smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(NCC1CCCCC1)N1CCC[C@@H](CNC(=O)C(F)(F)F)C1 | 811,990,759 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C] |
CCCC(=O)NC[C@H](CO)NC(=O)[C@H]1CCc2nncn2CC1 | 1,370,642,274 | [C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][#Branch2] |
Cn1cnc([C@@H](N)C[C@@H]2CO[C@]3(C)C[C@H]2C3)n1 | 2,300,552,703 | [C][N][C][=N][C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][N][C][C@@H1][C][O][C@][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1][=N][Ring1][S] |
C[C@H](c1ccccc1)[C@H](NCC(=O)NC1CCN(C(=O)C2CCCCC2)CC1)C(N)=O | 428,864,789 | [C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][C][N][=O] |
CCSc1cc(CNC(=O)c2ccsc2NC(=O)c2ccccc2Cl)ccn1 | 779,307,551 | [C][C][S][C][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=N][Ring2][Ring1][=Branch2] |
CC[C@H](C(=O)O)N(C)C[C@H]1CCO[C@H](C)C1 | 1,977,206,603 | [C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][C@H1][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CCNS(=O)(=O)CCNC(=O)N[C@@](C)(C(=O)O)C1CC1 | 227,398,895 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1] |
COC(=O)[C@@H]1CN(C(=O)C(=O)NCc2ccc(N(C)C)cc2)CCO1 | 1,325,391,066 | [C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][O][Ring2][Ring1][Branch1] |
CC[C@@H](C)c1nnc(N(CCOC)Cc2ccco2)n1CC1(O)CC1 | 1,454,807,912 | [C][C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][S][N][Branch1][Branch1][C][C][O][C][C][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][S][C][C][Branch1][C][O][C][C][Ring1][Ring2] |
Cc1sc(CN[C@H](C)c2cccc(O)c2)c(Br)c1C | 2,229,227,304 | [C][C][S][C][Branch2][Ring1][C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Branch1][C][Br][C][=Ring1][P][C] |
Cc1nc([C@@H]2CCN(C(=O)NCCCOC3CCCCC3)C2)no1 | 913,941,898 | [C][C][=N][C][Branch2][Ring1][=N][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][#Branch1] |
CN(C)Cc1ccsc1C(=O)Nc1ccc2[nH]ccc(=O)c2c1 | 1,641,962,894 | [C][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O] |
CN(C[C@H]1CCCCN1C(=O)CCC(F)F)C(=O)Cc1ccco1 | 1,428,690,127 | [C][N][Branch2][Ring1][Branch1][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1] |
CN1[C@H](CNC(=O)c2occc2C(=O)O)CCS1(=O)=O | 2,145,349,952 | [C][N][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][S][Ring1][P][=Branch1][C][=O][=O] |
CCc1ccccc1CC(=O)N(C)CCN(C)C(=O)C=C1CCC1 | 1,357,197,666 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2] |
CC[C@H](C)[C@@H](N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](O)CCNC(=O)OC(C)(C)C | 1,800,166,835 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][N][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@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCC[C@@H]1CCC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O | 534,791,578 | [C][C][C][C@@H1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][#Branch2][=O] |
CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1C(=O)c1ccc2nncn2c1 | 686,865,758 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] |
Oc1cccc(CNC[C@]23CC[C@@H]2CCCN3Cc2ccccc2)c1O | 2,089,365,983 | [O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][C@][C][C][C@@H1][Ring1][Ring2][C][C][C][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][O] |
COC[C@@]1(CNC(=O)C2(O)CC2)CC=CCC1 | 2,301,919,085 | [C][O][C][C@@][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][Ring1][Ring2][C][C][=C][C][C][Ring1][=C] |
O=C(NC1(CN[C@@H]2CCNC2=O)CCCCC1)c1cnon1 | 1,422,684,881 | [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][O][C][N][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][C][C][C][C][Ring1][=C][C][C][=N][O][N][=Ring1][Branch1] |
Cc1cc([C@H](O)[C@H]2C(F)(F)C23CCCC3)ccc1Br | 1,876,846,582 | [C][C][=C][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch1][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][P][Br] |
C[C@H](CNCC[C@H]1CCCO1)NC(=O)c1cc2cc(F)ccc2[nH]1 | 1,497,871,991 | [C][C@H1][Branch1][N][C][N][C][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] |
C[C@H]1CCC[C@H]1N1CCC2(CC1)CNC(=O)N2 | 2,008,439,218 | [C][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Ring1][Branch2] |
CCNC(=O)C1(CNC(=O)C(=O)NCc2ccc(C#N)cc2)CCC1 | 1,345,746,444 | [C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][C][Ring2][Ring1][Ring2] |
CO[C@](C)(CNC[C@@H]1C=C[C@@H]1CO)C1CC1 | 1,898,176,117 | [C][O][C@][Branch1][C][C][Branch1][N][C][N][C][C@@H1][C][=C][C@@H1][Ring1][Ring2][C][O][C][C][C][Ring1][Ring1] |
CO[C@H](C)C(=O)N1CC2(CCC2)CC[C@@H]1CN | 1,946,658,867 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][C][C@@H1][Ring1][=Branch2][C][N] |
Cc1nc2c(c(C)c1C)CCCN2C(=O)c1cn(-c2ccncc2)nn1 | 1,849,141,383 | [C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=N][Ring1][O] |
CNCc1cc(C)ccc1N1CC(n2ccc(Br)n2)C1 | 2,361,648,869 | [C][N][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][Branch1][O][N][C][=C][C][Branch1][C][Br][=N][Ring1][=Branch1][C][Ring1][#Branch2] |
CN(CCCC(=N)NO)CC1[C@@H]2CCC[C@@H]12 | 1,937,649,491 | [C][N][Branch1][#Branch2][C][C][C][C][=Branch1][C][=N][N][O][C][C][C@@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1] |
O=C(NCCc1c[nH]c2ccccc12)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 | 503,524,647 | [O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S] |
OC[C@@H]1CCCN(Cc2cccnn2)CC1 | 1,139,969,849 | [O][C][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=C] |
C[C@H](CCCN)C(=O)c1ccnn1CC1CC1 | 687,067,664 | [C][C@H1][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1] |
CCOCCC(=O)NC[C@@H](NC(=O)[C@H]1CCC(C)=C(C)C1)C(C)C | 1,746,790,782 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][C][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][C][C] |
CN(OCC(F)(F)F)C(=O)c1ccn(CCc2ccccc2)n1 | 530,258,071 | [C][N][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N] |
C=CC(C)(C)C(=O)NC[C@H](C)Nc1nc(C)nc(N(C)C)n1 | 1,098,188,717 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=N][C][Branch1][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2] |
O=C(NC1CC1)N1CCCC[C@@H](F)C1 | 1,191,460,435 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][C][C][C][C][C@@H1][Branch1][C][F][C][Ring1][Branch2] |
Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)Cc1ccc(Br)c(Cl)c1 | 682,477,486 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2] |
C#Cc1ccc(C(=O)NCC2(O)CCN(C(=O)CC3CC3)CC2)nc1 | 1,074,406,854 | [C][#C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][C][Ring1][=N][N][=C][Ring2][Ring1][#Branch1] |
CC[C@](SCCN)(C(=O)O)[C@@H](C)CN(C)C | 1,904,729,675 | [C][C][C@][Branch1][Branch1][S][C][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C] |
Cc1ccc(N(C(=O)CN(C)CCCN2CCN(C)CC2)[C@H]2C=CS(=O)(=O)C2)cc1C | 778,952,964 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C@H1][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][C] |
CCOc1ccc(OCC)c(NC(=O)CN2[C@H](C)COC[C@H]2C)c1 | 120,894,434 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C@H1][Branch1][C][C][C][O][C][C@H1][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] |
CO[C@H](CN)CCN(C)C1CC2(CCC2)C1 | 1,978,802,716 | [C][O][C@H1][Branch1][Ring1][C][N][C][C][N][Branch1][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1] |
CCCc1nc(CN2C[C@@H](NC(=O)CC3(C)CC3)C(C)(C)C2)no1 | 1,485,572,725 | [C][C][C][C][=N][C][Branch2][Ring1][#C][C][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C][=N][O][Ring2][Ring1][Branch1] |
CC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]1(OCCCOC)C(=O)O | 1,999,925,259 | [C][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@][Ring1][=N][Branch1][#Branch1][O][C][C][C][O][C][C][=Branch1][C][=O][O] |
C[C@](CN)(CCS(C)(=O)=O)N1CC[C@@H]2OCCO[C@@H]2C1 | 2,160,806,863 | [C][C@][Branch1][Ring1][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][C][C@@H1][O][C][C][O][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
Cc1nc(NC(=O)CC(C)(C)CN)oc1C | 2,245,939,825 | [C][C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][N][O][C][=Ring1][=C][C] |
CCN(CCO)c1ccc([C@@H](C)O)cc1F | 37,900,347 | [C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=C][Ring1][=Branch2][F] |
CN1CCN(c2ccc(NC(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)cc2)CC1 | 61,445,562 | [C][N][C][C][N][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][S] |
CCCN(CC(C)C)CC1(OC)CNC1 | 1,917,738,988 | [C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][Ring1][O][C][C][N][C][Ring1][=Branch1] |
C[C@H]1CCN(c2cc(Br)ccc2C(=N)NO)C[C@@H]1F | 2,095,935,625 | [C][C@H1][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=N][N][O][C][C@@H1][Ring1][P][F] |
CCO[C@]1(c2nnc(N3CC[C@](C)(C(=O)NC)C3)n2CCc2nnc(C)s2)CCOC1 | 1,728,785,732 | [C][C][O][C@][Branch2][Ring2][=Branch2][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][C@][Branch1][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring1][#Branch2][N][Ring1][#C][C][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][O][C][Ring2][Ring1][N] |
C#CCN1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cnco3)C2)CC1 | 1,018,369,277 | [C][#C][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] |
COc1ccccc1Cc1nnc(N2C[C@H](OC)C(C)(C)C2)n1CCc1nccs1 | 1,697,578,547 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch2][Ring1][C][N][C][C@H1][Branch1][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][N][Ring1][=C][C][C][C][=N][C][=C][S][Ring1][Branch1] |
C=C(C)CCNC1CC(CNC(=O)[C@H](C)NS(=O)(=O)CC)C1 | 1,100,351,075 | [C][=C][Branch1][C][C][C][C][N][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][S] |
O=C1CC[C@@H](C(=O)Nc2c(-c3ccccc3)nc3ccccn23)CCN1 | 847,303,606 | [O][=C][C][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1][C][C][N][Ring2][Ring1][=Branch2] |
COC(OC)[C@H](C)N(C)[C@H]1CCNC[C@H](C)C1 | 2,020,717,227 | [C][O][C][Branch1][Ring1][O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C@H1][C][C][N][C][C@H1][Branch1][C][C][C][Ring1][Branch2] |
CN1CCCN(c2ccc(NC(=O)C(=O)N[C@@H]3CCCC[C@@H]3N3CCOCC3)cc2)CC1 | 764,273,976 | [C][N][C][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C] |
C=CCCC(=O)N[C@H]1CCN(CC(F)(F)C(F)F)C[C@@H]1O | 1,099,724,982 | [C][=C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][C@@H1][Ring1][=N][O] |
CCN1C(=O)C[C@H](C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)[C@@H]1c1cccc(C)c1 | 1,637,424,641 | [C][C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring1][#C][C@@H1][Ring2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
CC(=O)NC(C)(C)C(=O)NC[C@@H]1CCN(C(=O)c2cnn3ncccc23)[C@@H]1c1cccnc1 | 1,803,591,600 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=N][N][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COC[C@@H]1CCO[C@@H]1c1nnc(N(C)C[C@H]2CCOC2)n1CCc1c(C)cccc1C | 1,771,286,230 | [C][O][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=N][N][=C][Branch1][=N][N][Branch1][C][C][C][C@H1][C][C][O][C][Ring1][Branch1][N][Ring1][=N][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] |
C[C@@H]1C[C@](N)(c2cnc3cccnn23)CCS1 | 2,004,712,319 | [C][C@@H1][C][C@][Branch1][C][N][Branch1][=C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][C][S][Ring1][S] |
C#CCN1CC(N(CC)C(=O)[C@H]2CCCC[C@H]2n2cccn2)C1 | 950,531,900 | [C][#C][C][N][C][C][Branch2][Ring1][=Branch2][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][Ring2][Ring1][Ring2] |
O=C(CCCC1CC1)[C@@]1(O)CCN[C@H]1C1CC1 | 2,014,679,265 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Ring1][C@@][Branch1][C][O][C][C][N][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
C=CC1CCN(C(=O)c2c(C)oc(C)c2S(N)(=O)=O)CC1 | 600,417,767 | [C][=C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring2][Ring1][Ring1] |
C[C@@H]1CCNC(=O)[C@@H]1CN[C@@H]1C[C@@H]2CCC[C@H]21 | 1,997,089,601 | [C][C@@H1][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][N][C@@H1][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1] |
COCCNC[C@@H](C)Cc1cnc(Cl)n1C | 696,532,485 | [C][O][C][C][N][C][C@@H1][Branch1][C][C][C][C][=C][N][=C][Branch1][C][Cl][N][Ring1][=Branch1][C] |
C[C@@H](CN1CCOC2(CCCC2)C1)C(=N)NO | 1,947,271,089 | [C][C@@H1][Branch2][Ring1][C][C][N][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][=Branch1][C][=N][N][O] |
Cc1nnc(CC(=O)NC[C@@H](C)NC(=O)c2c(C)cnn2C)o1 | 1,408,132,264 | [C][C][=N][N][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C][O][Ring2][Ring1][=Branch1] |
CN(Cc1ccc(Cl)c(Br)c1F)C[C@H]1CC1(C)C | 2,047,949,106 | [C][N][Branch1][P][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][F][C][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CN(CCOc1cccc(Cl)c1)c1nnc([C@H]2CCC(=O)N2)n1Cc1ncn(C)n1 | 1,729,552,664 | [C][N][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Ring1][O][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
COC(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)N[C@H]1CCc3c(C)cccc31)C2 | 496,114,397 | [C][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
CCc1nn([C@H]2CCOC2)c(CN)c1Cl | 2,069,822,290 | [C][C][C][=N][N][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][C][Branch1][Ring1][C][N][=C][Ring1][N][Cl] |
COc1nc(C(=O)N(C)CCNCc2cc3ccccc3s2)co1 | 1,266,788,867 | [C][O][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][O][Ring2][Ring1][=Branch1] |
CCOc1cc(C(=O)N[C@@H]2C(=O)N(C)Cc3ccccc32)ccc1C | 623,273,464 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][C] |
C[C@H](C#N)C(=O)N1CC[C@](O)(CNC(=O)c2ccc(C3CC3)cn2)C1 | 1,040,536,350 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][O][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
CCOc1ccc(Nc2ncc(CO)cn2)cn1 | 2,039,945,235 | [C][C][O][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][Branch1][Ring1][C][O][C][=N][Ring1][Branch2][C][=N][Ring1][#C] |
CCc1ncoc1C(=O)N[C@H]1C[C@H](CNC(=O)C[C@H](C)C(C)(C)C)C1 | 1,427,305,526 | [C][C][C][N][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
CC(C)C(=O)NCCCN[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C | 378,398,703 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][C] |
CCN(C)[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cc([N+](=O)[O-])ccc3F)C2)C1 | 1,839,638,269 | [C][C][N][Branch1][C][C][C@@H1][Branch1][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][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][F][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2] |
CCN(CCNCc1ccc(CO)cc1)C(=O)C[C@@H]1C=CCCC1 | 1,732,780,885 | [C][C][N][Branch1][P][C][C][N][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][C][Ring1][=Branch1] |
CCn1nccc1C(=O)N1CC[C@@]2(CN(C(=O)CCC#N)CCN2C(=O)OCc2ccccc2)C1 | 1,828,923,011 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][S][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][C][C][#N][C][C][N][Ring1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2] |
Cc1n[nH]cc1C(=O)NCCOCCCNc1cnc(C#N)cn1 | 1,115,432,764 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][C][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
Cc1nccn1CCOC(=O)[C@@H]1CCC(=O)N1C(=O)CN(C)C | 1,857,290,855 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C] |
CN(c1ncc(C#N)cc1F)[C@@H]1CCN(C(=O)c2cnc(O)n2C)C1 | 1,056,997,643 | [C][N][Branch1][=C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][Ring1][=Branch1][C][C][Ring1][=C] |
CC(C)N(C)[C@@]1(C(=O)O)CNC12CCCCC2 | 2,306,593,891 | [C][C][Branch1][C][C][N][Branch1][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][C][Ring1][#Branch1][C][C][C][C][C][Ring1][=Branch1] |
CO[C@H](C(=O)NCC1(NC[C@@H]2CCC(F)(F)C2)CCC1)C1CCC1 | 1,424,194,506 | [C][O][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][S][N][C][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][C][C][Ring1][=N][C][C][C][C][Ring1][Ring2] |
COC1CC(CC(=O)[C@@]2(CF)CCNC2)C1 | 2,243,259,264 | [C][O][C][C][C][Branch1][P][C][C][=Branch1][C][=O][C@@][Branch1][Ring1][C][F][C][C][N][C][Ring1][#Branch1][C][Ring1][=C] |
CCC1(C(=O)N2CC[C@]3(NC(=O)[C@@H](OC)C4CC4)CCC[C@H]23)CCC1 | 1,405,510,832 | [C][C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1][C][C][C][C@H1][Ring1][P][Ring1][=C][C][C][C][Ring2][Ring1][#Branch1] |
CC1CC(CO)(N(C)C[C@H](N)C(C)C)C1 | 1,960,064,514 | [C][C][C][C][Branch1][Ring1][C][O][Branch1][#C][N][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][C][C][C][Ring1][=C] |
Oc1cccc2c1CC[C@@H]2Nc1ccc(Br)c(Cl)c1 | 232,191,440 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2] |
C[C@H](c1ccncc1)N(C)CC[S@@](C)=O | 798,195,825 | [C][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][S@@][Branch1][C][C][=O] |
C[C@@H]1[C@@H](CNc2ccnc(O)c2N)C1(F)F | 1,938,775,102 | [C][C@@H1][C@@H1][Branch1][#C][C][N][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][Ring1][=N][Branch1][C][F][F] |
C#Cc1cncc(C(=O)N[C@H](C)CN(C)C(=O)C[C@@H](C)OC)c1 | 1,756,436,576 | [C][#C][C][=C][N][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=C][Ring2][Ring1][Branch1] |
C[C@H]1CCCN(Cc2cc(=O)c(OCC(=O)N3CCCCCC3)cn2CCCCCO)C1 | 1,870,498,462 | [C][C@H1][C][C][C][N][Branch2][Ring2][Branch1][C][C][=C][C][=Branch1][C][=O][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][N][Ring2][Ring1][C][C][C][C][C][C][O][C][Ring2][Ring1][#C] |
C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(C2(NC(=O)CCc3ccco3)CCC2)cc1 | 1,786,288,537 | [C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] |
CC(C)(N)C=CC(=O)NCc1cccc(CO)c1 | 1,966,891,718 | [C][C][Branch1][C][C][Branch1][C][N][C][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2] |
Cc1nn2cc(S(=O)(=O)N3CC[C@@H](N4CCN(C(C)C)CC4)C3)cnc2c1Cl | 571,826,839 | [C][C][=N][N][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][Ring1][=C][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][#Branch2][Cl] |
Nc1cnn(CCCOCC2CCC2)c(=O)c1 | 2,215,481,030 | [N][C][C][=N][N][Branch1][N][C][C][C][O][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][=Ring1][S] |