smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1ncsc1CNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 | 561,273,031 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S] |
CC(C)(C)OC(=O)N1CCC(=O)[C@@H](CC2(C(C)(C)C)CCC2)CC1 | 2,017,122,884 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Branch2][C][C][Ring1][P] |
CSc1cccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4ccnnc4O)C[C@@H]32)c1O | 1,789,248,031 | [C][S][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][O][C][C@@H1][Ring1][#C][Ring2][Ring1][C][=C][Ring2][Ring1][N][O] |
CCCSCC(=O)N(C)C[C@@H](C)NC(=O)c1ccnc(C2CC2)c1 | 1,337,038,435 | [C][C][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2] |
C[C@@H]1OCC[C@H]1S(=O)(=O)N1CC[C@@H](C)[C@@H]1C | 248,992,590 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C] |
C#CCNC(=O)[C@H](C)N1CCCN(C(=O)C2(N(C)C)CCC2)CC1 | 1,196,164,047 | [C][#C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S] |
COC1CCN(C2(CNC(=O)C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CCCC2)CC1 | 550,011,528 | [C][O][C][C][C][N][Branch2][Ring2][=Branch2][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][C][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][=C] |
CCC1(C(=O)NCCCNC(=O)Cc2cnccc2C)CCCCC1 | 1,522,925,926 | [C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring2][Ring1][#Branch1] |
CN(CCCNC(=O)C1(C)CCCCCC1)C(=O)Cc1cnoc1 | 1,577,127,143 | [C][N][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=N][O][C][=Ring1][Branch1] |
CC1(C)C[C@@](C)(C(=O)O)CN1[C@@H]1CCOC1 | 1,992,813,386 | [C][C][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Ring1][#Branch2][C@@H1][C][C][O][C][Ring1][Branch1] |
CCc1nc(Oc2cccc(I)c2)cc(=O)[nH]1 | 163,536,317 | [C][C][C][=N][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][#C] |
CCN(CC(=O)NC)[C@H](C)c1cccc(N)c1 | 40,908,187 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] |
CCN1CCN([C@@H]2C[C@H]3C[C@H]2C[C@H]3N)[C@@H](C)C1 | 2,000,535,368 | [C][C][N][C][C][N][Branch1][=N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][N][C@@H1][Branch1][C][C][C][Ring1][#C] |
NC[C@H]1CCCC[C@H]1N[C@H]1CCCC[C@@H]1CO | 2,251,419,844 | [N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][O] |
Cc1ccc(Cl)c(OC[C@@H](O)CN2CCC(c3ccn[nH]3)CC2)c1 | 182,302,613 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch2][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][C][Ring1][O][=C][Ring2][Ring1][#Branch1] |
CCO/C=C/C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCc4ccccc4[C@@H]3O)C[C@@H]21 | 1,791,458,506 | [C][C][O][/C][=C][/C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][O][C][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] |
CCn1cc([C@@H](C)NC(=O)c2ccnc(N3CC[C@H](C)C3)c2)cn1 | 456,689,411 | [C][C][N][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][O][N][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] |
CC/C(C)=C(\C)C(=O)N[C@@H]1[C@H]2COC[C@H]21 | 794,225,785 | [C][C][/C][Branch1][C][C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
CC1(C)CC(CNC2CCC(NC(=O)CCn3ccnc3)CC2)C1 | 1,402,829,709 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][O][C][N][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][S][C][Ring2][Ring1][#Branch1] |
CC1(C)OCCO[C@@H]1CNCC1CC2(CC2)C1 | 2,013,886,054 | [C][C][Branch1][C][C][O][C][C][O][C@@H1][Ring1][#Branch1][C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1] |
N#CCC1(CS(=O)(=O)NCCCCN2CCC[C@H]2CO)CC1 | 568,653,550 | [N][#C][C][C][Branch2][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][O][C][C][Ring2][Ring1][Ring1] |
CCN[C@H](c1nc(Br)nn1C(C)C)[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCOC1 | 2,382,051,408 | [C][C][N][C@H1][Branch1][S][C][=N][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][Branch1][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][O][C][Ring1][Branch1] |
C[C@H]1CN(S(=O)(=O)N2CCC[C@H](CCO)C2)CCN1C | 2,166,886,268 | [C][C@H1][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][C][C][N][Ring2][Ring1][C][C] |
CCN(CCCNC(=O)C1CCCC1)C(=O)CCc1cncs1 | 1,687,664,634 | [C][C][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][N][=C][S][Ring1][Branch1] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccn3cncc3c1)C2)c1cccn2cncc12 | 1,797,524,047 | [O][=C][Branch2][Ring2][Ring2][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][N][C][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=C][C][=C][N][C][=N][C][=C][Ring1][=Branch2][Ring1][Branch1] |
CCCN(C(=O)[C@@H]1CC[C@H](C)N1)C(C)C | 1,893,904,800 | [C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C] |
C[C@@H]1OC[C@@](NC[C@H]2C[C@@H](F)C2)(C(=O)O)[C@@H]1C | 2,307,374,344 | [C][C@@H1][O][C][C@@][Branch1][N][N][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][#C][C] |
CN(C)C(=O)c1ccc(C(=O)N2CCC(F)(C#N)CC2)cc1 | 355,999,386 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][Ring1][C][#N][C][C][Ring1][=Branch2][C][=C][Ring1][P] |
CC(=O)N1CC(C(=O)NCCCN(C)C(=O)c2cccnn2)C1 | 1,687,447,505 | [C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(-n2cncn2)nc1 | 603,489,257 | [C][S][C][C][C@H1][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] |
Cc1cc(F)c(C(=O)NCCCNC(=O)[C@@]23CCC[C@@H]2C3)c(F)c1 | 1,720,317,675 | [C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] |
C=CCN1CC[C@H](N2CCN(C(=O)CCn3cccc3)CC2)C1=O | 952,407,086 | [C][=C][C][N][C][C][C@H1][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Ring2][=O] |
CCn1ncnc1[C@@H](O)C(=O)c1sc(C)c(C)c1Br | 2,229,325,308 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][Br] |
CCOC1CC(CN(C)C[C@@]2(C)CCCN2)C1 | 1,941,967,456 | [C][C][O][C][C][C][Branch1][P][C][N][Branch1][C][C][C][C@@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][Ring1][=C] |
C[C@@H](C[C@@H]1CCCN1)N1CC2(CSC2)C1 | 1,928,605,321 | [C][C@@H1][Branch1][=Branch2][C][C@@H1][C][C][C][N][Ring1][Branch1][N][C][C][Branch1][=Branch1][C][S][C][Ring1][Ring2][C][Ring1][#Branch1] |
Cc1cnc(F)nc1N1C[C@@H]2COCC[C@H]21 | 1,989,939,864 | [C][C][=C][N][=C][Branch1][C][F][N][=C][Ring1][#Branch1][N][C][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][Ring1][Branch2] |
C[C@H](NS(C)(=O)=O)C(=O)N1CCOC[C@@H]1[C@@H]1CCCN1C | 647,824,063 | [C][C@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C] |
C[C@H](N)CC(=O)c1ccc(-n2cccn2)cc1 | 2,252,685,495 | [C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] |
C[C@@H](CN(C)C(=O)C1(C)CC=CC1)NC(=O)c1cc2n(c1)CCCC2 | 1,701,658,791 | [C][C@@H1][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
COCC1(CN2CCC[C@H]2CCCN)CC1 | 1,990,596,084 | [C][O][C][C][Branch1][=N][C][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][N][C][C][Ring1][=N] |
Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(O)c1)N(C)C3=O | 4,840,409 | [C][C][=C][C][=C][O][C][=C][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring1][P][=O] |
COc1nc(C)cc(=O)n1CC[C@H](C)C(F)F | 1,996,095,218 | [C][O][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C@H1][Branch1][C][C][C][Branch1][C][F][F] |
O=C(OC[C@H]1C[C@]12CC2(F)F)[C@H]1CCCCN1 | 2,307,352,378 | [O][=C][Branch1][S][O][C][C@H1][C][C@][Ring1][Ring1][C][C][Ring1][Ring1][Branch1][C][F][F][C@H1][C][C][C][C][N][Ring1][=Branch1] |
C[C@H]1C[C@@H](C)CN(C[C@H](C)NC(=O)C(=O)N[C@@H](C)CN2CCN(c3ccccn3)CC2)C1 | 480,861,769 | [C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][#Branch1][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][#C] |
C[C@H](CNC(=O)NC[C@H]1CCCN1CC(F)(F)F)CC(F)F | 923,022,755 | [C][C@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Branch1][C][F][F] |
NCCO[C@H](c1cncnc1)C1[C@H]2CCC[C@H]12 | 2,252,247,711 | [N][C][C][O][C@H1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch1] |
CN(C(=O)COc1ccc(-n2cnnn2)cc1)[C@@H]1COC[C@H]1O | 1,890,142,678 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C@@H1][C][O][C][C@H1][Ring1][Branch1][O] |
Cc1ccc2c(C(=O)N(C)CCNCc3nnc(C)o3)csc2c1 | 1,567,500,503 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][=C][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
COc1cccc(OCCNC[C@@H](C)CNC(=O)C(N)=O)c1 | 1,698,763,722 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][N][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring2] |
CC(C)CN1CCO[C@@H](CNC(=O)CN2CCC[C@H]2c2ccc(Br)cc2)C1 | 530,734,008 | [C][C][Branch1][C][C][C][N][C][C][O][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1] |
CN(Cc1cc(Cl)c(O)c(Cl)c1)c1cnc(C2CC2)s1 | 2,368,762,551 | [C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] |
CCC(=O)NCCCCCN1CCN(Cc2ccc(C)c(F)c2)CC1 | 1,503,736,688 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][#C] |
COCCN1C[C@H](Cn2c(C(C)C)nnc2N2CC[C@H](Cc3cnn(C)c3)C2)CC1=O | 1,619,926,505 | [C][O][C][C][N][C][C@H1][Branch2][Ring2][Ring2][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][=C][Ring1][Branch2][N][C][C][C@H1][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][#Branch2][=O] |
CN(Cc1nc[nH]c1CO)[C@@H]1C[C@@H]2CCC[C@@H]21 | 2,026,628,817 | [C][N][Branch1][O][C][C][N][=C][NH1][C][=Ring1][Branch1][C][O][C@@H1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
Cc1ccc(-c2cc(-c3nc(CC(=O)Nc4ccccc4Oc4ccccc4)no3)n[nH]2)o1 | 445,321,285 | [C][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][Branch2][Ring2][Ring1][C][=N][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][=Branch1][=N][NH1][Ring2][Ring1][O][O][Ring2][Ring1][S] |
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSc2nnc(S)s2)(c2ccccc2)N1 | 587,852,986 | [C][C@H1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C@][Branch1][=N][C][S][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch2] |
CC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1C=C[C@H](N)C1 | 692,979,544 | [C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][=C][C@H1][Branch1][C][N][C][Ring1][=Branch1] |
Cc1nccc([C@]2(N)C[C@H](C)O[C@H]2C)n1 | 686,409,644 | [C][C][=N][C][=C][C][Branch1][#C][C@][Branch1][C][N][C][C@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C][=N][Ring1][=C] |
CCN(C(=O)COC(=O)C[C@](O)(c1ccc(C)o1)C(F)(F)F)[C@H]1CCS(=O)(=O)C1 | 740,753,379 | [C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C@][Branch1][C][O][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
COc1ccc(CN2CC[C@@H]3CN(C)C[C@@H]32)c(Br)c1 | 644,840,559 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][C][C@@H1][C][N][Branch1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][Br][=C][Ring1][P] |
CC1(C)C(=NNC(=O)COc2ccc(C#N)cc2)[C@H]2CCC[C@H]21 | 853,265,516 | [C][C][Branch1][C][C][C][=Branch2][Ring1][Branch1][=N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring2][Ring1][=Branch1] |
CC[C@]1(CNC(=O)[C@H]2CC2(C)C)CCCNC1 | 310,278,055 | [C][C][C@][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][C][C][N][C][Ring1][#C] |
C=CCOCCNC[C@@H]1CN(C(=O)c2cnccn2)CC[C@@H]1C | 1,132,606,776 | [C][=C][C][O][C][C][N][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C@@H1][Ring1][=C][C] |
CNC(=O)C(C)(C)Cn1c(Cn2nc(C)cc2C)nnc1N1CCO[C@H](c2cccc(C#N)c2)C1 | 1,711,295,102 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=N][N][C][C][O][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][=C] |
C=CCCSCCNC(=O)C(=O)NC[C@@H]1C[C@@H](C)O[C@@H]1C | 597,344,666 | [C][=C][C][C][S][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Branch1][C][C][O][C@@H1][Ring1][=Branch1][C] |
COc1c(F)ccc(N[C@@H]2COC[C@H]2O)c1F | 2,303,968,320 | [C][O][C][=C][Branch1][C][F][C][=C][C][Branch1][#Branch2][N][C@@H1][C][O][C][C@H1][Ring1][Branch1][O][=C][Ring1][=C][F] |
C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(-c2ccccc2)n1Cc1ccncc1Cl | 1,301,991,650 | [C][C@@H1][Branch1][=N][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl] |
CN1CCO[C@H](CN[C@@H]2C[C@@H]3CCCC[C@H]32)C1 | 712,536,194 | [C][N][C][C][O][C@H1][Branch1][#C][C][N][C@@H1][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch2][C][Ring1][S] |
CCCN(CCNC(=O)c1cc(C)n(C(C)C)n1)Cc1cnc(C)o1 | 1,418,743,617 | [C][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][=Branch2][C][C][=C][N][=C][Branch1][C][C][O][Ring1][=Branch1] |
CN(CCOCC(=O)O)[C@H]1CC[C@H]1C1CC1 | 1,989,421,287 | [C][N][Branch1][#Branch2][C][C][O][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][Ring1][Ring2][C][C][C][Ring1][Ring1] |
C#Cc1ccc(C(=O)N[C@@H]2CN(C(=O)CC(F)(F)F)C[C@H]2O)nc1 | 1,024,921,959 | [C][#C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][C@H1][Ring1][N][O][N][=C][Ring2][Ring1][=Branch1] |
CC(C)(C)OC(=O)NCC1(CN[C@@H]2CSCCC2(C)C)COC1 | 1,983,399,681 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][#C][C][N][C@@H1][C][S][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][O][C][Ring1][=C] |
C[C@@H]1CCC[C@](N)(C(=O)NCC(F)F)C1 | 133,079,408 | [C][C@@H1][C][C][C][C@][Branch1][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][F][C][Ring1][=C] |
Oc1cnn2c1CN([C@H](CC1CC1)C1CC1)CC2 | 2,320,774,544 | [O][C][C][=N][N][C][=Ring1][Branch1][C][N][Branch1][#C][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][Ring1][=C] |
C=CCCO[C@H](C)C(=O)NCCCNCC(=O)NC(=O)NC1CC1 | 1,155,427,506 | [C][=C][C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
CC(C)[C@@H](C)[C@](C)(C(=O)O)N(C)C1CC(O)C1 | 2,306,622,890 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][C][C][Branch1][C][O][C][Ring1][Branch1] |
C[C@]1([C@@H](O)C(=O)c2c(F)ccc(Br)c2F)CCCCN1 | 2,367,084,618 | [C][C@][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][F][C][C][C][C][N][Ring2][Ring1][Ring1] |
Cc1ccc(Br)c(C(=O)N2CCO[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]32)n1 | 2,185,543,066 | [C][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=N][Ring1][P][=N][Ring2][Ring1][#Branch2] |
Cc1ccc(CNC(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)cc1 | 9,711,050 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] |
FC(F)(F)C[C@@H](NCc1cnc(-c2ccsc2)s1)c1ccc(C(F)(F)F)cc1 | 436,407,971 | [F][C][Branch1][C][F][Branch1][C][F][C][C@@H1][Branch2][Ring1][Ring1][N][C][C][=C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
Cc1nc(C)c(CN2C[C@@H]3COC[C@]3(C)C2)o1 | 661,705,414 | [C][C][=N][C][Branch1][C][C][=C][Branch1][P][C][N][C][C@@H1][C][O][C][C@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2][O][Ring1][S] |
C=C(C)C(C)(C)C(=O)N1CC(N(C)C(=O)[C@@]2(F)CCOC2)C1 | 955,081,849 | [C][=C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][O][C][Ring1][=Branch1][C][Ring1][=C] |
CO[C@@H]1CCN(c2nnc([C@@H](C)Oc3cccc(C)c3C)n2C[C@H]2NC(=O)CC2(C)C)C1 | 1,519,477,739 | [C][O][C@@H1][C][C][N][Branch2][Ring2][O][C][=N][N][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Ring1][S][C][C@H1][N][C][=Branch1][C][=O][C][C][Ring1][=Branch1][Branch1][C][C][C][C][Ring2][Ring1][=C] |
Cc1nnc(C(=O)NNC(=S)N[C@H](C)C2CC2)s1 | 855,095,497 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=S][N][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][S][Ring1][P] |
O=C(NC[C@H]1CN(c2ccc(Cl)cc2)CCO1)[C@@H]1CCCn2cc(C(F)(F)F)nc21 | 1,166,873,895 | [O][=C][Branch2][Ring1][Branch2][N][C][C@H1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][Ring1][=N][C@@H1][C][C][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][=Branch2][Ring1][=N] |
O=Cc1cc(Br)cc(F)c1OC[C@@H]1C[C@H]2OCC[C@@H]2O1 | 2,163,197,408 | [O][=C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][C][C@@H1][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][O][Ring1][Branch2] |
CCCCC[C@](C)(O)N1C[C@H](O)[C@H]1C | 1,893,306,792 | [C][C][C][C][C][C@][Branch1][C][C][Branch1][C][O][N][C][C@H1][Branch1][C][O][C@H1][Ring1][Branch1][C] |
Cn1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)OC(C)(C)C)c(Br)c1Cl | 1,966,391,703 | [C][N][N][=C][Branch2][Ring1][O][C][N][C][C@@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring2][Ring1][=Branch1][Cl] |
FCC[C@H]1CCN(C2CCNCC2)C1 | 1,956,401,464 | [F][C][C][C@H1][C][C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][Ring1][O] |
CCC[C@@H](C(=O)N[C@]1(C)CCN(C(=O)c2cnn(CC)c2)C1)C(C)C | 1,379,779,033 | [C][C][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][Ring1][#C][C][Branch1][C][C][C] |
COc1ccc(C(=O)N2C[C@@H](NC(=O)CC3(C)CCCC3)C[C@H]2C)o1 | 1,413,106,604 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][#C][C][O][Ring2][Ring1][#Branch1] |
C[C@@H](Cn1cccn1)N[C@@H]1CCCN(Cc2c(F)cccc2F)C1 | 138,477,709 | [C][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C@@H1][C][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][#C] |
CCOc1cccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1 | 1,530,926,795 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Ring1] |
CCN(C[C@H]1COCCCO1)CC(C)(C)CN | 1,948,416,193 | [C][C][N][Branch1][O][C][C@H1][C][O][C][C][C][O][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][C][N] |
C=CCNCc1cn([C@@H]2CCCN(C(=O)C3CCC3)C2)nn1 | 1,185,831,758 | [C][=C][C][N][C][C][=C][N][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][N][N][=N][Ring1][P] |
CCOC(=O)c1c(NC(=O)CSc2ncc(C(=O)OC)[nH]2)sc(C(N)=O)c1C | 432,652,543 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][NH1][Ring1][=Branch2][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][=Branch1][C] |
C[C@@H]1CC[C@@]1(NC[C@H]1CC(C)(C)O1)C(=O)O | 1,903,668,198 | [C][C@@H1][C][C][C@@][Ring1][Ring2][Branch1][#C][N][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CN(CCC[C@@](C)(O)CN)C[C@H]1C[C@@H](F)C1 | 1,905,103,441 | [C][N][Branch1][=N][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1] |
Cc1cc(NC(=O)C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)cs1 | 873,684,053 | [C][C][=C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][=C][=C][S][Ring2][Ring1][#Branch2] |
CC[C@](N)(c1cc(-n2cccn2)ncn1)C1CC1 | 2,040,431,880 | [C][C][C@][Branch1][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][C][Ring1][Ring1] |