smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CN(Cc1cccc2ccccc12)C1CCC(=O)N(Cc2ccc(F)cc2)CC1 | 2,100 |
Cc1noc(C)c1CN1CCN(c2c(C#N)cnc3c(F)ccc(Cl)c23)CC1 | 2,101 |
CCc1noc(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1 | 2,102 |
COc1ccc(-c2nc(CC(=O)NCCNC(C)=O)c(C)o2)cc1 | 2,103 |
Cc1cc2ccccc2n(CCNC(=O)C2CSCN2)c1=O | 2,104 |
CC(C)Cc1nnc(C(C)N2CCCN(Cc3ccccc3)CC2)o1 | 2,105 |
CC1CN(C(=O)NN)CC(C)(C)O1 | 2,106 |
Cc1ccc(OCC(=O)N2CCNC(=O)C2)cc1 | 2,107 |
Cc1cc(NC(C)c2nncn2C)ncn1 | 2,108 |
CC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)c2)c1 | 2,109 |
CNc1nc(C(=O)N2CCC(c3ccncc3)C2)cs1 | 2,110 |
Cc1cnc(-c2ncc(CCl)s2)c(C)c1 | 2,111 |
CN1CCN(C(=O)c2[nH]c3ccccc3c2Cl)C(C)(C)C1=O | 2,112 |
Cc1cc(C(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccccc1 | 2,113 |
CC1CCN(C(=O)c2cc(Br)ccc2F)CC1 | 2,114 |
C#CC(=O)Nc1cccc(I)c1C | 2,115 |
CC1C(O)(CO)CCS1(=O)=O | 2,116 |
COCCN1C(=O)CCC(C(=O)O)C1c1cccc2c1OCO2 | 2,117 |
CCNC(=N)c1cc(F)ccc1Br | 2,118 |
CCOC(=O)CCCN1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1 | 2,119 |
CCc1nn(C)c(N2CCC(Nc3cccc(C)c3)CC2)c1C#N | 2,120 |
CC(c1c(F)cccc1F)N1CCC(N(C)CC(=O)O)CC1 | 2,121 |
Cc1cccc(Oc2ccccc2C(=O)NC2COC3(CNC3)C2)c1 | 2,122 |
C[C@H](O)Cc1cccc(OC(F)(F)F)c1 | 2,123 |
O=C(O)C1(Nc2cccc(Br)c2)CCSC1 | 2,124 |
O=C(CCl)Cc1cc(Br)ccc1C(O)C(=O)O | 2,125 |
Cc1c(Cl)cccc1NC(=O)N1CCN(c2nccs2)CC1 | 2,126 |
CCN(CCCC(=O)O)C1CCN(C(C)c2ccccc2)C1 | 2,127 |
CS(=O)(=O)N1CCN=C1SCc1cccnc1 | 2,128 |
CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCN1CCC(O)CC1 | 2,129 |
O=C1CCN(C(=O)Nc2ncc3c(n2)CCCCC3)C2CCCCN12 | 2,130 |
CC1CCCN(CC(=O)NCCc2ccc(Cl)cc2Cl)C1 | 2,131 |
C#CC(C)c1ccc(C(=O)OC)n1C | 2,132 |
Cc1ccccc1S(=O)(=O)Oc1ccc2c(Br)cccc2c1 | 2,133 |
COc1ccc(C)cc1S(=O)(=O)Nc1cccc2[nH]nnc12 | 2,134 |
CC(=O)Nc1ccc(-n2c(N)c(C(=O)NCc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 | 2,135 |
O=C(CCN1CCC(NC(=O)c2ccoc2)CC1)Nc1ccccc1 | 2,136 |
O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 | 2,137 |
Cc1ccc(CNc2nc(C)nc(N)c2C)cc1 | 2,138 |
Nc1ccc(CC(=O)NCCN2CCCC2)nc1 | 2,139 |
CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1 | 2,140 |
CCOc1ccc(NC(=O)CN2CC(C)NC(C)C2)cc1 | 2,141 |
COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(-c5noc(C)n5)cc4)CC3)CC2)cc1 | 2,142 |
CC1CCCC(NS(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1 | 2,143 |
Cn1ncc(C(=O)NCc2ccc(F)cc2)c1-n1cccc1 | 2,144 |
CC(NC(=O)c1cc2c(nc3sccn32)s1)c1ccc2c(c1)OCO2 | 2,145 |
CC(C)OC(=O)c1ccc(CN2C(=O)COc3ccc(-c4csc(Cc5ccccc5)n4)cc32)cc1 | 2,146 |
Cn1cc(Cl)c(CNS(=O)(=O)c2ccc3c(c2)CCC3)n1 | 2,147 |
CCN1CCN(C(=O)Nc2cnn(-c3ccc(F)cc3)c2C)C(C)C1 | 2,148 |
COCCCNC(=O)c1cncc(N2CCN(c3ccccc3)CC2)c1 | 2,149 |
COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cc(C)n(C)n3)nc12 | 2,150 |
Cc1ccc(NC(=S)NC2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1 | 2,151 |
CCCN(Cc1cc(Br)ccc1OC)C1CC1 | 2,152 |
O=C(CCOc1ccccc1)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1 | 2,153 |
Cc1ccc(S(=O)(=O)N2CCCC2NC(=O)Nc2nccs2)cc1 | 2,154 |
CN(Cc1ccccc1)c1cnc(C(=O)N2CCCC2)cn1 | 2,155 |
Cc1noc(CCCC(=O)N2CCSCC2)n1 | 2,156 |
Cc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2Cc1ccccc1 | 2,157 |
CCCOC(=O)c1cccc(CS(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1 | 2,158 |
CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1OCC | 2,159 |
CCc1nnc(-c2ccc(S(=O)(=O)N3CCN(C(C)C)CC3)o2)o1 | 2,160 |
CC1(C)CC(=O)c2cc(C(=O)NC3CCN(C(=O)C4CC4)CC3)c(=O)[nH]c2C1 | 2,161 |
Cn1cc(O[C@@H]2CN(S(=O)(=O)CC3CCOCC3)C[C@H]2O)cn1 | 2,162 |
CC(C)(CCl)C(=O)NCC1CC1 | 2,163 |
Cc1cc(C)c(NC(=O)c2cncc(O)c2)c(C)c1 | 2,164 |
CC(C)Oc1cncc(C(=O)N2CCCC2c2nccc(O)n2)c1 | 2,165 |
O=C(O)c1nc(-c2cccc(Cl)c2)no1 | 2,166 |
COc1ccc(OC)c(NC(=O)c2cncc(Nc3ccc(N(C)C)cc3)c2)c1 | 2,167 |
Cc1nc(NC(=O)C2(Cc3ccc(Cl)cc3)CC2)n(C)n1 | 2,168 |
C=C1CCCN(C2CCOCC2)C1 | 2,169 |
NC(=O)NCC(=O)N1CCc2onc(-c3cccc4ccccc34)c2C1 | 2,170 |
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C)cc3)cc2)ncn1 | 2,171 |
Nc1ccnn1Cc1cc(Br)c(Cl)s1 | 2,172 |
CCC(NC(=O)CC1CC(=O)NC(=O)C1)C1CCCCC1 | 2,173 |
Cc1nn(-c2nc3ccccc3o2)c2c1C(c1ccc(Br)cc1)CC(=O)N2 | 2,174 |
CCOc1ccc(CCC(=O)NC(C(=O)O)c2ccc(F)c(C)c2)cc1 | 2,175 |
NC(=O)C1CCN(CCC(=O)Nc2ccccc2F)CC1 | 2,176 |
O=C(Nc1ccccc1-c1nc(COc2ccccc2)no1)c1ccccc1F | 2,177 |
Nc1nc(CCCNC(=O)N2C[C@@H]3CCC[C@H](C2)C(=O)N3)cs1 | 2,178 |
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)C(C(=O)OC)C(c3ccc(OC)cc3)C2)C1c1ccsc1 | 2,179 |
CCOC(=O)Cc1cc(Cl)c(I)cc1N | 2,180 |
c1cc2c(cc1CNCCC1CCC1)OCO2 | 2,181 |
O=C(NCC1(C(=O)O)CCOCC1)c1cc(C2CC2)nc2ccccc12 | 2,182 |
Nc1nc(-c2ccc(C(F)(F)F)cc2)ns1 | 2,183 |
COc1ccccc1[C@@H](C)NCCC(C)(C)C#N | 2,184 |
CCCCOc1cccc(C2=C(O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2ccc(OC(C)=O)cc2)c1 | 2,185 |
CCOc1cc([N+](=O)[O-])c(C(F)(F)F)cc1C(=O)O | 2,186 |
CNC(C)CNC(=O)c1cc(-c2ccc(Cl)cc2)on1 | 2,187 |
Cc1cc(NC(C)C(=O)O)c(F)cc1[N+](=O)[O-] | 2,188 |
CCc1nnc2n1CCN(CC(=O)NC1CCCc3ccccc31)C2 | 2,189 |
CN(CC(O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCCCC1 | 2,190 |
COCCCN1C(=O)c2n[nH]c(-c3ccccc3O)c2C1c1ccc(F)cc1 | 2,191 |
COc1cccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)cc2)c1 | 2,192 |
O=Cc1cn(-c2ccccc2F)cn1 | 2,193 |
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccco2)cc1C(C)(C)C | 2,194 |
O=C(CCn1cccn1)N1CCOC(c2cc(CCOc3ccccc3Cl)[nH]n2)C1 | 2,195 |
COCCn1c(CO)nnc1C1CCCC1 | 2,196 |
Cc1nn(C)c(C)c1CC(=O)N(C)CC1COc2ccccc2O1 | 2,197 |
CC(C)(C)OC(=O)c1cncc(C#N)c1 | 2,198 |
COC(=O)c1ccc2c(c1)CN(CC(F)(F)F)C(=O)CO2 | 2,199 |
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