smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=C1CC(C(=O)Nc2cc(F)ccc2F)=NN1 | 12,100 |
COCCn1c(C2CCN(C(=O)Nc3cc(Cl)ccc3C)C2)nc2cccnc21 | 12,101 |
Cc1cc(C(=O)N2CCc3c(ccn3C)C2)ccc1F | 12,102 |
CC(C(=O)O)N(C(=O)C(C)S(C)(=O)=O)C1CC1 | 12,103 |
COC(=O)c1cc(CCl)c(C)c(C(F)F)c1 | 12,104 |
O=C(CN1C(=O)CSC1=O)NC1CCCN(CCCc2ccccc2)C1 | 12,105 |
COc1cc(Br)c(NC(=O)NC(CCSC)C(=O)O)nn1 | 12,106 |
CCn1cccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2C)c1=O | 12,107 |
CCC1CCC(C)N1C(=O)CCc1c(C)nc2c(C#N)cnn2c1C | 12,108 |
Cc1cc(C(=O)N2CCCN(CCCc3ccccc3)CC2)on1 | 12,109 |
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2C1/C=C/c1ccccc1 | 12,110 |
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)c(OCC)c3)c(=O)n2C1c1ccc(OC)cc1OC | 12,111 |
COc1cccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)cc4)C3)o2)c1 | 12,112 |
Cc1cc(=O)n2nc(CN(C(=O)c3ccccc3F)c3ccc(F)cc3)nc2[nH]1 | 12,113 |
Cc1c(N)ccc(I)c1C | 12,114 |
CC(NC(=O)C(C)(C)C)C(=O)N1CC(C)S(=O)C(C)C1 | 12,115 |
COC1(c2nccn2C)CCN(C(=O)C2CCCCC2C2CC2)CC1 | 12,116 |
COc1c(/C=C2/SC(=O)NC2=O)cccc1OC(C)C(=O)O | 12,117 |
CC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCCC(C(=O)NCCN)C1 | 12,118 |
Cc1cccc(NCC2CCCN2C(=O)CCc2nnc[nH]2)n1 | 12,119 |
Cc1ccncc1C(=O)C1CCCC1C | 12,120 |
CCCN1CCc2nc(SCC(=O)Nc3cc(F)ccc3F)[nH]c(=O)c2C1 | 12,121 |
COc1ccc(C(C)C(=O)N2CCC2(C)CO)cc1 | 12,122 |
Cc1ccc(F)cc1NCc1cc(C#N)cs1 | 12,123 |
Cc1cccc(C(C)C)c1NC(=O)COC(=O)CCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O | 12,124 |
O=C1CC2(CCCCCC2)C(CI)O1 | 12,125 |
N#Cc1ccc(C(=O)NC2CCCCCCCCCCC2)cn1 | 12,126 |
Cn1cc(CNc2ncnc3c2cnn3C)cn1 | 12,127 |
CSCCC(NC(=S)NC(=O)c1ccc(N)cc1)C(=O)O | 12,128 |
CCOCc1ccccc1NCc1ccsc1 | 12,129 |
CN(CC(=O)Nc1ccc(F)cc1)C(=O)CNC(=O)c1ccc2ccccc2c1 | 12,130 |
CC(=O)c1ccc(N2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1 | 12,131 |
CC(C)c1ccc(C(=O)N2CCC(c3ccon3)C2)nc1 | 12,132 |
COc1ccc(-c2nc(CSc3cc(C(C)(C)C)ccc3C)cs2)cc1OC | 12,133 |
CC1(C)CCN(C(=O)Cn2ccccc2=O)CCS1(=O)=O | 12,134 |
CCC(NC(=O)c1coc2ccccc12)C(=O)O | 12,135 |
CSc1ccc(CCNS(=O)(=O)c2ccc(C(C)=O)cc2)cc1 | 12,136 |
O=C(O)CCCNC1CC(c2ccccc2Cl)C1 | 12,137 |
c1cncc(CN2CCN(Cc3cccc4c3OCCO4)CC2)c1 | 12,138 |
Cc1sc(-c2nc(-c3ccc(F)cc3)no2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2 | 12,139 |
Cn1cc(CC2(N)CCS(=O)(=O)C2)cn1 | 12,140 |
N#CCN1CCN(S(=O)(=O)c2cccnc2C#N)CC1 | 12,141 |
CCN1C2(CCCN(C(=O)OC(C)(C)C)C2)C(=O)CS1(=O)=O | 12,142 |
Cc1nnc(C(C)NC(=O)c2cc3c(o2)CCCC3)s1 | 12,143 |
COc1ccccc1/C=C1\SC(=O)N(CNc2ccccc2OC)C1=O | 12,144 |
O=C(N[C@@H]1CCC[C@H]1O)c1cccnc1C1CC1 | 12,145 |
COc1ccc(CNC(=O)CCCCO)cn1 | 12,146 |
O=C(Nc1ccc(Nc2cc(Cl)cc(Cl)c2)cn1)C1CCCO1 | 12,147 |
O=C(NC1CCc2c(O)cccc21)N1CCCCCC1 | 12,148 |
Cc1nc(N(C)C)sc1[C@H](C)N | 12,149 |
COC(=O)c1ccc(C#N)c(C(=O)CCBr)c1 | 12,150 |
Nc1nc(Nc2ccccc2)nc(-c2cc(Cl)ccc2O)n1 | 12,151 |
CC1(C)CCCN(S(=O)(=O)c2[nH]ncc2CN)C1 | 12,152 |
Cc1cc(C)cc(NC(=O)CC(C)N)c1 | 12,153 |
NC(=O)c1csc(CNCC(O)CO)c1 | 12,154 |
c1ccc(CCNC2C[C@@H]3CCCC[C@H]23)nc1 | 12,155 |
CNCc1cnc(N(C)c2cccc(F)c2)s1 | 12,156 |
Cc1ncc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)s1 | 12,157 |
O=C(CCc1ccco1)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1 | 12,158 |
Cc1c(-c2ccc3c(c2)OCCCO3)n[nH]c1C(=O)O | 12,159 |
CC(C)(C(=O)NCC(F)(F)CN)c1ccc2c(c1)OCCO2 | 12,160 |
CC(C)(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O | 12,161 |
CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1 | 12,162 |
CN(C)Nc1nccn2cnnc12 | 12,163 |
O=C(O)C1(F)CCN(C(=O)C2(c3ccccc3F)CCCC2)C1 | 12,164 |
CSCCC(NC(=O)CC1(n2cccc2)CCCCC1)c1nnc2ccccn12 | 12,165 |
CC(=O)c1ccc(N(C)Cc2nccn2C)cc1 | 12,166 |
Cn1nccc1[C@@H]1OCC[C@H]1CN1CCC(n2ccnc2)CC1 | 12,167 |
C[C@@H](Nc1cccc(Cl)n1)C(=O)O | 12,168 |
CN1CCCc2cc(C(N)CN)ccc21 | 12,169 |
CN(CCN)Cc1ccc2cc(Br)ccc2c1 | 12,170 |
COC(=O)Cc1ccc(N2C(=O)C(O)=C(c3ccc(OC)cc3OC)C2c2cc(Cl)c(OC)c(Cl)c2)cc1 | 12,171 |
CC1CC2=C(CC1C1OCC(CCl)O1)C(C)(C)CCC2 | 12,172 |
CC(C)CCOc1nc2ccccc2cc1C#N | 12,173 |
CNC(=O)NS(=O)(=O)CCOc1ccccc1N | 12,174 |
CC(Oc1ccc(O)cc1)C(=O)NCCNS(=O)(=O)N(C)C | 12,175 |
O=S(=O)(Cl)c1cc(C(F)(F)F)cc(OC(F)(F)F)c1OC(F)F | 12,176 |
CC(CNCc1ccn(C)c1)c1ccccc1 | 12,177 |
CC(=O)NCCC(=O)NCCc1ncc2ccccn12 | 12,178 |
CCOc1ccc(C2=C(O)C(=O)N(c3ccc(C(=O)OC)cc3)C2c2ccc(OC(C)C)cc2)cc1OC | 12,179 |
CC(C)Cn1[nH]c(CC(=O)NCC(C)c2nc3ccccc3o2)cc1=O | 12,180 |
O=C(c1ccccc1-c1ncc[nH]1)N1C[C@H](O)[C@H](O)CO1 | 12,181 |
CN(CCCN)C(=O)CN1CCCC(CO)C1 | 12,182 |
O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccncc1 | 12,183 |
CC(=O)NCC(=O)N1CCC(O)(COc2cccc(F)c2)C1 | 12,184 |
COc1ccc(/C=N/NC(=O)c2no[n+]([O-])c2C)cc1 | 12,185 |
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S)n2-c1ccc(OC)cc1 | 12,186 |
O=C(/C=C/c1ccc(F)cc1)Nc1cccc2ccccc12 | 12,187 |
COc1ccc(C(CC(=O)NCCCNC(C)=O)C2CC2)cc1OC | 12,188 |
CC(=O)NCCN(C(=O)c1ccco1)C(C)C(=O)O | 12,189 |
CCOc1ccc(CC(=O)Oc2cccc(/C=C(/C#N)c3ccccc3F)c2)cc1 | 12,190 |
O=C(O)c1cc(OC(F)(F)F)c([N+](=O)[O-])cc1Cl | 12,191 |
CCN(CC)S(=O)(=O)c1ccc2nnc(SC(C)C(=O)NCC(C)C)n2c1 | 12,192 |
C=C(C)C(C)(C)C(=O)NCc1cccc(N)n1 | 12,193 |
CON1CCC(NC(=O)c2csc3ccccc23)CC1 | 12,194 |
Cc1ccc(-c2c[nH]cc2C(=O)NC(CCO)C2CC2)s1 | 12,195 |
Nc1ccc(OCc2ccc(Br)cn2)c(F)c1 | 12,196 |
COC(=O)[C@@H](C)NC(=O)CCc1nc2ccccc2n(C)c1=O | 12,197 |
CCn1c2ccccc2n2c(SCC(N)=O)nnc12 | 12,198 |
CCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(C(=O)O)cc32)cc1OCC | 12,199 |
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