smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCOC(=O)c1cc(CC)c(F)cc1O | 2,300 |
COc1ccc(N2C(=O)NC(=O)/C(=C(/C)NCCCO)C2=O)cc1 | 2,301 |
COc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1OC | 2,302 |
Cn1cnc(S(=O)(=O)NCC(=O)N2CCCc3ccccc32)c1 | 2,303 |
COC(=O)N1CCC(CNc2cnc3ccccc3n2)CC1 | 2,304 |
CCc1ccccc1CC(=O)N1CCC(C(F)C(N)=O)CC1 | 2,305 |
Cc1noc(C)c1CC(=O)NCc1cc(C2CC2)ncn1 | 2,306 |
O=C(Cc1cn2ccccc2n1)NC(CO)CO | 2,307 |
Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CCCC2)c1 | 2,308 |
Cc1nnc(SCc2ccc(F)cc2)n1/N=C\c1cccc(C(F)(F)F)c1 | 2,309 |
Cc1csc(CCNCC2CCCCC2)n1 | 2,310 |
Cc1nc(CNC(C)CCc2ccccc2)cs1 | 2,311 |
OC(CCc1ccco1)Cc1ccc(Cl)cc1 | 2,312 |
CC(C)c1ccc(CCN(C)CC2CCOCC2)cc1 | 2,313 |
CCCCCCCN[C@H]1CCCC[C@@H]1O | 2,314 |
COC(=O)N1CC(F)CC1CO | 2,315 |
NC(=O)COc1ccc(S(=O)(=O)N2CCCC(OCc3ccccn3)C2)cc1 | 2,316 |
Cc1nc(S(=O)(=O)N2CCCN(C)c3ccc(F)cc32)cn1C | 2,317 |
CCn1nc(C)c(C(=O)N2CCc3nc4c(C)csc4c(=O)n3CC2)c1C | 2,318 |
CS(=O)(=O)Nc1ccc(NC(=O)NCCCc2ccccc2)cc1 | 2,319 |
Cc1ccc(C)c(S(=O)(=O)N2CCC(C)(C(=O)O)C2)c1 | 2,320 |
CCCNCCCC1CCc2cccnc21 | 2,321 |
CCOC(=O)C(C)Sc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC | 2,322 |
Cc1oc(-c2ccccc2)c(C(=O)N2CCC(C)(O)CC2)c1C | 2,323 |
CC(C)Cc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1 | 2,324 |
N#Cc1ccc(NCC2CCN(CC(=O)N3CCOCC3)C2)nc1 | 2,325 |
CC(Cc1ccncc1)NC(=O)NC1(CC(=O)OC(C)(C)C)CCC1 | 2,326 |
CC1CCN(C(=O)NC(Cc2ccccn2)c2ccccc2)CCS1 | 2,327 |
Cc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)c1ccco1 | 2,328 |
CC(c1ccccn1)N1CCOC(CN(C)CC(N)=O)C1 | 2,329 |
CCN(CCc1ccccn1)C(=O)c1cn(CC)nn1 | 2,330 |
COc1cc(-c2noc(-c3ccccc3F)n2)ccc1OCc1cccc(C)c1 | 2,331 |
CC(C)NCCCCc1ccc(O)cc1 | 2,332 |
Cc1nc(C2(C(C)(C)N)CC2)oc1C | 2,333 |
CN(CC1CCN(CCc2cccc(F)c2)CC1)C(=O)C1C=CCN1 | 2,334 |
CCN(C(=O)CSCC#N)c1ccccc1 | 2,335 |
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)C(C)(C)C)scc12 | 2,336 |
CC1Oc2ccc(-c3csc(-c4ccccc4)n3)cc2N(CC(N)=O)C1=O | 2,337 |
CCC(C)Nc1nc(NCCc2ccccc2)cc(-c2ccccc2)n1 | 2,338 |
Nc1nsc(N2CCN(C(=O)NC3CC(=O)N(C4CCCCC4)C3)CC2)n1 | 2,339 |
Cc1ccncc1CNc1ccc(C)c(O)c1C | 2,340 |
CCCC(NC(C)CO)c1ccc(Cl)cc1 | 2,341 |
CNC(=O)C1(C)CCN(C(=O)NC2CC(C)CC(c3ccccc3)C2)C1 | 2,342 |
CC(=O)c1ccc(NC(=O)C2(C(=O)Nc3cc(C)cc(C)c3)CC2)cc1 | 2,343 |
Cc1cc(C(NC(=O)C2CCn3ncnc3C2)C2CC2)ccc1F | 2,344 |
C=CCNC(=O)c1csc(-c2ccc(OCc3ccc(F)cc3F)cc2F)n1 | 2,345 |
COc1cc([N+](=O)[O-])ccc1C1(C#N)CC1 | 2,346 |
Cn1nnc2cc(NC(=O)CC3CC(O)C3(C)C)ccc21 | 2,347 |
CC(SCc1ccc(Cl)o1)C(=O)NN | 2,348 |
CS(=O)(=O)N1CCCC(NC(=O)NC2CCOC3(CCSC3)C2)C1 | 2,349 |
Cc1nc(N)[nH]c(=O)c1C(C)C(=O)O | 2,350 |
O=C(CC1C=CCC1)NCc1cccc(F)c1 | 2,351 |
C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1cc(F)ccc1C | 2,352 |
CC1CCCN(c2ccnc(C(=N)N)c2)C1 | 2,353 |
Cc1cc(OC(C)C)nc(NCCCCN)n1 | 2,354 |
N#Cc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1 | 2,355 |
CCOc1cc(OC)c(CC(=O)OC)cc1Br | 2,356 |
CCC1(CNC(=O)N[C@@H]2CCCOC2)CCCCC1 | 2,357 |
NCCC1(c2cc(F)ccc2C(F)(F)F)CC1 | 2,358 |
O=S(=O)(NCCNC1CC1)c1cccs1 | 2,359 |
Cc1cc(C)cc(C(O)CNC(=O)C2(c3ccccn3)CC2)c1 | 2,360 |
COC(=O)c1sccc1S(=O)(=O)Oc1cc(Cl)ccc1-c1nc2ncccc2o1 | 2,361 |
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(-c3ccco3)cc(C(F)(F)F)c12 | 2,362 |
COc1ccccc1CN1CC(C(=O)N2CCN(C3CCCCC3)CC2)CCC1=O | 2,363 |
CCOc1cc([N+](=O)[O-])cc(C(=O)O)c1I | 2,364 |
CCCC(N)C(=O)NCC1(c2cccc(OC)c2)CCCC1 | 2,365 |
CC(C)N(CC1COC(=O)N1)C(=O)OC(C)(C)C | 2,366 |
C[C@H]1NC[C@@H]1CS(C)(=O)=O | 2,367 |
CP1(=O)CCC(=O)O1 | 2,368 |
Cc1cc(F)cc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)C2)c1 | 2,369 |
CC(NC1CC(C)(C)OC1(C)C)c1cc(C(F)(F)F)n[nH]1 | 2,370 |
CC(Nc1ccnc2ccsc12)c1ccc(S(C)(=O)=O)cc1 | 2,371 |
CCOCC1(C(=O)NCC(CC)(CC)C(=O)O)CC1 | 2,372 |
Cc1nc2ccnn2c(C)c1C(=O)N1CCCc2n[nH]cc21 | 2,373 |
CCCN1CCN(C(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)CC1 | 2,374 |
COC(=O)CC(c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1ccnc2ccccc12 | 2,375 |
O=C(Nc1ccc(F)c(F)c1F)c1ccc(NCCC2=CCCCC2)cn1 | 2,376 |
O=C(CN1CCN(Cc2ccccc2)C(=O)C1=O)NCc1ccc(Cl)cc1 | 2,377 |
CC(C)Cn1nccc1NS(=O)(=O)c1cnn(C2CCOC2)c1 | 2,378 |
O=C(Nc1cccc(Oc2ncccn2)c1)c1ccoc1 | 2,379 |
O=C(C1COCCO1)N1CCCC(c2ncon2)C1 | 2,380 |
COCc1cc(C)nc(OCC(=O)N/N=C/c2ccco2)c1C#N | 2,381 |
CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1 | 2,382 |
CCc1noc(C)c1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1 | 2,383 |
CCCOc1ccccc1N1C(=O)C(O)=C(c2ccc(OC)cc2)C1c1sccc1C | 2,384 |
CSC1=C(C#N)C(c2cccs2)C2=C(CCCC2=O)N1 | 2,385 |
CCC(N)C(c1cccc(Br)c1)N(C)C(C)C | 2,386 |
O=C(N1CCCC1c1cccc(Br)c1)C(F)(F)F | 2,387 |
CC(=O)c1ccc(NC(=O)C(C)N2C(=O)C3C(C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1 | 2,388 |
CNc1cn2ccnc2c(NC(C)(C)C(C)O)n1 | 2,389 |
OC1(C2CC2)CN(c2cncc(Br)c2)C1 | 2,390 |
COc1cccc(C(C)N2CCN(C(=O)c3cn([C@@H]4CC[C@H]4O)nn3)CC2)c1 | 2,391 |
CCc1cc(C(=O)OC)c(NC(=O)OCC2c3ccccc3-c3ccccc32)s1 | 2,392 |
CSCCN(C)S(=O)(=O)c1nnc(N)s1 | 2,393 |
CCn1cc(C2CS(=O)(=O)CCN2C(=O)Cn2nc(C)cc2C)cn1 | 2,394 |
CC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)CC1 | 2,395 |
COC(=O)c1ccnc(O)c1Cl | 2,396 |
Cc1nn[nH]c1NC(=O)C1(C(F)(F)F)CCCC1 | 2,397 |
Cc1ccc(C2(C(=O)N3C[C@@H](C(=O)O)[C@H](c4cccc(F)c4)C3)CC2)cc1 | 2,398 |
CCn1nc(C(=O)Nc2cccc(C3CCCC(=O)N3)c2)cc1C | 2,399 |
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