smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@H](C)CCNCC[C@]1(O)CCOC1 | 404,140,737 | [C][C][C@H1][Branch1][C][C][C][C][N][C][C][C@][Branch1][C][O][C][C][O][C][Ring1][=Branch1] |
CCCc1nc(C)c(Cn2c(-c3cnn(C)c3)nnc2N(C)CCS(=O)(=O)CC)o1 | 1,306,610,681 | [C][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring2][C][N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][Ring2][Ring1][O] |
CC[C@](C)(O)Cn1c(Cn2nc(C)cc2C)nnc1N(C)CCN1C[C@H](C)O[C@H](C)C1 | 1,743,469,430 | [C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=N][N][Branch1][C][C][C][C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2] |
CC(=O)C[C@H]1CCCN1CC12CC(F)(CO1)C2 | 2,307,622,352 | [C][C][=Branch1][C][=O][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][C][Branch1][C][F][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1] |
CS[C@@H]1CCC[C@H]1N1C[C@](C)(CN)C1=O | 1,931,731,545 | [C][S][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][C@][Branch1][C][C][Branch1][Ring1][C][N][C][Ring1][#Branch1][=O] |
CSC[C@@H]1CCN([C@@H]2CC[C@H]2CN)C1 | 706,634,467 | [C][S][C][C@@H1][C][C][N][Branch1][=Branch2][C@@H1][C][C][C@H1][Ring1][Ring2][C][N][C][Ring1][O] |
CCCCO[C@H](C)C(=O)N(C)C[C@@H]1CCN1C(=O)/C=C/C(C)(C)C | 1,719,375,823 | [C][C][C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C] |
CC(=O)c1ccc(OS(=O)(=O)[C@@H]2COC(C)(C)C2)c(Cl)c1 | 859,111,871 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C] |
C[C@H](N)[C@@H]1CCN1CC[C@H]1CC1(F)F | 1,956,045,253 | [C][C@H1][Branch1][C][N][C@@H1][C][C][N][Ring1][Ring2][C][C][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
Cc1[nH]nc(C(C)C)c1C(=O)N[C@H](CO)c1csc(C(C)C)n1 | 898,372,157 | [C][C][NH1][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2] |
C[C@H](CNCc1ccc(C#N)s1)CNC(=O)c1ccn(C)n1 | 1,444,413,093 | [C][C@H1][Branch1][#C][C][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
c1nc(C2CCC2)[nH]c1CN[C@@H]1C[C@@H]2COC[C@@H]21 | 2,076,850,349 | [C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][NH1][C][=Ring1][=Branch2][C][N][C@@H1][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
CC[C@H](C)C[C@](N)(CO)CN1CCC[C@H]1CC | 2,026,447,314 | [C][C][C@H1][Branch1][C][C][C][C@][Branch1][C][N][Branch1][Ring1][C][O][C][N][C][C][C][C@H1][Ring1][Branch1][C][C] |
C[S@](=O)CCN1CCS[C@H]2CCCC[C@@H]21 | 798,196,440 | [C][S@][=Branch1][C][=O][C][C][N][C][C][S][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2] |
Cc1ncccc1C(=O)N[C@@H](CO)CNC(=O)c1n[nH]cc1F | 1,395,800,200 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][F] |
COC(=O)c1cc(CCc2cc[nH]n2)n(C)c1C | 260,645,305 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][C][C][C][=C][NH1][N][=Ring1][Branch1][N][Branch1][C][C][C][=Ring1][=N][C] |
Cc1ccc([C@]2(OCCN)CCCCC2(C)C)cc1Br | 2,295,807,033 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C@][Branch1][Branch1][O][C][C][N][C][C][C][C][C][Ring1][#Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][C][Br] |
C[C@@H]1C[C@]1(F)CN[C@H]1CCC[C@@H](C(=O)O)C1 | 1,994,999,788 | [C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][F][C][N][C@H1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2] |
CC[C@](N)(COC)[C@H](O)C[C@H]1C[C@]1(C)COC | 2,248,661,142 | [C][C][C@][Branch1][C][N][Branch1][Ring2][C][O][C][C@H1][Branch1][C][O][C][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][O][C] |
CC1CCC(OC[C@@](N)(CO)C(C)C)CC1 | 1,995,415,649 | [C][C][C][C][C][Branch1][S][O][C][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][Branch1][C][C][C][C][C][Ring1][#C] |
C[C@@H]1CN(C(=O)C[C@@H]2C=CCC2)C[C@H]1CCNC(=O)c1ccns1 | 1,740,215,883 | [C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1][C][C@H1][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1] |
COC[C@@H]1C[C@@H]1[C@H](N)c1cc(Cl)c(Cl)c(Cl)c1Cl | 2,069,632,702 | [C][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl] |
O=C(NCC[C@H](O)c1ccccc1)N[C@@H]1c2ccccc2OC[C@H]1F | 925,120,581 | [O][=C][Branch1][S][N][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Ring1][#Branch2][F] |
CCN(Cc1ccccc1F)C(=O)NC[C@H]1CCN1C1CCOCC1 | 1,774,299,006 | [C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][C][C][O][C][C][Ring1][=Branch1] |
CCCc1nnc(CN(C)CCCNC(=O)[C@@]2(C)C=CCC2)s1 | 1,265,022,578 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] |
C=C(C)C(C)(C)C(=O)NC[C@@]1(O)CCN(C(=O)C2=CCCC2)C1 | 1,040,473,196 | [C][=C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][C][Ring1][=N] |
C/C(=C\c1ccc(Cl)cc1)C(=O)N[C@@H](C)CCc1ccccc1 | 1,355,088,929 | [C][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cccc(CN[C@@H](C)CN(C)C(=O)[C@H]2CCCCO2)c1C | 1,382,054,334 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C] |
C[C@@H]1CC[C@@](OC2CCCCC2)(C(=O)O)[C@@H](OCc2ccccc2)C1 | 2,043,750,513 | [C][C@@H1][C][C][C@@][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
C[C@H](O)CNC(=O)[C@H]1C[C@@H]1c1ccccc1 | 109,028,727 | [C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C)C[C@H](N)C(=O)NC[C@H]1C[C@@H]1CF | 1,989,228,113 | [C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][F] |
O[C@@H]1C=C(c2ncc(OC(F)F)cn2)CC1 | 1,899,992,011 | [O][C@@H1][C][=C][Branch1][P][C][=N][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][#C] |
O=C(CSCc1nc(O)c2c(-c3ccccc3)csc2n1)NC1(c2ccccc2)CC1 | 608,809,244 | [O][=C][Branch2][Ring1][=C][C][S][C][C][=N][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][Ring1][O][=N][Ring1][S][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] |
C[C@@H](NC(=O)C1=NOC2(CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)NCc1ccco1 | 763,248,617 | [C][C@@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][Ring1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] |
CCCN1CCC[C@H](NC2CC(NC(=O)OCc3ccccc3)C2)C1 | 1,958,258,294 | [C][C][C][N][C][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][=Branch1] |
CCCN[C@H]1CCC2(CC2)C[C@@H]1Oc1ccc(Br)cc1 | 2,171,363,722 | [C][C][C][N][C@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C@@H1][Ring1][Branch2][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
COc1cc([C@@H](N)c2cnn(C)c2Br)ccc1Cl | 393,606,775 | [C][O][C][=C][C][Branch1][S][C@@H1][Branch1][C][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Br][=C][C][=C][Ring1][#C][Cl] |
CN(C[C@@]12CNC[C@]1(C)C2)[C@H]1CCSC1 | 1,960,296,755 | [C][N][Branch1][#C][C][C@@][C][N][C][C@][Ring1][Branch1][Branch1][C][C][C][Ring1][#Branch1][C@H1][C][C][S][C][Ring1][Branch1] |
O=C(Nc1ccc(OCc2cccc(F)c2)c(F)c1)N1CC2(CCC2)[C@@H]1[C@H]1CCCO1 | 572,651,648 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][S][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C@@H1][Ring1][#Branch1][C@H1][C][C][C][O][Ring1][Branch1] |
CCC1(C(=O)N2CCCCC[C@@H](NCCCc3nc(C)no3)C2)CC1 | 1,264,122,578 | [C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Branch1][#C][N][C][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch1] |
CCCC[C@@H](O)[C@@H](N)C=C1CCOCC1 | 1,974,516,878 | [C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][C][O][C][C][Ring1][=Branch1] |
CCn1cc(CCN2CC[C@H]3CN(C)C[C@H]32)cn1 | 644,735,706 | [C][C][N][C][=C][Branch2][Ring1][C][C][C][N][C][C][C@H1][C][N][Branch1][C][C][C][C@H1][Ring1][=Branch1][Ring1][=Branch2][C][=N][Ring1][S] |
Cc1cc(C(=O)[C@@H](C#N)c2nc3ccccc3o2)c2cnn(C)c2n1 | 179,916,762 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] |
CN(c1ncc(Br)c(CCl)n1)C1CC2(COC2)C1 | 2,061,787,078 | [C][N][Branch1][S][C][=N][C][=C][Branch1][C][Br][C][Branch1][Ring1][C][Cl][=N][Ring1][=Branch2][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][#Branch1] |
CC[C@@](C)(O)[C@H](N)c1ccc(OC)nc1OC | 2,024,098,385 | [C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][O][C] |
C=C(Cl)CN1C[C@@H](O)[C@H](CNC(=O)c2cn3c(n2)CCCC3)C1 | 958,117,969 | [C][=C][Branch1][C][Cl][C][N][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] |
CC(C)(C)[C@H]1C[C@H](OC(=O)CNC(=O)c2ccc(F)cc2)CCO1 | 873,577,096 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring2] |
CC1(C)C[C@H]1CNC1CN(C2CCC2)C1 | 1,961,138,640 | [C][C][Branch1][C][C][C][C@H1][Ring1][Ring2][C][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
CC(C)c1cccc(C(=O)[C@@H](O)[C@@H]2CCN2)c1 | 1,945,492,395 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][C][C][N][Ring1][Ring2][=C][Ring1][=C] |
C[C@@H]1CNC[C@@](O[C@@H]2CC2(C)C)(C(=O)O)C1 | 1,993,454,979 | [C][C@@H1][C][N][C][C@@][Branch1][O][O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#C] |
Cc1nc(C(=O)NCCC[C@H](C)NC(=O)C[C@H](C)C(F)(F)F)co1 | 1,701,506,054 | [C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][O][Ring2][Ring1][#Branch1] |
CC[C@@]1(C)CN(S(=O)(=O)CCCS(=O)(=O)N2CCO[C@@](C)(CC)C2)CCO1 | 443,218,207 | [C][C][C@@][Branch1][C][C][C][N][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][C][C][Ring1][=Branch2][C][C][O][Ring2][Ring1][=Branch2] |
Cc1nn(C(C)(C)C)cc1[C@@H](C)NC(=O)c1c(F)ccc(S(=O)(=O)NC2CC2)c1F | 768,574,662 | [C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=C][F] |
Cn1cc(C(=O)CC(=O)c2ccc(F)cc2)nn1 | 310,893,476 | [C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][P] |
CC1CCN(C[C@H]2CCCN(C(=O)C(=O)NCc3ccc(CS(C)(=O)=O)cc3)C2)CC1 | 551,785,063 | [C][C][C][C][N][Branch2][Ring2][O][C][C@H1][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=C] |
CCCn1nnnc1C[C@@H](O)c1ccc(C)nc1 | 697,693,616 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1] |
COc1c(CN2CCCN(Cc3ccccc3)C[C@@H]2C)c(C)nn1C | 93,611,376 | [C][O][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][C][C][Branch1][C][C][=N][N][Ring2][Ring1][=Branch1][C] |
COc1cc2c(cc1OC)[C@H](NC(=O)c1ccc3c(=O)n(C)c(S)nc3c1)CCCC2 | 1,644,522,246 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][S][=N][C][Ring1][=Branch2][=C][Ring1][=N][C][C][C][C][Ring2][Ring1][O] |
N[C@@H]1CCCC[C@H]1CN1CCC=C[C@H]1CO | 1,985,651,500 | [N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][C][C][=C][C@H1][Ring1][=Branch1][C][O] |
CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)N[C@H](C)Cc1ccnn1C | 2,005,999,745 | [C][C][Branch1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][C][=C][C][=N][N][Ring1][Branch1][C] |
O=C([C@H]1CCCc2nn[nH]c21)N(CCO)Cc1cccc(OCc2ccccc2Cl)c1 | 1,543,419,270 | [O][=C][Branch1][=C][C@H1][C][C][C][C][N][=N][NH1][C][=Ring1][Branch1][Ring1][=Branch2][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][#C] |
O=C1C[C@H]([C@@H]2CCCCN2C(=O)/C=C\c2ccnc3ccccc23)CN1 | 492,247,716 | [O][=C][C][C@H1][Branch2][Ring1][=N][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][\C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][N][Ring2][Ring1][=Branch2] |
C[C@@](O)(c1c(Br)cccc1Br)[C@@H]1CCN1 | 1,959,706,131 | [C][C@@][Branch1][C][O][Branch1][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Br][C@@H1][C][C][N][Ring1][Ring2] |
CC(C)C[C@@](C)(O)[C@@](O)(C(=O)O)C(C)C | 1,928,745,958 | [C][C][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C] |
Cc1ocnc1CN1C(=O)CC12CCOCC2 | 1,996,584,972 | [C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch1][C][C][O][C][C][Ring1][=Branch1] |
C[C@@H]1CC[C@@H](C(N)=O)[C@@H](C)N1C(=O)Cc1nc(C2CCCC2)cs1 | 1,434,122,511 | [C][C@@H1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C@@H1][Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=C][S][Ring1][#Branch2] |
CC(C)NCCOCCOC[C@@H]1OCC[C@@H]1C | 1,947,069,214 | [C][C][Branch1][C][C][N][C][C][O][C][C][O][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C] |
Cc1cccc(OCCN(C)c2nnc(CN3CCCC3=O)n2Cc2nc(C)cs2)c1 | 1,693,012,724 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch1][O][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring2][Ring1][=C] |
CC(C)C[C@H](C)C(=O)N[C@H]1CNC[C@@H]1C(F)F | 2,017,849,255 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][N][C][C@@H1][Ring1][Branch1][C][Branch1][C][F][F] |
CC[C@@H]1[C@@H]([C@@H](N)CCC2CCCCC2)CCN1C(=O)OC(C)(C)C | 690,896,855 | [C][C][C@@H1][C@@H1][Branch1][#C][C@@H1][Branch1][C][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][N][Ring1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@@H](C)[C@@H](CN)NC(=O)COCC(C)C | 1,993,422,692 | [C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][C][C] |
COc1cccc([C@H](C)NC(=O)[C@@H]2C[C@H]2c2ccc3ccccc3c2)c1 | 517,478,053 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2] |
C[C@@H]1[C@H](N)CN1c1cc2ccccc2cn1 | 2,211,287,049 | [C][C@@H1][C@H1][Branch1][C][N][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#Branch2] |
O[C@@H](CC1CC(F)C1)[C@@H]1C[C@@H]2CNC[C@@H]21 | 1,962,247,254 | [O][C@@H1][Branch1][O][C][C][C][C][Branch1][C][F][C][Ring1][Branch1][C@@H1][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
CC(=O)N1CC(C(=O)N(C)C[C@H](O)CNC(=O)C2(C)CC2)C1 | 1,382,970,783 | [C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][Ring1] |
CCC(C)(CC)[C@H](OCC(=O)O)c1cc(Br)ccc1C | 2,291,157,138 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C] |
C[C@H](C#N)OCCN1CCN(Cc2ccc(Cl)nc2)CC1 | 801,922,378 | [C][C@H1][Branch1][Ring1][C][#N][O][C][C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][C][Ring1][=C] |
CCCS(=O)(=O)N1CCC(NC(=O)N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)CC1 | 749,548,598 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][C][Ring2][Ring1][#Branch1] |
CC1(COc2cncc(F)n2)CCNCC1 | 1,975,546,637 | [C][C][Branch1][=C][C][O][C][=C][N][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][C][N][C][C][Ring1][#C] |
C[C@@H]1CSC[C@@]12N[C@@](C)(C1CC1)CO2 | 1,928,846,547 | [C][C@@H1][C][S][C][C@@][Ring1][Branch1][N][C@@][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][O][Ring1][=Branch2] |
C[C@H](CCCCNC(=O)c1cnco1)NC(=O)C(F)=C1CCCC1 | 1,340,671,115 | [C][C@H1][Branch1][P][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][=C][C][C][C][C][Ring1][Branch1] |
CCCCC(=O)N[C@@H]1CCN(C(=O)c2coc(C(F)(F)F)n2)[C@H]1C | 1,384,057,139 | [C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C@H1][Ring1][S][C] |
C[C@]1(C[C@H]2CC=C[C@H]2O)CSCCO1 | 1,900,557,920 | [C][C@][Branch1][#Branch2][C][C@H1][C][C][=C][C@H1][Ring1][Branch1][O][C][S][C][C][O][Ring1][=N] |
Cc1cccc(OCCC(=O)N[C@H](C)[C@@H](C)NCc2cnoc2C)c1 | 1,381,440,002 | [C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][C][=N][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] |
C[C@@H](CNC(=O)N1CCc2c(Cl)cc(Cl)cc2C1)C(C)(C)C | 1,676,100,722 | [C][C@@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc([C@@H](C)CN2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1 | 628,128,015 | [C][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][C][N][C][C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] |
O=C1CC[C@@H](C(=O)N[C@@]2(CO)CCCN(CCCF)C2)N1 | 1,402,451,379 | [O][=C][C][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@][Branch1][Ring1][C][O][C][C][C][N][Branch1][Branch1][C][C][C][F][C][Ring1][N][N][Ring2][Ring1][Ring2] |
CC(C)(C)c1nc(CN=c2nc[nH][nH]2)co1 | 1,976,779,244 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][#Branch2][C][N][=C][N][=C][NH1][NH1][Ring1][Branch1][=C][O][Ring1][N] |
CC#CCN1CC[C@@](C)(NC(=O)c2cc(O)nc(CCC)c2)C1 | 1,046,686,151 | [C][C][#C][C][N][C][C][C@@][Branch1][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][Branch1][Ring2][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
CC(C)C[C@H](C(=O)NC[C@H](C)N(C)C(=O)CC1(C)CC1)n1ccnc1 | 1,424,183,954 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][N][C][=C][N][=C][Ring1][Branch1] |
O=C(Cc1cnccn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cccc4cnccc34)C[C@@H]21 | 1,784,248,025 | [O][=C][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1] |
FC1(F)CN[C@@H](COC[C@@H]2CCCOCC2)C1 | 2,025,980,302 | [F][C][Branch1][C][F][C][N][C@@H1][Branch1][=N][C][O][C][C@@H1][C][C][C][O][C][C][Ring1][#Branch1][C][Ring1][S] |
Cc1occc1C(=O)N[C@H]1CCN(CCOCc2ccccc2)C1 | 1,316,968,557 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
CC(C)(C)C1CC(C(=O)NC[C@]2(O)CCN(CCCCCF)C2)C1 | 1,724,431,009 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][N][Branch1][#Branch1][C][C][C][C][C][F][C][Ring1][N][C][Ring2][Ring1][Ring2] |
CCC[C@@H]1COC[C@H]1NCCCNC(=O)OC | 2,006,817,973 | [C][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][O][C] |
CN(C[C@@H]1CCCS1)c1nc(C(=O)O)ccc1Br | 2,056,932,539 | [C][N][Branch1][=Branch2][C][C@@H1][C][C][C][S][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][Br] |
COc1ccc([C@H](O)C2=CC[C@@H](N)C2)s1 | 696,897,617 | [C][O][C][=C][C][=C][Branch1][#C][C@H1][Branch1][C][O][C][=C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][S][Ring1][=N] |
CCC1(C)CC(NCCc2nc(=O)o[nH]2)C1 | 1,984,403,618 | [C][C][C][Branch1][C][C][C][C][Branch1][=C][N][C][C][C][=N][C][=Branch1][C][=O][O][NH1][Ring1][=Branch1][C][Ring1][=C] |
Cc1nnc2n1CCN([C@@](C)(CN)[C@@H](C)S(C)(=O)=O)C2 | 2,170,627,144 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Branch1][C@@][Branch1][C][C][Branch1][Ring1][C][N][C@@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][S] |
CCC1CC(=O)N([C@@H](C(=O)O)C(C)C)C(=O)C1 | 1,946,263,587 | [C][C][C][C][C][=Branch1][C][=O][N][Branch1][=C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][#C] |