smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=c1ccncn1CC1CCN(C2CCCCC2O)CC1 | 1,100 |
COc1ccccc1C(=O)Nc1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)C(C)O2 | 1,101 |
CCOC(=O)C1CCCCN1C1CCC(CC)CC1 | 1,102 |
COc1cc(N(CC(=O)Nc2cccc(C#N)c2)C(C)=O)c(OC)cc1Cl | 1,103 |
CCOCCC(=O)N[C@@H]1CCOC[C@H]1OCC1CCC1 | 1,104 |
OCCN1CC(c2ccccc2)C1 | 1,105 |
C=CCNC(=O)CC1COc2cc(C)ccc2N1Cc1ccc(F)cc1 | 1,106 |
CCNC(C)(C(=O)O)c1ccc(F)cc1Cl | 1,107 |
O=S(=O)(Cc1ccc(F)c(Cl)c1)NCc1cccc(CO)c1 | 1,108 |
CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCCc2ccccn2)C1 | 1,109 |
COc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1 | 1,110 |
Cc1nc(C(=O)Nc2cc(Cl)ccc2OCC2CCCCO2)c(=O)[nH]c1C | 1,111 |
COc1ccc([C@@H](C)Nc2nccc(-c3ccccn3)n2)cc1 | 1,112 |
CNC(=O)CS(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C | 1,113 |
O=[N+]([O-])c1cnc(N2CCCC(O)C2)c(Cl)c1 | 1,114 |
CCOc1ccc(S)c(CC(=O)OC)c1Cl | 1,115 |
Cc1nnc2c(NCCCC3CC3)nccn12 | 1,116 |
CN(C)CC1CCCCN1C(=O)c1ccc2c(c1)nc(CO)n2C | 1,117 |
Cc1cc(C(=O)N2CC(N3CC(F)(F)C[C@H]3CO)C2)on1 | 1,118 |
Cc1nc2ccc(O)cc2cc1C(=O)NNC(=O)C1CCCC1 | 1,119 |
CC1CCCN(C(=O)N(C)CCO)C1 | 1,120 |
O=C1C2CCCCN2C(=O)N1C1CCOC2(CCOCC2)C1 | 1,121 |
Cc1ccc(C(=O)N2CCCN(Cc3cscn3)CC2)s1 | 1,122 |
Cc1c(C(=O)NC2CC3(CC3)C2)cnn1-c1ccccc1F | 1,123 |
COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2F)c1 | 1,124 |
CCC(C(=O)Nc1cc(OC)ccc1OC)n1nnc2sc3c(c2c1=O)CCCC3 | 1,125 |
Cc1nn(C)cc1C1(C)CCC(=O)C1 | 1,126 |
Cc1cc(C(=O)N2CCCc3ccccc32)nc(NC(C)(C)C)n1 | 1,127 |
CC(C)(NC(=O)C1CCC(NC(=O)C2CCCC2)CC1)c1c[nH]nn1 | 1,128 |
Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc2c1N=S=N2 | 1,129 |
CC1CC1NC1CCCN(C)C1 | 1,130 |
CCOc1nnc(S)n1C(C)(C)C | 1,131 |
Cc1ccc(NC(=O)CCNCc2ccncc2)c(Br)c1 | 1,132 |
COC(C)(C)c1nc(Cl)cc(C(C)C)n1 | 1,133 |
COc1ccc(C2C(c3ccc(OCC(C)C)c(OC)c3)=C(O)C(=O)N2c2ccc(F)cc2)cc1Cl | 1,134 |
COc1ccc(CNC(=O)Cc2csc(CCc3ccccn3)n2)cc1OC | 1,135 |
Cc1noc2nc(-c3ccccc3)cc(C(F)(F)F)c12 | 1,136 |
Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1cccc2cccnc12 | 1,137 |
CC1CCCN(C(=O)CN2CCC(S(N)(=O)=O)C2)C1 | 1,138 |
CNC(C)CNS(=O)(=O)c1c(C)ccc(C)c1[N+](=O)[O-] | 1,139 |
CCOC(=O)c1ccc2ncc3c(-c4ccccc4)nn(-c4ccc(C(C)(C)C)cc4)c3c2c1 | 1,140 |
N#CCCN(C(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1 | 1,141 |
CCOC1CC(O)C12CCN(C(=O)NC(C)COC1CCOC1)CC2 | 1,142 |
CC1CCSC(NCCS(C)(=O)=O)=N1 | 1,143 |
COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)c(OC)c1 | 1,144 |
CC(C)CC(=O)N1CCN(c2ccc(NC(=O)CCl)cc2Cl)CC1 | 1,145 |
Cc1ccc(S(=O)(=O)N2CCC(O)C2)cc1N | 1,146 |
CC(CO)C(C)NC(=O)c1cc(-c2cnn(C)c2)no1 | 1,147 |
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | 1,148 |
CCC(NC(=O)CC(C)c1ccc(C(F)(F)F)cc1)C(=O)O | 1,149 |
CCc1ccc(OC(CC)CNC)cc1 | 1,150 |
Cc1ccccc1C(=O)N1CCN(CC(=O)c2cc(C)n(C3CC3)c2C)CC1 | 1,151 |
CC1CN(c2ccnc(S(N)(=O)=O)c2)CC(c2ccsc2)O1 | 1,152 |
Fc1ccccc1CSc1nc(C=Cc2cccs2)n[nH]1 | 1,153 |
CN(CC1(C)COC1)C(=O)NCC(C)(C)c1ccc(Cl)c(Cl)c1 | 1,154 |
COc1ccc(CNC(=O)c2ccc(/C=C3\Oc4ccccc4NC3=O)cc2)cc1 | 1,155 |
CCOc1ccc(CNC(=O)NC2C(=O)N(C)Cc3ccccc32)cc1F | 1,156 |
CCOCCN(C)Cc1sccc1C#CCN | 1,157 |
O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(O)c(Br)c1 | 1,158 |
Cc1cc(C)cc(Nc2ccc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nn2)c1 | 1,159 |
C=CCSc1nnc(-c2ccccc2)o1 | 1,160 |
CC1CCN(CC2(C#N)CC2)CC1 | 1,161 |
CC1CCN(CC(O)CN2C(=O)N(C)C3(CCCCC3)C2=O)CC1 | 1,162 |
O=C(O)c1cccc(CN2CCCC2c2ccc(F)cc2)n1 | 1,163 |
COc1ccc(S(=O)(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1F | 1,164 |
CC(C)c1ccc(/C=C/C(=O)NCCC2(c3ccc4c(c3)CC(=O)N4C)OCCO2)cc1 | 1,165 |
O=C(CC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccc(Br)cc1 | 1,166 |
CCSc1nc(N2CCCCC2)c2c3c(sc2n1)COC(C)(CC)C3 | 1,167 |
CC1C(=O)N(NC(=O)C2(c3ccc(F)cc3)CCCCC2)C(=O)N1C | 1,168 |
Cc1cc(C(=O)N2CCC(O)CC2)no1 | 1,169 |
COc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2C)cc1 | 1,170 |
Cc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(O)c1 | 1,171 |
Nc1ncc(C(=O)NCC2CCN(C3CCCC3)C2)s1 | 1,172 |
CC1CCN(C(=O)c2cncc(Nc3ccc(F)cc3F)c2)CC1 | 1,173 |
Fc1ccc2nc(CCl)[nH]c2c1F | 1,174 |
COCC(O)CN(C)Cc1ccc(Cl)nn1 | 1,175 |
C[C@@H]1O[C@@H]2c3cc(CCC(=O)O)ccc3OC(C)(C)[C@H]2C[C@H]1c1ccccc1F | 1,176 |
Cc1cc(C)n(-c2cc(NCCNC(=O)c3ccccc3)nc(C)n2)n1 | 1,177 |
O=c1c([N+](=O)[O-])c(Nc2ccc3[nH]ncc3c2)nc2ccccn12 | 1,178 |
CCOc1cccc(C(=O)NCCN2CCNCC2)c1 | 1,179 |
Cc1ccccc1N(C)CC(=O)c1ccc(Br)s1 | 1,180 |
CC(=O)c1cccc(NC(=O)N[C@H](CO)Cc2ccccc2)c1 | 1,181 |
Cc1ccccc1-n1ncc(C(=O)NC2CCCNC2C)c1C(F)(F)F | 1,182 |
CCn1ncnc1CC(C)(C)O | 1,183 |
CC1CC(NC(=O)NC2CCC(C)c3ccccc32)CCO1 | 1,184 |
CC(Oc1cccc(Cl)c1)C(=O)N1CCC2(CCC2)S(=O)(=O)CC1 | 1,185 |
O=C1CCCc2cc(-c3csc(NN=Cc4ccccc4Cl)n3)ccc2N1 | 1,186 |
CN(C)c1ccc(Nc2cnc(C(=O)NC3CCCCCC3)cn2)cc1 | 1,187 |
Cc1c(C(=O)NCc2cccc3c2OCC3)cnn1C(C)(C)C | 1,188 |
COc1cccc(/N=N\c2c(-c3ccc(C)cc3)nc3c(O)cccn23)c1 | 1,189 |
CC(NC(=O)N1CCC(C(F)C(N)=O)CC1)C1CC2CCC1C2 | 1,190 |
O=C(COc1ccccc1O)N1CCc2c(Cl)cccc21 | 1,191 |
Nc1ccc(NCC(F)F)cc1C(=O)O | 1,192 |
COC(C)(CN)c1ccc(Br)cn1 | 1,193 |
CC(=O)c1cc(I)cc(N)c1C | 1,194 |
Cc1ccc(S(=O)(=O)N2CCCCC2CS(N)(=O)=O)c(Cl)c1 | 1,195 |
Cc1ccc(OC(=O)N2CCCC(O)C2)cc1C | 1,196 |
CC(=NNC(=O)c1oc2ccccc2c1C)c1nc2ccccc2n1C(F)F | 1,197 |
CCOC(=O)[C@H](NC(=O)c1cccc2cc[nH]c12)c1ccccc1 | 1,198 |
Cc1ccc(NCCCC(=O)O)cc1C | 1,199 |
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