smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c(O)c1 | 6,100 |
CCOC(=O)Cc1ccc(Br)c(Cl)c1CCl | 6,101 |
Cc1ccccc1-c1nc(C(=O)N(C)C(C)C(=O)O)cs1 | 6,102 |
Cc1cccc(OC(C)C(=O)NCCn2c(C)nnc2S)c1C | 6,103 |
CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2ccncc2)CC1 | 6,104 |
CNS(=O)(=O)c1ccc(NC2CC(C)(OC)C2(C)C)cc1 | 6,105 |
NC1(CNC=O)CCCC1 | 6,106 |
O=C(NS(=O)(=O)CC1CCCCO1)c1ccsc1Br | 6,107 |
Cc1ccc(C(N)C(=O)N2CCC(c3ccccc3)C2)cc1 | 6,108 |
Cc1sc(-c2ccco2)nc1C(=O)Nc1nc2c(C)cccc2s1 | 6,109 |
CCCC(=O)N1CCOC2(CCCCC2)C1 | 6,110 |
CCN(C(=O)CC(C)C)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12 | 6,111 |
CN1CCN(C2(C(=O)O)CCC(C)(C)C2)CC1 | 6,112 |
CCN(CC#N)C(=O)C1CCCCCC1 | 6,113 |
Cc1ccc(Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2N)cc1 | 6,114 |
CCc1noc(C)c1C(=O)Nc1ccc(Oc2ncccn2)cc1 | 6,115 |
Cn1ccc(NC(=O)NC2(c3c(F)cccc3F)CCC2)cc1=O | 6,116 |
O=C(CC1CNCCS1(=O)=O)NC1CC12CCCCC2 | 6,117 |
CN1C(=O)CCC(NC(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)C1=O | 6,118 |
Cc1cccc(NC(=O)N2CCC3(CC2)N=C(SCc2ccccc2)C(c2ccccc2)=N3)c1 | 6,119 |
COc1ccc(Cl)cc1S(=O)(=O)NCCN(C(C)C)S(C)(=O)=O | 6,120 |
CNCC1CCN(S(=O)(=O)CC2CCCCO2)CC1 | 6,121 |
CCC(NC(=O)c1cc(-c2ccccc2)nc2ncnn12)c1ccc(C)cc1 | 6,122 |
NC(=O)CCC1CCCN(C(=O)C2(c3cncc(Br)c3)CC2)C1 | 6,123 |
CC(C)c1nnc(CN2CCC(c3nncn3C)C2)s1 | 6,124 |
FC(F)(F)Oc1cccnc1 | 6,125 |
O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccco3)cc2)cc1)c1ccco1 | 6,126 |
CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1 | 6,127 |
CCOC(=O)c1cc(CBr)c(OC)c(OC(F)(F)F)c1 | 6,128 |
Cc1ccc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)cc1Cl | 6,129 |
CC1CCCn2nc(N)nc21 | 6,130 |
COC(C)CN=C=S | 6,131 |
CN1CCN(S(=O)(=O)CCC2CCCOC2)c2cc(F)ccc21 | 6,132 |
CC1CCCCN1S(=O)(=O)N1CCCC(Cn2ccnn2)C1 | 6,133 |
CCN(CC)CC(O)COc1ccc(CNCCOc2cccnc2)cc1OC | 6,134 |
COCC1CCN(C(=O)c2cc(C)ccc2Br)C1 | 6,135 |
Cc1cc2cc(CN(Cc3ccccc3)C(=O)C(F)(F)F)c3nnnn3c2cc1C | 6,136 |
CCCOc1c(OC)cc(/C=N\n2c(C)nnc2SCc2ccc(Br)cc2)cc1[N+](=O)[O-] | 6,137 |
NC(=O)CNc1c(Cl)cnn(CC2CC2)c1=O | 6,138 |
O=C(Nc1cnn(-c2ncc(N3CCCC3)cn2)c1)c1ccc(OC(F)(F)F)cc1 | 6,139 |
Cc1ccccc1-c1cnc(O)nc1O | 6,140 |
COCCN(Cc1cccs1)C(=O)C1(N)CC1 | 6,141 |
CN(CC1CC1)c1cc(NN)ncn1 | 6,142 |
COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)cc1 | 6,143 |
CCCCCCNC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 | 6,144 |
O=C(CNCC1CC1)NCC(c1ccccc1)N1CCc2sccc2C1 | 6,145 |
CC(C)(C)n1cc(C(=O)N2CC(=O)N(C3CC3)C2)nn1 | 6,146 |
CN(Cc1nc2ccccc2[nH]1)C(=O)c1cccc(-n2cncn2)c1 | 6,147 |
CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)C[C@@H]1Oc1ccccc1 | 6,148 |
CCC(O)CN1CCN(c2nc3ccccc3o2)CC1 | 6,149 |
COc1ccc(C2CCCCCN2C(=O)c2ccc(NC(=O)C3CC3)cc2)cc1 | 6,150 |
CC1NC(=O)C(C)N(C(=O)Cc2cc3ccccc3o2)C1C | 6,151 |
Cc1nc(NCc2ccccc2N2CCOCC2)n(C)n1 | 6,152 |
CC(=O)c1ccccc1N1C(=O)C(O)=C(c2ccc(F)cc2)C1c1ccc(OCC(C)C)cc1 | 6,153 |
CCN(CCCNC(=O)[C@H]1C[C@@H]2CN(S(C)(=O)=O)CC(=O)N[C@@H]2C1)c1ccccc1 | 6,154 |
CCCCCN(CCC(=O)NCc1ccco1)C(=O)c1ccoc1 | 6,155 |
CC(CCc1ccc(O)cc1)NC1CC1C | 6,156 |
CC1(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CNC1 | 6,157 |
CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cccc(N)n3)CC2)C(=O)N1 | 6,158 |
CCCCCCCCCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC | 6,159 |
CCOc1cc([N+](=O)[O-])cc(F)c1C(=O)OC | 6,160 |
CC(=O)NC(=Cc1ccccc1)C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 | 6,161 |
CCOc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)sc2c1 | 6,162 |
Cc1cc(C)cc(NC(=O)c2ccnc(NC(C)c3ccccc3)n2)c1 | 6,163 |
COc1ccc(C(O)CC2c3c(cc4c(c3OC)OCO4)CCN2C)cc1 | 6,164 |
CC1(c2ccncn2)CC1C(=O)O | 6,165 |
CC1CN(C)c2ccccc2N(C(=O)Cc2ccc(O)cc2)C1 | 6,166 |
CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(-n2cnnn2)c1 | 6,167 |
O=C(NCc1cccnc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 6,168 |
O=C(CNC(=O)c1csc(N2CCCCC2)n1)NCC1CC1 | 6,169 |
CC(=O)c1cc(C(F)F)c(C#N)cc1OC(F)(F)F | 6,170 |
O=C(NC(c1ccccc1)C1CCCCC1)N[C@H]1CCOC1=O | 6,171 |
Nc1cnc2ccccc2c1Sc1ncccn1 | 6,172 |
O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)C1(O)CCCC1 | 6,173 |
CCNC(=O)COc1ccc(CNC(C)c2cc3ccccc3o2)cc1OC | 6,174 |
OC1C=C(C2CCOCC2)CCCC1 | 6,175 |
CCCCOc1cccc(C2C(c3ccc(OCC)cc3)=C(O)C(=O)N2c2ccccc2)c1 | 6,176 |
COc1ccc(C2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC | 6,177 |
CC1CC(O)CN1C(=O)c1ccc2c(c1)NC(=O)C2(C)C | 6,178 |
O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccccc2)C1 | 6,179 |
Brc1cc(N2CCCCCC2)nc(C2CC2)n1 | 6,180 |
COc1ccc(CN(C)CN2N=C(c3ccc(F)cc3)CCC2=O)cc1 | 6,181 |
CCS(=O)(=O)CCC(NC(=O)c1cccc(N2COc3ccc4ccccc4c3C2)c1)C(=O)O | 6,182 |
O=c1c2cc(Cl)ncc2ncn1Cc1ccc(F)cc1Br | 6,183 |
CC(C)CCOC(C)C(=O)N1CCCC1(C)C(=O)O | 6,184 |
Cn1c(CO)cnc1SCC(=O)NC1CCCC1 | 6,185 |
Cc1ccc(OCC(=O)N2CCC(NS(C)(=O)=O)CC2)cc1C | 6,186 |
Cn1cnc2c3c(ccc21)N(C(=O)Cc1n[nH]c(C2CC2)n1)CCC3 | 6,187 |
CCCCNC(=O)c1cnc(N2CCN(c3ccccc3OC)CC2)nc1 | 6,188 |
CC(C)[C@H](NC(=O)c1cccc2c1COC2)[C@H](O)C(F)(F)F | 6,189 |
COCCC(NC(=O)c1c(OC)ncnc1OC)C(=O)O | 6,190 |
CNCC(=O)NCCOc1c(C)cccc1C | 6,191 |
Cc1cccnc1[C@H](C)N1Cc2ncccc2C1=O | 6,192 |
Cc1sc(N)c(-c2nnc(C)n2C)c1C | 6,193 |
Cn1cncc1CCC(=O)N1CCCC1CN1CCc2ccccc21 | 6,194 |
CCCCc1cc(=O)oc2c3c(ccc12)OCN(C1CC1)C3 | 6,195 |
Cc1nccn1-c1c(F)cccc1C(=O)O | 6,196 |
CCCOc1ccccc1NC(=O)/C=C/c1ccc(O)cc1 | 6,197 |
Cc1cc(C)cc(NC(=O)CNCc2ccc(Cl)cc2)c1 | 6,198 |
Cc1cccc(CS(=O)(=O)NCCc2ccc3[nH]cnc3c2)c1 | 6,199 |
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