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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=CNC1=C2NCC2=CS1 | O=CNc1scc2c1NC2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 154.194 | 41.3324 | 1.2419 | 3 | 2 | 16 | 41.13 |
CC12CC(C1)ONS2(=O)=O | CC12CC(C1)ONS2(=O)=O | true | CC1(C)CCC2CC1(C)C2 | O=S1(=O)NOC2CC1C2 | 163.198 | 34.5675 | -0.2279 | 3 | 1 | 19 | 55.4 |
CC1CC1S(=O)(=O)CC=O | CC1CC1S(=O)(=O)CC=O | true | CCCC(C)(C)C1CC1C | C1CC1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
NC1=C(O)C=C(CC=O)S1 | Nc1sc(CC=O)cc1O | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 157.194 | 40.1642 | 0.7773 | 4 | 2 | 17 | 63.32 |
CC1COCC=CS1(=O)=O | CC1COCC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCOCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
C1C=NOC1C1=CSC=C1 | C1=NOC(c2ccsc2)C1 | false | C1CCC(C2CCCC2)C1 | C1=NOC(c2ccsc2)C1 | 153.206 | 41.254 | 2.1953 | 3 | 0 | 17 | 21.59 |
OC1COCC=CS1(=O)=O | O=S1(=O)C=CCOCC1O | false | CC1CCCCCC1(C)C | O=S1(=O)C=CCOCC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CC1CS(=O)(=O)OC1CO | CC1CS(=O)(=O)OC1CO | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 166.198 | 34.9096 | -0.6566 | 4 | 1 | 20 | 63.6 |
CN1CC2=C(C=CS2)C1=N | CN1Cc2sccc2C1=N | false | CC1CC2CCCC2C1C | N=C1NCc2sccc21 | 152.222 | 42.6147 | 1.51887 | 2 | 1 | 18 | 27.09 |
CN1C=NCCCNC1=S | CN1C=NCCCNC1=S | true | CC1CCCCCCC1C | S=C1NC=NCCCN1 | 157.242 | 46.3397 | 0.2247 | 2 | 1 | 21 | 27.63 |
NCC1CC2=C(N1)SC=N2 | NCC1Cc2ncsc2N1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)NCC2 | 155.226 | 42.2831 | 0.4384 | 4 | 2 | 19 | 50.94 |
CC1CS(=O)(=O)C1(O)C#N | CC1CS(=O)(=O)C1(O)C#N | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCC1 | 161.182 | 33.5136 | -0.73692 | 4 | 1 | 17 | 78.16 |
CC1=C2NCCN2C(=N)S1 | Cc1sc(=N)n2c1NCC2 | false | CC1CC(C)C2CCCC12 | N=c1scc2n1CCN2 | 155.226 | 41.3904 | 0.76299 | 4 | 2 | 19 | 40.81 |
CN1CC(N)C2=C1C=NS2 | CN1CC(N)c2sncc21 | false | CC1CC(C)C2CCCC12 | c1nsc2c1NCC2 | 155.226 | 42.3124 | 0.5927 | 4 | 1 | 19 | 42.15 |
CCC1NC(=S)N(C)N=C1 | CCC1C=NN(C)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NCC=NN1 | 157.242 | 46.0677 | 0.5707 | 2 | 1 | 21 | 27.63 |
C=CCN1N=CONC1=S | C=CCN1N=CONC1=S | true | CCCC1CCCCC1C | S=C1NN=CON1 | 157.198 | 42.2137 | 0.2374 | 3 | 1 | 17 | 36.86 |
CC(N)=C(C#C)S(C)(=O)=O | C#CC(=C(C)N)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 159.21 | 40.5642 | -0.1456 | 3 | 1 | 19 | 60.16 | |
CC(C)N(CC=C)C(N)=S | C=CCN(C(N)=S)C(C)C | false | CCCC(C(C)C)C(C)C | 158.27 | 48.8244 | 1.1264 | 1 | 1 | 24 | 29.26 | |
NC(=O)NS(=O)(=O)C1CC1 | NC(=O)NS(=O)(=O)C1CC1 | true | CC(C)CC(C)(C)C1CC1 | C1CC1 | 164.186 | 34.6609 | -0.8531 | 3 | 2 | 18 | 89.26 |
CN1NC2(CC2)CNC1=S | CN1NC2(CC2)CNC1=S | true | CC1CCC2(CC2)CC1C | S=C1NCC2(CC2)NN1 | 157.242 | 43.4644 | -0.1565 | 2 | 2 | 21 | 27.3 |
CCC(CC#N)S(O)(=O)=O | CCC(CC#N)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 163.198 | 35.8576 | 0.56648 | 3 | 1 | 19 | 78.16 | |
CCC1=NC(C#N)=C(C)S1 | CCc1nc(C#N)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 152.222 | 40.944 | 1.8856 | 3 | 0 | 18 | 36.68 |
NCC1=C(Cl)C=C(N)N1O | NCc1c(Cl)cc(N)n1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.592 | 38.9303 | 0.4197 | 4 | 3 | 18 | 77.2 |
OC(CC#N)C1=NC=CS1 | N#CCC(O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.194 | 37.3038 | 1.09018 | 4 | 1 | 16 | 56.91 |
CC1CCC2=C(O1)N=CS2 | CC1CCc2scnc2O1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)CCCO2 | 155.222 | 40.525 | 1.8566 | 3 | 0 | 19 | 22.12 |
NC1C(=C)CC2=C1C=CS2 | C=C1Cc2sccc2C1N | false | CC1CC2CCCC2C1C | C=C1Cc2ccsc2C1 | 151.234 | 44.0914 | 1.8602 | 2 | 1 | 19 | 26.02 |
C=C1OCC2=C1NC(=N)S2 | C=C1OCc2sc(=N)[nH]c21 | false | CC1CC2CCC(C)C2C1 | C=C1OCc2sc(=N)[nH]c21 | 154.194 | 38.3474 | 1.05657 | 3 | 2 | 16 | 48.87 |
CCC=CC1=NSC=C1Cl | CCC=Cc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 173.668 | 46.449 | 3.2197 | 2 | 0 | 18 | 12.89 |
CCC1=C(CCN)SN=C1 | CCc1cnsc1CCN | false | CCCC1CCCC1CC | c1cnsc1 | 156.254 | 44.2504 | 1.2067 | 3 | 1 | 22 | 38.91 |
CN(NC=O)C(=S)N1CC1 | CN(NC=O)C(=S)N1CC1 | true | CCCC(C)C(C)C1CC1 | C1CN1 | 159.214 | 41.1337 | -0.8203 | 2 | 1 | 19 | 35.35 |
O=CN1OCC2=CSC=C12 | O=CN1OCc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CON2 | 155.178 | 37.651 | 1.1561 | 3 | 0 | 15 | 29.54 |
CC1C2C=C(C)C1S2(=O)=O | CC1=CC2C(C)C1S2(=O)=O | false | CC1CC2C(C)C1C2(C)C | O=S1(=O)C2C=CC1C2 | 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
NC(=N)C1=CC(CO)=CS1 | N=C(N)c1cc(CO)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.21 | 41.2579 | 0.52447 | 3 | 3 | 18 | 70.1 |
CCN(C=O)C1=CN=NS1 | CCN(C=O)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 157.198 | 38.993 | 0.5208 | 4 | 0 | 17 | 46.09 |
COCC1N=CNS1(=O)=O | COCC1N=CNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CN=CN1 | 164.186 | 36.2115 | -1.0798 | 4 | 1 | 18 | 67.76 |
OC1=C2CCCC(S2)=C1O | Oc1c2sc(c1O)CCC2 | false | CC1C2CCCC(C2)C1C | c1cc2sc1CCC2 | 156.206 | 39.6736 | 1.648 | 3 | 2 | 18 | 40.46 |
O=S1(=O)C=C2CCOC2=C1 | O=S1(=O)C=C2CCOC2=C1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2CCOC2=C1 | 158.178 | 35.6548 | 0.5604 | 3 | 0 | 16 | 43.37 |
COC1=C(C)SC(=N)N1N | COc1c(C)sc(=N)n1N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 159.214 | 39.6031 | 0.05989 | 5 | 2 | 19 | 64.03 |
NC(=S)NC1(CNC1)C=C | C=CC1(NC(N)=S)CNC1 | false | CCC1(CC(C)C)CCC1 | C1CNC1 | 157.242 | 45.7188 | -0.6524 | 2 | 3 | 21 | 50.08 |
OC1CCOC2=C1C=CS2 | OC1CCOc2sccc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)OCCC2 | 156.206 | 39.3908 | 1.564 | 3 | 1 | 18 | 29.46 |
CC1NC(=O)C2=C1C=CS2 | CC1NC(=O)c2sccc21 | false | CC1CC(C)C2CCCC12 | O=C1NCc2ccsc21 | 153.206 | 40.2002 | 1.5525 | 2 | 1 | 17 | 29.1 |
CC(C=NNC(N)=S)C#N | CC(C#N)C=NNC(N)=S | false | CCC(C)CCCC(C)C | 156.214 | 43.1901 | -0.03492 | 3 | 2 | 18 | 74.2 | |
C1COC2=C(CO1)C=NS2 | c1nsc2c1COCCO2 | false | C1CCC2CCCC2CC1 | c1nsc2c1COCCO2 | 157.194 | 37.265 | 1.0521 | 4 | 0 | 17 | 31.35 |
CCS(=O)(=O)NNC1CC1 | CCS(=O)(=O)NNC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 164.23 | 38.7542 | -0.4073 | 3 | 2 | 22 | 58.2 |
C=C1N=CNNCS1(=O)=O | C=C1N=CNNCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1N=CNNCS1(=O)=O | 161.186 | 37.6902 | -1.034 | 5 | 2 | 17 | 70.56 |
CC(O)CS(=O)(=O)CC#C | C#CCS(=O)(=O)CC(C)O | false | CCCC(C)(C)CC(C)C | 162.21 | 39.1676 | -0.5848 | 3 | 1 | 20 | 54.37 | |
CCC1=NC2=NSN=C2O1 | CCc1nc2nsnc2o1 | false | CCC1CC2CCCC2C1 | c1nc2nsnc2o1 | 155.182 | 36.854 | 1.2417 | 5 | 0 | 15 | 51.81 |
ON1C(=S)NC2CC12C=C | C=CC12CC1NC(=S)N2O | false | CCC12CC1CC(C)C2C | S=C1NC2CC2N1 | 156.21 | 40.6922 | 0.2628 | 2 | 2 | 18 | 35.5 |
NN1SC(=CC1=NO)C#C | C#Cc1cc(=NO)n(N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 155.182 | 37.7439 | -0.4654 | 5 | 2 | 15 | 63.54 |
NC1CC(N)C2=C1SN=C2 | NC1CC(N)c2sncc21 | false | CC1CC(C)C2CCCC12 | c1nsc2c1CCC2 | 155.226 | 40.5878 | 0.5464 | 4 | 2 | 19 | 64.93 |
O=S1(=O)NCC(ON1)C#C | C#CC1CNS(=O)(=O)NO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)NCCON1 | 162.17 | 33.7642 | -1.6426 | 3 | 2 | 16 | 67.43 |
CCOC1=C(SN=N1)C=C | C=Cc1snnc1OCC | false | CCCC1CCCC1CC | c1csnn1 | 156.21 | 41.169 | 1.5798 | 4 | 0 | 18 | 35.01 |
ClC1=C(OC=C1)C1CNC1 | Clc1ccoc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1coc(C2CNC2)c1 | 157.6 | 39.3287 | 1.6198 | 2 | 1 | 18 | 25.17 |
CC(N(C)N=C)S(C)(=O)=O | C=NN(C)C(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.23 | 41.6178 | -0.0756 | 4 | 0 | 22 | 49.74 | |
COS(=O)(=O)C(O)CC#C | C#CCC(O)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 164.182 | 35.3856 | -0.6957 | 4 | 1 | 18 | 63.6 | |
CC1CN(C=C)C(=S)N1O | C=CN1CC(C)N(O)C1=S | false | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 158.226 | 42.5885 | 0.8101 | 2 | 1 | 20 | 26.71 |
CNC1=C(SC=N1)[N+]([O-])=O | CNc1ncsc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cscn1 | 159.17 | 38.3151 | 1.093 | 5 | 1 | 15 | 68.06 |
O=S1(=O)NC2C=CC1C=C2 | O=S1(=O)NC2C=CC1C=C2 | true | CC1(C)CC2CCC1CC2 | O=S1(=O)NC2C=CC1C=C2 | 157.194 | 37.9115 | -0.2174 | 2 | 1 | 17 | 46.17 |
CC1(CN)CN(O)C(=S)N1 | CC1(CN)CN(O)C(=S)N1 | true | CCC1(C)CC(C)C(C)C1 | S=C1NCCN1 | 161.23 | 41.6856 | -0.7169 | 3 | 3 | 21 | 61.52 |
CC1=CC2=C(O1)SC(N)=C2 | Cc1cc2cc(N)sc2o1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
OC12C3CC(OC13)S2(=O)=O | O=S1(=O)C2CC3C(O2)C31O | false | CC1(C)C2CC3C(C2)C31C | O=S1(=O)C2CC3C(O2)C31 | 162.166 | 30.6376 | -1.1518 | 4 | 1 | 16 | 63.6 |
N=C(C#C)N1SC(=O)C=C1 | C#CC(=N)n1ccc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 152.178 | 40.5367 | 0.36837 | 4 | 1 | 14 | 45.85 |
O=CNC=NC1=NC=CS1 | O=CNC=Nc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.182 | 39.4657 | 0.5489 | 4 | 1 | 15 | 54.35 |
C=C(C1CO1)S(=O)(=O)C=O | C=C(C1CO1)S(=O)(=O)C=O | true | CCC(C)(C)C(C)C1CC1 | C1CO1 | 162.166 | 34.5503 | -0.4961 | 4 | 0 | 16 | 63.74 |
CC1=C(CCO1)S(O)(=O)=O | CC1=C(S(=O)(=O)O)CCO1 | false | CC1CCCC1C(C)(C)C | C1=COCC1 | 164.182 | 34.8176 | 0.526 | 3 | 1 | 18 | 63.6 |
CC1=C(Cl)C(N)=C(O)N1N | Cc1c(Cl)c(N)c(O)n1N | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.4066 | 0.45152 | 4 | 3 | 18 | 77.2 |
OC1CC1N1SC(=N)N=C1 | N=c1ncn(C2CC2O)s1 | false | CC1CCC(C2CC2C)C1 | N=c1ncn(C2CC2)s1 | 157.198 | 35.6195 | -0.27023 | 5 | 2 | 17 | 61.9 |
NCC(=NO)C1=CSC=C1 | NCC(=NO)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.21 | 41.6969 | 0.8851 | 4 | 2 | 18 | 58.61 |
OC1CCC2=C1C(Cl)=CN2 | OC1CCc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c([nH]1)CCC2 | 157.6 | 39.0835 | 1.6477 | 1 | 2 | 18 | 36.02 |
C=NN1CCS(=O)(=O)C1=N | C=NN1CCS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1NCCS1(=O)=O | 161.186 | 37.7685 | -0.73283 | 4 | 1 | 17 | 73.59 |
OC1C(=N)N2CC2S1(=O)=O | N=C1C(O)S(=O)(=O)C2CN12 | false | CC1C2CC2C(C)(C)C1C | N=C1CS(=O)(=O)C2CN12 | 162.17 | 33.1473 | -1.64783 | 4 | 2 | 16 | 81.23 |
N=C1NN=C(CC2CO2)S1 | N=c1[nH]nc(CC2CO2)s1 | false | CC1CCC(CC2CC2)C1 | N=c1[nH]nc(CC2CO2)s1 | 157.198 | 35.7634 | -0.10803 | 4 | 2 | 17 | 65.06 |
CC1C(C)N1NS(C)(=O)=O | CC1C(C)N1NS(C)(=O)=O | true | CC1C(C)C1CC(C)(C)C | C1CN1 | 164.23 | 38.7425 | -0.4568 | 3 | 1 | 22 | 49.18 |
NC1=C(N)N=C(CC#C)S1 | C#CCc1nc(N)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 153.21 | 43.4758 | 0.4832 | 4 | 2 | 17 | 64.93 |
CCNS(=O)(=O)C1(C)CO1 | CCNS(=O)(=O)C1(C)CO1 | true | CCCC(C)(C)C1(C)CC1 | C1CO1 | 165.214 | 36.9535 | -0.3279 | 3 | 1 | 21 | 58.7 |
CC(=C)C1=C(Cl)C=C(O)O1 | C=C(C)c1oc(O)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1ccoc1 | 158.584 | 40.0908 | 2.6717 | 2 | 1 | 17 | 33.37 |
CN(N=CC=C)S(C)(=O)=O | C=CC=NN(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.214 | 41.2958 | 0.0496 | 3 | 0 | 20 | 49.74 | |
CCC(O)S(=O)(=O)CC#N | CCC(O)S(=O)(=O)CC#N | true | CCCC(C)(C)C(C)CC | 163.198 | 35.6976 | -0.34682 | 4 | 1 | 19 | 78.16 | |
OCC1C=CC(O)S1(=O)=O | O=S1(=O)C(O)C=CC1CO | false | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CC1 | 164.182 | 34.9404 | -1.3497 | 4 | 2 | 18 | 74.6 |
NCC1=C(OC=O)C=CS1 | NCc1sccc1OC=O | false | CCCC1CCCC1CC | c1ccsc1 | 157.194 | 38.9024 | 0.742 | 4 | 1 | 17 | 52.32 |
CC1C2CS(=O)(=O)N=CN12 | CC1C2CS(=O)(=O)N=CN12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)CC2CN2C=N1 | 160.198 | 37.3678 | -0.5692 | 3 | 0 | 18 | 49.51 |
COCC1COS(=O)(=O)C1 | COCC1COS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 166.198 | 35.1048 | -0.391 | 4 | 0 | 20 | 52.6 |
CC(N)CC1=CSNC1=O | CC(N)Cc1cs[nH]c1=O | false | CC(C)CC1CCCC1C | O=c1ccs[nH]1 | 158.226 | 42.2931 | 0.3261 | 3 | 2 | 20 | 58.88 |
CC1=C(CS(=O)(=O)C1)C=C | C=CC1=C(C)CS(=O)(=O)C1 | false | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CC1 | 158.222 | 41.5508 | 0.9173 | 2 | 0 | 20 | 34.14 |
O=C1NSC(CC2CN2)=C1 | O=c1cc(CC2CN2)s[nH]1 | false | CC1CCC(CC2CC2)C1 | O=c1cc(CC2CN2)s[nH]1 | 156.21 | 40.4344 | -0.0493 | 3 | 2 | 18 | 54.8 |
CCC(N)C1=CN=C(N)S1 | CCC(N)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.242 | 43.7458 | 1.1351 | 4 | 2 | 21 | 64.93 |
NN1CCN(C2CC2)C1=S | NN1CCN(C2CC2)C1=S | true | CC1CCC(C2CC2)C1C | S=C1NCCN1C1CC1 | 157.242 | 43.2194 | -0.075 | 2 | 1 | 21 | 32.5 |
CC1=C(N=CS1)C1CCC1 | Cc1scnc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1nc(C2CCC2)cs1 | 153.25 | 43.443 | 2.71902 | 2 | 0 | 21 | 12.89 |
O=S1(=O)OCC2=NNCC12 | O=S1(=O)OCC2=NNCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2=NNCC21 | 162.17 | 34.0975 | -1.3258 | 5 | 1 | 16 | 67.76 |
CC(O)C1=CC(O)=C(C)S1 | Cc1sc(C(C)O)cc1O | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 158.222 | 41.3546 | 1.81542 | 3 | 2 | 20 | 40.46 |
C(CC1=CN=NS1)C1CN1 | c1nnsc1CCC1CN1 | false | C1CCC(CCC2CC2)C1 | c1nnsc1CCC1CN1 | 155.226 | 40.0207 | 0.4425 | 4 | 1 | 19 | 47.72 |
CC1=NSC2=C1C=CN2N | Cc1nsc2c1ccn2N | false | CC1CCC2C(C)CCC12 | c1cc2cnsc2[nH]1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
CC1C2CN1CS(=O)(=O)C2 | CC1C2CN1CS(=O)(=O)C2 | true | CC1C2CC1CC(C)(C)C2 | O=S1(=O)CC2CN(C2)C1 | 161.226 | 38.3118 | -0.3074 | 3 | 0 | 21 | 37.38 |
C#CC1=NC2=C(O1)C=CS2 | C#Cc1nc2sccc2o1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CC(O)C(C)NC(=S)NN | CC(O)C(C)NC(=S)NN | true | CCC(C)CC(C)C(C)C | 163.246 | 44.1996 | -0.9065 | 3 | 4 | 23 | 70.31 | |
N=C1NC(=S)NC2CC1C2 | N=C1NC(=S)NC2CC1C2 | true | CC1CC2CC(C2)C(C)C1 | N=C1NC(=S)NC2CC1C2 | 155.226 | 43.1081 | 0.21997 | 2 | 3 | 19 | 47.91 |
CNN1NC(=O)C(Cl)=C1C | CNn1[nH]c(=O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 161.592 | 40.0844 | 0.31152 | 3 | 2 | 18 | 49.82 |
CS(=O)(=O)NCCCCO | CS(=O)(=O)NCCCCO | true | CCCCCCC(C)(C)C | 167.23 | 39.1663 | -0.6919 | 3 | 2 | 23 | 66.4 | |
CS(=O)(=O)NCCN1CC1 | CS(=O)(=O)NCCN1CC1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 164.23 | 39.2865 | -1.1488 | 3 | 1 | 22 | 49.18 |
CNC(=S)N(N)CC1CC1 | CNC(=S)N(N)CC1CC1 | true | CCC(C)C(C)CC1CC1 | C1CC1 | 159.258 | 45.2751 | 0.0764 | 2 | 2 | 23 | 41.29 |
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