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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CON=CS(=O)(=O)C1 | CC1CON=CS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=NOCCC1 | 163.198 | 37.3948 | 0.0108 | 4 | 0 | 19 | 55.73 |
CN1C(C)(C)CNS1(=O)=O | CN1C(C)(C)CNS1(=O)=O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)NCCN1 | 164.23 | 38.7645 | -0.4552 | 2 | 1 | 22 | 49.41 |
CC1CC1OC1=NSN=N1 | CC1CC1Oc1nnsn1 | false | CC1CC1CC1CCCC1 | C1CC1Oc1nnsn1 | 157.198 | 35.901 | 0.7203 | 5 | 0 | 17 | 47.9 |
S=C1NCC2CC2(N1)C#N | N#CC12CC1CNC(=S)N2 | false | CCC12CC(C)CCC1C2 | S=C1NCC2CC2N1 | 153.21 | 40.1874 | -0.25362 | 2 | 2 | 17 | 47.85 |
C=C(CC1=NC=NS1)C=O | C=C(C=O)Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 154.194 | 38.817 | 0.8357 | 4 | 0 | 16 | 42.85 |
CCS(=O)(=O)C1=CCC=C1 | CCS(=O)(=O)C1=CCC=C1 | true | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC1=C(C)C(Cl)=C(O1)C#C | C#Cc1oc(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 154.596 | 41.127 | 2.53114 | 1 | 0 | 17 | 13.14 |
O=S(=O)(CC#C)OC1CC1 | C#CCS(=O)(=O)OC1CC1 | false | CCCC(C)(C)CC1CC1 | C1CC1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
CC1=CCN(O)S(=O)(=O)N1 | CC1=CCN(O)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)NC=CCN1 | 164.186 | 34.305 | -0.5706 | 3 | 2 | 18 | 69.64 |
OS(=O)(=O)C#CC#CC=O | O=CC#CC#CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 158.134 | 33.1646 | -0.9626 | 3 | 1 | 12 | 71.44 | |
CCN1N(C)SC(=O)C1=N | CCn1c(=N)c(=O)sn1C | false | CCC1C(C)CC(C)C1C | N=c1[nH][nH]sc1=O | 159.214 | 39.0787 | -0.25233 | 5 | 1 | 19 | 50.78 |
C=CCCN1SC=CC1=O | C=CCCn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 155.222 | 43.393 | 1.4859 | 3 | 0 | 19 | 22 |
CN(C(=C)C#N)S(C)(=O)=O | C=C(C#N)N(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 160.198 | 37.3598 | -0.08492 | 3 | 0 | 18 | 61.17 | |
CNC1=CSC(C#C)=C1O | C#Cc1scc(NC)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.206 | 43.4655 | 1.4767 | 3 | 2 | 17 | 32.26 |
CC(=C)C1=C(SN=C1)C#N | C=C(C)c1cnsc1C#N | false | CCC1CCCC1C(C)C | c1cnsc1 | 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
CS(=O)(=O)C1=CNC(O)=C1 | CS(=O)(=O)c1c[nH]c(O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 161.182 | 35.5673 | 0.1238 | 3 | 2 | 17 | 70.16 |
N=C1SC=C2C=NC(=O)N12 | N=c1scc2n1C(=O)N=C2 | false | CC1CCC2CCC(C)C12 | N=c1scc2n1C(=O)N=C2 | 153.166 | 36.5517 | 0.42967 | 4 | 1 | 13 | 58.21 |
CN1C(C=O)C2=NSC=C12 | CN1c2csnc2C1C=O | false | CCC1C(C)C2CCCC12 | c1snc2c1NC2 | 154.194 | 39.322 | 0.8329 | 4 | 0 | 16 | 33.2 |
COC1=C2CN(C)C2=NS1 | COc1snc2c1CN2C | false | CCC1CCC2C(C)CC12 | c1snc2c1CN2 | 156.21 | 40.773 | 1.1015 | 4 | 0 | 18 | 25.36 |
CC1=COC2=C(C1)N=CS2 | CC1=COc2scnc2C1 | false | CC1CCC2CCCC2C1 | C1=COc2scnc2C1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
NC1=C2N=NC=CC2=CS1 | Nc1scc2ccnnc12 | false | CC1CCC2CCCCC12 | c1cc2cscc2nn1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
CC(C#N)C(=C)NC(N)=S | C=C(NC(N)=S)C(C)C#N | false | CCC(C)C(C)CC(C)C | 155.226 | 43.8381 | 0.49298 | 2 | 2 | 19 | 61.84 | |
ON(C=N)C(=S)NCC#C | C#CCNC(=S)N(O)C=N | false | CCCCC(C)C(C)CC | 157.198 | 41.8429 | -0.20763 | 3 | 3 | 17 | 59.35 | |
CC1=C(O)CC2=C1SC=C2 | CC1=C(O)Cc2ccsc21 | false | CC1CC2CCCC2C1C | C1=Cc2sccc2C1 | 152.218 | 43.2458 | 2.5932 | 2 | 1 | 18 | 20.23 |
CC(=N)NS(=O)(=O)NC=C | C=CNS(=O)(=O)NC(C)=N | false | CCCC(C)(C)CC(C)C | 163.202 | 38.7889 | -0.44893 | 3 | 3 | 19 | 82.05 | |
NC1=C(SC=C1)C(O)=CO | Nc1ccsc1C(O)=CO | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.194 | 41.966 | 1.7447 | 4 | 3 | 17 | 66.48 |
NN1SC=C2C=CCN=C12 | NN1SC=C2C=CCN=C21 | false | CC1CCC2CCCCC12 | C1=CC2=CSNC2=NC1 | 153.21 | 43.1424 | 0.6761 | 4 | 1 | 17 | 41.62 |
OC1CNNC(=S)NC=C1 | OC1C=CNC(=S)NNC1 | false | CC1CCCC(C)CCC1 | S=C1NC=CCCNN1 | 159.214 | 42.0189 | -1.1567 | 3 | 4 | 19 | 56.32 |
O=S1(=O)CC=C2CCNN12 | O=S1(=O)CC=C2CCNN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CC=C2CCNN21 | 160.198 | 36.3285 | -0.576 | 3 | 1 | 18 | 49.41 |
NC1=C(CCC=C)SC=N1 | C=CCCc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 154.238 | 45.0444 | 1.8439 | 3 | 1 | 20 | 38.91 |
CC(C)S(=O)(=O)C(=O)C=C | C=CC(=O)S(=O)(=O)C(C)C | false | CCC(C)C(C)(C)C(C)C | 162.21 | 39.2598 | 0.5222 | 3 | 0 | 20 | 51.21 | |
CN(OCC=C)S(N)(=O)=O | C=CCON(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 166.202 | 37.0192 | -0.7607 | 3 | 1 | 20 | 72.63 | |
CC1=C(SC=N1)C=CC=C | C=CC=Cc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 151.234 | 46.082 | 2.65072 | 2 | 0 | 19 | 12.89 |
O=C1N=CNC(=S)N2CC12 | O=C1N=CNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | O=C1N=CNC(=S)N2CC12 | 155.182 | 39.7267 | -0.8864 | 2 | 1 | 15 | 44.47 |
CNC1=NN=C(CC#C)S1 | C#CCc1nnc(NC)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 153.21 | 41.9927 | 0.7555 | 4 | 1 | 17 | 37.81 |
O=S1(=O)C=CC2=C1N=NN2 | O=S1(=O)C=Cc2[nH]nnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2[nH]nnc21 | 157.154 | 32.6025 | -0.4373 | 4 | 1 | 13 | 75.71 |
CCC=C(CN)S(N)(=O)=O | CCC=C(CN)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.23 | 40.5356 | -0.4725 | 3 | 2 | 22 | 86.18 | |
ClC1=CC=CC2=C1ON=N2 | Clc1cccc2nnoc12 | false | CC1CCCC2CCCC12 | c1ccc2onnc2c1 | 154.556 | 36.814 | 1.8762 | 3 | 0 | 13 | 38.92 |
NCC1=NSC(C#C)=C1N | C#Cc1snc(CN)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 153.21 | 42.3528 | 0.1653 | 4 | 2 | 17 | 64.93 |
CNCCC1=NSC(=O)N1 | CNCCc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 159.214 | 40.3654 | -0.4067 | 4 | 2 | 19 | 57.78 |
CCOS(=O)(=O)N1CC1C | CCOS(=O)(=O)N1CC1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.38 |
C=C1C2OC2C2=C1SN=N2 | C=C1c2snnc2C2OC12 | false | CC1C2CCCC2C2CC12 | C=C1c2snnc2C2OC12 | 152.178 | 36.557 | 1.0048 | 4 | 0 | 14 | 38.31 |
CCC1=C(C#N)C(O)=CS1 | CCc1scc(O)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.206 | 40.0768 | 1.88778 | 3 | 1 | 17 | 44.02 |
CC1=CN(C(N)=S)C(=N)C1 | CC1=CN(C(N)=S)C(=N)C1 | true | CC1CC(C)C(C(C)C)C1 | N=C1CC=CN1 | 155.226 | 44.7251 | 0.81677 | 2 | 2 | 19 | 53.11 |
C#CC1=CC2=CSC=C2O1 | C#Cc1cc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1cc2cscc2o1 | 148.186 | 42.026 | 2.4756 | 2 | 0 | 14 | 13.14 |
CCC1=C(N)N=C(S1)C=O | CCc1sc(C=O)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.21 | 41.2919 | 1.1002 | 4 | 1 | 18 | 55.98 |
NC1=C(CC#C)OC=C1Cl | C#CCc1occ(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccoc1 | 155.584 | 40.6674 | 1.6909 | 2 | 1 | 16 | 39.16 |
NC1=CSC(=C1)C(=O)CO | Nc1csc(C(=O)CO)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.194 | 40.1477 | 0.5053 | 4 | 2 | 17 | 63.32 |
CS(=O)(=O)C1(CO)CCC1 | CS(=O)(=O)C1(CO)CCC1 | true | CCC1(C(C)(C)C)CCC1 | C1CCC1 | 164.226 | 38.5116 | -0.054 | 3 | 1 | 22 | 54.37 |
CC1=C(CNC=O)N=NS1 | Cc1snnc1CNC=O | false | CCCCC1CCCC1C | c1csnn1 | 157.198 | 37.5497 | 0.09252 | 4 | 1 | 17 | 54.88 |
NCC1=CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)C=C1CN | false | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)N1 | 160.198 | 38.3329 | -0.7243 | 3 | 2 | 18 | 72.19 |
NCC=COC1=CSN=C1 | NCC=COc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.21 | 40.9364 | 0.9943 | 4 | 1 | 18 | 48.14 |
OS(=O)(=O)C1COCC=C1 | O=S(=O)(O)C1C=CCOC1 | false | CC(C)(C)C1CCCCC1 | C1=CCOCC1 | 164.182 | 35.2956 | -0.1708 | 3 | 1 | 18 | 63.6 |
CC1=NC=CC2=C1C=NS2 | Cc1nccc2sncc12 | false | CC1CCCC2CCCC12 | c1cc2sncc2cn1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
ClC1=CN=C2C=NOC2=C1 | Clc1cnc2cnoc2c1 | false | CC1CCC2CCCC2C1 | c1cnc2cnoc2c1 | 154.556 | 36.814 | 1.8762 | 3 | 0 | 13 | 38.92 |
CCCCC1=NSC=C1O | CCCCc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.238 | 42.3908 | 2.1913 | 3 | 1 | 21 | 33.12 |
CCC1=C(SN=N1)C(C)=C | C=C(C)c1snnc1CC | false | CCC1CCCC1C(C)C | c1csnn1 | 154.238 | 43.995 | 2.1336 | 3 | 0 | 20 | 25.78 |
N=C1SNC2=C1NC2C=O | N=c1s[nH]c2c1NC2C=O | false | CCC1CC2C(C)CCC12 | N=c1s[nH]c2c1NC2 | 155.182 | 36.9521 | 0.22117 | 4 | 3 | 15 | 68.74 |
CN(CC=C)S(=O)(=O)C=O | C=CCN(C)S(=O)(=O)C=O | false | CCCC(C)C(C)(C)CC | 163.198 | 38.4973 | -0.3758 | 3 | 0 | 19 | 54.45 | |
CCC1CC1S(=O)(=O)C=O | CCC1CC1S(=O)(=O)C=O | true | CCC1CC1C(C)(C)CC | C1CC1 | 162.21 | 37.8563 | 0.3899 | 3 | 0 | 20 | 51.21 |
CC1CC(N1)C1=NC=NS1 | CC1CC(c2ncns2)N1 | false | CC1CC(C2CCCC2)C1 | c1nsc(C2CCN2)n1 | 155.226 | 39.8647 | 0.961 | 4 | 1 | 19 | 37.81 |
CN1C=CN=CNS1(=O)=O | CN1C=CN=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NC=CN=CN1 | 161.186 | 37.4505 | -0.7343 | 3 | 1 | 17 | 61.77 |
NC1=C(SN=C1)C#CC=C | C=CC#Cc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 150.206 | 43.6014 | 1.2628 | 3 | 1 | 16 | 38.91 |
NC1=C(O)C(Cl)=C(O1)C#C | C#Cc1oc(N)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 157.556 | 37.7302 | 1.2021 | 3 | 2 | 14 | 59.39 |
CC(C)(N)C1=NC(=O)SN1 | CC(C)(N)c1nc(=O)s[nH]1 | false | CC1CCC(C(C)(C)C)C1 | O=c1nc[nH]s1 | 159.214 | 39.9481 | 0.0252 | 4 | 2 | 19 | 71.77 |
CON1CC(C)CS1(=O)=O | CON1CC(C)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 165.214 | 36.6658 | -0.1707 | 3 | 0 | 21 | 46.61 |
CNS(=O)(=O)NC(C)C=C | C=CC(C)NS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 164.23 | 40.7742 | -0.3853 | 2 | 2 | 22 | 58.2 | |
CCC(=C)OS(=O)(=O)CC | C=C(CC)OS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 164.226 | 39.9768 | 1.2764 | 3 | 0 | 22 | 43.37 | |
COC=CCC1=NC=NS1 | COC=CCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 156.21 | 39.762 | 1.2407 | 4 | 0 | 18 | 35.01 |
C=CC12CCS(=O)(=O)C1N2 | C=CC12CCS(=O)(=O)C1N2 | true | CCC12CCC(C)(C)C1C2 | O=S1(=O)CCC2NC21 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 56.08 |
CC1NC(=S)NCC1C#C | C#CC1CNC(=S)NC1C | false | CCC1CCC(C)CC1C | S=C1NCCCN1 | 154.238 | 45.5214 | 0.102 | 1 | 2 | 20 | 24.06 |
CC1NNS(=O)(=O)NC1C | CC1NNS(=O)(=O)NC1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)NCCNN1 | 165.218 | 37.2509 | -1.2944 | 3 | 3 | 21 | 70.23 |
CC=CC1=NSN=C1NO | CC=Cc1nsnc1NO | false | CCCC1CCCC1CC | c1cnsn1 | 157.198 | 40.0262 | 1.3723 | 5 | 2 | 17 | 58.04 |
NCC(C#C)C1=CSC=N1 | C#CC(CN)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 152.222 | 42.7424 | 0.8186 | 3 | 1 | 18 | 38.91 |
CCN=CN1C=CSC1=N | CCN=Cn1ccsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 155.226 | 42.5947 | 0.92537 | 4 | 1 | 19 | 41.14 |
CN=C1C=NS(=O)(=O)N1C | CN=C1C=NS(=O)(=O)N1C | true | CCC1CCC(C)(C)C1C | N=C1C=NS(=O)(=O)N1 | 161.186 | 38.5338 | -0.7243 | 3 | 0 | 17 | 62.1 |
C=C1CNS(=O)(=O)C(=O)N1 | C=C1CNS(=O)(=O)C(=O)N1 | true | CC1CCC(C)(C)C(C)C1 | C=C1CNS(=O)(=O)C(=O)N1 | 162.17 | 34.5942 | -0.8573 | 3 | 2 | 16 | 75.27 |
CC12CC(N1)S(=O)(=O)C2=C | C=C1C2(C)CC(N2)S1(=O)=O | false | CC1C2(C)CC(C2)C1(C)C | C=C1C2CC(N2)S1(=O)=O | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
CCCCC1=CC(=O)SN1 | CCCCc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 157.238 | 43.5517 | 1.779 | 2 | 1 | 21 | 32.86 |
CS(=O)(=O)C1C2CCOC12 | CS(=O)(=O)C1C2CCOC21 | false | CC(C)(C)C1C2CCCC21 | C1CC2CC2O1 | 162.21 | 36.4788 | -0.1817 | 3 | 0 | 20 | 43.37 |
CNC1=C(C)SC(O)=C1O | CNc1c(C)sc(O)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.21 | 41.9323 | 1.50942 | 4 | 3 | 19 | 52.49 |
CC1=CC(=CS1)C(=N)NO | Cc1cc(C(=N)NO)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.21 | 40.8069 | 1.36069 | 3 | 3 | 18 | 56.11 |
COC(C)C1CS(=O)(=O)C1 | COC(C)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 164.226 | 38.6148 | 0.0659 | 3 | 0 | 22 | 43.37 |
OC1=CSC2=NCC=NN12 | OC1=CSC2=NCC=NN12 | true | CC1CCC2CCCCC12 | C1=CN2N=CCN=C2S1 | 155.182 | 40.9358 | 0.7475 | 5 | 1 | 15 | 48.19 |
CC(=C)CNC(=S)NC=C | C=CNC(=S)NCC(=C)C | false | CCCC(C)CCC(C)C | 156.254 | 48.7474 | 1.1701 | 1 | 2 | 22 | 24.06 | |
CN(CC(C)=C)S(N)(=O)=O | C=C(C)CN(C)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.23 | 40.5512 | -0.3022 | 2 | 1 | 22 | 63.4 | |
CC(C)NS(=O)(=O)C(C)N | CC(C)NS(=O)(=O)C(C)N | true | CC(C)CC(C)(C)C(C)C | 166.246 | 40.8409 | -0.3811 | 3 | 2 | 24 | 72.19 | |
CCC(=C)C1CS(=O)(=O)N1 | C=C(CC)C1CS(=O)(=O)N1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
C1OC2C1OC1=NSC=C21 | c1snc2c1C1OCC1O2 | false | C1CC2CC3CCC3C2C1 | c1snc2c1C1OCC1O2 | 155.178 | 35.223 | 0.9754 | 4 | 0 | 15 | 31.35 |
CCC1CCN1NC(N)=S | CCC1CCN1NC(N)=S | true | CCC1CCC1CC(C)C | C1CNC1 | 159.258 | 45.3231 | 0.2189 | 2 | 2 | 23 | 41.29 |
CC(N)C1(N)CNS1(=O)=O | CC(N)C1(N)CNS1(=O)=O | true | CC(C)C1(C)CCC1(C)C | O=S1(=O)CCN1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 98.21 |
CC1CC2=C(SN=C12)C#C | C#Cc1snc2c1CC2C | false | CCC1CCC2C(C)CC12 | c1snc2c1CC2 | 149.218 | 42.168 | 1.784 | 2 | 0 | 17 | 12.89 |
C(C1CCO1)C1=CSC=N1 | c1nc(CC2CCO2)cs1 | false | C1CCC(CC2CCC2)C1 | c1nc(CC2CCO2)cs1 | 155.222 | 40.175 | 1.4745 | 3 | 0 | 19 | 22.12 |
CC1C(C1(C)C)S(C)(=O)=O | CC1C(S(C)(=O)=O)C1(C)C | false | CC1C(C(C)(C)C)C1(C)C | C1CC1 | 162.254 | 41.5768 | 1.0755 | 2 | 0 | 24 | 34.14 |
C1CC11C=CC2=CSC=C12 | C1=CC2(CC2)c2cscc21 | false | C1CC2CCC3(CC3)C2C1 | C1=CC2(CC2)c2cscc21 | 148.23 | 44.265 | 2.8065 | 1 | 0 | 18 | 0 |
CC1NC(=O)C2=NSC=C12 | CC1NC(=O)c2nscc21 | false | CC1CC(C)C2CCCC12 | O=C1NCc2csnc21 | 154.194 | 37.9952 | 0.9475 | 3 | 1 | 16 | 41.99 |
CN(C)CC1=CSC=C1Cl | CN(C)Cc1cscc1Cl | false | CC(C)CC1CCCC1C | c1ccsc1 | 175.684 | 46.72 | 2.4631 | 2 | 0 | 20 | 3.24 |
CC12CC(O1)C(=C)S2(=O)=O | C=C1C2CC(C)(O2)S1(=O)=O | false | CC1C2CC(C)(C2)C1(C)C | C=C1C2CC(O2)S1(=O)=O | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
COC1=CN2C=NSC2=C1 | COc1cc2sncn2c1 | false | CCC1CC2CCCC2C1 | c1cc2sncn2c1 | 154.194 | 39.621 | 1.4044 | 4 | 0 | 16 | 26.53 |
NC1=CC=C(Cl)C(C=C)=N1 | C=Cc1nc(N)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 154.6 | 43.7504 | 1.9602 | 2 | 1 | 17 | 38.91 |
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