smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CC1(C)CC1(c1ccc(F)cc1)c1nc(CN2CCOCC2)no1 | 13,100 |
C=CC(=O)c1c(C)cc(C)cc1OC | 13,101 |
COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc(N2CCN(C)CC2)cc1 | 13,102 |
CN(C(=O)c1ccc(Br)cc1N)[C@@H]1CCCC[C@H]1O | 13,103 |
Cc1cc(-c2nn(C)c(Cl)c2CNCCCSc2nnc(C)s2)no1 | 13,104 |
Cc1nc(Cc2ccccc2F)ncc1C(C)N | 13,105 |
CCN(C(=O)Nc1ccc[n+]([O-])c1)C1CCN(c2ccccc2)C1=O | 13,106 |
Cc1cc(C)c(Nc2ccc(C(=O)NCCC(C)C)nc2)c(C)c1 | 13,107 |
CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N | 13,108 |
CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(OC)cc1 | 13,109 |
CC1(C)C(NC(=O)c2c[nH]c3ccccc3c2=O)CC1N1CCOCC1 | 13,110 |
O=C(O)CS(=O)(=O)CC(=O)O | 13,111 |
O=C(CS(=O)Cc1ccc(OC(F)F)cc1)NC1CCCC1 | 13,112 |
COCC(N)c1nc(C23CC4CC(CC(C4)C2)C3)no1 | 13,113 |
CCn1c(NC(=O)c2nn(C)cc2I)nc2ccccc21 | 13,114 |
Cc1cccc(C(=O)Nc2ccc(Nc3ccc(F)c(F)c3)nc2)c1 | 13,115 |
Cc1ccc2c(CCNC(=O)c3cc(F)ccc3[N+](=O)[O-])c[nH]c2c1 | 13,116 |
O=C1CN(CCN2CCNCC2)CCCN1 | 13,117 |
CCS(=O)(=O)N(C)C1CCN(CC(=O)N2CCC(C)CC2)CC1 | 13,118 |
Cc1ccc(C(C)NC(=O)N(C)C(C)C(=O)O)s1 | 13,119 |
CCOC(=O)c1ccccc1NC(=O)Nc1ccc(OCc2cc(=O)n3ccccc3n2)cc1 | 13,120 |
Cc1c(C(=O)N2CCC(CCc3ccc(O)cc3)CC2)cccc1[N+](=O)[O-] | 13,121 |
FC(F)(F)c1ccnc(-c2cc(C(F)(F)F)ccn2)c1 | 13,122 |
O=C(COc1ccc(Cl)cc1Cl)N1CCCC(Oc2ncc(Cl)cn2)C1 | 13,123 |
CC(N)C1CCCCN1Cc1cc(F)cc(Br)c1 | 13,124 |
CC(C)c1cc(O)n2ncnc2n1 | 13,125 |
CC1(n2cnc(CBr)c2)CCC1 | 13,126 |
CC(CC#N)NS(=O)(=O)c1cc(Cl)c(Br)s1 | 13,127 |
CCNC(=O)CC(=O)NC1CC2CCC1O2 | 13,128 |
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)o2)cc1 | 13,129 |
CCc1nc(N)cc(OC(C)(C)C)n1 | 13,130 |
O=S(=O)(c1cccc2c1OCC2)N1CCC(c2cnccn2)C1 | 13,131 |
O=C(O)CCCCCNC(=O)CCC1CCCCO1 | 13,132 |
O=S(=O)(c1cccc(F)c1F)N1CCC(Oc2cccnc2)C1 | 13,133 |
Cc1nc(SC(C)C(=O)Nc2cc(C=O)ccc2O)c2c3c(sc2n1)CCCC3 | 13,134 |
CCC(C)NS(=O)(=O)c1ccsc1CNC(C)C | 13,135 |
O=C(c1ccncc1)N1CCCC(c2ccn[nH]2)C1 | 13,136 |
Cc1cccn2c(CN3CCC[C@@H](C)[C@H]3C(=O)O)cnc12 | 13,137 |
CC(C)(C)OCCC(CBr)Cc1ccc(Br)cc1 | 13,138 |
O=C(Cl)c1cc([N+](=O)[O-])c(O)c(OC(F)(F)F)n1 | 13,139 |
Nc1ccc2c(c1)CCCN2CCc1cccs1 | 13,140 |
CC1=NN(S(=O)(=O)c2c(C)nn(C)c2C)C(O)(C(F)(F)Cl)C1 | 13,141 |
O=C(O)CN(Cc1cccc(Br)c1)C(=O)CC1CCOC1 | 13,142 |
CC(CCC(=O)O)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 | 13,143 |
NC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ccc([N+](=O)[O-])cc1 | 13,144 |
COc1cc(NC(=O)CCc2nc(-c3ccsc3)no2)cc(OC)c1 | 13,145 |
N#Cc1ccc(C=Cc2csc(-c3ncccn3)n2)nc1 | 13,146 |
CC(O)(Cn1cc(-c2ccc(Cl)s2)nn1)C(F)(F)F | 13,147 |
CC(C)NCC(C)Oc1cccc(C(F)(F)F)c1 | 13,148 |
CC1(C)CCOC1CS(=O)(=O)N1CCCC(CC(N)=O)C1 | 13,149 |
O=C(Nc1cc(F)ccc1F)c1ccc(F)c(F)c1F | 13,150 |
CSCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 | 13,151 |
Cc1ccc(S(=O)(=O)NCCCN)cc1C(N)=O | 13,152 |
COc1ccccc1OCC#CCNC1CCCC1 | 13,153 |
COc1cccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccccc3C(C)C)CC2)c1 | 13,154 |
Cc1nc2ccc(C(=O)OCC(=O)N(C)Cc3ccsc3)cc2nc1C | 13,155 |
CCCNc1ncc(Cn2cc([N+](=O)[O-])cn2)s1 | 13,156 |
COc1cccc2c(NCC3CCS(=O)(=O)C3)ccnc12 | 13,157 |
CCCCNC(=O)c1ccc(C(=O)Nc2cccc(C#N)c2)cc1 | 13,158 |
CCN1CCN(C(=O)C(=O)N(CCOC)C2CCS(=O)(=O)C2)CC1 | 13,159 |
C#CCN(C)C(C)c1nncn1C | 13,160 |
CC(C)N1CCN(C(=O)CN2CCCc3nc(C4CC4)ncc3C2=O)CC1 | 13,161 |
Cc1cc2nnn(CCCOc3ccc(C(=O)NC(C(=O)O)C(C)C)cc3)c2cc1C | 13,162 |
NCC1CCCN1Cc1cc(=O)n2ccsc2n1 | 13,163 |
COc1cc(Nc2ccc(C(=O)N(C)c3ccccc3)nc2)c(OC)cc1Cl | 13,164 |
O=C(Nc1ccc(N2CCCCC2)cc1)C(=O)c1c(-c2ccccc2)cc2ccccn12 | 13,165 |
CC(C)CCC1(N)CC(C)CCC1C | 13,166 |
O=C(N[C@H]1CCCNC1)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1 | 13,167 |
CNc1ccc(C(=O)Nc2ccn(C(C)C)n2)c(Cl)c1 | 13,168 |
Cc1cccc(C2(CNC(=O)CO)CCCC2)c1 | 13,169 |
O=C(CO)N1CCN(C(=O)Cn2ccc3cc(F)ccc32)CC1 | 13,170 |
CC(=O)N1CCCC(C(=O)N2CC(OCc3ccccc3C)C2)C1 | 13,171 |
CCOC(=O)CCN(C)C(=O)CCCOc1ccccc1[N+](=O)[O-] | 13,172 |
O=C(O)c1ccc(C(=O)NCCCOC2CCCCC2)s1 | 13,173 |
CCn1cc(CNCC(N)=O)cn1 | 13,174 |
CCC(=O)CN1CCCCC1=O | 13,175 |
CC(C)(C)OC(=O)Nc1ccccc1C(=O)CC(NC(=O)OC(C)(C)C)C(=O)O | 13,176 |
O=C(CCCOc1ccc(Cl)cc1Br)NC[C@@H]1CCCC[C@@H]1C(=O)O | 13,177 |
CC(C)(C)c1ccc(C(=O)Nc2ccc(I)c(C(=O)O)c2)cc1 | 13,178 |
Cc1ccc(C)n1-c1ncc(Br)c(Cl)c1Cl | 13,179 |
O=C(O)Cc1nc(-c2cccc(C(F)(F)F)c2)ccc1F | 13,180 |
COc1ccccc1CC(=O)NC(C)C(C)CN | 13,181 |
Cc1nn(CC(C)C)c(C)c1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1 | 13,182 |
c1nc(Cc2noc(C3CNCC34CCCCC4)n2)cs1 | 13,183 |
Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)NCCN1CCOCC1 | 13,184 |
CCS(=O)(=O)C1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1 | 13,185 |
Nc1ccc2nc(-c3ccnnc3)oc2c1 | 13,186 |
O=C(NC1CCCC1)c1ccnc(C(=O)N2CCCc3ccccc32)c1 | 13,187 |
CC(=O)c1sc(NC(=O)Cc2noc3ccccc23)nc1-c1ccccc1 | 13,188 |
CC(C)CNC(=O)C1C(=O)C(C)N(Cc2ccccc2)C1=O | 13,189 |
CC1Cc2[nH]ncc2CN(S(=O)(=O)NC(C)C)C1 | 13,190 |
CO[C@H]1CN(C(=O)c2cn3c(C)cccc3n2)C[C@@]12CCCO2 | 13,191 |
O=C(CCc1nc(=O)c2c3c(sc2[nH]1)CCC3)N1CCCCCC1 | 13,192 |
CC(C)(C)CNS(=O)(=O)c1cc(C(=O)O)cs1 | 13,193 |
CN1CCN(NC(=O)c2ccc3cnn(C)c3c2)CC1 | 13,194 |
Cc1nc(COc2ccc(C=C3NC(=S)N(c4ccccc4F)C3=O)cc2)cs1 | 13,195 |
Cc1cc(Cl)c(C(N)=O)cn1 | 13,196 |
CCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cc(OC)ccc2OC)CC1 | 13,197 |
CCCOc1ccc(C2=C(Nc3ccc(N4CCC(C)CC4)cc3)C(=O)N(CC)C2=O)cc1 | 13,198 |
Cc1ccc(CC(=O)N2CCCN(C(=O)c3ccccn3)CC2)c(C)c1 | 13,199 |
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