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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=C)S(=O)(=O)NC(C)=O | C=C(C)S(=O)(=O)NC(C)=O | false | CC(C)CC(C)(C)C(C)C | 163.198 | 37.5505 | -0.0141 | 3 | 1 | 19 | 63.24 | |
CNC1=C(Cl)C=C(OC)O1 | CNc1oc(OC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 161.588 | 39.8167 | 1.9833 | 3 | 1 | 18 | 34.4 |
C=CC=C1NC(=S)NC1=O | C=CC=C1NC(=S)NC1=O | true | CCCC1CC(C)CC1C | C=C1NC(=S)NC1=O | 154.194 | 42.1564 | 0.0606 | 2 | 2 | 16 | 41.13 |
CS(=O)(=O)CCC=CCO | CS(=O)(=O)CCC=CCO | true | CCCCCCC(C)(C)C | 164.226 | 40.5536 | -0.0304 | 3 | 1 | 22 | 54.37 | |
CC1=C2N=CNOC2=NS1 | Cc1snc2c1N=CNO2 | false | CC1CCC2CCCCC12 | C1=Nc2csnc2ON1 | 155.182 | 38.7667 | 1.00832 | 5 | 1 | 15 | 46.51 |
CS(=O)(=O)CNC1COC1 | CS(=O)(=O)CNC1COC1 | true | CC(C)(C)CCC1CCC1 | C1COC1 | 165.214 | 37.4535 | -1.0231 | 4 | 1 | 21 | 55.4 |
CCC1=C(SN=C1)C(C)O | CCc1cnsc1C(C)O | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.238 | 42.1258 | 1.7588 | 3 | 1 | 21 | 33.12 |
ONC(=N)CC1=CSN=C1 | N=C(Cc1cnsc1)NO | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 38.4669 | 0.64167 | 4 | 3 | 17 | 69 |
CNC1=CC(=O)N(S1)C=C | C=Cn1sc(NC)cc1=O | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 156.21 | 44.5127 | 1.052 | 4 | 1 | 18 | 34.03 |
C1CC(C=C1)C1=NSN=C1 | C1=CC(c2cnsn2)CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cnsn2)CC1 | 152.222 | 41.024 | 1.9717 | 3 | 0 | 18 | 25.78 |
CC1=CC=CCS(=O)(=O)O1 | CC1=CC=CCS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=CC=CO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC(=N)N1C(=O)SC=C1C | CC(=N)n1c(C)csc1=O | false | CC(C)C1C(C)CCC1C | O=c1[nH]ccs1 | 156.21 | 42.1147 | 1.06349 | 4 | 1 | 18 | 45.85 |
CC(C#N)N(N=C)C(N)=S | C=NN(C(N)=S)C(C)C#N | false | CCC(C)C(CC)C(C)C | 156.214 | 43.2484 | 0.05968 | 3 | 1 | 18 | 65.41 | |
ON=CC(=C)C1=NSC=C1 | C=C(C=NO)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.194 | 41.4265 | 1.6163 | 4 | 1 | 16 | 45.48 |
S=C1NCC2ON=CC2N1 | S=C1NCC2ON=CC2N1 | true | CC1CCC2CCCC2C1 | S=C1NCC2ON=CC2N1 | 157.198 | 40.8894 | -0.7827 | 3 | 2 | 17 | 45.65 |
CC1N=CN2SC(=O)C=C12 | CC1N=Cn2sc(=O)cc21 | false | CC1CC2CCC(C)C2C1 | O=c1cc2n(s1)C=NC2 | 154.194 | 40.884 | 0.8608 | 4 | 0 | 16 | 34.36 |
NN1C(=O)CC2=C1N=CS2 | NN1C(=O)Cc2scnc21 | false | CC1CC2CCCC2C1C | O=C1Cc2scnc2N1 | 155.182 | 37.4914 | -0.0941 | 4 | 1 | 15 | 59.22 |
CC1CC(C(C)=O)S1(=O)=O | CC(=O)C1CC(C)S1(=O)=O | false | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 37.4678 | 0.151 | 3 | 0 | 20 | 51.21 |
CN1C=CC(NC1=S)C#C | C#CC1C=CN(C)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 152.222 | 45.2577 | 0.3218 | 1 | 1 | 18 | 15.27 |
OC1=C(CNC=N)SC=C1 | N=CNCc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 41.6072 | 1.15037 | 3 | 3 | 18 | 56.11 |
CC=C(C)N1N=NSC1=O | CC=C(C)n1nnsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]nns1 | 157.198 | 39.79 | 0.5805 | 5 | 0 | 17 | 47.78 |
NC(=C)C1=CNSC1=NO | C=C(N)c1c[nH]sc1=NO | false | CCC1CCCC1C(C)C | N=c1cc[nH]s1 | 157.198 | 39.2406 | 0.2955 | 4 | 3 | 17 | 74.4 |
CC1(N)CCC2=C1C=NS2 | CC1(N)CCc2sncc21 | false | CC1(C)CCC2CCCC21 | c1nsc2c1CCC2 | 154.238 | 41.9744 | 1.2632 | 3 | 1 | 20 | 38.91 |
C=NN=CS(=O)(=O)N1CC1 | C=NN=CS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 161.186 | 38.5338 | -0.7243 | 4 | 0 | 17 | 61.87 |
CCCN(C)S(=O)(=O)NC | CCCN(C)S(=O)(=O)NC | true | CCCC(C)C(C)(C)CC | 166.246 | 40.9005 | -0.2076 | 2 | 1 | 24 | 49.41 | |
CC1CC1S(=O)(=O)C(N)=O | CC1CC1S(=O)(=O)C(N)=O | true | CC1CC1C(C)(C)C(C)C | C1CC1 | 163.198 | 36.0722 | -0.1117 | 3 | 1 | 19 | 77.23 |
CC1=NS(=O)(=O)C=C1C=O | CC1=NS(=O)(=O)C=C1C=O | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 159.166 | 36.1758 | -0.1265 | 3 | 0 | 15 | 63.57 |
COC1=C(C)SC(C)=C1O | COc1c(C)sc(C)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.222 | 42.0098 | 2.07914 | 3 | 1 | 20 | 29.46 |
C=NNC(=N)C1=CSC=C1 | C=NNC(=N)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 153.21 | 43.8324 | 1.27867 | 3 | 2 | 17 | 48.24 |
CN1CC=NN(C=O)C1=S | CN1CC=NN(C=O)C1=S | true | CCC1CCCC(C)C1C | S=C1NCC=NN1 | 157.198 | 41.623 | -0.3391 | 3 | 0 | 17 | 35.91 |
CC1=NC(=N)S(=O)(=O)C=N1 | CC1=NC(=N)S(=O)(=O)C=N1 | true | CC1CCC(C)(C)C(C)C1 | N=C1N=CN=CS1(=O)=O | 159.17 | 38.2475 | -0.20373 | 4 | 1 | 15 | 82.71 |
CCC1(CS(=O)(=O)C1)C#C | C#CC1(CC)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 158.222 | 40.2108 | 0.4444 | 2 | 0 | 20 | 34.14 |
CCOC(C#C)S(C)(=O)=O | C#CC(OCC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.21 | 39.0908 | 0.0268 | 3 | 0 | 20 | 43.37 | |
ON=CC(=C)C1=CN=CS1 | C=C(C=NO)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.194 | 41.4265 | 1.6163 | 4 | 1 | 16 | 45.48 |
CC(C)(C)S(=O)(=O)CC=O | CC(C)(C)S(=O)(=O)CC=O | true | CCCC(C)(C)C(C)(C)C | 164.226 | 39.6038 | 0.3986 | 3 | 0 | 22 | 51.21 | |
C=COC1=C(SC=N1)C#N | C=COc1ncsc1C#N | false | CCCC1CCCC1CC | c1cscn1 | 152.178 | 37.654 | 1.53708 | 4 | 0 | 14 | 45.91 |
CNN=C(C)C1=CSC=C1 | CNN=C(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.238 | 45.5897 | 1.6915 | 3 | 1 | 20 | 24.39 |
CCC1CC1S(=O)(=O)C#C | C#CS(=O)(=O)C1CC1CC | false | CCC1CC1C(C)(C)CC | C1CC1 | 158.222 | 39.9388 | 0.7904 | 2 | 0 | 20 | 34.14 |
O=S1(=O)CC2NC1C1OC21 | O=S1(=O)CC2NC1C1OC21 | true | CC1(C)CC2CC1C1CC21 | O=S1(=O)CC2NC1C1OC21 | 161.182 | 33.1595 | -1.5199 | 4 | 1 | 17 | 58.7 |
CNN=C1N(C)SC=C1Cl | CNN=c1c(Cl)csn1C | false | CCCC1C(C)CCC1C | N=c1ccs[nH]1 | 177.66 | 42.9227 | 0.7751 | 4 | 1 | 18 | 29.32 |
C=C1C(=CCS1(=O)=O)C#C | C#CC1=CCS(=O)(=O)C1=C | false | CCC1CCC(C)(C)C1C | C=C1C=CCS1(=O)=O | 154.19 | 39.8428 | 0.4881 | 2 | 0 | 16 | 34.14 |
CCC1=NOC2=C1C=CS2 | CCc1noc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cnoc2s1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
CC1NC(=S)NC11CC1O | CC1NC(=S)NC12CC2O | false | CC1CC(C)C2(C1)CC2C | S=C1NCC2(CC2)N1 | 158.226 | 41.6862 | -0.644 | 2 | 3 | 20 | 44.29 |
CNCCS(=O)(=O)CCO | CNCCS(=O)(=O)CCO | true | CCCCC(C)(C)CCC | 167.23 | 39.6663 | -1.3871 | 4 | 2 | 23 | 66.4 | |
CC(N)C(C)S(=O)(=O)NO | CC(N)C(C)S(=O)(=O)NO | true | CCC(C)(C)C(C)C(C)C | 168.218 | 36.9534 | -0.9693 | 4 | 3 | 22 | 92.42 | |
CCC1=CC(Cl)=C(C)N=N1 | CCc1cc(Cl)c(C)nn1 | false | CCC1CCC(C)C(C)C1 | c1ccnnc1 | 156.616 | 41.157 | 2.00082 | 2 | 0 | 19 | 25.78 |
CNC(=S)N(N)C=CCO | CNC(=S)N(N)C=CCO | true | CCCCC(C)C(C)CC | 161.23 | 43.9099 | -0.8276 | 3 | 3 | 21 | 61.52 | |
CC1(O)CN(N=C)S1(=O)=O | C=NN1CC(C)(O)S1(=O)=O | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 164.186 | 35.7986 | -1.0441 | 4 | 1 | 18 | 69.97 |
CN=C1N(O)SN=C1C#C | C#Cc1nsn(O)c1=NC | false | CCC1CCC(C)C1CC | N=c1cns[nH]1 | 155.182 | 36.7105 | -0.3063 | 5 | 1 | 15 | 50.41 |
CNNS(=O)(=O)C=CC=O | CNNS(=O)(=O)C=CC=O | true | CCCCC(C)(C)CCC | 164.186 | 36.3192 | -1.2472 | 4 | 2 | 18 | 75.27 | |
CCC(=C)C1=CSC(=O)S1 | C=C(CC)c1csc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1sccs1 | 172.274 | 47.791 | 2.593 | 3 | 0 | 18 | 17.07 |
CNC1=C(C)SN=C1NO | CNc1c(NO)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 159.214 | 41.8069 | 1.29432 | 5 | 3 | 19 | 57.18 |
NC1=CSC=C1C(=C)C=O | C=C(C=O)c1cscc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 153.206 | 43.8294 | 1.5424 | 3 | 1 | 17 | 43.09 |
CNC1=CC(=CS1)C(C)N | CNc1cc(C(C)N)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.254 | 46.4681 | 1.8095 | 3 | 2 | 22 | 38.05 |
COS(=O)(=O)COCC=C | C=CCOCS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 166.198 | 36.9448 | 0.1227 | 4 | 0 | 20 | 52.6 | |
ClC1=CC=C(NN=C)C=C1 | C=NNc1ccc(Cl)cc1 | false | CCCC1CCC(C)CC1 | c1ccccc1 | 154.6 | 44.6237 | 2.3675 | 2 | 1 | 17 | 24.39 |
CC=C1CC(O)S(=O)(=O)C1 | CC=C1CC(O)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CCS(=O)(=O)C1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CN1CCC(O)S(=O)(=O)N1 | CN1CCC(O)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCNN1 | 166.202 | 35.3093 | -1.5253 | 4 | 2 | 20 | 69.64 |
CC1CC(=O)CCS1(=O)=O | CC1CC(=O)CCS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=C1CCS(=O)(=O)CC1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
NC1=C2C(OC2=NS1)C=C | C=CC1Oc2nsc(N)c21 | false | CCC1CC2CCC(C)C12 | c1snc2c1CO2 | 154.194 | 40.0924 | 1.3448 | 4 | 1 | 16 | 48.14 |
CCC1=CS(=O)(=O)C(C)C1 | CCC1=CS(=O)(=O)C(C)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
OC1=CC(NCC#C)=NS1 | C#CCNc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 154.194 | 41.1015 | 0.8938 | 4 | 2 | 16 | 45.15 |
N=C1SN=CN1C1CCC1 | N=c1sncn1C1CCC1 | false | CC1CCCC1C1CCC1 | N=c1sncn1C1CCC1 | 155.226 | 38.8467 | 1.14907 | 4 | 1 | 19 | 41.67 |
NC1=C(C=C)C(Cl)=CN1O | C=Cc1c(Cl)cn(O)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.588 | 41.1299 | 1.604 | 3 | 2 | 17 | 51.18 |
CC(=C)OC1=NC(N)=CS1 | C=C(C)Oc1nc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 156.21 | 41.9684 | 1.6377 | 4 | 1 | 18 | 48.14 |
CS(=O)(=O)C1COC1C#C | C#CC1OCC1S(C)(=O)=O | false | CCC1CCC1C(C)(C)C | C1COC1 | 160.194 | 37.2048 | -0.5684 | 3 | 0 | 18 | 43.37 |
COCC1=CNC(C)=C1Cl | COCc1c[nH]c(C)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.616 | 41.2527 | 2.12292 | 1 | 1 | 20 | 25.02 |
CC(C#C)(C#C)S(C)(=O)=O | C#CC(C)(C#C)S(C)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 156.206 | 40.9148 | 0.0561 | 2 | 0 | 18 | 34.14 | |
CC1(CS(=O)(=O)C#N)CC1 | CC1(CS(=O)(=O)C#N)CC1 | true | CCC(C)(C)CC1(C)CC1 | C1CC1 | 159.21 | 36.7408 | 0.68238 | 3 | 0 | 19 | 57.93 |
CC1=CN(N)C(CO)=C1Cl | Cc1cn(N)c(CO)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.2522 | 0.65602 | 3 | 2 | 19 | 51.18 |
CC1(C)C2CC(N2)S1(=O)=O | CC1(C)C2CC(N2)S1(=O)=O | true | CC1(C)C2CC(C2)C1(C)C | O=S1(=O)CC2CC1N2 | 161.226 | 38.3275 | -0.1186 | 3 | 1 | 21 | 46.17 |
NCS(=O)(=O)N1CC(N)C1 | NCS(=O)(=O)N1CC(N)C1 | true | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 165.218 | 37.5226 | -2.1247 | 4 | 2 | 21 | 89.42 |
C=C(CC1=CC=NS1)C=O | C=C(C=O)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.206 | 41.022 | 1.4407 | 3 | 0 | 17 | 29.96 |
COCCCCS(O)(=O)=O | COCCCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 168.214 | 37.5256 | 0.3008 | 3 | 1 | 22 | 63.6 | |
CNN1SC(C=C)=NC1=O | C=Cc1nc(=O)n(NC)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ncs[nH]1 | 157.198 | 41.7497 | 0.1211 | 5 | 1 | 17 | 46.92 |
CON=C(C#C)S(C)(=O)=O | C#CC(=NOC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.182 | 38.1208 | -0.3759 | 4 | 0 | 17 | 55.73 | |
OCC=CC1COS1(=O)=O | O=S1(=O)OCC1C=CCO | false | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
OCC1CS(=O)(=O)CCO1 | O=S1(=O)CCOC(CO)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCOCC1 | 166.198 | 35.4796 | -1.2077 | 4 | 1 | 20 | 63.6 |
CC1COC1C1=NN=NS1 | CC1COC1c1nnns1 | false | CC1CCC1C1CCCC1 | C1CC(c2nnns2)O1 | 157.198 | 35.561 | 0.6405 | 5 | 0 | 17 | 47.9 |
CCN1SN=C(NC)C1=O | CCn1snc(NC)c1=O | false | CCC1CCC(CC)C1C | O=c1cns[nH]1 | 159.214 | 41.5947 | 0.3664 | 5 | 1 | 19 | 46.92 |
CNN1C=CC=C(Cl)C1=O | CNn1cccc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1cccc[nH]1 | 158.588 | 40.9967 | 0.675 | 3 | 1 | 17 | 34.03 |
NC1=C(Cl)C(CCO)=CO1 | Nc1occ(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 161.588 | 38.9202 | 1.05 | 3 | 2 | 18 | 59.39 |
CC1N2CC2C2=C1C=CS2 | CC1c2ccsc2C2CN12 | false | CC1C2CCCC2C2CC12 | c1cc2c(s1)C1CN1C2 | 151.234 | 42.181 | 2.1794 | 2 | 0 | 19 | 3.01 |
CCC1=NC2=C(CCN2)S1 | CCc1nc2c(s1)CCN2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCN2 | 154.238 | 43.6857 | 1.6735 | 3 | 1 | 20 | 24.92 |
CC1=CCC2=CSC=C2O1 | CC1=CCc2cscc2O1 | false | CC1CCC2CCCC2C1 | C1=COc2cscc2C1 | 152.218 | 42.408 | 2.5868 | 2 | 0 | 18 | 9.23 |
O=S1(=O)CCN2CC2CN1 | O=S1(=O)CCN2CC2CN1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CCN2CC2CN1 | 162.214 | 37.1505 | -1.3964 | 3 | 1 | 20 | 49.18 |
CC(C)N1C(=N)SNC1=O | CC(C)n1c(=O)[nH]sc1=N | false | CC(C)C1C(C)CCC1C | N=c1[nH]c(=O)[nH]s1 | 159.214 | 39.1694 | 0.29827 | 4 | 2 | 19 | 61.64 |
CNC1=CSC=C1C=NN | CNc1cscc1C=NN | false | CCCC1CCCC1CC | c1ccsc1 | 155.226 | 45.6471 | 1.0824 | 4 | 2 | 19 | 50.41 |
CC=CN1C(=O)SC=C1C | CC=Cn1c(C)csc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 155.222 | 44.32 | 1.70882 | 3 | 0 | 19 | 22 |
ClC1=COC2=C1CON=C2 | Clc1coc2c1CON=C2 | false | CC1CCC2CCCCC12 | C1=NOCc2ccoc21 | 157.556 | 36.101 | 1.7971 | 3 | 0 | 14 | 34.73 |
CNC(=N)OC1=CN=CS1 | CNC(=N)Oc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 39.5284 | 0.67607 | 4 | 2 | 17 | 58 |
COC1=CCS(=O)(=O)C1=C | C=C1C(OC)=CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C=CCS1(=O)=O | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CNC1=CC(NOC)=NS1 | CNc1cc(NOC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 159.214 | 42.2924 | 1.1581 | 5 | 2 | 19 | 46.18 |
CC(C)=CC1=NNSC1=O | CC(C)=Cc1n[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cn[nH]s1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
CNS(=O)(=O)C1=CON=C1 | CNS(=O)(=O)c1cnoc1 | false | CCC(C)(C)C1CCCC1 | c1cnoc1 | 162.17 | 32.7485 | -0.4173 | 4 | 1 | 16 | 72.2 |
NC1=C(NC=N)C(O)=CS1 | N=CNc1c(O)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 157.198 | 42.8026 | 1.05487 | 4 | 4 | 17 | 82.13 |
CC1=C(C=CS1)C1CC1N | Cc1sccc1C1CC1N | false | CC1CCCC1C1CC1C | c1cc(C2CC2)cs1 | 153.25 | 44.3894 | 1.87112 | 2 | 1 | 21 | 26.02 |
CC1=C(NC(=S)NC1)C=C | C=CC1=C(C)CNC(=S)N1 | false | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 154.238 | 46.6334 | 0.9241 | 1 | 2 | 20 | 24.06 |
CC(C)C1=CSN=C1NO | CC(C)c1csnc1NO | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.226 | 41.6122 | 2.0676 | 4 | 2 | 20 | 45.15 |
CC(C)N(N(C)C)C(N)=S | CC(C)N(C(N)=S)N(C)C | false | CC(C)C(C(C)C)C(C)C | 161.274 | 47.4474 | 0.417 | 2 | 1 | 25 | 32.5 |
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