smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1cc(C)cc(CC(O)CCCS(C)(=O)=O)c1 | 8,300 |
CCC(N)c1nc(-c2ccc(F)cn2)c(C)s1 | 8,301 |
CCOC1CCN(c2nnc([C@H](N)Cc3ccccc3)o2)CC1 | 8,302 |
Cc1cccc(/C=C/C2=Nc3ccccc3C(=O)C2c2ccccc2Cl)c1 | 8,303 |
Cc1ccc(O)c(NC(=O)Oc2ccc(Cl)c(C)c2)c1 | 8,304 |
COc1ccc(Cn2cc(Cl)cn2)cc1Br | 8,305 |
FC(F)(F)CC(CBr)c1ccccc1 | 8,306 |
N#Cc1ccc(Nc2cncc(C(=O)Nc3ccccc3Br)c2)cc1 | 8,307 |
CCN1CCN(C(=O)c2cc(Nc3cc(OC)ccc3OC)nc(C)n2)CC1 | 8,308 |
CN(C)CCN(C(=O)c1ccco1)c1nc2c(Cl)cccc2s1 | 8,309 |
CC(CNc1ccccc1S(N)(=O)=O)CC(F)F | 8,310 |
Cc1ncoc1C(=O)N1CCOc2ccc(NC(=O)C3CC3)cc2C1 | 8,311 |
CNCCNc1nc(C(C)(C)C)ns1 | 8,312 |
c1cnnc(N2CCC(NC3CCCC34CCCCC4)CC2)c1 | 8,313 |
CC(C)(C)C(=O)COc1ccc(F)c(Br)c1 | 8,314 |
O=C(NCc1cnon1)c1ccc(OC2CCC2)cc1 | 8,315 |
CN(C1CCCCC1)S(=O)(=O)NCCC1CCNC1 | 8,316 |
CCc1ccc(C2C(C(=O)c3cc(C)ccc3OC)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1 | 8,317 |
CSCCN(C)C(=O)CC1(CC(=O)O)CCCC1 | 8,318 |
CS(=O)(=O)N1CCCC(NC2CCC3(CC2)CC3)C1 | 8,319 |
CC1CCC(C=O)(C(C)CO)C1 | 8,320 |
Cc1ccc2cccc(S(=O)(=O)NC3CCC(C)C3)c2n1 | 8,321 |
Cc1nc(NC(=O)C2CCCCC2(C)N)sc1C | 8,322 |
CCc1nc(CN2CCC3(CC2)N=C(N(C)C)NC3=O)no1 | 8,323 |
COc1ccc(CCNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)cc1OC | 8,324 |
Cc1cc(Nc2c(C)cccc2C)nc(NCc2ccco2)n1 | 8,325 |
CCCCOCCNC1CCCC(C)(C)C1 | 8,326 |
C#Cc1cccc(NCc2ccc(Cl)c(Br)c2)c1 | 8,327 |
CCn1ccnc(NC2(C)CCCC2)c1=O | 8,328 |
CSc1c(Cl)ccc(I)c1C | 8,329 |
Nc1ncccc1CN1C[C@@H]2c3ccccc3OC[C@]2(CO)C1 | 8,330 |
CC(=O)c1cccc(N2C(=O)C(Nc3ccc(F)c(F)c3F)=C(SCc3ccco3)C2=O)c1 | 8,331 |
Cc1cccc(N2C(=O)CCCC2=O)c1Br | 8,332 |
COc1ccc(C(C)C)cc1CN1CCC(O)(c2ccnn2C)CC1 | 8,333 |
Cc1ccc(-n2nnnc2SCC(=O)O)cc1C | 8,334 |
CCc1nc[nH]c1C(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1 | 8,335 |
CCn1c(C(=O)N2[C@H](CO)C[C@@H]3CCCC[C@@H]32)cc2ccccc21 | 8,336 |
CCC(=O)N1CCN(Cc2ccc(OCC(C)C)c(OC)c2)CC1 | 8,337 |
Cc1ncccc1C(=O)N(CCO)C1CC1 | 8,338 |
CCN(Cc1cccc(C)n1)C(=O)C(C)N | 8,339 |
CCN1CCOCC1C(=O)Nc1ccccc1N1CC2CCC1C2 | 8,340 |
O=C(Nc1ccc2cn[nH]c2c1)C1CC(=O)N(c2ccc(F)cc2)C1 | 8,341 |
CCc1ccccc1OC(=O)NCc1ccc(Br)cc1 | 8,342 |
CN(C(=O)c1ccccc1)/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1 | 8,343 |
CC1(O)CCCN(c2cccc([N+](=O)[O-])c2)C1 | 8,344 |
COc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC(F)F | 8,345 |
C(=N/c1ccccc1-c1ccccc1/N=C/c1c[nH]c2ccccc12)\c1c[nH]c2ccccc12 | 8,346 |
COCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccco1 | 8,347 |
CC1CSCCN1C(=O)C1(CF)CCC1 | 8,348 |
Cc1cc(O)n2ncc(C(=O)N3CCCC(C)(O)CC3)c2n1 | 8,349 |
CNS(=O)(=O)c1csc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1 | 8,350 |
CC(C)Oc1cc(NC2CCCC2)ccc1N | 8,351 |
Cc1ccc(I)c(OC(F)F)c1I | 8,352 |
Cn1ccnc1-c1ccccc1C(=O)N1CCN(Cc2cccs2)CC1 | 8,353 |
COCC(=O)NC[C@H]1CC[C@H](c2cc(C(=O)NC(C)C)c3ccccc3n2)CC1 | 8,354 |
CCN(Cc1ccncc1)C(=S)NCCN(C)C | 8,355 |
Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CC(O)CC3C)c12 | 8,356 |
FC1(F)CCN(c2ccc(C(F)(F)F)c(Br)c2)CC1 | 8,357 |
CCc1ccc(C=O)c(C(F)(F)F)c1C(N)=O | 8,358 |
CC(C)(C)C(NC(=O)C1CC2CCC1O2)C(F)(F)F | 8,359 |
CCCS(=O)CC(=O)Nc1ccc(CN)cc1 | 8,360 |
O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccccc1OC1CCCC1 | 8,361 |
COc1ccccc1N1CCN(C(=O)c2cnn(-c3ccc(C)cc3C)c2C2CCNCC2)CC1 | 8,362 |
Cc1ccc(N(C)CCCNC(C)(C)C)cc1 | 8,363 |
CCS(=O)(=O)NCCS(=O)(=O)N1CC[C@@H](O)[C@H](C2CCCC2)C1 | 8,364 |
Cc1cc(-c2nc(C)c(F)c(=O)[nH]2)cc(C)c1Br | 8,365 |
Cc1cc(F)cc(C(O)CNCC(C)C)c1 | 8,366 |
CN(Cc1noc2c1CCCC2)C(=O)C1CCN(C(=O)C2CCCC2)CC1 | 8,367 |
CCN(c1ccc(Br)cn1)C1CCCNC1 | 8,368 |
COc1ccc(CCNC(=S)NNC(=O)Cc2cccs2)cc1OC | 8,369 |
CC(C)Oc1cccc(C(O)CNC(=O)c2[nH]cnc2C(C)(C)C)c1 | 8,370 |
Cc1ccnc(CC(C)N(C)C(=O)c2ccn(C(F)F)n2)c1 | 8,371 |
Cc1cc(O)c(C(C)C)cc1NC(=O)CCn1cccn1 | 8,372 |
Sc1ncc(Cl)cc1Br | 8,373 |
CCOC(=O)c1ncc(C(C)=O)cc1C(=O)OC | 8,374 |
O=C(Nc1ccc(Nc2ccc3c(c2)OCCO3)nc1)c1cccs1 | 8,375 |
Cc1cc(NCc2ccc(C#N)cc2F)ncc1Br | 8,376 |
Cc1ccc(C(CC(=O)N2CCN(c3ccccn3)CC2)N2Cc3ccccc3C2=O)cc1 | 8,377 |
COC(=O)CSc1cc(N)ncn1 | 8,378 |
COc1cc(C)c(C(=O)C2=C(O)C(=O)N(c3cc(F)ccc3F)C2c2ccc(O)cc2)cc1C(C)C | 8,379 |
CCc1ccc(C(=O)N(CCN(C)C)Cc2nc[nH]c2C)s1 | 8,380 |
NC(=O)COc1ccc(CN2CCN(c3ccncc3)CC2)cc1Cl | 8,381 |
O=C(c1ccnc(Nc2ccc(Cl)cc2Cl)c1)N1CCCCC1 | 8,382 |
CCNC(=O)N1CCCC(c2cccc(C(=O)NCc3ccc(OC)cc3)c2)C1 | 8,383 |
COc1ccc(NC(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1Cl | 8,384 |
Cc1cc(C)c(CN2CCN(c3ccncc3)CC2)cc1C | 8,385 |
CCCC=CC1(CN)CCC1 | 8,386 |
CC(C)N(C)c1ccccc1NC(=O)CCC1CCC(C2OCCO2)O1 | 8,387 |
O=C(NCC1(O)CCOCC1)c1ccc(Cl)cn1 | 8,388 |
CCCCC(N)CCCC1CCCO1 | 8,389 |
CC(CN(C)C)NC(C)C(=O)NCc1ccco1 | 8,390 |
COc1cc(NC(=O)COC(=O)c2ccc(C)nc2)cc(OC)c1OC | 8,391 |
N#Cc1ccc(NC(=O)COC(=O)C=Cc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 | 8,392 |
COc1cc(C#N)ccc1C(=N)NO | 8,393 |
C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3NC2c2c3ccccc3cc3ccccc23)cc1 | 8,394 |
NC[C@@H]1CNC[C@H]1c1ccccc1 | 8,395 |
CCN(C)c1ccc(N)c2cnccc12 | 8,396 |
CCN(CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1)Cc1ccccn1 | 8,397 |
Cn1c(-c2c[nH]c(C3CC3)n2)nnc1N1CC2C3CCC(C3)C21 | 8,398 |
COc1ccc(OC)c(/C=C/C(=O)N(C(=O)CCN2C(=O)c3ccccc3C2=O)C2CCNCC2)c1 | 8,399 |
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