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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN=CCN1C=CC(Cl)=C1 | NN=CCn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 157.604 | 42.1214 | 1.086 | 3 | 1 | 18 | 43.31 |
CC1=C2C=NON2C(=N)S1 | Cc1sc(=N)n2oncc12 | false | CC1CC(C)C2CCCC12 | N=c1scc2cnon12 | 155.182 | 35.9267 | 0.77669 | 5 | 1 | 15 | 54.29 |
N=C1SC=C2C(CN12)C=O | N=c1scc2n1CC2C=O | false | CCC1CC2C(C)CCC12 | N=c1scc2n1CC2 | 154.194 | 36.9687 | 0.32517 | 4 | 1 | 16 | 45.85 |
OC1=CC2=CSC=C2C=N1 | Oc1cc2cscc2cn1 | false | CC1CCC2CCCC2C1 | c1cc2cscc2cn1 | 151.19 | 41.2848 | 2.0019 | 3 | 1 | 15 | 33.12 |
CC1(NN=CS1(=O)=O)C#N | CC1(C#N)NN=CS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)C=NNC1 | 159.17 | 34.5655 | -0.81252 | 5 | 1 | 15 | 82.32 |
C=C1C2(CC2)NNS1(=O)=O | C=C1C2(CC2)NNS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | C=C1C2(CC2)NNS1(=O)=O | 160.198 | 36.2962 | -0.5297 | 3 | 2 | 18 | 58.2 |
N=C1NCS(=O)(=O)CC=C1 | N=C1C=CCS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | N=C1C=CCS(=O)(=O)CN1 | 160.198 | 38.6562 | -0.50463 | 3 | 2 | 18 | 70.02 |
CC1=CC2=C(O)SN=C2C1 | CC1=Cc2c(nsc2O)C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2csnc2C1 | 153.206 | 41.1338 | 1.8081 | 3 | 1 | 17 | 33.12 |
CCOS(=O)(=O)C(=C)CN | C=C(CN)S(=O)(=O)OCC | false | CCCC(C)(C)C(C)CC | 165.214 | 38.7402 | -0.1749 | 4 | 1 | 21 | 69.39 | |
CCCNCC1=NSC=N1 | CCCNCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.242 | 41.9067 | 1.0377 | 4 | 1 | 21 | 37.81 |
CCCN1C(=N)SNC1=O | CCCn1c(=O)[nH]sc1=N | false | CCCC1C(C)CCC1C | N=c1[nH]c(=O)[nH]s1 | 159.214 | 39.0754 | 0.12737 | 4 | 2 | 19 | 61.64 |
O=S1(=O)CNC2=CC=CN12 | O=S1(=O)CNc2cccn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNc2cccn21 | 158.182 | 37.2395 | 0.049 | 4 | 1 | 16 | 51.1 |
CCOS(=O)(=O)C(C)(C)O | CCOS(=O)(=O)C(C)(C)O | true | CCCC(C)(C)C(C)(C)C | 168.214 | 36.8436 | 0.0811 | 4 | 1 | 22 | 63.6 | |
C=CCS(=O)(=O)CNN=C | C=CCS(=O)(=O)CNN=C | true | CCCCC(C)(C)CCC | 162.214 | 41.5355 | -0.2501 | 4 | 1 | 20 | 58.53 | |
CC1(C)CC=NNC(=S)N1 | CC1(C)CC=NNC(=S)N1 | true | CC1CCCCC(C)(C)C1 | S=C1NCCC=NN1 | 157.242 | 46.0574 | 0.6186 | 2 | 2 | 21 | 36.42 |
CC12CNC(=S)N1CC2O | CC12CNC(=S)N1CC2O | true | CC1CCC2(C)C(C)CC12 | S=C1NCC2CCN12 | 158.226 | 41.7185 | -0.6903 | 2 | 2 | 20 | 35.5 |
CC1=CC(=C)OS(=O)(=O)O1 | C=C1C=C(C)OS(=O)(=O)O1 | false | CC1CC(C)CC(C)(C)C1 | C=C1C=COS(=O)(=O)O1 | 162.166 | 33.9868 | 0.6955 | 4 | 0 | 16 | 52.6 |
CC(C)C1=C(N)SC=C1N | CC(C)c1c(N)csc1N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 156.254 | 47.2328 | 2.0359 | 3 | 2 | 22 | 52.04 |
NC(=S)N1C2CC1C(O)C2 | NC(=S)N1C2CC(O)C1C2 | false | CC(C)C1C2CC(C)C1C2 | C1CC2CC1N2 | 158.226 | 41.4412 | -0.5625 | 2 | 2 | 20 | 49.49 |
CC1NC1CC1=CN=CS1 | CC1NC1Cc1cncs1 | false | CC1CC1CC1CCCC1 | c1ncc(CC2CN2)s1 | 154.238 | 42.2037 | 1.0459 | 3 | 1 | 20 | 34.83 |
CNC1=CC(Cl)=CN1C=O | CNc1cc(Cl)cn1C=O | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 158.588 | 41.1372 | 1.2215 | 3 | 1 | 17 | 34.03 |
NS(=O)(=O)C#CCCC#N | N#CCCC#CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 158.182 | 35.7302 | -0.46042 | 3 | 1 | 16 | 83.95 | |
C=CCCN1SN=CC1=O | C=CCCn1sncc1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 156.21 | 41.188 | 0.8809 | 4 | 0 | 18 | 34.89 |
O1N=NC=C1C1=NC=CS1 | c1csc(-c2cnno2)n1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2cnno2)n1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CC1C=C(C)C2=C1C=NS2 | CC1=CC(C)c2cnsc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2sncc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
COC=CC1OCS1(=O)=O | COC=CC1OCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)COC1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
CCCN1C=C(O)SC1=O | CCCn1cc(O)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.21 | 40.5348 | 1.0254 | 4 | 1 | 19 | 42.23 |
CC1=NS(=O)(=O)C(=C)N1N | C=C1N(N)C(C)=NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1NC=NS1(=O)=O | 161.186 | 37.1952 | -0.6049 | 4 | 1 | 17 | 75.76 |
OC1C(=C)NS(=O)(=O)C1=C | C=C1NS(=O)(=O)C(=C)C1O | false | CC1CC(C)(C)C(C)C1C | C=C1CC(=C)S(=O)(=O)N1 | 161.182 | 36.3423 | -0.6923 | 3 | 2 | 17 | 66.4 |
OCCC=CCS(O)(=O)=O | O=S(=O)(O)CC=CCCO | false | CCCCCCC(C)(C)C | 166.198 | 37.2584 | -0.1872 | 3 | 2 | 20 | 74.6 | |
C=C1NC(=S)NN=CC1=O | C=C1NC(=S)NN=CC1=O | true | CC1CCCC(C)C(C)C1 | C=C1NC(=S)NN=CC1=O | 155.182 | 41.5084 | -0.4673 | 3 | 2 | 15 | 53.49 |
CC1=NSC(N2CC2)=C1O | Cc1nsc(N2CC2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(N2CC2)sn1 | 156.21 | 40.7288 | 0.97712 | 4 | 1 | 18 | 36.13 |
CC1(C)CNC2=C1SN=C2 | CC1(C)CNc2cnsc21 | false | CC1(C)CCC2CCCC21 | c1nsc2c1NCC2 | 154.238 | 43.6297 | 1.8462 | 3 | 1 | 20 | 24.92 |
C1OC2C1NC1=CSC=C21 | c1scc2c1NC1COC21 | false | C1CC2CC3CCC3C2C1 | c1scc2c1NC1COC21 | 153.206 | 40.4227 | 1.6135 | 3 | 1 | 17 | 21.26 |
COS(=O)(=O)CCCC#N | COS(=O)(=O)CCCC#N | true | CCCCCC(C)(C)CC | 163.198 | 35.6428 | 0.26638 | 4 | 0 | 19 | 67.16 | |
CC1=C(Cl)C(CN)=C(N)N1 | Cc1[nH]c(N)c(CN)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 42.8435 | 1.01742 | 2 | 3 | 20 | 67.83 |
NCC1=CSC(=N1)N1CC1 | NCc1csc(N2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(N2CC2)n1 | 155.226 | 42.2184 | 0.4218 | 4 | 1 | 19 | 41.92 |
NC1CCCC1S(O)(=O)=O | NC1CCCC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1CCCC1 | 165.214 | 37.163 | -0.246 | 3 | 2 | 21 | 80.39 |
CC1(C)NC2=NSC(O)=C12 | CC1(C)Nc2nsc(O)c21 | false | CC1CCC2CC(C)(C)C12 | c1snc2c1CN2 | 156.21 | 40.4275 | 1.5093 | 4 | 2 | 18 | 45.15 |
CCN(CC#N)NC(N)=S | CCN(CC#N)NC(N)=S | true | CCCC(CC)CC(C)C | 158.23 | 42.7811 | -0.41992 | 3 | 2 | 20 | 65.08 | |
CN1CC=C(CO)S1(=O)=O | CN1CC=C(CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCN1 | 163.198 | 36.7186 | -0.8622 | 3 | 1 | 19 | 57.61 |
NC1=C(SC(=C1)C#C)C#C | C#Cc1cc(N)c(C#C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 147.202 | 44.6014 | 1.2929 | 2 | 1 | 15 | 26.02 |
CNN1C=C(C)C(Cl)=C1N | CNn1cc(C)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 43.8761 | 1.20542 | 3 | 2 | 20 | 42.98 |
CCOCC1=C(O)SN=C1 | CCOCc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 159.21 | 39.1088 | 1.3852 | 4 | 1 | 19 | 42.35 |
CCCC(O)S(=O)(=O)CC | CCCC(O)S(=O)(=O)CC | true | CCCC(C)C(C)(C)CC | 166.242 | 40.3756 | 0.5396 | 3 | 1 | 24 | 54.37 | |
CC1=C(Cl)C=C(N)OC1=O | Cc1c(Cl)cc(N)oc1=O | false | CC1CC(C)C(C)C(C)C1 | O=c1cccco1 | 159.572 | 39.1374 | 1.18382 | 3 | 1 | 16 | 56.23 |
CN1CCN2SC(=O)C=C12 | CN1CCn2sc(=O)cc21 | false | CC1CC2CCC(C)C2C1 | O=c1cc2n(s1)CCN2 | 156.21 | 41.849 | 0.3596 | 4 | 0 | 18 | 25.24 |
CC(O)CS(=O)(=O)C(C)C | CC(O)CS(=O)(=O)C(C)C | true | CC(C)CC(C)(C)C(C)C | 166.242 | 40.6036 | 0.1904 | 3 | 1 | 24 | 54.37 | |
NN1C(CNC1=S)C1CO1 | NN1C(=S)NCC1C1CO1 | false | CC1CCC(C2CC2)C1C | S=C1NCC(C2CO2)N1 | 159.214 | 40.1551 | -1.1824 | 3 | 2 | 19 | 53.82 |
CCCCC(O)S(N)(=O)=O | CCCCC(O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 167.23 | 38.639 | -0.2165 | 3 | 2 | 23 | 80.39 | |
CCN(C)C1=CSNC1=O | CCN(C)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 158.226 | 43.8837 | 0.8925 | 3 | 1 | 20 | 36.1 |
C=COCS(=O)(=O)OC=C | C=COCS(=O)(=O)OC=C | true | CCCCC(C)(C)CCC | 164.182 | 36.3508 | 0.5939 | 4 | 0 | 18 | 52.6 | |
NC1CNS(=O)(=O)CC1N | NC1CNS(=O)(=O)CC1N | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCCCN1 | 165.218 | 37.7403 | -2.426 | 4 | 3 | 21 | 98.21 |
CC1=NC=C(S1)C(O)C=O | Cc1ncc(C(O)C=O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 37.8748 | 0.68382 | 4 | 1 | 17 | 50.19 |
CC1C2CC(=O)S(=O)(=O)N12 | CC1C2CC(=O)S(=O)(=O)N12 | true | CC1C2CC(C)C(C)(C)C12 | O=C1CC2CN2S1(=O)=O | 161.182 | 33.6328 | -0.6808 | 3 | 0 | 17 | 54.22 |
CNS(=O)(=O)C(=O)CC#C | C#CCC(=O)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 161.182 | 36.4365 | -0.9145 | 3 | 1 | 17 | 63.24 | |
COC(=C)C(=C)S(O)(=O)=O | C=C(OC)C(=C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 164.182 | 36.8376 | 0.548 | 3 | 1 | 18 | 63.6 | |
CC1=CSN=C1C(C)(C)N | Cc1csnc1C(C)(C)N | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 156.254 | 44.0644 | 1.64532 | 3 | 1 | 22 | 38.91 |
CC=CS(=O)(=O)NCC#C | C#CCNS(=O)(=O)C=CC | false | CCCCC(C)(C)CCC | 159.21 | 40.5695 | 0.0726 | 2 | 1 | 19 | 46.17 | |
OC(C1CN1)C1=NSC=N1 | OC(c1ncsn1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1nc(CC2CN2)ns1 | 157.198 | 36.6595 | -0.4567 | 5 | 2 | 17 | 67.95 |
CCN(C)C1=NSC(=O)N1 | CCN(C)c1nsc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]cns1 | 159.214 | 41.6787 | 0.2875 | 4 | 1 | 19 | 48.99 |
CC1CC2=C(N=CS2)C1N | CC1Cc2scnc2C1N | false | CC1CC2CCCC2C1C | c1nc2c(s1)CCC2 | 154.238 | 41.9104 | 1.3351 | 3 | 1 | 20 | 38.91 |
CCCNC(=S)NC=NC | CCCNC(=S)NC=NC | true | CCCCC(C)CCCC | 159.258 | 48.4434 | 0.5186 | 2 | 2 | 23 | 36.42 | |
NC1CCC1NS(N)(=O)=O | NC1CCC1NS(N)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CCC1 | 165.218 | 37.2403 | -1.7308 | 3 | 3 | 21 | 98.21 |
COC1COC2=C1SC=C2 | COC1COc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCO2 | 156.206 | 39.564 | 1.828 | 3 | 0 | 18 | 18.46 |
NC1=CC2=C(N1)C(N)=CS2 | Nc1cc2scc(N)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 153.21 | 45.0005 | 1.3938 | 3 | 3 | 17 | 67.83 |
CCCC(=C)N(N)C(N)=S | C=C(CCC)N(N)C(N)=S | false | CCCC(C)C(C)C(C)C | 159.258 | 46.8598 | 0.7195 | 2 | 2 | 23 | 55.28 | |
CC(CO)C1=NOC=C1Cl | CC(CO)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 161.588 | 37.0138 | 1.4238 | 3 | 1 | 18 | 46.26 |
O=S1(=O)C2NC3C2C=CC13 | O=S1(=O)C2C=CC3C2NC31 | false | CC1(C)C2CCC3C2CC31 | O=S1(=O)C2C=CC3C2NC31 | 157.194 | 36.0495 | -0.7327 | 3 | 1 | 17 | 46.17 |
ON1CC2(CC2)CNC1=S | ON1CC2(CC2)CNC1=S | true | CC1CCC2(CC2)CC1C | S=C1NCC2(CC2)CN1 | 158.226 | 40.7602 | 0.3459 | 2 | 2 | 20 | 35.5 |
CCC(N)C1=NSC(C)=N1 | CCC(N)c1nsc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 157.242 | 41.8654 | 1.25632 | 4 | 1 | 21 | 51.8 |
NCC1=CCS(=O)(=O)NC1 | NCC1=CCS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CC=CCN1 | 162.214 | 38.9269 | -1.1955 | 3 | 2 | 20 | 72.19 |
CC1=NSC(=N1)C(=O)C#C | C#CC(=O)c1nc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 152.178 | 37.8095 | 0.66242 | 4 | 0 | 14 | 42.85 |
C1C2CC3=CNSC3=NC12 | C1=C2CC3CC3N=C2SN1 | false | C1CC2CC3CC3CC2C1 | C1=C2CC3CC3N=C2SN1 | 152.222 | 42.7567 | 1.3124 | 3 | 1 | 18 | 24.39 |
ClC1=C(OC=NC1=N)C#C | C#Cc1ocnc(=N)c1Cl | false | CCC1CCCC(C)C1C | N=c1ccocn1 | 154.556 | 35.3027 | 0.78877 | 3 | 1 | 13 | 49.88 |
O=S1(=O)CCC2(CN12)C#N | N#CC12CCS(=O)(=O)N1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)CCC2CN21 | 158.182 | 33.4538 | -0.70212 | 3 | 0 | 16 | 60.94 |
CCC1=C(SN=N1)C(C)=O | CCc1nnsc1C(C)=O | false | CCC1CCCC1C(C)C | c1csnn1 | 156.21 | 39.2915 | 1.3031 | 4 | 0 | 18 | 42.85 |
CCCCC1=CC(=N)SN1 | CCCCc1cc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 156.254 | 43.1364 | 1.89827 | 2 | 2 | 22 | 39.64 |
ON1C(=N)NC2=C1SC=C2 | N=c1[nH]c2ccsc2n1O | false | CC1CC2CCCC2C1C | N=c1[nH]c2ccsc2[nH]1 | 155.182 | 37.2049 | 0.74767 | 4 | 3 | 15 | 64.8 |
CC(C)N(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 | 41.3678 | 0.272 | 3 | 0 | 22 | 49.74 | |
CCCS(=O)(=O)N(C)CC | CCCS(=O)(=O)N(C)CC | true | CCCC(C)(C)C(C)CC | 165.258 | 42.3818 | 0.6779 | 2 | 0 | 25 | 37.38 | |
ONC=CC1=C(Cl)C=CN1 | ONC=Cc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 158.588 | 39.7589 | 1.6176 | 2 | 3 | 17 | 48.05 |
CN1N=C2SN=CC2=C1O | Cn1nc2sncc2c1O | false | CC1CC2CCCC2C1C | c1nsc2n[nH]cc12 | 155.182 | 38.0508 | 0.7354 | 5 | 1 | 15 | 50.94 |
C1NCC(=C1)C1=NC=CS1 | C1=C(c2nccs2)CNC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2nccs2)CNC1 | 152.222 | 42.9607 | 1.1297 | 3 | 1 | 18 | 24.92 |
NC(=S)NOC1CC=CC1 | NC(=S)NOC1CC=CC1 | true | CC(C)CCC1CCCC1 | C1=CCCC1 | 158.226 | 43.1681 | 0.4698 | 2 | 2 | 20 | 47.28 |
COC=CC(C)NC(N)=S | COC=CC(C)NC(N)=S | true | CCCCC(C)CC(C)C | 160.242 | 45.5321 | 0.3682 | 2 | 2 | 22 | 47.28 | |
NC(=S)N(C=N)C(=C)C=O | C=C(C=O)N(C=N)C(N)=S | false | CCC(C)C(CC)C(C)C | 157.198 | 42.6121 | -0.14833 | 3 | 2 | 17 | 70.18 | |
C=CC(C=O)C1=CC=NS1 | C=CC(C=O)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 153.206 | 41.116 | 1.6116 | 3 | 0 | 17 | 29.96 |
C=C1CNC2CC2S1(=O)=O | C=C1CNC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | C=C1CNC2CC2S1(=O)=O | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
CC1CC(O)(C1)S(O)(=O)=O | CC1CC(O)(S(=O)(=O)O)C1 | false | CC1CC(C)(C(C)(C)C)C1 | C1CCC1 | 166.198 | 34.8964 | -0.0073 | 3 | 2 | 20 | 74.6 |
CC1NNC(=S)NC(C)=C1 | CC1=CC(C)NNC(=S)N1 | false | CC1CCC(C)CC(C)C1 | S=C1NC=CCNN1 | 157.242 | 45.2241 | 0.261 | 2 | 3 | 21 | 36.09 |
O=CC1CS(=O)(=O)NC=N1 | O=CC1CS(=O)(=O)NC=N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCN=CN1 | 162.17 | 35.2665 | -1.4848 | 4 | 1 | 16 | 75.6 |
CC(CN)CN(C)C(N)=S | CC(CN)CN(C)C(N)=S | true | CCC(C)CC(C)C(C)C | 161.274 | 47.6338 | -0.2434 | 2 | 2 | 25 | 55.28 | |
CNC(=N)C1=CSC(C)=N1 | CNC(=N)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.226 | 42.7394 | 0.99629 | 3 | 2 | 19 | 48.77 |
C1OC11COC2=NSC=C12 | c1snc2c1C1(CO2)CO1 | false | C1CC2CCC3(CC3)C2C1 | c1snc2c1C1(CO2)CO1 | 155.178 | 35.239 | 0.761 | 4 | 0 | 15 | 34.65 |
CC1=CC(OS1(=O)=O)C=C | C=CC1C=C(C)S(=O)(=O)O1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCO1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
CN1NC2CC(C2)S1(=O)=O | CN1NC2CC(C2)S1(=O)=O | true | CC1CC2CC(C2)C1(C)C | O=S1(=O)NNC2CC1C2 | 162.214 | 36.6285 | -0.7028 | 3 | 1 | 20 | 49.41 |
CC1(C)C2CN2CS1(=O)=O | CC1(C)C2CN2CS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2CN2C1 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.15 |
CC(C)C#CS(=O)(=O)C#C | C#CS(=O)(=O)C#CC(C)C | false | CCC(C)(C)CCC(C)C | 156.206 | 40.3668 | 0.6088 | 2 | 0 | 18 | 34.14 | |
C=CC1=COC(=O)S1(=O)=O | C=CC1=COC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1OC=CS1(=O)=O | 160.15 | 33.6808 | 0.5788 | 4 | 0 | 14 | 60.44 |
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