smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1nnnn1-c1cccc(NC(=O)C2(F)CCCCC2)c1 | 11,200 |
O=C(NCC1CC1)C1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CCC2)C1 | 11,201 |
CC(N)C=CCCC1CCCN(C(=O)OC(C)(C)C)C1 | 11,202 |
O=C(Nc1ccc(F)cc1F)N1CCCCC1c1ccc(C(F)(F)F)cc1 | 11,203 |
O=C(c1csc(Br)c1)N1CCCCO1 | 11,204 |
CN1CCCC1CC(C)(C)C#N | 11,205 |
O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1 | 11,206 |
COc1ccc(OC(C)=O)c(C2=NN(C(C)=O)C(CN(C(C)=O)c3ccc(Br)cc3)O2)c1 | 11,207 |
O=C(NCc1nc(C(F)(F)F)no1)N1CCC(c2cccnc2)C1 | 11,208 |
Cc1c(C(=O)NCC(C(=O)O)C(C)C)cnn1C | 11,209 |
CN1CCC[C@H]1C(=O)NCc1nnc(S)n1C1CC1 | 11,210 |
Cc1ccccc1O[C@@H]1CCC[C@H](NCCCN(C)C)[C@H]1O | 11,211 |
O=C(CCc1ccccc1)NNC(=O)c1ccc(F)cc1 | 11,212 |
COc1ccc(OC)c(C2=C(O)C(=O)N(c3ccc(C(C)C)c(C)c3)C2c2cccc(F)c2)c1 | 11,213 |
Nc1cc(N2C[C@H]3CN(Cc4ccccc4)CC[C@H]3C2)ncn1 | 11,214 |
Cc1ccc(CC(=O)N2CCOC(CC(=O)O)C2)cc1 | 11,215 |
O=C(CCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F)NNC(=O)c1ccccc1Cl | 11,216 |
Cc1ccc(-c2noc(CCC(=O)NN3CCCCC3)n2)cc1F | 11,217 |
CNC(=O)C1(c2ccccc2F)CCCC1 | 11,218 |
CCC1CCC(NC(=O)C=C(C)C)C1C | 11,219 |
O=C(c1cccc[n+]1[O-])N1CCC(Oc2ccccc2)CC1 | 11,220 |
Cc1cccc2nc(C(=O)O)c(/N=N\c3ccc(Cl)cc3)n12 | 11,221 |
CCOc1ccc(C(=O)OC)c(C(F)F)c1O | 11,222 |
O=C(c1ccc(N2CCc3ccccc32)nc1)N1CCCc2ccccc21 | 11,223 |
C/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\[N-]C(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)([O-])OC1C(O)[C@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O | 11,224 |
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(C(=O)O)CC3)c(=O)oc2c1 | 11,225 |
CC#CCOc1ccc(C(C)=O)cc1Cl | 11,226 |
COC1C(C)C(NC(=O)c2oc(C)cc2C)C1(C)C | 11,227 |
CC(=O)NCCCSCC1CCCC1 | 11,228 |
O=[N+]([O-])c1c(B(O)O)ccc(Br)c1F | 11,229 |
COc1cccc(CNC(=O)c2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)no2)c1 | 11,230 |
COC(=O)c1ccc(C2C3C(=O)N(c4ccc(OC)cc4)C(=O)C3ON2c2ccccc2)cc1 | 11,231 |
COc1ccc(N2C(=O)CCC2(C#N)c2ccccc2OCc2ccccc2)cc1 | 11,232 |
Cc1ccc(B(O)OCC(C)(C)CO)cc1 | 11,233 |
Cc1ccc(C(CC(=O)O)NC(=O)c2cccc(CN3CCCC3=O)c2)cc1 | 11,234 |
CCN1CCN(C(=O)NCCOc2cc(C)ccc2C)CC1=O | 11,235 |
N#Cc1ccc(C(F)F)c(OC(F)F)c1CBr | 11,236 |
Cc1ccc(C=O)c(C(O)C(=O)O)c1OC(F)(F)F | 11,237 |
CCOC(=O)CSc1nnc(NC(=O)c2cccc(OC)c2)s1 | 11,238 |
CC(C)(C)C1CCC(CNCCNC(N)=O)CC1 | 11,239 |
CCOC(=O)N1CCC(NC(=O)c2ccnc(NC3CCCCCC3)c2)CC1 | 11,240 |
Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C(C)C)c1 | 11,241 |
[N-]=[N+]=NCc1ccccc1OC(F)(F)F | 11,242 |
CCCC(N)C(=O)Nc1cccc(C(=O)N2CCSCC2)c1C | 11,243 |
Cc1cc(NC(=O)C2CCCN2C(=O)Nc2cccc(Cl)c2)ccc1-n1cnnn1 | 11,244 |
CC(OC(=O)c1cc(-c2ccccc2)nc2c(Br)cc(Br)cc12)C(N)=O | 11,245 |
CC1(C)[C@H](C(=O)O)[C@H]1c1csnn1 | 11,246 |
CC(C)(C)N1CC(C(=O)NC2CCN(S(=O)(=O)c3cccs3)CC2)CC1=O | 11,247 |
Cc1cccc(CNc2ccnc(NCc3ccccc3)n2)c1 | 11,248 |
O=C(CCc1ccsc1)N1CCc2c(nc[nH]c2=O)C1 | 11,249 |
COC(=O)Cc1cc(C(F)F)c(C#N)cc1[N+](=O)[O-] | 11,250 |
CC(c1ncc(C(C)(C)C)o1)N1CCN(C2CS(=O)(=O)CC2O)CC1 | 11,251 |
CCn1cncc1CNc1cc(C)cc(Br)c1 | 11,252 |
COc1ccccc1-n1cc(CN2CCN(C)C(CCO)C2)cn1 | 11,253 |
CCN(CC)C(=O)CCNC(=O)NC(c1ccc2c(c1)OCCO2)C1CC1 | 11,254 |
CCOC(=O)c1[nH]c(NC(=O)c2cccc3c2CCOC3)nc1Cl | 11,255 |
NCC1(O)C2C3CC4C5C3CC2C5C41 | 11,256 |
CCC(C)NC(=O)CNC(=O)CC(c1ccccc1)c1ccccc1 | 11,257 |
CSCCCC(=O)Nc1ccc(F)cc1F | 11,258 |
O=C(NCCn1ccc2c(Cl)cccc21)c1cc(F)ccc1-n1cnnn1 | 11,259 |
CCC1(O)CN(Cc2ccnc(Cl)c2)C1 | 11,260 |
Cc1scc(C(=O)NCCC#N)c1C | 11,261 |
CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1 | 11,262 |
CC1CC(C(=O)O)CN(Cc2cccc(NC(=O)c3ccccc3Cl)c2)C1 | 11,263 |
CCOc1ccc(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)N2N=C(c3cccs3)CC2c2ccc(C)cc2)cc1 | 11,264 |
CCOc1cccc(C2C(c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(CC(=O)OC)cc2)c1 | 11,265 |
CCOc1ccccc1C(=O)N1C[C@@H]2CCCC[C@]2(C(=O)O)C1 | 11,266 |
CC(Cl)C(=O)NC(C)c1ccncc1 | 11,267 |
CC1(C)CCC(CC2CCNCC2)N(C(=O)OC(C)(C)C)C1 | 11,268 |
CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC)c2ccccc12 | 11,269 |
COCC(=O)N1CCC(c2cc(-c3cccc(C(=O)O)c3)nc(C)n2)C1 | 11,270 |
C=CCN1CCCN(S(=O)(=O)c2ccc(C)nc2Cl)CC1 | 11,271 |
Cc1nc2cc(C(=O)Nc3nc4c(s3)CCCCC4)ccc2o1 | 11,272 |
CCN(C(=O)c1cncc(C(=O)NCc2ccncc2)c1)c1cccc(C)c1 | 11,273 |
CCc1cccc(C)c1NC(=O)CN(C)C(C)c1nc2ccccc2s1 | 11,274 |
COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(F)c(Cl)c3)cs2)c1 | 11,275 |
COc1ccccc1C(=O)Nc1ccccc1N(C(C)=O)C1CC1 | 11,276 |
COc1ccc(CCC(=O)NC2(C(F)(F)F)C(=O)N(CCc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 | 11,277 |
CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)sc2c1CCC(C)C2 | 11,278 |
COCCCNc1nc(C)cc(NCCc2ccccc2F)n1 | 11,279 |
CC(C)(O)CCc1cccc(C(=O)NCC(O)c2ccccn2)c1 | 11,280 |
Cc1cccc(C(=O)N2CC(C)C(N)C2)c1NC(=O)c1ccncc1 | 11,281 |
FC(F)c1coc(NCc2nc(C3CC3)n[nH]2)n1 | 11,282 |
O=C(O)COCc1nc2c(F)cccc2[nH]1 | 11,283 |
COc1cc(N)c(NC(C)CO)cc1OC | 11,284 |
Cc1ccc2[nH]c(SCc3cn4cccc(C)c4n3)nc2c1 | 11,285 |
COc1ccc(Nc2nc(COC(=O)CCC(=O)c3ccc(C)cc3)cs2)cc1 | 11,286 |
Nc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1 | 11,287 |
Cc1cc(C)c(Br)c(C(=O)NCCOCC(N)=O)c1 | 11,288 |
Cc1cccc(C)c1NC(=O)CN(CCC(=O)NC(C)(C)C)C1CC1 | 11,289 |
CC(CN1CCCC(=O)c2ccccc21)C(N)=O | 11,290 |
COc1ccc(C)cc1Nc1cnnc(Nc2ccc(N3CCCC3)cc2)n1 | 11,291 |
CS(=O)(=O)N1CCCc2cc(-c3csc(C4CCCOC4)n3)ccc21 | 11,292 |
N=C(N)c1ccncn1 | 11,293 |
Cc1ncccc1OC1(C(=O)O)CCN(C(=O)C2CC=CCC2)CC1 | 11,294 |
CCn1c([C@H](C)O)nnc1N1CCCC1c1cccc(Cl)c1 | 11,295 |
CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O | 11,296 |
CCOCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(O)c2)cc1 | 11,297 |
CCN(C)Cc1cccc(CNC(=O)c2cc3ncccn3n2)c1 | 11,298 |
COc1cc(C(c2sc3nc(C)nn3c2O)N2CCCC(C)C2)cc(OC)c1OC | 11,299 |
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