smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)c3ccc(CC(N)=O)s3)n2n1 | 6,300 |
COc1ccc(OC)c2[nH]c(C(=O)NCC(=O)Nc3ccc4c(c3)OCCO4)cc12 | 6,301 |
CN(C(=O)C1CNCCN1C)c1cccnc1 | 6,302 |
CCOc1ccccc1Nc1nc(C)cc(N2CCN(c3ccccc3)CC2)n1 | 6,303 |
CN(CCc1ccncc1)S(=O)(=O)c1ccc2c(c1)CCCS2 | 6,304 |
CC1CCCCN1S(=O)(=O)NCC1(N)CCC1 | 6,305 |
Cc1cc(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)sc1C | 6,306 |
O=S(=O)(NCC1(c2ccsc2)CCOCC1)C1CC1 | 6,307 |
CC1(C)COB(c2cn3c(n2)CCCC3)OC1 | 6,308 |
CC(C)C(=O)NS(=O)(=O)c1ccc(B(O)O)cc1 | 6,309 |
COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCCC4)ncnc32)cc1 | 6,310 |
CC(C)(C)NC(=O)CN1CCC(CNC(=O)NC2CCCC3OCCC23)CC1 | 6,311 |
Nc1c(F)cc(C(=O)NCCC(F)(F)F)cc1F | 6,312 |
CC12CCC(=O)N1C(C(=O)NC1CCOc3c(Cl)cccc31)CS2 | 6,313 |
CC(C)CCC(CNC1CC1)c1ccc(Br)cc1 | 6,314 |
O=C(CCc1ccc2c(c1)OCO2)NCC(=O)NC1CC1 | 6,315 |
CN(C(=S)Nc1ccc(SC#N)cc1)c1ccc(O)cc1 | 6,316 |
CCc1nc(-c2cscn2)nc(Cl)c1C | 6,317 |
CC(CN)c1cnccc1C(F)(F)F | 6,318 |
CN(c1ccccc1NC(=O)Cc1cccnc1)C1CCCC1 | 6,319 |
O=C(O)C(F)(F)C(F)C1CCOCC1 | 6,320 |
N#CCc1ccc(CO)c(OC(F)F)c1C(F)F | 6,321 |
CC(CC(F)F)CS(=O)(=O)N1CCc2c(F)cccc21 | 6,322 |
COC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCC(C)(C)C)C(=O)O | 6,323 |
Cc1csc(CCNC(=O)C2CCC(Cl)CC2)n1 | 6,324 |
NC[C@@H]1C[C@H]1c1ccc([N+](=O)[O-])cc1Br | 6,325 |
COc1cccc(C2=C(O)C(=O)N(c3ccc(F)c(F)c3F)C2c2cc(OC)c(OC)cc2OC)c1 | 6,326 |
CC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)Cc1sc(C)nc1C)C2 | 6,327 |
Cc1ccc(S(=O)(=O)NC(C)CN2CCOCC2)cc1F | 6,328 |
COCC(C)N1CCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1 | 6,329 |
CCN(CC)C(=O)c1cccc(C(=O)Nc2cc(C)ccc2C)c1 | 6,330 |
COc1ccc(CNC(=O)c2sc3nnc(C(C)C)n3c2C)cc1 | 6,331 |
CC(O)CCN(C)C(=O)C1CCCNC1 | 6,332 |
COc1ccc(OC)c(-c2cc(C(=O)NCc3ccccc3)nn2C)c1 | 6,333 |
Cc1ccccc1NC(=O)C1CCCN1C(=O)c1cccs1 | 6,334 |
Cc1ccc(-c2nc(C)c(C(=O)N3C(C)C(=O)NC(C)C3C)s2)o1 | 6,335 |
OCc1nnc(-c2ccc(Br)o2)o1 | 6,336 |
CCc1cc(C)nc(NCc2cccc(Cl)c2O)n1 | 6,337 |
CCN1CCC(N(C)C(=O)C2(CN)CCC2)CC1 | 6,338 |
CC1CC(=C2CNC2)CC(C)C1 | 6,339 |
Clc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 | 6,340 |
CC(C)c1ccc(CN(C)CC(=O)NC2(C#N)CCCCCC2)cc1 | 6,341 |
O=C(NC1CC2CCC(C1)N2)c1ccccc1[N+](=O)[O-] | 6,342 |
C=CCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)cc1OC | 6,343 |
O=C(Nc1ccc[n+]([O-])c1)N1CCC(Cc2ccc(F)cc2)C1 | 6,344 |
CC(C)(C)CCNc1ncnc2c1CCCCC2 | 6,345 |
N#CCC(=O)Nc1ccc(OCc2ccccc2Cl)cc1 | 6,346 |
Cc1ccc(CC(=O)Nc2ncccc2N)cc1 | 6,347 |
Cc1ccc(C(CNC(=O)Nc2nnc(-c3ccccn3)s2)N2CCOCC2)o1 | 6,348 |
CC(NC(=O)C1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21)c1ccccc1 | 6,349 |
CCOc1ccc(-c2nc(Cc3noc(-c4ccccn4)n3)c(C)o2)cc1 | 6,350 |
CCOC(=O)Nc1ccc(NC(=O)NCCc2cccs2)cc1 | 6,351 |
C[C@@H]1OCC[C@@H]1NC(=O)c1cncc(S(C)(=O)=O)n1 | 6,352 |
CC(NCC(=O)N(C)c1ccccc1)c1cccc(N2CCCC2)c1 | 6,353 |
C[C@H]1CNCCN1CCOc1ccc(S(N)(=O)=O)cc1 | 6,354 |
N#CCc1ccc2cccc(CCl)c2c1 | 6,355 |
CCC(C)N(CC(=O)Nc1cc(OC)c(OC)c(OC)c1)C(C)=O | 6,356 |
CCOC(=O)C(N)C(=O)NCc1c[nH]nc1C | 6,357 |
CCOc1ccc(S(=O)(=O)N2CC(N(CCc3noc(C)n3)S(C)(=O)=O)C2)cc1 | 6,358 |
Cc1[nH]c2ccc(C(=O)N(C)Cc3ccc(Br)s3)cc2c1C | 6,359 |
O=C(O)c1ccccc1CN1CC[C@H](O)C[C@@H]1C(=O)O | 6,360 |
CCOC(=O)c1cnc(CC)nc1N1CCCC(n2ccnn2)C1 | 6,361 |
O=C(NCCCn1ccnc1)NC(c1cccs1)C1CCCC1 | 6,362 |
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C1CCCCN1 | 6,363 |
NCc1cnc(OCCOc2ccccc2)cn1 | 6,364 |
Cc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccc(C)cc2C)cc1 | 6,365 |
CCNCC1CCN(C(=O)c2cscc2C)CC1 | 6,366 |
Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1Cl | 6,367 |
BrCCc1n[nH]c2c1CCC2 | 6,368 |
CC1CN(CCn2cncn2)CC(C)S1=O | 6,369 |
CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(OCc3cccc(F)c3)cc2)cc1 | 6,370 |
CC(NCC1OCCO1)c1ncc(-c2ccccc2)o1 | 6,371 |
N=C1C(C(=O)Nc2ccc(Cl)cc2)=C(Nc2ccccc2)SC1C(=O)NCCc1ccccc1 | 6,372 |
COc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)COc3ccccc3)nc12 | 6,373 |
O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1c(F)cccc1F | 6,374 |
CC1(CO)CCN(c2nc(Cl)cs2)C1 | 6,375 |
CC(NC(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl | 6,376 |
Cc1nonc1COC1CCNC1 | 6,377 |
CCCn1nccc1C(C)(O)c1cccc(Cl)c1 | 6,378 |
OC1(c2ccncc2C(F)(F)F)CC1 | 6,379 |
O=C(Nc1ccc(Br)c(Cl)c1)N1CCCC(n2ccnn2)C1 | 6,380 |
O=C(N/N=C/c1ccc(O)c(O)c1)c1cccc([N+](=O)[O-])c1 | 6,381 |
Cc1cc(C(N)=O)ccc1I | 6,382 |
Cc1ccc(OC(C)C(=O)N2CCN(c3cc(=O)n4nc(-c5ccc(C)cc5)sc4n3)CC2)cc1 | 6,383 |
O=C(O)c1ccccc1C1CCN(C(=O)c2ccccc2-c2nc[nH]n2)C1 | 6,384 |
CC(=O)Nc1ccc(C)c(C(=O)N2CC3CCCCN3c3ccccc32)c1 | 6,385 |
COCCNC(=O)CSc1cccc(C(C)=O)c1 | 6,386 |
COc1ccc(CCCOC(=O)NCc2cccc(Br)c2)cc1 | 6,387 |
COC(=O)CSc1ncc(-c2ccc(F)cc2)c(C2CCCN(C(=O)c3csnn3)C2)n1 | 6,388 |
O=C1COc2ccc(C(=O)NCCc3ccccc3)cc2N1 | 6,389 |
CN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(c3ccccc3Cl)C2=O)CC1 | 6,390 |
CN1C(=O)COc2ccc(C(=O)NCc3cccn4nccc34)cc21 | 6,391 |
COc1c(C(F)F)ccc(S(N)(=O)=O)c1[N+](=O)[O-] | 6,392 |
CCC(Br)(C(=O)c1ccc(Br)cc1)S(=O)(=O)CC | 6,393 |
CCOC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)Nc3nnc(SCc4ccc(C(=O)OC)cc4)s3)c(Cl)cc2Cl)CC1 | 6,394 |
CC[C@@H](O)CNn1cccc1 | 6,395 |
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Br)cc1F)S(C)(=O)=O | 6,396 |
CCC(C)[C@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O | 6,397 |
CSC(C(=O)NN)C(C)(C)C | 6,398 |
Cn1nnc(Br)c1C(=O)N1CC(CCl)C1 | 6,399 |
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