smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cn1cnc2ccc(NC(=O)C3CC(=O)N(CCc4c[nH]c5ccccc45)C3)cc21 | 11,100 |
COC(C)(C)CC(C)NC(=O)NCc1ccc(Br)o1 | 11,101 |
CC(C)COc1ccc(N2C(=O)C(Nc3cccc4ccccc34)=C(c3cccs3)C2=O)cc1 | 11,102 |
Cc1ccccc1-n1ncc(C(=O)NCCS(=O)(=O)C(F)(F)F)c1C | 11,103 |
O=C(Nc1cc(Cl)ccc1Cl)c1ccnc(C(=O)N2CCOCC2)c1 | 11,104 |
FC(F)(F)c1cnc(N2CCCN(C(=S)Nc3ccccc3)CC2)c(Cl)c1 | 11,105 |
CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2ccc(OC)c(OC)c2)cc1 | 11,106 |
Cc1nn(-c2nnc(CO)s2)c(C)c1Cl | 11,107 |
CCC(C)(C)NS(=O)(=O)c1cc(C)c(F)c(N)c1 | 11,108 |
CC(NC(=O)NCc1ccc2c(c1)OCO2)c1ccc(NC(N)=O)cc1 | 11,109 |
CCc1cccc(CC)c1N(CC(=O)Nc1cc(C)cc(C)c1)C(C)=O | 11,110 |
CCOc1cc(C2C(C(=O)c3cccc(OC(C)C)c3)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)ccc1O | 11,111 |
COC(=O)NCCOCCOCCOCCNN | 11,112 |
CCOC(=O)c1c(NC(=O)CSc2ncc(-c3ccccc3)nn2)sc2c1CCC2 | 11,113 |
NC(CC(=O)OCc1ccccc1F)C1CC1 | 11,114 |
N[C@]12CC3CC(C1)[C@@](N)(C(=O)O)C(C3)C2 | 11,115 |
NC(=O)CN1CSCC1C(N)=O | 11,116 |
CCc1cc(Br)cc(OC(F)(F)F)c1C(N)=O | 11,117 |
OC(Cn1ccnc1-c1cccnc1)C1(O)CCC1 | 11,118 |
CC1CCCCC1C(=O)C(F)F | 11,119 |
O=C(O)C1CCCN(CCCc2ccc(Cl)cc2)C1 | 11,120 |
O=C(Cc1cccc(F)c1F)Nc1ccnn1C1CCS(=O)(=O)C1 | 11,121 |
CCc1nc([C@@H]2C[C@@H](O)CN2C(=O)CCn2cccn2)n[nH]1 | 11,122 |
CC(=O)Nc1ccc(C(=O)N2CCN(C=O)CC2)cc1 | 11,123 |
CC1CCCN(C(=O)C2CCC(C(=O)N3CCN(C=O)CC3)CC2)C1 | 11,124 |
CC(=O)N1CCN(C(=O)CN2CCCC(c3nccn3C)C2)CC1 | 11,125 |
O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1[C@H](O)[C@@H](N2CCCCC2)[C@@H]2OC[C@H]1O2 | 11,126 |
O=C(c1cccc(C2CCOC2)c1)N1CCN(c2cccs2)CC1 | 11,127 |
Cc1ccc(-c2nn(CC(=O)Nc3ccc(Br)cc3C)c(=O)c3c2C2CCC3C2)cc1C | 11,128 |
CC1C(O)CCCN1C(=O)c1c(Cl)cccc1S(C)(=O)=O | 11,129 |
Cc1nn(CC2CO2)c(C)c1Cl | 11,130 |
O=C(NCc1ccccc1OC(F)F)C1CCCN1S(=O)(=O)c1cccs1 | 11,131 |
O=C(O)CSc1nnc(NCc2ccccc2)s1 | 11,132 |
N#Cc1nc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc(OC(F)(F)F)cc1 | 11,133 |
CC1CCCC1Nc1ncccc1F | 11,134 |
CN(CCCCC(=O)NN)Cc1csc(Br)c1 | 11,135 |
CS(=O)(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 | 11,136 |
CC(C)n1nc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c2ccccc2c1=O | 11,137 |
O=C(c1ccco1)N1CCCCC1 | 11,138 |
Cc1nn(C)c(C)c1CC(C)C(=O)NCCNC1CCCCCC1 | 11,139 |
CCOc1ccc(CNC(C)CC2CC2)cc1 | 11,140 |
Cc1cc(Cl)ccc1C(=O)NCC(C)Cl | 11,141 |
Nc1nc(C(F)F)cc(CBr)c1C(=O)O | 11,142 |
N#Cc1c(NCCC(F)(F)F)nc2cc(Cl)ccn12 | 11,143 |
CCC1CN(CCc2ccc(OC)cc2)CCN1 | 11,144 |
Cn1nccc1CNc1nnnn1C | 11,145 |
CC1(C)CC1C(=O)c1cc[nH]c1 | 11,146 |
CCCCCCCOC(=O)c1c(N)n(-c2ccc(CCCC)cc2)c2nc3ccccc3nc12 | 11,147 |
Cc1ccc(Br)cc1C(=O)NCCn1cnnc1C | 11,148 |
Cc1onc(-c2ccccc2)c1C(=O)NCC(c1ccco1)N1CCCC1 | 11,149 |
C#CCNC(=O)C1(C)CCCN1 | 11,150 |
CC(=O)c1c(N)cc(C(F)(F)F)cc1OC(F)F | 11,151 |
CCN1CCN(CC(=O)N2CC3(CCNCC3)CC2C)C(=O)C1=O | 11,152 |
CC(Cl)C(C)(C)Nc1ncncc1Br | 11,153 |
CNCCc1cn(Cc2ccc(F)cc2C)cn1 | 11,154 |
CC(=O)NC1CCC(NC(=O)N2CCCc3ccccc3CC2)CC1 | 11,155 |
O=C(COc1ccccc1)NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12 | 11,156 |
O=C(Cc1n[nH]c(=O)[nH]1)NC1COC2(CCCCC2)C1 | 11,157 |
CC(C)(C)C(=O)Nc1cc(N2CCCC2)ccc1N1CCCC1 | 11,158 |
CCOc1cc(O)cc(C(N)=O)c1[N+](=O)[O-] | 11,159 |
CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)OCC)cc2)C3=O)cc1 | 11,160 |
CCOC(=O)c1cc(N)c(N)c(OC(F)F)c1 | 11,161 |
NC(=O)CONCc1ccc(Br)cc1[N+](=O)[O-] | 11,162 |
Cn1cc([C@@H]2C[C@H]2NC(=O)C[C@@H]2CCC[C@H]2O)cn1 | 11,163 |
O=C(C1CCOCC1)N1C[C@H]2CCC[C@](O)(c3ccccc3)[C@H]2C1 | 11,164 |
CCCCN(CCO)C(=O)c1ccc(C)c(Cl)c1 | 11,165 |
CCCn1ccn(CC(N)C(=O)O)c1=O | 11,166 |
Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3ccccc3)c(=O)[nH]c12 | 11,167 |
CCOc1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)Cc2ccc(F)cc2)cc1 | 11,168 |
NC(=O)N1CCC(Nc2ccc(I)cc2)CC1 | 11,169 |
Cc1nn(C)cc1C(=O)N1CCc2ccc(C(=O)O)cc2C1 | 11,170 |
CSC1(CNC(=O)c2ccc(Oc3ccccc3)nc2)CCOCC1 | 11,171 |
CCOc1ccccc1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 | 11,172 |
COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)ccc1OC(F)F | 11,173 |
Cc1cc(NC(=O)NC(C)(C)CCC(=O)O)cc(C)c1Cl | 11,174 |
CNC(C#N)(COc1cccc(CO)c1)C1CC1 | 11,175 |
N=C(NCC1CCOCC1)C1CC1 | 11,176 |
CC1CCc2c(sc(NC(=O)Cn3cnc4scc(-c5ccc6c(c5)CCCC6)c4c3=O)c2C(N)=O)C1 | 11,177 |
COc1ccccc1NC(=O)N1CCOCC1c1ccccc1 | 11,178 |
CC(C)c1ccccc1NC(=O)CC(=O)Nc1ccc(N(C)C)cc1 | 11,179 |
OC(Cc1ccc(Cl)cc1)c1nccs1 | 11,180 |
CC1(C)CC(=O)NCCN1C(=O)Cn1nc2ccccn2c1=O | 11,181 |
COCC(=O)Nc1cc(F)cc([N+](=O)[O-])c1 | 11,182 |
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)C2CCCCN32)cc1 | 11,183 |
C=CCOc1ccc(C=CCNC)cc1OC | 11,184 |
CC(C)(C)OCC(=O)Nc1ccc(F)c(CN)c1 | 11,185 |
CCCNC(=O)Nc1cc(OC)c(Cl)cc1OC | 11,186 |
CC1=C(/C=C/C(C)=C/C#C/C(C)=C/CO)C(C)(C)CCC1 | 11,187 |
CCOC1CCN(C(C)(CN)C(C)OC)CC1 | 11,188 |
O=S(=O)(NCC1COCCO1)c1cnc2n1CCC2 | 11,189 |
Cc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)o2)cc1 | 11,190 |
CCCn1cncc1C(O)C(C)C | 11,191 |
O=C(O)c1ccc(-c2cncc(C3CCCNC3)n2)cc1 | 11,192 |
CCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1NC(=O)c1ccc(C(C)C)cc1 | 11,193 |
Cc1cc(NC(=O)NC2CCCN(C3CCCCC3)C2=O)nn1C(C)C | 11,194 |
Cc1c(Cl)c(C(=O)N2CC(CO)CC2CO)nn1C | 11,195 |
CCCCCNCCC(=O)Nc1ccc(OC)c(Cl)c1 | 11,196 |
CCCCc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(C)c(Cl)c3)C2=O)cc1 | 11,197 |
Cc1cc(Cl)ccc1-c1oncc1C(=O)O | 11,198 |
CCN(CC)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1 | 11,199 |
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