smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN(Cc1cnoc1)Cc1cccn1C | 1,961,389,203 | [C][N][Branch1][=Branch2][C][C][C][=N][O][C][=Ring1][Branch1][C][C][=C][C][=C][N][Ring1][Branch1][C] |
C=CCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1cscn1 | 1,796,244,544 | [C][=C][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][=N][Ring1][Branch1] |
CC[C@H](N)C[S@](=O)CCC(F)(F)F | 88,073,347 | [C][C][C@H1][Branch1][C][N][C][S@][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F] |
N#Cc1cc(C(=O)N2CC[C@@H](NC(=O)c3cccc(O)n3)C2)c[nH]1 | 939,892,913 | [N][#C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][C][Ring1][#C][=C][NH1][Ring2][Ring1][=Branch1] |
C[C@@H]1CN(C2CCOCC2)CCN1c1nnc(C2CCC2)n1CC(F)(F)Br | 1,712,842,685 | [C][C@@H1][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][N][Ring1][N][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C][Branch1][C][F][Branch1][C][F][Br] |
CNC1(C(=O)N[C@@H](C)[C@@H]2CCCOC2)CCC1 | 389,075,958 | [C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][C][C][Ring1][#C] |
CCN[C@H]1CCN(C[C@H]2CCC(F)(F)C2)C1=O | 1,950,233,505 | [C][C][N][C@H1][C][C][N][Branch1][#C][C][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][Ring1][=N][=O] |
C1CC[C@H](CN2C[C@@H]3CSC[C@H]3C2)CNC1 | 711,532,709 | [C][C][C][C@H1][Branch1][=C][C][N][C][C@@H1][C][S][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][N][C][Ring1][S] |
Nc1cc2c(cc1NCc1ncccc1Br)OCCO2 | 1,927,104,743 | [N][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Br][O][C][C][O][Ring1][P] |
CCOC(=O)c1ncc(COC(=O)C2(CC)CCOCC2)s1 | 869,468,612 | [C][C][O][C][=Branch1][C][=O][C][=N][C][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][O][C][C][Ring1][Branch2][S][Ring1][P] |
COC1(CC(=O)[C@@H]2CCCS2(=O)=O)CCC1 | 1,939,722,446 | [C][O][C][Branch1][P][C][C][=Branch1][C][=O][C@@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][C][C][Ring1][=C] |
Cc1ccc(Cl)c(O[C@H](C)C(=O)Nc2ccccc2CN(C)C(=O)c2cccs2)c1 | 606,241,212 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][Ring1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=N] |
COc1ccc(Br)c(C[C@H](O)[C@@H]2CCCN[C@@H]2C)c1 | 686,715,718 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][#C][C][C@H1][Branch1][C][O][C@@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C][=C][Ring1][P] |
NCC1(F)CC([C@H](O)Cc2cccc(F)c2)C1 | 1,998,072,687 | [N][C][C][Branch1][C][F][C][C][Branch1][P][C@H1][Branch1][C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C] |
C[C@@H](CCNC(=O)CO[C@@H]1CCOC1)NC(=O)c1cc(C#N)c[nH]1 | 1,076,517,974 | [C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][C][O][C@@H1][C][C][O][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1] |
COc1ccc(CN2CC[C@@H]3CN(C)C[C@H]32)cn1 | 644,735,626 | [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][=N][Ring1][S] |
C[C@@H]1C[C@@H]1Oc1cc(N)ccc1C(=O)N(C)C | 1,947,056,096 | [C][C@@H1][C][C@@H1][Ring1][Ring1][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] |
C=CCON1C(=O)CN(Cc2cc(OC)cc(OC)c2)C1=O | 842,253,730 | [C][=C][C][O][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][P][=O] |
C[C@@]1(Cc2cccc3ccccc23)CCCN1C(=O)[C@@H]1CNCCO1 | 662,936,616 | [C][C@@][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][N][Ring1][S][C][=Branch1][C][=O][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
NC[C@@H](Cc1cc(Br)ccc1F)c1ccccc1Cl | 93,179,558 | [N][C][C@@H1][Branch1][=C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
Cc1ccc(C(=O)N2CC[C@H]([C@H]3CCCO3)C2)cc1S(=O)(=O)NCc1ccccc1 | 1,651,583,396 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](C)CNCCCN(C)C(=O)c1cn(-c2ccccc2)cn1 | 1,716,542,578 | [C][C][C@H1][Branch1][C][C][C][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][O] |
COc1ccc(CC(=O)N2CC3(CCCN3C(=O)c3[nH]nc4ccncc34)C2)c([N+](=O)[O-])c1 | 1,843,281,467 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH1][N][=C][C][=C][N][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#C] |
O=C(NC[C@H]1CC2(CCC2)CO1)c1nscc1Br | 894,399,871 | [O][=C][Branch1][P][N][C][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][O][Ring1][Branch2][C][=N][S][C][=C][Ring1][Branch1][Br] |
CC[C@H](O)[C@H](C)N[C@H](C)CCCOC | 395,454,347 | [C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][C][C][O][C] |
COC[C@H]1C[C@@H]1CNC[C@@]12CC[C@@H](CN1)C2 | 1,992,397,024 | [C][O][C][C@H1][C][C@@H1][Ring1][Ring1][C][N][C][C@@][C][C][C@@H1][Branch1][Branch1][C][N][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@@H](NC(=O)N(C)C[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(Oc2cccnc2)cc1 | 514,165,198 | [C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N] |
CC(=O)c1ccc(N2CC=C[C@@H]2CO)c(C)c1 | 2,217,348,765 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][C@@H1][Ring1][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=C] |
Cc1nccn1CCCN[C@H](C)c1ncon1 | 699,660,374 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][N][C@H1][Branch1][C][C][C][N][=C][O][N][=Ring1][Branch1] |
C[C@@H]1OCC[C@H]1N[C@@]1(C(=O)O)CC[C@@]2(C)C[C@H]21 | 2,306,692,189 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@][Branch1][C][C][C][C@H1][Ring1][Ring2][Ring1][#Branch2] |
COC1CC2(C1)C[C@H]2NC(=O)C[C@H](N)C(C)C | 1,941,396,974 | [C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][Branch1][C][C][C] |
COc1ccc(=N)[nH]c1N1CC[C@H]2CCO[C@@H]2C1 | 2,065,202,788 | [C][O][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1][N][C][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][=Branch2] |
C[C@H](N[C@H](C)C(=O)Nc1ccc2nc(O)[nH]c2c1)c1ccc(-c2ccc(Cl)cc2)s1 | 1,307,663,351 | [C][C@H1][Branch2][Ring1][O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][N] |
CCCn1ncnc1[C@@H](N)[C@H](O)C1CC(C)C1 | 1,998,421,413 | [C][C][C][N][N][=C][N][=C][Ring1][Branch1][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C][C][C][Branch1][C][C][C][Ring1][Branch1] |
Cc1c([C@H](N)C(C)(C)n2cc(NC(=O)OC(C)(C)C)cn2)cnn1C | 2,028,738,540 | [C][C][=C][Branch2][Ring2][Ring1][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][=N][C][=N][N][Ring2][Ring1][#Branch1][C] |
CCN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)nnc1N1C[C@H](O)CC2(CCCC2)C1 | 1,695,496,656 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C@H1][Branch1][C][O][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][O] |
CCCCN(Cc1noc(-c2cncc(C)c2)n1)Cc1ccccc1O | 829,516,358 | [C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][O][C][Branch1][N][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
CC[C@@H](CNC(=O)C1(CCF)CC1)NC(=O)c1c(C)oc(C)c1C | 1,390,565,079 | [C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C] |
CCc1ccnc(CNC(=O)c2cccc(N)c2Br)c1 | 1,912,398,073 | [C][C][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Br][=C][Ring2][Ring1][C] |
COC(=O)CN(Cc1cc(Cl)ccc1O)Cc1cc(OC)c(OC)cc1SC | 769,382,538 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][S][C] |
CN=c1cc(C)cc(NC[C@@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)[nH]1 | 2,005,784,484 | [C][N][=C][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch2][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][NH1][Ring2][Ring1][=Branch1] |
C[S@@](=O)C1(CNC(=O)N2CCOC[C@@H](C(=O)O)C2)CC1 | 700,381,757 | [C][S@@][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C][C][Ring1][P] |
CC(C)(F)[C@@H](N)C(=O)NC[C@@H]1CC12CCCC2 | 2,005,933,154 | [C][C][Branch1][C][C][Branch1][C][F][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1] |
Cn1nc(Cl)c2c([C@@H](N)CCO)cccc21 | 211,253,001 | [C][N][N][=C][Branch1][C][Cl][C][=C][Branch1][Branch2][C@@H1][Branch1][C][N][C][C][O][C][=C][C][=C][Ring1][O][Ring1][#C] |
CCO[C@@H]1CCCC[C@@H]1Nc1nccc(O)n1 | 2,017,527,161 | [C][C][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1] |
N[C@H](CC(F)(F)F)[C@@H](O)C[C@@H]1CCOC1 | 1,960,821,471 | [N][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][C][O][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CCO[C@@H](C(=O)N1C[C@@H](C)[C@H](CNCC#CCOC)C1)C1CC1 | 1,106,139,218 | [C][C][O][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][=Branch2][C][N][C][C][#C][C][O][C][C][Ring1][=C][C][C][C][Ring1][Ring1] |
C[C@H](N1C[C@@H]2C[C@H](C(=O)O)[C@@H](C2)C1)C(C)(C)O | 2,020,416,501 | [C][C@H1][Branch2][Ring1][=Branch1][N][C][C@@H1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][O][C][Branch1][C][C][Branch1][C][C][O] |
CC(C)[C@@H](CNC(=O)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1)N1CCOCC1 | 493,950,609 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] |
C[C@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Cl)cc1 | 1,862,129,171 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CNC1CC(C(=O)N[C@@H](C)C(C)(C)C(F)F)C1 | 2,017,798,287 | [C][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F][C][Ring1][#C] |
NC[C@@H]1[C@@H]2C[C@H]1N(C(=O)C1CC(CC3CC3)C1)C2 | 2,311,884,723 | [N][C][C@@H1][C@@H1][C][C@H1][Ring1][Ring2][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C][Ring1][#C] |
C[C@H]1CNC[C@@H](C)[C@@H]1N(C)[C@H](C)CF | 2,241,710,392 | [C][C@H1][C][N][C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][N][Branch1][C][C][C@H1][Branch1][C][C][C][F] |
CCCn1nnnc1CNC[C@H](C)NC(=O)[C@@H]1CCCN1C | 1,401,670,939 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C] |
C=CCn1c(C)cc(C(=O)Cn2cnc(N)c(C)c2=O)c1C | 357,013,213 | [C][=C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][C][N][=C][Branch1][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring1][C][C] |
COc1ccccc1OCC(=O)NNC(=O)[C@@H]1C[C@H](C)CC(C)(C)C1 | 183,507,038 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] |
CC(C)Cc1nnc(N2CCN(CCN3[C@@H](C)CC[C@@H]3C)CC2)n1Cc1cnnn1C | 1,302,966,090 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][C][N][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][#C][N][Ring2][Ring1][Ring2][C][C][=C][N][=N][N][Ring1][Branch1][C] |
COc1ccc(NS(=O)(=O)c2cc(NC(=O)C(C)(C)c3cnn(C)c3)ccc2C)cc1 | 542,292,202 | [C][O][C][=C][C][=C][Branch2][Ring2][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][=N] |
CC[C@H](SC)C(=O)N1CC[C@](C)(CNC(=O)C2CC(C)(C)C2)C1 | 1,379,836,190 | [C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][S] |
C[C@@H]1C[C@@H]1OC[C@@H](O)C1CCOCC1 | 1,907,287,732 | [C][C@@H1][C][C@@H1][Ring1][Ring1][O][C][C@@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1] |
CCOC(=O)O[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C)cc(OC)c1 | 1,799,451,599 | [C][C][O][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
O=C(Nc1nccc(Br)n1)[C@]1(O)CCNC[C@@H]1O | 2,259,418,244 | [O][=C][Branch1][=N][N][C][=N][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][C@][Branch1][C][O][C][C][N][C][C@@H1][Ring1][#Branch1][O] |
Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCN(C(=O)Cc4ccccc4)C3)CC2)cc1C | 1,235,459,662 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][C] |
Cc1cc([C@]2(O)[C@H](C)[C@H]3OCC[C@H]32)cc(C)n1 | 2,216,618,840 | [C][C][=C][C][Branch2][Ring1][C][C@][Branch1][C][O][C@H1][Branch1][C][C][C@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2][=C][C][Branch1][C][C][=N][Ring1][S] |
CCC(CC)NC(=O)c1nnc(N2CCO[C@H](c3nnc(C)o3)C2)n1C[C@](C)(O)CC | 1,545,934,845 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C][O][C@H1][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][N][N][Ring1][P][C][C@][Branch1][C][C][Branch1][C][O][C][C] |
COC[C@H](NC(=O)NC[C@](C)(O)C1CCCCC1)c1ccc(C)o1 | 189,417,643 | [C][O][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] |
C[C@H](CN=c1[nH]cnc(F)c1F)[C@@H]1CCCO1 | 2,024,895,701 | [C][C@H1][Branch1][#C][C][N][=C][NH1][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][F][C@@H1][C][C][C][O][Ring1][Branch1] |
C[C@H](N)[C@H](c1ccc(Cl)s1)N(C)Cc1ccc(Cl)cc1 | 43,253,199 | [C][C@H1][Branch1][C][N][C@H1][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
OCc1coc(N[C@@H]2COC[C@H]2CC2CC2)n1 | 1,996,388,873 | [O][C][C][=C][O][C][Branch1][#C][N][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][C][C][C][Ring1][Ring1][=N][Ring1][#C] |
CCCN[C@H](C1=COCC1)[C@]1(O)C2C[C@@H]3C1[C@@H]3C2 | 1,916,953,712 | [C][C][C][N][C@H1][Branch1][Branch2][C][=C][O][C][C][Ring1][Branch1][C@][Branch1][C][O][C][C][C@@H1][C][Ring1][=Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
COC[C@@H]1CCCCN1C[C@@H]1CCC[C@H]1CO | 2,026,624,254 | [C][O][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][O] |
C[C@H](CCCCNCCNS(C)(=O)=O)NC(=O)C#CC1CC1 | 1,170,673,422 | [C][C@H1][Branch1][P][C][C][C][C][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1] |
COCc1cc(F)ccc1[C@@H](N)COCCNC(=O)OC(C)(C)C | 2,025,714,298 | [C][O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][N][C][O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ncc(CN(C)CCNC(=O)[C@@H]2Cc3ccc(Cl)cc32)s1 | 1,437,553,032 | [C][C][=N][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=Branch2][S][Ring2][Ring1][=Branch1] |
CCOC(=O)c1cccc(-c2ncc(C)n2C)n1 | 259,755,931 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][=N][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=N][Ring1][=N] |
CCN[C@H](c1c[nH]nn1)c1cc(F)ccc1F | 158,900,113 | [C][C][N][C@H1][Branch1][Branch2][C][=C][NH1][N][=N][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] |
CN[C@H](c1cc(C)co1)c1cc(C)ccc1NC(=O)OC(C)(C)C | 716,178,141 | [C][N][C@H1][Branch1][O][C][=C][C][Branch1][C][C][=C][O][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](NC=O)C(=O)N[C@@H]1CCc2nc(NC(=O)c3csc(C(F)(F)F)n3)sc2C1 | 1,820,826,377 | [C][C@@H1][Branch1][Ring2][N][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][S][C][=Ring1][P][C][Ring2][Ring1][Branch1] |
COc1cccc([C@H](NN)c2cccc(O)c2)n1 | 2,061,296,366 | [C][O][C][=C][C][=C][C][Branch1][P][C@H1][Branch1][Ring1][N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring1][S] |
CCCn1nnnc1C[C@@H]1CC[C@@H]2NCC[C@H]2C1 | 2,027,445,972 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][C@@H1][C][C][C@@H1][N][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2] |
C1C[C@H]2CNC[C@@H](C1)N2[C@@H]1C[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1 | 2,312,370,164 | [C][C][C@H1][C][N][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C@@H1][C][C@H1][C@@H1][Ring1][Ring2][C@@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CN(CCCNc1nc(C#N)c(Cl)s1)C(=O)c1cn[nH]c1 | 1,109,399,886 | [C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][C][Cl][S][Ring1][Branch2][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1] |
O[C@@]1(Cn2c(Cc3ccncc3)nnc2N2CCC[C@@H](OCC(F)(F)F)C2)CCOC1 | 1,556,039,399 | [O][C@@][Branch2][Ring2][Branch2][C][N][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][C][C@@H1][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N][C][C][O][C][Ring2][Ring1][=C] |
CC[C@H](NC(C)=O)C(=O)NCCCN(C)C(=O)c1ncn(C)n1 | 1,577,404,950 | [C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
COc1cccc(C(=O)N2CC[C@H](NC(=O)[C@H](C)C#N)C2)c1 | 1,385,727,672 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][Ring1][N][=C][Ring2][Ring1][Ring2] |
CN[C@H]1CN(C(=O)c2ccc(Br)cc2F)C(C)(C)C1 | 2,115,367,449 | [C][N][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][Branch1][C][C][C][Ring1][P] |
C[C@H]1CC(C)(C)C[C@@]1(NC1CSC1)C(=O)O | 1,903,631,499 | [C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@@][Ring1][#Branch1][Branch1][Branch2][N][C][C][S][C][Ring1][Ring2][C][=Branch1][C][=O][O] |
C[C@H](CN(C)C(=O)COc1ccccc1)NC(=O)CC1CC(C)(C)C1 | 1,383,829,397 | [C][C@H1][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1] |
Cc1cc(N(C)[C@H]2CCN(C(=O)c3ccn(C)n3)C2)c(C#N)cn1 | 1,056,927,273 | [C][C][=C][C][Branch2][Ring1][N][N][Branch1][C][C][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][=N][=C][Branch1][Ring1][C][#N][C][=N][Ring2][Ring1][#Branch1] |
CCC[C@@H]1CN(Cc2cc(OC)ccn2)CCN1 | 2,052,992,397 | [C][C][C][C@@H1][C][N][Branch1][=C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][Ring1][Branch2][C][C][N][Ring1][#C] |
COC(=O)c1cccc(C#Cc2cccc(NC(=O)N[C@H]3CCCN(CCO)C3=O)c2)c1 | 473,664,294 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][N] |
Cc1nnnn1/C(=C\c1ccc(F)cc1)C(=O)NCc1ccnc(OCCN(C)C)c1 | 762,725,376 | [C][C][=N][N][=N][N][Ring1][Branch1][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][=C][Ring1][N] |
CCCNCC[C@H](C)N(C)CCCN(C)C | 82,543,883 | [C][C][C][N][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C] |
CCC1(C(=O)N(C)[C@H](CNC(=O)/C=C\c2ccc[nH]2)C2CC2)CCC1 | 1,679,846,678 | [C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][NH1][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring2][Ring1][#Branch1] |
O=C(NC/C=C/CNC(=O)[C@@H]1CCCc2ccccc21)c1ccoc1 | 1,533,376,735 | [O][=C][Branch2][Ring1][=Branch2][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][=C][O][C][=Ring1][Branch1] |
CO[C@@H]1CC[C@@H]2OCCN(S(=O)(=O)c3cc(Cl)ccc3OCC3CCC3)[C@H]2C1 | 468,791,278 | [C][O][C@@H1][C][C][C@@H1][O][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][C][Ring1][Ring2][C@H1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][#Branch2] |
O=C(c1occc1Cl)N1CCC[C@H]1CNCCC[C@@H]1CCOC1 | 1,569,554,175 | [O][=C][Branch1][=Branch2][C][O][C][=C][C][=Ring1][Branch1][Cl][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1] |
Fc1ccc2nc(S)n([C@H]3CC[C@@H]4C[C@@H]4C3)c2c1Br | 1,917,437,465 | [F][C][=C][C][=C][N][=C][Branch1][C][S][N][Branch1][N][C@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C][Ring1][=N][=C][Ring1][P][Br] |
CCc1ccc([C@@H]2C(C(=O)NCc3nc4ccccc4[nH]3)=C(N)Oc3c2c(C)nn3C)cc1 | 1,864,747,860 | [C][C][C][=C][C][=C][Branch2][Ring2][N][C@@H1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Branch1][C][N][O][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][#C] |
COc1cc(C2=NC(C)(C)C(=O)N2)ccc1O | 234,910,939 | [C][O][C][=C][C][Branch1][P][C][=N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][C][=C][Ring1][=C][O] |