smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCc1nsc(N2CCN(CCCC(=O)O)CC2)n1 | 3,300 |
CCOCCOC(=O)CS(=O)C(C)C(=O)Nc1ccccc1 | 3,301 |
CC1CC(Nc2nc(Br)ccc2C#N)CS1 | 3,302 |
Clc1nccc(N2CCC(C3CC3)C2)n1 | 3,303 |
CC(CN)N(C)C(=O)c1ccc(N2CCNC2=O)cc1 | 3,304 |
COC(=O)c1sc(NC(=O)CS(=O)CC(=O)c2ccc(F)c(C)c2)nc1C | 3,305 |
CC(O)CCN(C)C(=O)NCCc1ccccc1Br | 3,306 |
COc1ccc([C@@H](N)CC(C)C)cc1 | 3,307 |
Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 | 3,308 |
CN(CC1CCSC1)CC(F)(F)CN | 3,309 |
O=C(c1cnsn1)c1ccncc1F | 3,310 |
O=C(O)C1(C(=O)N2CCC(CO)CC2)CC1 | 3,311 |
Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCOCC1C | 3,312 |
CC(Cn1cccn1)NC(=O)N1CCN(c2nccs2)CC1 | 3,313 |
COc1ccc(C(=O)NC2CCCCCC2)cc1NC(C)=O | 3,314 |
CC(C)COC(=O)N1CCCCC1CC(=O)O | 3,315 |
SCC1(CN2CCCOCC2)CCCC1 | 3,316 |
CCc1cc(CC(=O)O)cc(C(F)(F)F)c1C#N | 3,317 |
CCNC(C)C(O)c1ccc(CC)cc1 | 3,318 |
Cc1nn(Cc2cnn(C)c2)c(N)c1Br | 3,319 |
CCC(CC(=O)CC1CC1)NC(=O)OC(C)(C)C | 3,320 |
Cc1cccc(NC(=O)CSCCCO)c1C | 3,321 |
CCS(=O)(=O)c1ccc(S(=O)(=O)NC(C)CN2CCCC(C)C2)cc1 | 3,322 |
O=C1CCCOc2ccccc2CCCCC2(CCN(C(=O)Cc3cc(Cl)c4c(c3)OCCO4)CC2)CN1 | 3,323 |
CC(C)OCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1cccc(O)c1 | 3,324 |
CCC(=O)Nc1scnc1C1CC1 | 3,325 |
O=C1CCc2cc(NC3CCOC3)ccc2N1CC1CC1 | 3,326 |
COc1ccccc1OCC(=O)N1CC(Cn2ccnn2)C1 | 3,327 |
O=C(CCn1ccc(=O)[nH]c1=O)N1CCC(Oc2cccnn2)C1 | 3,328 |
O=C1N=C(N2CCN(c3cccc(Cl)c3)CC2)S/C1=C/c1cccc([N+](=O)[O-])c1 | 3,329 |
CN(CCC(=O)O)C(=O)CCC(C)(C)CCNC(=O)OCC1c2ccccc2-c2ccccc21 | 3,330 |
O=C(CCc1cc2ccc(F)cc2[nH]c1=O)NCc1ccccc1F | 3,331 |
COc1cc(C(F)(F)F)cc(S)c1C(N)=O | 3,332 |
CC(=O)N(c1ccccc1)c1nc(C=C2N=C(c3ccc(Cl)cc3)OC2=O)cs1 | 3,333 |
O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCCn1ccnc1 | 3,334 |
CN1CCN(c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1 | 3,335 |
COCCC(C)NCc1ccn(C(C)C)n1 | 3,336 |
Nc1cc(C(F)F)c(N)nc1CBr | 3,337 |
SCCCCCOC1CCCCC1 | 3,338 |
COc1ccc(NC(=O)N2CCc3[nH]cnc3C2)cc1 | 3,339 |
CC1CC2CCC(C(=O)NC3C4CCc5ccccc5C43)CN2C1 | 3,340 |
ClCCSc1ccc2c(c1)CCC2 | 3,341 |
COCC(C)n1c(SCc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O | 3,342 |
Cc1cc(-n2cccn2)ccc1CN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1 | 3,343 |
C=CCCNc1ncc(N)cn1 | 3,344 |
O=C(C1CCC1)N1CCC(C(=O)N2CC(Oc3ccccc3F)C2)CC1 | 3,345 |
Cc1nccn1CCSc1ccc(CCl)cc1 | 3,346 |
COc1cccc2[nH]c(C(=O)N3CCNC(=O)C3Cc3cccc(-c4ccncc4)c3)cc12 | 3,347 |
O=C([C@@H]1C[C@H]1c1ccc2ccccc2c1)N1CCCC1CC(F)(F)F | 3,348 |
CCC(C)(CN)OCc1ccc(C)c(C)c1 | 3,349 |
Cc1cc(N2CCc3ccccc32)ncc1/C=N/O | 3,350 |
CNc1ncccc1C(=O)N1CCSCC1c1cnn(C)c1 | 3,351 |
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OCc2ccc(F)cc2)cc1 | 3,352 |
O=C(Nc1nnc(C2CC2)s1)C1(c2ccccc2)CCOCC1 | 3,353 |
COc1ccc(N)c(SCc2cncs2)c1 | 3,354 |
NCc1ncnn1CC1CC1 | 3,355 |
c1cc2nc(NCC3COC4(CCCCC4)O3)ccn2n1 | 3,356 |
COc1ccc(NC(=O)C(C)Sc2nnc(Nc3cccc(F)c3)s2)cc1OC | 3,357 |
CCC(CCN)CCCN1CCCOCC1 | 3,358 |
c1cc2cn[nH]c2cc1NCc1csnn1 | 3,359 |
O=C(Cc1ccc(Br)cc1)NCC1(c2ccccc2)CCC1 | 3,360 |
COc1ccc(CNC(=O)CCCc2nc3cccnc3n2Cc2ccccc2)cc1 | 3,361 |
COC(=O)C(C)CN(CCN(C)C)C(=O)CCCOc1ccc(OC)cc1 | 3,362 |
COC(=O)C(Nc1nccc(C)c1N)C(C)C | 3,363 |
CCN(CC)c1ccc(NC(=O)C2CC2C(=O)N2CCCC(C)C2)c(C)c1 | 3,364 |
CC(CCO)Sc1ccc2c(c1)NC(=O)C2=O | 3,365 |
Cc1ccc(CNCCNC(=O)N(C)C)cc1 | 3,366 |
C/C(=C/c1ccccc1)C(=O)Nc1nnc(CCCOc2ccccc2)s1 | 3,367 |
Cc1ccc(F)c(C(=O)NC2CC3CCC(C2)N3Cc2nn(C)c(=O)[nH]2)c1 | 3,368 |
O=C(Cc1coc(-c2ccccc2)n1)N1C[C@H](O)[C@H](O)CO1 | 3,369 |
Cc1ccccc1COCc1nn(C)c2c1CNCC2 | 3,370 |
O=C(CC(=O)N1CCN(c2ccccc2)CC1)Nc1ccccc1F | 3,371 |
CCOC1COCCC1Nc1ccnc2c(F)cccc12 | 3,372 |
CC(=O)c1c(C)nn(CC(=O)NCc2ccc3c(c2)OCCCO3)c1C | 3,373 |
C[C@H]1CNCCN1C(=O)C1CC(=O)Nc2cc(F)ccc21 | 3,374 |
CC(C)Sc1nnc(NC(=O)C2CCCN(S(C)(=O)=O)C2)s1 | 3,375 |
O=C(c1ccc(-n2cccn2)cc1)N1CCN(c2nc[nH]n2)CC1 | 3,376 |
CCN1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 | 3,377 |
CCC(CO)NC(=O)OCCc1ccc(Cl)cc1 | 3,378 |
SCc1nc2ccccc2[nH]1 | 3,379 |
CCOc1ccc(C(=O)Cn2c(=O)n3nc(CCn4nc(C)cc4C)nc3c3cc(OC)c(OC)cc32)cc1 | 3,380 |
CN(C(=O)CC1CCc2ccccc2C1)c1cc(CN)ccn1 | 3,381 |
COc1ccc2c(c1)C(C)CN(C(=O)c1conc1C1CC1)CC2 | 3,382 |
COc1cccc(C#N)c1NC(=O)C1C2Cc3ccccc3C21 | 3,383 |
CC(Oc1cccc(C=C2Cc3ccccc3C2=O)c1)C(=O)O | 3,384 |
CCCCC(=O)NCC(=O)NCCCN(C)C | 3,385 |
CCOc1ccc(C2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2Cc2ccncc2)cc1 | 3,386 |
CCOC(=O)C(CC)N1CCCC(CNC(=O)C2CCCN2)C1 | 3,387 |
CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1 | 3,388 |
CCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1C | 3,389 |
O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NC1CN(c2ccccc2)C1=O | 3,390 |
Nc1cc(Br)ccc1C(=O)N1CCC(c2ccccc2)CC1 | 3,391 |
CC(C)Cc1cccc(F)c1C=O | 3,392 |
C=C(C)C(=C)C | 3,393 |
Cc1ccc(C2=C(O)C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2c2ccc(O)cc2)cc1 | 3,394 |
CCC1CN(C)CCCN1C(=O)c1cc(-c2ccc(C)o2)n[nH]1 | 3,395 |
COCc1ccccc1CNC(=O)NCCc1ccccc1F | 3,396 |
O=C(Cc1cccc(Cl)c1)Nc1cccc2c(O)nnc(O)c12 | 3,397 |
COc1cccc(-n2c(SCC(=O)N(C)C3CCCCC3)nnc2-c2cccnc2)c1 | 3,398 |
NC1(c2noc(-c3cc(F)c(Cl)cc3Cl)n2)CCC1 | 3,399 |
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