smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cc(C(=O)NCCOCC(F)F)c(C)n1Cc1ccncc1 | 351,905,443 | [C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][F][=C][Branch1][C][C][N][Ring1][S][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
C[C@@H]1CN=C(NN=CC(C)(C)[C@H](C[N+](=O)[O-])c2ccccc2)N1 | 779,794,406 | [C][C@@H1][C][N][=C][Branch2][Ring1][N][N][N][=C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][#Branch1][C][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1] |
CC(C)[C@](C)(CN)N1CC2(CCCN2C)C1 | 1,987,139,883 | [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][N][C][C][Branch1][Branch2][C][C][C][N][Ring1][Branch1][C][C][Ring1][=Branch2] |
N[C@@H]1C[C@@H]2CN(C(=O)[C@@H]3CCC34CCC4)C[C@@H]2C1 | 2,254,871,997 | [N][C@@H1][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C][C@@H1][Ring1][=C][C][Ring1][P] |
CN([C@H](CN)CC1CC1)[C@H]1CO[C@H](C2CC2)C1 | 1,941,380,684 | [C][N][Branch1][N][C@H1][Branch1][Ring1][C][N][C][C][C][C][Ring1][Ring1][C@H1][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
Cc1ncc(C[C@H](N)[C@H](C)N(C)C)s1 | 74,140,493 | [C][C][=N][C][=C][Branch1][#C][C][C@H1][Branch1][C][N][C@H1][Branch1][C][C][N][Branch1][C][C][C][S][Ring1][=N] |
C[C@H](N)[C@H]1CCN(C(=O)C(C)(C)CC(F)F)C1 | 1,971,095,774 | [C][C@H1][Branch1][C][N][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][F][C][Ring1][=C] |
Cc1cccc(C)c1CS(=O)(=O)N[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1C | 871,769,013 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][=Branch2][C] |
CC(C)CC(=O)NC[C@H]1CCCC[C@@H]1NC(=O)c1ccc(F)nc1 | 1,298,895,442 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1] |
COc1ccc2[nH]c(C(=O)N[C@H](CO)Cc3ccccc3)c(C)c2c1 | 1,860,184,737 | [C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
CCN(C)C(=O)CNCC(F)(F)CC | 700,162,412 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][Branch1][C][F][Branch1][C][F][C][C] |
C[C@@H](NC1CC(C)(C)CC(C)(C)C1)C(C)(C)NC(=O)OC(C)(C)C | 2,020,520,019 | [C][C@@H1][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C=C[C@H](CO)NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1 | 290,679,487 | [C][=C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
O=C(C[C@@H]1C=CCC1)NC[C@H]1CCCN(CCOCC2CCC2)C1 | 1,731,494,797 | [O][=C][Branch1][=Branch2][C][C@@H1][C][=C][C][C][Ring1][Branch1][N][C][C@H1][C][C][C][N][Branch1][O][C][C][O][C][C][C][C][C][Ring1][Ring2][C][Ring1][=C] |
COc1ccccc1CN1CC[C@@H]1[C@@H](C)N | 1,978,236,841 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C@@H1][Ring1][Ring2][C@@H1][Branch1][C][C][N] |
CO[C@H](C)C(=O)N(C)C[C@@H](O)CNc1snc(Cl)c1C#N | 1,124,124,234 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][C][S][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][C][#N] |
CC[C@H](O)CN(c1c(C)ccnc1CN)C1CC1 | 2,045,282,946 | [C][C][C@H1][Branch1][C][O][C][N][Branch1][=C][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][C][N][C][C][C][Ring1][Ring1] |
COc1cc(C)nc(CN2CCC[C@H]2[C@@H](C)N)c1 | 2,032,068,574 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][=C][C][N][C][C][C][C@H1][Ring1][Branch1][C@@H1][Branch1][C][C][N][=C][Ring1][S] |
COC(C)(C)Cn1c(-c2ccc(C)o2)nnc1N1CCN(CC(F)(F)C(F)F)CC1 | 1,769,516,230 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][=C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][C][Ring1][=N] |
C[C@@H]1CCC[C@H](N(C)c2nnc([C@H]3CCCO3)n2C[C@H](N2CCOCC2)C(F)(F)F)C1 | 1,612,750,798 | [C][C@@H1][C][C][C][C@H1][Branch2][Ring2][=Branch2][N][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=C] |
CCCCC(=O)N[C@H]1C[C@@H]2C[C@H]1C[C@@H]2N | 1,960,071,708 | [C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][N] |
CN(C(=O)C(C)(C)C(F)F)C1CC(NC(=O)C2(C3CC3)CC2)C1 | 1,413,598,004 | [C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][C][Ring1][=N] |
CCC1CC(CN2CCN[C@H](CC)C2=O)C1 | 2,211,677,911 | [C][C][C][C][C][Branch1][#C][C][N][C][C][N][C@H1][Branch1][Ring1][C][C][C][Ring1][Branch2][=O][C][Ring1][=C] |
COC(=O)[C@H](CC(C)C)NC1=NC[C@H](C)S1 | 43,436,800 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=N][C][C@H1][Branch1][C][C][S][Ring1][=Branch1] |
C/C=C/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(=O)c4ccccc4o3)C2)C1 | 1,839,833,222 | [C][/C][=C][/C][=C][\C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring2][C][C][O][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2] |
CC=CC[C@H](CO)NC(=O)N[C@@H](C[C@H]1CCOC1)c1ccccc1 | 2,309,614,537 | [C][C][=C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCNC(=O)c1ccnc(NCc2ccc(OC)c(OC)c2)c1 | 243,505,060 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][C] |
CN(C)[C@@H]1CCCN(c2noc(-c3ccccc3)c2C(=O)O)C1 | 1,772,702,022 | [C][N][Branch1][C][C][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring2] |
C[C@@H](CCNC(=O)c1ccc(C#N)[nH]1)Nc1ccc(C#N)nc1 | 1,098,994,774 | [C][C@@H1][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2] |
CCNCCc1ccc(CNC(=O)Cc2ccc3c(c2)CCO3)cc1 | 1,690,796,749 | [C][C][N][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] |
C[C@H](NC/C=C/CNC(=O)Cc1ccc(Cl)cc1)c1ncccn1 | 1,274,543,088 | [C][C@H1][Branch2][Ring1][#Branch1][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1] |
COC(=O)c1ncccc1[C@H]1C[C@@H](F)CCN1 | 1,952,986,823 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@@H1][Branch1][C][F][C][C][N][Ring1][#Branch1] |
CC1(N2CCN(CC3(CCN)CC3)CC2)CC1 | 2,009,282,727 | [C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][Branch1][Ring2][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring1][S] |
Cn1nc2c(c1[C@@H](N)C1(C)CCN(C(=O)OC(C)(C)C)CC1)CCC2 | 686,069,324 | [C][N][N][=C][C][=Branch2][Ring2][C][=C][Ring1][Branch1][C@@H1][Branch1][C][N][C][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][C][C][Ring2][Ring1][=Branch1] |
CCCCC(=O)N1CSC[C@@H]1C(=O)O[C@@H](C#N)COC | 857,067,088 | [C][C][C][C][C][=Branch1][C][=O][N][C][S][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][#N][C][O][C] |
Cc1cccc(C(=O)C[C@@H]2CC[C@@H](CNC(=O)OC(C)(C)C)C2)c1C | 2,027,743,769 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][C][C@@H1][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1][C] |
Cc1ccc(CC(=O)NCC2=CCN(CC[C@H]3CCOC3)CC2)s1 | 1,734,636,592 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][#Branch2][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][=N][S][Ring2][Ring1][#Branch1] |
CC[C@@H]1C[C@@H]1CCN(C)C[C@H]1C[C@H](CO)CO1 | 2,215,377,981 | [C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][N][Branch1][C][C][C][C@H1][C][C@H1][Branch1][Ring1][C][O][C][O][Ring1][#Branch1] |
Cc1sccc1CNC[C@H](F)CCN | 1,955,250,070 | [C][C][S][C][=C][C][=Ring1][Branch1][C][N][C][C@H1][Branch1][C][F][C][C][N] |
CC(C)(C[C@@H](CN)N1CC(OC(C)(C)C)C1)NC(=O)OC(C)(C)C | 708,257,636 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][C@@H1][Branch1][Ring1][C][N][N][C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COC[C@H](OC)C(=O)NC/C=C/CNC(=O)[C@@H]1CCCO1 | 1,689,216,121 | [C][O][C][C@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1] |
COc1ccccc1OCc1nnc(N(C)C[C@H]2CCCOC2)n1CCN1CCC[C@@H]1C | 1,770,500,202 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=C][Branch1][=C][N][Branch1][C][C][C][C@H1][C][C][C][O][C][Ring1][=Branch1][N][Ring1][=C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C] |
COCCCn1c(Cc2ccsc2)nnc1N1CCC(F)(F)C1 | 1,712,397,444 | [C][O][C][C][C][N][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][=N][N][=C][Ring1][O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
C=CCN1C[C@H]2CC[C@H]1[C@@H]1CN(C(=O)c3c[nH]nc3C)C[C@@H]21 | 1,087,378,870 | [C][=C][C][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C@@H1][Ring1][P][Ring1][=N] |
COc1ccccc1[C@H](NC(=O)C(=O)Nc1ccccc1C(=O)N(C)C)c1nccn1C | 915,754,970 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C] |
C[C@@H](CC(=O)O)N(C)[C@@H](C)[C@@H]1CCCNC1 | 1,991,905,743 | [C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Branch1][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
CCn1nccc1CNc1c(N)c(C)nn1CC | 2,033,268,560 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=C][Branch1][C][N][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C] |
O=C1CCN(c2nnc(CCCc3ccccc3)n2CCCN2CCOC2=O)CCN1 | 1,712,919,522 | [O][=C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][C][N][Ring2][Ring1][=C] |
O=C(Cn1cnc2ccccc21)Nc1sccc1C(=O)NC1CC1 | 189,507,423 | [O][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
COC1([C@H](N)c2c3c(nn2C)CCCC3)CCC1 | 686,040,452 | [C][O][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][N][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch2][C][C][C][Ring1][S] |
O=C(NC[C@@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1CCCC[C@H]1Cc1ccccc1 | 1,677,014,390 | [O][=C][Branch1][=C][N][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)C=CC(=O)Nc1ccc(CC(N)=O)cc1 | 2,312,257,760 | [C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] |
CCN(CCCNC(=O)[C@H]1CCC1(C)C)C[C@@H](O)c1ccccc1 | 1,731,314,737 | [C][C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCN(CC)C[C@H](C)NCCOC(F)(F)F | 84,177,945 | [C][C][N][Branch1][Ring1][C][C][C][C@H1][Branch1][C][C][N][C][C][O][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)CN(c1nnc([C@H]2CCOC2)n1Cc1ccccc1CN1CC[C@@H](O)C1)C(C)C | 1,706,492,789 | [C][C][Branch1][C][C][C][N][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][C][C][C] |
C[C@H](N[C@@H]1CCCCC1(C)C)[C@@H]1CNCCO1 | 699,644,059 | [C][C@H1][Branch1][=C][N][C@@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
COc1cc(CSC2=NC[C@H](C)N2)on1 | 705,607,914 | [C][O][C][C][=C][Branch1][=N][C][S][C][=N][C][C@H1][Branch1][C][C][N][Ring1][=Branch1][O][N][=Ring1][=N] |
CC[C@@H](CNC(=O)c1cc(C2CC2)[nH]n1)NC(=O)CC1=CCCCC1 | 1,297,495,721 | [C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][C][C][C][Ring1][=Branch1] |
Cc1cc(C(=O)N(C)C[C@@H](O)CN[C@@H](C)C(=O)N(C)C)cnn1 | 1,382,388,403 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=N][Ring2][Ring1][=Branch1] |
Cn1cc(N[C@H]2CCOCC2(C)C)nn1 | 1,929,876,756 | [C][N][C][=C][Branch1][=C][N][C@H1][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][N][=N][Ring1][=C] |
CS(=O)(=O)N1CC[C@@H](CNC(=O)Cc2csc(NC(=O)c3cccs3)n2)C1 | 510,167,741 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N][C][Ring2][Ring1][#Branch1] |
C[C@@H](Cc1ccco1)C(=O)NC[C@H]1C[C@H](NCCc2ccns2)C1 | 1,375,542,858 | [C][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][O][N][C][C][C][=C][C][=N][S][Ring1][Branch1][C][Ring1][N] |
C[C@@H]1[C@@H](N[C@@H]2CCN3CCC[C@@H]23)C[C@H]1C | 393,728,210 | [C][C@@H1][C@@H1][Branch1][=C][N][C@@H1][C][C][N][C][C][C][C@@H1][Ring1][Branch2][Ring1][Branch1][C][C@H1][Ring1][=N][C] |
CCn1nccc1N1CCC[C@@H](NC(=O)C(=O)NC[C@@H]2CCCN2C2CCCCC2)C1=O | 496,259,596 | [C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O] |
C[C@H](O)CN(CCN[C@@H](C)CCC(F)(F)F)C(=O)OC(C)(C)C | 1,935,861,963 | [C][C@H1][Branch1][C][O][C][N][Branch2][Ring1][C][C][C][N][C@@H1][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCc1ccc(N[C@H](C)CCNC(=O)OC(C)(C)C)cc1Cl | 1,928,541,031 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][Cl] |
Cc1cc(Br)cnc1C(=O)NC[C@H]1CCC[C@H]1N(C)C | 2,285,246,184 | [C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C] |
COc1ccc(Br)cc1N1CCC[C@@H](C2CNC2)C1 | 2,339,199,483 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][C][Ring1][#Branch2] |
O=C(NCc1ccnc(-n2ccnc2)c1)N1CCc2sccc2C1 | 363,379,876 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] |
COc1ccccc1[C@H](CNC(=O)C(=O)Nc1ccn(CC(F)F)n1)N1CCCCC1 | 444,504,623 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][N][=Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1] |
CCCc1nc(C(=O)N(CCN(C)Cc2nocc2C)C(C)C)co1 | 1,507,854,431 | [C][C][C][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][S][C][C][N][Branch1][C][C][C][C][=N][O][C][=C][Ring1][Branch1][C][C][Branch1][C][C][C][=C][O][Ring2][Ring1][=Branch1] |
CCO[C@@H]1COCC[C@H]1NC(=O)C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1 | 502,276,377 | [C][C][O][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C] |
COCC1(N(C)c2cnccc2CCN)CC1 | 1,951,197,807 | [C][O][C][C][Branch1][S][N][Branch1][C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][Ring1][=C] |
O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1CCC([B-](F)(F)F)CC1 | 2,223,254,863 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][B-1][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2] |
COCCCN[C@H](C)[C@H](C)NC(=O)c1ccc(-n2cccc2)cc1 | 1,282,160,666 | [C][O][C][C][C][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] |
CCc1ccccc1OCC(=O)N[C@@H](CC)C(=O)NC1CCCC1 | 1,861,802,767 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] |
O=C(C1CC2(CC2)C1)N1CCC[C@](O)(C2CC2)C1 | 618,284,087 | [O][=C][Branch1][=N][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][N][C][C][C][C@][Branch1][C][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2] |
COc1nccc(=N[C@@H]2CC[C@@H]3CCC[C@@H]32)[nH]1 | 2,247,624,416 | [C][O][C][=N][C][=C][C][=Branch1][=C][=N][C@@H1][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2][NH1][Ring1][#C] |
CC=CC(=O)NC[C@@H]1C[C@H](OC)[C@H](OC)C1 | 1,982,343,082 | [C][C][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2] |
C[C@@H](CNC(=O)OCc1ccccc1)C(=O)N[C@H]1CCc2nc(NC(=O)CN)sc2C1 | 1,814,791,192 | [C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][S][C][=Ring1][#Branch2][C][Ring1][=C] |
Cc1ncccc1CN[C@@H](CO)CNC(=O)Cc1nonc1C | 1,448,924,746 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][=N][O][N][=C][Ring1][Branch1][C] |
O=C(N[C@@H](CCNC(=O)C1(CF)CCC1)Cc1ccccc1)C1CC1 | 1,413,169,270 | [O][=C][Branch2][Ring1][S][N][C@@H1][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
COCCOCCN(Cc1ccccc1)[C@]1(C(=O)O)C[C@H]2[C@@H]1CCN2C(=O)OC(C)(C)C | 2,326,104,153 | [C][O][C][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][C@@H1][Ring1][#Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCOC(=O)C=CNCC1CCN(CC)CC1 | 1,911,718,399 | [C][C][O][C][=Branch1][C][=O][C][=C][N][C][C][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2] |
CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)CC(=O)O | 2,009,823,010 | [C][C][C@H1][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O] |
CO[C@@H](C)C(=O)N1CC[C@@H](NC(=O)CNC(=O)c2ccco2)C1 | 1,372,007,498 | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P] |
CC[C@@H]1CC[C@H](NCCCN2CC=CC2)CN1 | 1,996,566,167 | [C][C][C@@H1][C][C][C@H1][Branch1][N][N][C][C][C][N][C][C][=C][C][Ring1][Branch1][C][N][Ring1][#C] |
C[C@@H](CN)[C@H](N)c1ccc(OC(F)F)cc1 | 2,246,152,490 | [C][C@@H1][Branch1][Ring1][C][N][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Cn2ccnc2)cc1OC | 1,850,516,355 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C@@H1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][N][O][C] |
C[C@@H]1C[C@@H]1[C@H]1C[C@H]1C(=O)NCc1ccnc(N2CCSCC2)c1 | 870,986,818 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][=C][Ring1][N] |
C[C@@H]1CCCN1CCSC1CNC1 | 1,882,110,164 | [C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][S][C][C][N][C][Ring1][Ring2] |
COCCN(c1nc(OC)ccc1CBr)C1CCC1 | 2,231,350,456 | [C][O][C][C][N][Branch1][#C][C][=N][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Br][C][C][C][C][Ring1][Ring2] |
COC[C@H](C)CCN[C@@H]1CCCn2ncnc21 | 2,019,161,264 | [C][O][C][C@H1][Branch1][C][C][C][C][N][C@@H1][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Ring1][=Branch2] |
C[C@@H](NC(=O)c1coc2ccc(Cl)cc12)c1c(F)cccc1F | 1,289,091,737 | [C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] |
NC(=O)N[C@H](CO)C(=O)NCc1c(-c2ccc(F)cc2)nc2ccc(C(F)(F)F)cn12 | 1,456,288,902 | [N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][Ring2][Ring1][Ring2][Ring1][#Branch2] |
C[C@@H](C(=O)NC[C@@]1(C)CCCN(Cc2noc(C3CC3)n2)C1)C1CC1 | 1,407,291,243 | [C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][C][N][Branch1][S][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Ring1][S][C][C][C][Ring1][Ring1] |
C[C@@H](CCC(C)(C)C)C(=O)N1CC[C@H](NC(=O)c2cc[nH]n2)[C@H]1C | 1,490,074,136 | [C][C@@H1][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C@H1][Ring1][=N][C] |
O=C(O)[C@H]1CC12CCN(C[C@H]1C[C@@H](F)C1)CC2 | 2,307,288,834 | [O][=C][Branch1][C][O][C@H1][C][C][Ring1][Ring1][C][C][N][Branch1][O][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1][C][C][Ring1][N] |
CC1(C)CCC[C@]1(O)CNC(=O)C(=O)Nc1ccc2c(ccn2CCN2CCOCC2)c1 | 478,909,761 | [C][C][Branch1][C][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=C][N][Ring1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P] |
NC1([C@@H]2N[C@@H](C(F)(F)F)CO2)CCCCC1 | 1,902,151,169 | [N][C][Branch2][Ring1][C][C@@H1][N][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][O][Ring1][=Branch2][C][C][C][C][C][Ring1][#C] |