smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
c1csc(C2Nc3ccccc3C3=NCCCN32)c1 | 10,300 |
COc1ccc(CCN2C(=O)C(NC(=O)CC(C)C)(C(F)(F)F)N=C2O)cc1OC | 10,301 |
CN(C)c1ccccc1C(=O)C(C)(C)C | 10,302 |
Cc1sc2ncnc(SC(C)C(=O)Nc3cc(C=O)ccc3O)c2c1-c1ccc(F)cc1 | 10,303 |
CCCN(CCC)C(=O)C1CC(=O)N(c2ccccc2Br)C1 | 10,304 |
Cc1ccc(CC(=O)O)c(I)c1Cl | 10,305 |
N#Cc1ccccc1N1CCN(c2nc3c(cc2C#N)CCCC3)CC1 | 10,306 |
COc1ccc2c(CC(=O)NCc3nonc3C)coc2c1C | 10,307 |
Cc1ccc(CNC(=O)N2CCN(c3cnccn3)CC2)c(C)c1 | 10,308 |
NNc1ccccc1S(=O)(=O)NCc1c[nH]cn1 | 10,309 |
COC1(C)CCCN(C(=O)[C@@H]2C[C@H]2c2ccc3ccccc3c2)CC1 | 10,310 |
CN(C(=S)NCCc1ccc(Br)cc1)C1CCCCC1 | 10,311 |
CCC(Sc1ccccc1)C(=O)NCC(C)(C)N | 10,312 |
CCOC(=O)c1c(N)c(F)cc(OC)c1F | 10,313 |
N#Cc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1 | 10,314 |
CCCNc1ccc(S(=O)(=O)c2ccccc2)cc1 | 10,315 |
N#Cc1cc(Br)c(F)cn1 | 10,316 |
COCCCN1C(=O)CCc2c(C)nc(CN(C)C(=O)c3cccc(-n4cccn4)c3)nc21 | 10,317 |
O=C(c1cc(Br)ccc1F)N1CCCC1c1ccccc1 | 10,318 |
CCCN(Cc1ccc(N)c([N+](=O)[O-])c1)C1CC1 | 10,319 |
CC1CN(CC2CCCN2C(=O)NC2CCc3nnnn3CC2)CC(C)O1 | 10,320 |
CCCC1(O)CN(CCCC2CCCO2)C1 | 10,321 |
CNC(C)C(=O)Nc1cc(C)nn1C | 10,322 |
CC[C@@H]1C[C@H]1C(=O)NCc1cnc(Cl)cn1 | 10,323 |
CC(O)CCN(C)Cc1cccc(C(=O)NN)c1 | 10,324 |
Cc1ccc(C)c(-c2cc(C(=O)N3CCN(C)CC3)[nH]n2)c1 | 10,325 |
Cc1nn(C)c(Cl)c1CC(=O)OCC1CCCN1C(N)=O | 10,326 |
CCC(C)OC1COCC1Br | 10,327 |
CCc1ccc(Nc2nc(C)cc(C(=O)Nc3cc(C)cc(C)c3)n2)cc1 | 10,328 |
COCCCCNc1cc(Br)c(F)cc1[N+](=O)[O-] | 10,329 |
CC1CN(C(=O)c2ccc(OCc3ccccc3)cc2)CCN1 | 10,330 |
C#CCSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 | 10,331 |
O=C(Cc1csc(-c2cccs2)n1)Nc1cccc2[nH]ccc12 | 10,332 |
O=C(c1cn2ccccc2n1)N1CCOC2(CCNCC2)C1 | 10,333 |
OB(O)c1cccc(OC(F)F)c1 | 10,334 |
Cc1ccc(NC(=O)Cc2cocn2)c(C)c1 | 10,335 |
CCc1ccc(F)c([N+](=O)[O-])c1C(=O)O | 10,336 |
CN1CC(NC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CCC1=O | 10,337 |
NC(c1ccc(Br)c(F)c1)c1ccc(Br)o1 | 10,338 |
COc1ccc(C(C)Nc2ncnc3cccnc23)c(C)c1OC | 10,339 |
O=C(c1ccco1)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4)n23)CC1 | 10,340 |
O=C(Cn1cc(NC(=O)c2cc[nH]n2)cn1)NCCc1ccccc1F | 10,341 |
CCCN(Cc1cccnc1)C(=O)Nc1ccc(OC)c(NC(C)=O)c1 | 10,342 |
O=C(COc1ccccc1)NC1CCN(C(=O)c2ccc(F)cc2)CC1 | 10,343 |
O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CC(NC2CCOC2)C1 | 10,344 |
C[C@@H]1CN(C(=O)c2ccccc2Cn2cccn2)C[C@H]1C(=O)O | 10,345 |
COc1ccc2c(C)c(CC(=O)/N=c3/[nH]c4ccccc4s3)c(=O)oc2c1 | 10,346 |
Cc1ccc(CS(=O)(=O)NCCc2nc(-c3cccs3)oc2C)cc1 | 10,347 |
Cn1c(=O)oc2cc(C(N)CCC(=O)O)ccc21 | 10,348 |
CCC(=O)C(C)(F)F | 10,349 |
CCC(Oc1ccc(C(CC)NC)cc1)C(N)=O | 10,350 |
CS(=O)(=O)c1cn[nH]c1C1CCN(Cc2cncs2)C1 | 10,351 |
Cc1nc2cc(N3CC(C(=O)Nc4ccc(Nc5ccccc5)cc4)CC3=O)ccc2s1 | 10,352 |
CN(Cc1c(F)cccc1Cl)C(=O)C(C)(C)CN | 10,353 |
CC1CCc2c(sc(NC(=O)Cc3ccc(Cl)cc3)c2C#N)C1 | 10,354 |
Cc1ccc(-c2cc(C(=O)N3CCOCC3C)nn2C)cc1 | 10,355 |
CC(O)CN(C)NC(=O)c1ccc2sccc2c1 | 10,356 |
C/C(=N\NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(C)cc1 | 10,357 |
O=C(NC1CCN(C2CCCCC2)CC1)c1nn(-c2ccccc2)cc1O | 10,358 |
Cc1cc(C)cc(N/C=C(/C#N)C(=O)NC2CCCCCCCCCCC2)c1 | 10,359 |
Cn1nnnc1SCc1nc(N)nc(N2CCCCC2)n1 | 10,360 |
O=C(O)/C=C/C(=O)N1CCC2(CCCCO2)C1 | 10,361 |
Cc1nc(CCNC(=O)N2CCC(C3CCCN3)CC2)cs1 | 10,362 |
COc1ccccc1NC(=O)Cc1noc(C=Cc2ccccn2)n1 | 10,363 |
Cc1ccc(C)n1C1CCN(c2ccc3nnnn3n2)CC1 | 10,364 |
CCOc1ccc(OCC(=O)NCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1 | 10,365 |
COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1 | 10,366 |
Cc1ccccc1-n1c(SCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 | 10,367 |
FC(F)(F)c1ccc(Cn2cc(CBr)nn2)cc1 | 10,368 |
Cc1cc(C(=O)CCC(=O)N2CCCC(O)(C(F)(F)F)C2)c(C)s1 | 10,369 |
CCc1ccc(Cn2cc(CBr)nn2)s1 | 10,370 |
NC(=O)NC(=O)COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2 | 10,371 |
CC(C)(C)OC(CBr)c1ccccc1F | 10,372 |
CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)Nc1cc2c(cc1Cl)OCCCO2 | 10,373 |
CCOc1ccccc1NC(=O)c1ccc2c(c1)nnn2Cc1cccc(OC)c1 | 10,374 |
CC(Cc1ccco1)Nc1c(F)cccc1Cl | 10,375 |
Cc1c([C@@H](C)NC(=O)N2CCOC3(CCOC3)C2)oc2ccccc12 | 10,376 |
Cc1c(C(C)C)c(N2CCOCC2)n2c(nc3ccccc32)c1C#N | 10,377 |
CC(C)CCCC1(O)CCN(C)C(C)C1 | 10,378 |
Cc1c(C)c(C)c(NC(=O)CCl)c(C)c1C | 10,379 |
CCOc1ccc(C#N)c(C=O)c1/C=C/C(=O)O | 10,380 |
OC1(c2ccc(F)cc2)CCN(Cc2nnc(-c3ccccc3)o2)C1 | 10,381 |
CC(=O)N1CCC(C(=O)N(C)CC2CCCc3sc(C)nc32)C1 | 10,382 |
C=C[C@@H]1OCCC[C@H]1NC(=O)N1CC(C)OC(CC)C1 | 10,383 |
Cc1ccc(CCC(=O)NCc2nnc3n2CCCCC3)c(C)c1 | 10,384 |
Cc1ccccc1C(=O)NC1CCN(c2nccs2)C1 | 10,385 |
COC(=O)c1sccc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1 | 10,386 |
O=C(Nc1cccc(CO)c1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] | 10,387 |
COc1ccccc1SCc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C | 10,388 |
Cc1cc(I)ccc1NCc1cc(Br)cs1 | 10,389 |
COc1ccc(-c2nn(-c3ccccc3C)cc2CN2C[C@@H](C)O[C@@H](C)C2)cc1F | 10,390 |
COCCNC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)NCCc1ccccc1 | 10,391 |
C=CCNc1ccnc(C(=O)Nc2ccccc2Oc2ccccc2)c1 | 10,392 |
COc1cc(CO)cc(Br)c1OCCO | 10,393 |
Cn1cncc1C(=O)NCCN1C(=O)CCC1=O | 10,394 |
COCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(C)=O | 10,395 |
COc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)ccc1OCc1c(C)noc1C | 10,396 |
O=Cc1cncc(-c2ccncc2)c1 | 10,397 |
COc1ccc(S(=O)(=O)NCCc2ncc(C)o2)c(OC)c1 | 10,398 |
CCc1cc(C#N)cc(C(F)F)c1/C=C/C(=O)O | 10,399 |
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