 0 | 19 | 46.61 |
CC(C)(NS(C)(=O)=O)C=C | C=CC(C)(C)NS(C)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 163.242 | 42.2555 | 0.5002 | 2 | 1 | 23 | 46.17 | |
NC1=CN=NC2=C1SC=C2 | Nc1cnnc2ccsc12 | false | CC1CCCC2CCCC12 | c1cc2sccc2nn1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
C=CCC1CC2=CSN=C12 | C=CCC1Cc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
C=C1C2CC2NNS1(=O)=O | C=C1C2CC2NNS1(=O)=O | true | CC1C2CC2CCC1(C)C | C=C1C2CC2NNS1(=O)=O | 160.198 | 36.2262 | -0.6738 | 3 | 2 | 18 | 58.2 |
CC1=CCC(O)S(=O)(=O)N1 | CC1=CCC(O)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCC=CN1 | 163.198 | 36.4363 | -0.4683 | 3 | 2 | 19 | 66.4 |
NC1=C(N=C(S1)C=C)C#C | C#Cc1nc(C=C)sc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 150.206 | 44.5524 | 1.3496 | 3 | 1 | 16 | 38.91 |
CC1=NC(C=C)=C(S1)C#C | C#Cc1sc(C)nc1C=C | false | CCC1CC(C)CC1CC | c1cscn1 | 149.218 | 44.877 | 2.07582 | 2 | 0 | 17 | 12.89 |
CCCOC1=CNC(=N)S1 | CCCOc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 158.226 | 40.3104 | 1.34447 | 3 | 2 | 20 | 48.87 |
NC1=CN=C(S1)C1CC1O | Nc1cnc(C2CC2O)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CC2)n1 | 156.21 | 39.8912 | 0.5735 | 4 | 2 | 18 | 59.14 |
CNS(=O)(=O)CC#CCN | CNS(=O)(=O)CC#CCN | true | CCCCCC(C)(C)CC | 162.214 | 39.6769 | -1.5023 | 3 | 2 | 20 | 72.19 | |
CC1(CC1)N1C=NSC1=N | CC1(n2cnsc2=N)CC1 | false | CC1CCCC1C1(C)CC1 | N=c1sncn1C1CC1 | 155.226 | 38.8407 | 0.93307 | 4 | 1 | 19 | 41.67 |
NC1=NN2C(O)=CSC2=C1 | Nc1cc2scc(O)n2n1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccn2n1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
O=COC1CC2=CSC=C12 | O=COC1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CC2 | 154.19 | 37.913 | 1.5183 | 3 | 0 | 16 | 26.3 |
ClC1=CC=CC(CC=O)=C1 | O=CCc1cccc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccccc1 | 154.596 | 41.22 | 2.0814 | 1 | 0 | 17 | 17.07 |
NN1CC(CS1(=O)=O)C=C | C=CC1CN(N)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 162.214 | 38.3672 | -0.6923 | 3 | 1 | 20 | 63.4 |
NC1=C(O)SC(C#C)=C1N | C#Cc1sc(O)c(N)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 154.194 | 42.7436 | 0.5994 | 4 | 3 | 16 | 72.27 |
CN1SC(=NC1=O)[N+]([O-])=O | Cn1sc([N+](=O)[O-])nc1=O | false | CC(C)C1CC(C)C(C)C1 | O=c1ncs[nH]1 | 161.142 | 34.0094 | -0.25 | 6 | 0 | 13 | 78.03 |
C1CN1C1=C2COC2=NS1 | C1Oc2nsc(N3CC3)c21 | false | C1CC1C1CCC2CCC21 | C1Oc2nsc(N3CC3)c21 | 154.194 | 38.659 | 0.8555 | 4 | 0 | 16 | 25.13 |
CC1CS(=O)(=O)N(C)C=C1 | CC1C=CN(C)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCC=CN1 | 161.226 | 39.8538 | 0.4114 | 2 | 0 | 21 | 37.38 |
CC1C2C1S(=O)(=O)CC2=O | CC1C2C(=O)CS(=O)(=O)C12 | false | CC1CC(C)(C)C2C(C)C12 | O=C1CS(=O)(=O)C2CC12 | 160.194 | 35.2358 | -0.3816 | 3 | 0 | 18 | 51.21 |
NCCCNC(=S)NC=O | NCCCNC(=S)NC=O | true | CCCCCC(C)CCC | 161.23 | 43.4718 | -1.0443 | 3 | 3 | 21 | 67.15 | |
NC1C2NC2C2=C1SN=C2 | NC1c2sncc2C2NC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1C1NC1C2 | 153.21 | 38.7071 | 0.1694 | 4 | 2 | 17 | 60.85 |
CC1=CN=C(S1)C(C)(C)N | Cc1cnc(C(C)(C)N)s1 | false | CC1CCC(C(C)(C)C)C1 | c1cscn1 | 156.254 | 44.0644 | 1.64532 | 3 | 1 | 22 | 38.91 |
COC=CC1=NC(C)=NS1 | COC=Cc1nc(C)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 156.21 | 40.689 | 1.46362 | 4 | 0 | 18 | 35.01 |
CC12CNC(C1)S(=O)(=O)N2 | CC12CNC(C1)S(=O)(=O)N2 | true | CC12CCC(C1)C(C)(C)C2 | O=S1(=O)NC2CNC1C2 | 162.214 | 36.8682 | -1.0025 | 3 | 2 | 20 | 58.2 |
OCC1=C(NC=C1Cl)C#N | N#Cc1[nH]cc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 156.572 | 36.4405 | 1.03208 | 2 | 2 | 15 | 59.81 |
CC1(C)N(N)C(=S)NC1=O | CC1(C)C(=O)NC(=S)N1N | false | CC1CC(C)C(C)(C)C1C | O=C1CNC(=S)N1 | 159.214 | 40.8461 | -0.6446 | 3 | 2 | 19 | 58.36 |
C1COC(C1)C1=CC=CS1 | c1csc(C2CCCO2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(C2CCCO2)c1 | 154.234 | 42.246 | 2.5996 | 2 | 0 | 20 | 9.23 |
CC1(C)CCN(O)C(=S)N1 | CC1(C)CCN(O)C(=S)N1 | true | CC1CCC(C)(C)CC1C | S=C1NCCCN1 | 160.242 | 42.9222 | 0.7344 | 2 | 2 | 22 | 35.5 |
CNCS(=O)(=O)C(=C)OC | C=C(OC)S(=O)(=O)CNC | false | CCCC(C)(C)C(C)CC | 165.214 | 38.9955 | -0.3043 | 4 | 1 | 21 | 55.4 | |
CC1=CCC2=C1SC(=O)N2 | CC1=CCc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)C=CC2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
NCC1=CN(SC1=O)N=C | C=Nn1cc(CN)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 157.198 | 41.4174 | -0.1678 | 5 | 1 | 17 | 60.38 |
OC(C#C)C1=C(Cl)C=CN1 | C#CC(O)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 155.584 | 39.5955 | 1.3347 | 1 | 2 | 16 | 36.02 |
CC1=NSC(C=NO)=C1C | Cc1nsc(C=NO)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.21 | 40.9685 | 1.56804 | 4 | 1 | 18 | 45.48 |
O=S1(=O)C2CN2CC2CN12 | O=S1(=O)C2CN2CC2CN21 | false | CC1(C)C2CC2CC2CC21 | O=S1(=O)C2CN2CC2CN21 | 160.198 | 34.7748 | -1.3443 | 3 | 0 | 18 | 40.16 |
CC(O)CCC1=CSC=C1 | CC(O)CCc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.25 | 44.3208 | 2.0615 | 2 | 1 | 22 | 20.23 |
C1C2N1C=NC1=C2C=NS1 | C1=Nc2sncc2C2CN12 | false | C1CC2CCC3CC3C2C1 | C1=Nc2sncc2C2CN12 | 151.194 | 39.713 | 1.1732 | 4 | 0 | 15 | 28.26 |
CC1=C(CC2CN2)SN=C1 | Cc1cnsc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CN2)sn1 | 154.238 | 42.3457 | 0.96582 | 3 | 1 | 20 | 34.83 |
CC1=CSN=C1NCCN | Cc1csnc1NCCN | false | CCCCC1CCCC1C | c1cnsc1 | 157.242 | 44.3951 | 0.82212 | 4 | 2 | 21 | 50.94 |
CCCC1=C(CN)SN=N1 | CCCc1nnsc1CN | false | CCCC1CCCC1CC | c1csnn1 | 157.242 | 41.7954 | 0.9493 | 4 | 1 | 21 | 51.8 |
CC1=CC2=NSC=C2C1N | CC1=Cc2nscc2C1N | false | CC1CC2CCCC2C1C | C1=Cc2nscc2C1 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
OC1CCCS(=O)(=O)C1O | O=S1(=O)CCCC(O)C1O | false | CC1CCCC(C)(C)C1C | O=S1(=O)CCCCC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
CC1=C(N)C(=NS1)[N+]([O-])=O | Cc1snc([N+](=O)[O-])c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 159.17 | 37.9178 | 0.94192 | 5 | 1 | 15 | 82.05 |
OC1=CC=C(S1)C#CC#N | N#CC#Cc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 149.174 | 38.4748 | 1.32878 | 3 | 1 | 13 | 44.02 |
CC#CC1=CCOS1(=O)=O | CC#CC1=CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCO1 | 158.178 | 36.4048 | 0.2536 | 3 | 0 | 16 | 43.37 |
CN1N=CS(=O)(=O)C1(C)C | CN1N=CS(=O)(=O)C1(C)C | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)C=NNC1 | 162.214 | 39.2538 | 0.026 | 4 | 0 | 20 | 49.74 |
CC(C)(O)C(N)S(N)(=O)=O | CC(C)(O)C(N)S(N)(=O)=O | true | CC(C(C)(C)C)C(C)(C)C | 168.218 | 37.3804 | -1.6694 | 4 | 3 | 22 | 106.41 | |
CC1(N)CCS(=O)(=O)OC1 | CC1(N)CCS(=O)(=O)OC1 | true | CC1(C)CCC(C)(C)CC1 | O=S1(=O)CCCCO1 | 165.214 | 36.9482 | -0.5461 | 4 | 1 | 21 | 69.39 |
CCC1=C(C)OS(=O)(=O)C1 | CCC1=C(C)OS(=O)(=O)C1 | true | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CO1 | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
ClC1=CN2CCCN2C1=N | N=c1c(Cl)cn2n1CCC2 | false | CC1CC2CCCC2C1C | N=c1ccn2n1CCC2 | 157.604 | 37.9037 | 0.82617 | 3 | 1 | 18 | 33.71 |
CCN1C(=O)NCS1(=O)=O | CCN1C(=O)NCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1NCS(=O)(=O)N1 | 164.186 | 34.6985 | -0.6812 | 3 | 1 | 18 | 66.48 |
OS(=O)(=O)CCOCC#C | C#CCOCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.182 | 36.0676 | -0.476 | 3 | 1 | 18 | 63.6 | |
OC1=C(CC#N)NC=C1Cl | N#CCc1[nH]cc(Cl)c1O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 156.572 | 36.7845 | 1.43978 | 2 | 2 | 15 | 59.81 |
CCC1=C(CO)SNC1=O | CCc1c(CO)s[nH]c1=O | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 159.21 | 40.2405 | 0.4911 | 3 | 2 | 19 | 53.09 |
CC(C)C1=CC(C)=C(C)S1 | Cc1cc(C(C)C)sc1C | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 154.278 | 47.882 | 3.48834 | 1 | 0 | 24 | 0 |
CC1=C(SC=C1C#N)C#C | C#Cc1scc(C#N)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 147.202 | 41.706 | 1.9095 | 2 | 0 | 15 | 23.79 |
CS(=O)(=O)C(=CN)C(N)=N | CS(=O)(=O)C(=CN)C(=N)N | false | CCC(C(C)C)C(C)(C)C | 163.202 | 39.0283 | -1.23293 | 4 | 3 | 19 | 110.03 | |
CC=CC(=CC)S(O)(=O)=O | CC=CC(=CC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 162.21 | 40.1196 | 1.3541 | 2 | 1 | 20 | 54.37 | |
CC1=NSC=C1CC(N)=N | Cc1nscc1CC(=N)N | false | CC(C)CC1CCCC1C | c1cnsc1 | 155.226 | 42.4691 | 0.92999 | 3 | 2 | 19 | 62.76 |
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