smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=C(CC1(O)CCCNC1)N1CCc2c(cnn2-c2ccccc2)C1 | 3,100 |
Cn1cc(N2CC(NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]43)CC2=O)cn1 | 3,101 |
C[C@@H]1CNCCN1C(=O)c1cc(-c2ccccc2)no1 | 3,102 |
Cc1ccc(C)c(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1 | 3,103 |
CN(C(=O)/C(C#N)=C\Nc1ccccc1C#N)C1CCCCC1 | 3,104 |
CCC(NC(=O)N(C)c1ccc(O)cc1)c1ccc2c(c1)CCCC2 | 3,105 |
Cc1cccc2cc(C=O)ccc12 | 3,106 |
Cc1cc(C)n(CCCNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)n1 | 3,107 |
COC(=O)C(C)C(C)NN1CCOCC1 | 3,108 |
CCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 | 3,109 |
O=C1OC(c2ccccc2)=NC1=Cc1cnc(N2CCOCC2)nc1 | 3,110 |
COc1ccc(CC(C)(O)CNC(=O)c2ccccc2C(F)(F)F)cc1 | 3,111 |
Cn1cccc1C1CCCN1Cc1nc(-c2ccco2)no1 | 3,112 |
O=C(COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1)N1CCCCCC1 | 3,113 |
CCCNc1ccncc1C(=O)NC(C)C1CC1 | 3,114 |
CCOC(=O)N1CCN(CC(=O)Nc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)cc3)n2)CC1 | 3,115 |
COC12CCC(C(=O)NCCN3CCCC3(C)C)(CC1)C(=O)C2 | 3,116 |
Cc1cccnc1CNC(=O)c1ccc(Br)cn1 | 3,117 |
CN(CC(=O)NCCC(c1ccccc1)c1ccco1)C(N)=O | 3,118 |
COc1ccc(OC)c2c(Cl)cc(C(F)F)nc12 | 3,119 |
COCCC(=O)N1CCC(O)(Cn2c(C3CC3)nc3ccccc3c2=O)CC1 | 3,120 |
Cc1cc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc(F)cc2)no1 | 3,121 |
O=C(CN1CCc2ccccc2C1=O)N1CCC(c2cnccn2)C1 | 3,122 |
COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2ccc3nc(C)[nH]c3c2)cc1 | 3,123 |
CCC(C)C(N)C(=O)Nc1cc(Cl)ccc1O | 3,124 |
O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1cccc(-c2nnc3n2CCCCC3)c1 | 3,125 |
O=C(COc1ccc(Cl)c(F)c1)C1CCCC1 | 3,126 |
CC(Cn1cncn1)NC(=O)NCCN(C)C1CCCC1 | 3,127 |
COCC1CN(C(=O)NCCn2cccc2)C1 | 3,128 |
CCC(C)(C)N1CCN(C(=O)c2ccc3[nH]ncc3c2)CC1 | 3,129 |
COCc1c(C(=O)N2CCN(C)CC2C)sc2cccc(F)c12 | 3,130 |
CC(C)CCOc1cccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)c1 | 3,131 |
COc1nn(C)cc1C(=O)NCc1ccc(OC(C)(C)C)cc1 | 3,132 |
Cc1ccc(F)c(NC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)c1 | 3,133 |
O=C(O)c1cccc(Cn2c(S)nnc2-c2ccncc2)c1 | 3,134 |
N#Cc1cnn(CC(=O)N2CCCC2c2ccsc2)c1N | 3,135 |
CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 | 3,136 |
O=C(CCc1ccc(C(=O)O)cc1)NC1CCCOc2ccc(F)cc21 | 3,137 |
COc1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1NC(=O)C1CCCCC1 | 3,138 |
CCCc1cc(C(=O)N2CC(=O)N(Cc3csc(C)n3)CC(OCc3ccccn3)C2)no1 | 3,139 |
N#Cc1cnc(-c2cncs2)nc1Cl | 3,140 |
Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)cc(Cl)c4)c3N2)cc1 | 3,141 |
CC(=O)c1c(C(F)F)ccc(C(F)(F)F)c1S | 3,142 |
NCC1CCC(Nc2nc(C3CCCCC3)ns2)C1 | 3,143 |
CC1NCCN(C(=O)CCCc2nc(C3CC3)no2)C1C | 3,144 |
O=C(C1CC1c1ccc(Cl)cc1Cl)N1CCN(c2nc[nH]n2)CC1 | 3,145 |
BrCC1(C2CCCC2)CCCC1 | 3,146 |
Cc1ccc(C(=O)N2CCCC(NC(=O)c3ccc4c(c3)OCO4)C2)cc1 | 3,147 |
CCc1cnccc1NC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1cnn(C)c1C | 3,148 |
CCCNCc1ccc(-c2ccc(F)c(F)c2)s1 | 3,149 |
Cc1cnn(C2CN(Cc3ccc(-n4cccn4)cc3)C2)c1 | 3,150 |
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)C2c2ccc3c(c2)OCO3)cc1 | 3,151 |
CCn1cc(S(=O)(=O)N2CC3C4CCC(C4)C3C2)nc1C | 3,152 |
COc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2[N+](=O)[O-])c(OC)c1 | 3,153 |
Cc1cccc(C2CC(=O)c3cn4ncnc4nc3C2)c1 | 3,154 |
CCOc1cc(C)c(C(=O)NCCCOC)cc1Cl | 3,155 |
O=S(=O)(Nc1nc(-c2ccccc2Cl)cs1)c1cccc(Cl)c1 | 3,156 |
CC#CC(=O)N1CCc2ccccc2C1 | 3,157 |
CCN(CC)C(=O)c1cccc(S(=O)(=O)N(C)CCc2ccncc2)c1 | 3,158 |
N/C(=N/OC(=O)Nc1ccccc1)C1COc2ccccc2O1 | 3,159 |
Nc1ccc([B-](F)(F)F)cc1[N+](=O)[O-] | 3,160 |
Cc1cc(NC2CCCN(C)C2)nc(NN)n1 | 3,161 |
CCc1c(O)cc(I)cc1Br | 3,162 |
CC1CCCN(C(C)(C)CNc2c(C#N)cccc2C#N)C1 | 3,163 |
CCCN(CCN1CCCCC1)C1CCNC1 | 3,164 |
Clc1csc(Oc2ccccc2Cl)n1 | 3,165 |
COc1cc(OC(F)F)c(O)c(C(N)=O)c1 | 3,166 |
O=C(c1sncc1Br)N1CC(Cc2ccsc2)C1 | 3,167 |
Cc1noc(C)c1C(=O)NCCn1nc(C)c(-c2ccco2)c1C | 3,168 |
N#Cc1ccc(-n2ccc(C(N)=O)n2)cn1 | 3,169 |
CCOC(=O)C(=O)Nc1c(C(=O)OC)[nH]c2ccccc12 | 3,170 |
O=C(NC1CCCNC1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 | 3,171 |
CCOC(=O)C(C)NC(N)=O | 3,172 |
Cc1cccc(NCc2cn(CC3CCOC3)nn2)c1 | 3,173 |
CN1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](NC(=O)C4CCOCC4)[C@@H](CNC(=O)[C@@H]2C1)O3 | 3,174 |
CC(C)[C@@H](N)C(=O)Nc1ccc(Cl)c(C(=O)O)c1 | 3,175 |
O=C1NCCN(C(=O)Nc2nc3n(n2)CCCC3)C1c1ccccc1 | 3,176 |
CCC(CC)N1CC(C(=O)NC2CCCOCC2)CC1=O | 3,177 |
CC(C)(C)NC(=O)N1CCC2(CCC(=O)N(CCc3ccncc3)C2)CC1 | 3,178 |
N#Cc1ccnc(N2CCN(S(=O)(=O)CC3CCC3)CC2)c1 | 3,179 |
CC(NC1CCN(CCc2ccccc2)CC1)c1ccc2c(c1)OCCO2 | 3,180 |
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)OC)cc3)C2c2ccc(OCC)cc2)c1 | 3,181 |
C[C@@H](O)CNCc1ccc(C(C)(C)C)cc1 | 3,182 |
CC1(CNC2CCN(c3ccc(Cl)c(F)c3)C2)COC1 | 3,183 |
CC1(C)CC1CC(O)C(=O)O | 3,184 |
O=C(/C=C/c1cccc(F)c1)NCCOCCO | 3,185 |
Cc1ccc([N+](=O)[O-])c(I)c1N=C=O | 3,186 |
CS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 | 3,187 |
CCC(C#N)C(O)c1ccsc1Br | 3,188 |
O=C(O)Cc1cc(OC(F)F)c(C(F)(F)F)cc1OC(F)(F)F | 3,189 |
CCc1nnc(CNC(=O)c2ccc(-c3cncc(N(C)C)n3)cc2)s1 | 3,190 |
O=C(CBr)Nc1ccc2[nH]ccc2c1 | 3,191 |
COc1ccc(NC(=O)c2cccnc2SC)cc1Cl | 3,192 |
NC1(Cc2cccnc2F)CC1 | 3,193 |
COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCCC2)c1 | 3,194 |
CC(C)(C(N)=O)N1CCN(C(=O)c2ccnn2C2CCCC2)CC1 | 3,195 |
O=C(CCNc1ccc(Oc2ccccc2)cc1)NC1CCCCCC1 | 3,196 |
Cn1c(=O)n(C)c2cc(CNCCN3CCOCC3)ccc21 | 3,197 |
CCN(Cc1noc(CC(C)C)n1)Cc1ccccc1OCC(=O)O | 3,198 |
O=C(O)C=Cc1ccc(N2C(=O)CCC2=O)cc1 | 3,199 |
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