smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@H]1CC[C@H]1N(C)c1ncn(C)c1C=O | 1,962,500,660 | [C][C@H1][C][C][C@H1][Ring1][Ring2][N][Branch1][C][C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=O] |
CCC(C(=O)O)=C(C)c1c(C)cnn1C | 1,930,707,641 | [C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C] |
COc1cc(NC(=O)[C@@H]2C[C@@H]2C)c(C(=O)N2CCC[C@H](C(=O)OC(C)(C)C)C2)cc1OC | 468,598,261 | [C][O][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][N][O][C] |
CNC(=O)CNCCN(CCO)C(=O)c1cc(C2CC2)[nH]n1 | 1,569,947,404 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2] |
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@H](N[C@H]1C[C@@H]3CC[C@H](C1)N3)C2 | 2,312,352,285 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][C@H1][Branch1][S][N][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][Ring1][S] |
CC[C@H]1CCOCC[C@@H]1N(C)C1(C(=O)O)CC1 | 2,022,953,359 | [C][C][C@H1][C][C][O][C][C][C@@H1][Ring1][#Branch1][N][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1] |
CCOc1ccc2c(c1)CN[C@H](C(=O)O)C2 | 380,883,806 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2] |
CCC1(C(=O)N[C@H]2[C@H]3C[C@H]2N(Cc2ccn(C(C)C)n2)C3)CCC1 | 1,379,825,335 | [C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][S][C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][C][Ring1][=C][C][C][C][Ring2][Ring1][=Branch1] |
Cc1cc(C(=O)N[C@H]2C[C@H](CNCC[C@@H]3CC3(Cl)Cl)C2)on1 | 1,485,675,198 | [C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=C][C][N][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][Ring1][=N][O][N][=Ring2][Ring1][Branch1] |
Cc1cc(Br)ccc1[C@@H](N)[C@H]1CCCc2sccc21 | 2,229,193,525 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][N][C@H1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] |
NCCCNC[C@H]1[C@@H]2[C@@H]1CCC2(F)F | 1,956,820,301 | [N][C][C][C][N][C][C@H1][C@@H1][C@@H1][Ring1][Ring1][C][C][C][Ring1][Branch1][Branch1][C][F][F] |
CC(C)[C@@H](O)C(=O)N1CCC([C@@H]2CCCCN2C(=O)c2cccn3c(O)nnc23)CC1 | 1,827,534,763 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=N][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][C][Branch1][C][O][=N][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] |
NC(=O)CNC(=O)c1ccc(OS(=O)(=O)c2cccc(Br)c2F)cc1 | 798,437,340 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] |
C[C@@H]1CCN([C@H](CN)[C@H]2CC3CC2C3)CCN1C(=O)OC(C)(C)C | 2,302,607,547 | [C][C@@H1][C][C][N][Branch1][S][C@H1][Branch1][Ring1][C][N][C@H1][C][C][C][C][Ring1][Branch1][C][Ring1][Ring2][C][C][N][Ring1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC1(C)CNCC(=O)N1c1cccc(C(=O)O)c1 | 84,573,161 | [C][C][Branch1][C][C][C][N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2] |
COC(=O)c1cc(S(=O)(=O)NC2CCC(CSC)CC2)ccc1Br | 1,561,594,956 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][S][C][C][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][Br] |
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@](N)(CC2(C)CCCCC2)C1 | 1,997,288,702 | [C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Branch1][C][N][Branch1][=N][C][C][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1] |
COc1cc(CCC(=O)N2CCc3[nH]c4ccccc4c3C2)on1 | 665,801,979 | [C][O][C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N][O][N][=Ring2][Ring1][=Branch1] |
C[C@H](CCNC(=O)CC1OCCCO1)N[C@H](C)c1ccc(F)cc1 | 1,437,367,775 | [C][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][C][C][O][C][C][C][O][Ring1][=Branch1][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CO[C@H](C)CNC(=O)N[C@@H]1C[C@H]1C1CC1 | 431,188,373 | [C][O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1] |
C[C@H]1C[C@H]2C[C@](CO[C@H]3CNC[C@@H](F)C3)(C2)O1 | 2,303,200,226 | [C][C@H1][C][C@H1][C][C@][Branch1][=C][C][O][C@H1][C][N][C][C@@H1][Branch1][C][F][C][Ring1][#Branch1][Branch1][Ring2][C][Ring1][=N][O][Ring1][S] |
CCOCc1nnc(N2C[C@H](C)O[C@@H](C)C2)n1C[C@@H]1C[C@H](F)CN1Cc1cccs1 | 1,767,797,587 | [C][C][O][C][C][=N][N][=C][Branch1][#C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][N][Ring1][=N][C][C@@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1] |
N=c1[nH]cc([C@H](O)[C@@H]2C[C@@H]2CF)s1 | 1,883,128,656 | [N][=C][NH1][C][=C][Branch1][N][C@H1][Branch1][C][O][C@@H1][C][C@@H1][Ring1][Ring1][C][F][S][Ring1][N] |
C[C@@H](CC(=O)O)NC(=O)N[C@@H](C)C1(F)CC1 | 1,922,343,282 | [C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][F][C][C][Ring1][Ring2] |
CC(C)(C)CCCCCC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=C/c1cccc(O)c1)C2 | 1,801,833,422 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] |
CCN[C@@H](C[C@@H](CC)NC(=O)OC(C)(C)C)c1sccc1CC | 2,243,449,376 | [C][C][N][C@@H1][Branch2][Ring1][Branch1][C][C@@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C][C] |
CO[C@@H](C(C)C)[C@H](CN)N(C)CC1CC1 | 386,349,608 | [C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][N][N][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CN(C)c1ccc(N2CCC(=NNC(=O)COc3ccc(F)cc3)CC2)cc1 | 741,456,008 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][C][=Branch2][Ring1][Ring2][=N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] |
CCn1nc(C)c(NC(=O)C(=O)Nc2ccc(S(=O)(=O)NC3CCOCC3)cc2)c1C | 475,174,316 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][N][C] |
CCC(C)(C)CC[C@@H](OCCN)c1cccc(Br)c1 | 2,276,672,282 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][Branch1][O][C][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
CCS(=O)(=O)N1CC(CNC(=O)C(=O)Nc2cc(Br)c(C)cc2OC)C1 | 443,756,280 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][Branch1] |
COCc1cc(NCCN2CC[C@@H]3C[C@@H]32)ccn1 | 2,261,410,132 | [C][O][C][C][=C][C][Branch1][=C][N][C][C][N][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1][=C][C][=N][Ring1][#C] |
CCCOc1cccc(C(=O)Cc2ccsc2Br)c1 | 389,011,717 | [C][C][C][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][Br][=C][Ring1][#C] |
C[C@H]1Cc2[nH]c(=N)[nH]c(=Nc3cc(Br)ccc3F)c2C1 | 2,202,131,924 | [C][C@H1][C][C][NH1][C][=Branch1][C][=N][NH1][C][=Branch1][=C][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][=Ring1][S][C][Ring2][Ring1][Ring1] |
CC(C)CC[C@@](C)(O)CNC(=O)[C@@H](C)n1ccc(C(F)(F)F)n1 | 631,565,915 | [C][C][Branch1][C][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2] |
CCCNCC(=O)NC1([C@@H]2CCCO2)CCC1 | 1,945,277,162 | [C][C][C][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][=Branch2] |
CC(C)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c1 | 29,357,239 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][N] |
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3(C)C)CC2)cc1 | 513,444,956 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] |
C/C=C(\C)C(=O)N(C)C[C@H]1CCCCN1C(=O)Cc1cccnc1C | 1,488,978,742 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C] |
CCn1ncc(C(=O)N[C@@H]2CN(c3cncc(C#N)n3)C[C@H]2C)n1 | 1,041,855,186 | [C][C][N][N][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C@H1][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] |
COc1cc(C(=O)N2CCO[C@]3(CCCOC3)C2)ccc1OC(C)C | 286,355,941 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][C] |
C[C@@H](CCNC(=O)[C@@H](C)C1CCC1)NCC(=O)Nc1ccccc1 | 1,366,465,589 | [C][C@@H1][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cc(CN[C@H]2C[C@@H](NC(=O)CCNC(N)=O)C2)ccn1 | 1,418,108,058 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][C@H1][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O][C][Ring1][=N][=C][C][=N][Ring2][Ring1][Branch1] |
CC[C@H](CC(=O)NCCCNC(=O)[C@@H]1CCCOC1)c1ccccc1 | 1,742,779,403 | [C][C][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCOC[C@](C)(CN)N(C)[C@H](C)CSCC | 707,153,999 | [C][C][O][C][C@][Branch1][C][C][Branch1][Ring1][C][N][N][Branch1][C][C][C@H1][Branch1][C][C][C][S][C][C] |
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)Cc1noc(C)c1-c1nn[nH]n1 | 1,602,753,844 | [C][=C][Branch1][C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1] |
Cc1sccc1C(=O)NC[C@@H]1C[C@@H]1N | 1,955,969,236 | [C][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][N] |
CS[C@H](CO)[C@H](C)N[C@@H]1CC[C@@H]2C[C@@H]21 | 378,961,347 | [C][S][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][C][N][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1] |
CN[C@H]1CCCC[C@H]1N(C)c1ncc(F)cn1 | 2,024,233,088 | [C][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] |
C1CCC(N2CC[C@H](N[C@H]3C[C@H]4NCC[C@@H]34)C2)C1 | 2,309,607,340 | [C][C][C][C][Branch2][Ring1][=Branch1][N][C][C][C@H1][Branch1][=N][N][C@H1][C][C@H1][N][C][C][C@@H1][Ring1][#Branch1][Ring1][Branch1][C][Ring1][=N][C][Ring2][Ring1][C] |
C[C@H](O)[C@H]1CCN(C(=O)Nc2ccc(Oc3cccnn3)cc2)C1 | 621,487,120 | [C][C@H1][Branch1][C][O][C@H1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][Branch1] |
CCOCCCN1CC[C@@H](NC(=O)C(=O)Nc2ccc(-n3cnnn3)c(C)c2)[C@H](C)C1 | 604,686,930 | [C][C][O][C][C][C][N][C][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][N][C@H1][Branch1][C][C][C][Ring2][Ring1][=Branch2] |
CCC1(CC)CO[C@@](CN)(C(C)C)N1 | 1,930,005,239 | [C][C][C][Branch1][Ring1][C][C][C][O][C@@][Branch1][Ring1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][N] |
CC[C@@H](C)S[C@@]1(C(=O)O)CCCNC1 | 1,893,523,869 | [C][C][C@@H1][Branch1][C][C][S][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][C][Ring1][=Branch2] |
CCCN1CCC[C@H]1C(=O)NC/C=C\CNCc1c(C)cccc1C | 1,732,857,954 | [C][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] |
CC[C@@H]1CN(C(=O)C(=O)Nc2ccc(OC)c(N3CCOC3=O)c2)[C@H](CC)CN1C(C)=O | 785,024,538 | [C][C][C@@H1][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][=C][C@H1][Branch1][Ring1][C][C][C][N][Ring2][Ring1][O][C][Branch1][C][C][=O] |
CC(C)(C)C(=O)C(=O)N[C@H]1C[C@H](NC(=O)[C@@]2(C)CCNC2=O)C1 | 1,744,375,233 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][=O][C][Ring1][=C] |
CCN(C(=O)c1n[nH]cc1F)[C@H]1CCN(c2ccnc(C#N)n2)C1 | 1,063,132,839 | [C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][F][C@H1][C][C][N][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=N] |
CCC[C@@H](C)NC(=O)N1CCNC[C@@](C)(F)C1 | 668,540,686 | [C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][C@@][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch2] |
C[C@@H](c1ccc(C(=O)O)cc1)n1ncc(C2CCCCC2)c1Cl | 2,070,312,358 | [C][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N][N][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][O][Cl] |
CC(C)(C)n1cc(C(=O)N2CCO[C@]3(CCN(C(=O)c4ccccc4C(N)=O)C3)C2)cn1 | 1,781,757,246 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring1][S][C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][N] |
CN[C@@H](C)C[C@@H](O)CCC1CC(F)C1 | 2,209,811,557 | [C][N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][C][C][C][Branch1][C][F][C][Ring1][Branch1] |
C=CCn1cc(C(=O)NC2CCN(C(=O)[C@H]3C[C@@H](C)CO3)CC2)nn1 | 947,746,417 | [C][=C][C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C][N][=N][Ring2][Ring1][=Branch1] |
Cc1ncc(CN(C)C(=O)[C@H]2C[C@@H]2c2ccc3c(c2)OCCO3)s1 | 172,833,957 | [C][C][=N][C][=C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][Ring2][Ring1][#Branch1] |
CCCCCC[C@@H](C)C(=O)N1CC(N(C)C(=O)c2cn(CC)cn2)C1 | 1,747,967,338 | [C][C][C][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][C][=N][Ring1][#Branch1][C][Ring1][#C] |
Cc1csc(S(=O)(=O)N2CCC[C@H](C3CCOCC3)C2)c1 | 921,952,837 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring2] |
CCS(=O)(=O)c1ccc(NC(=O)/C(C)=C\c2ccncc2)cc1 | 1,353,396,804 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] |
COCC1CCN(c2nnc(C(=O)Nc3ccccn3)n2CC2(O)CCOCC2)CC1 | 1,712,256,897 | [C][O][C][C][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][=C][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][N] |
O=C(NCC(F)F)N1CCc2ccc(Br)c(F)c2C1 | 931,633,270 | [O][=C][Branch1][Branch2][N][C][C][Branch1][C][F][F][N][C][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][N] |
COC[C@H](NC(=O)Nc1ccccc1N1CCCC1)C1CCOCC1 | 665,231,215 | [C][O][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1] |
CC(C)OCCN[C@@H](C)[C@H](C)NC(=O)Cc1nsc2ccccc12 | 1,282,240,760 | [C][C][Branch1][C][C][O][C][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
NC(=O)C1CCN(c2ccc(NC(=O)C(=O)N[C@@H]3CCCCC34OCCO4)cc2)CC1 | 785,056,776 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][Ring1][=Branch1][O][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N] |
CCCN[C@H]1CCCN(c2nccn2C)C1 | 133,521,693 | [C][C][C][N][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][N] |
CC(F)(F)C1(COc2c(Cl)cc(Cl)cc2CO)CCC1 | 2,191,275,346 | [C][C][Branch1][C][F][Branch1][C][F][C][Branch2][Ring1][Ring1][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][O][C][C][C][Ring1][S] |
CCOC(C)(C)CNC(=O)CC1CCNCC1 | 159,435,120 | [C][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CC[C@H]([C@@H]2CCCN(C(=O)[C@@H]3CNC(=O)c4ccccc43)C2)C1 | 1,624,284,737 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring2][C][C@@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2] |
CC(C(=O)N[C@@H](CNCc1nnc(C2CC2)s1)C1CC1)=C1CCC1 | 1,699,575,834 | [C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][C][C][N][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][C][C][Ring1][Ring1][=C][C][C][C][Ring1][Ring2] |
CC(C)(CO)CNC(C(=O)O)(C1CC1)C1CC1 | 2,306,581,810 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
C=CCOCCN1C[C@@H]2C(NC(=O)c3ccc(Cl)o3)[C@H]2C1 | 1,113,857,063 | [C][=C][C][O][C][C][N][C][C@@H1][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][C@H1][Ring1][N][C][Ring1][#C] |
C#CCO[C@H](C)C(=O)N(C)C[C@@H](O)CN(C)c1ccncc1C#N | 1,125,162,305 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N] |
CC(C)CCCC1(OCCN)COCCOC1 | 2,252,399,872 | [C][C][Branch1][C][C][C][C][C][C][Branch1][Branch1][O][C][C][N][C][O][C][C][O][C][Ring1][O] |
CCC[C@H](C)N(C)[C@H]1CCN[C@H](COC)C1 | 2,210,679,766 | [C][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C@H1][C][C][N][C@H1][Branch1][Ring2][C][O][C][C][Ring1][=Branch2] |
COc1ncc(Br)c(C)c1[C@@](C)(O)C[C@@H]1COCCN1C(=O)OC(C)(C)C | 2,370,479,261 | [C][O][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc([C@H](O)CC2(N(C)C(=O)OC(C)(C)C)CCCCC2)co1 | 706,496,669 | [C][C][=C][C][Branch2][Ring2][C][C@H1][Branch1][C][O][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][#C][=C][O][Ring2][Ring1][#Branch1] |
O=C(Cc1ncccn1)Nc1cc([C@@H]2CCCCN2C(=O)CN2CCCCC2=O)[nH]n1 | 1,816,000,116 | [O][=C][Branch1][#Branch2][C][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][=C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][NH1][N][=Ring2][Ring1][Branch1] |
C[C@H](OC(=O)[C@@H]1CC(=O)N(C)[C@H]1c1cccnc1)c1ccc(SCC(=O)N(C)C)cc1 | 809,319,635 | [C][C@H1][Branch2][Ring1][O][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][=N] |
C[C@@H](COc1c(N)cnc2cccnc12)N(C)C(=O)OC(C)(C)C | 2,300,075,256 | [C][C@@H1][Branch2][Ring1][Ring2][C][O][C][=C][Branch1][C][N][C][=N][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1nc2ccsc2c(=N)[nH]1 | 2,248,540,932 | [C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=N][NH1][Ring1][#Branch2] |
C[C@@H](N)c1nc(CN[C@@H]2CC2(F)F)cs1 | 1,974,571,437 | [C][C@@H1][Branch1][C][N][C][=N][C][Branch1][N][C][N][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][=C][S][Ring1][N] |
Cc1ccncc1-c1noc([C@H]2OCC[C@H]2N)n1 | 703,182,251 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][=Branch2][C@H1][O][C][C][C@H1][Ring1][Branch1][N][=N][Ring1][O] |
Cc1csc(C)c1NC[C@@H](O)[C@H](C)O | 2,209,607,357 | [C][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O] |
Cc1cc(C(=O)NCCCN(C[C@@H]2CCCOC2)C2CC2)c(C)n1C | 1,265,183,011 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Branch1][C][C][N][Ring2][Ring1][#Branch1][C] |
C=C(C)CCN1CC[C@H](NC(=O)C2CCC(NC(C)=O)CC2)C1 | 1,016,412,033 | [C][=C][Branch1][C][C][C][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][C][Ring2][Ring1][C] |
CN(CCCCC1CC1)CC12CC(N)(CO1)C2 | 2,247,275,526 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][Branch1][C][N][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1] |
Cc1csc2ncc(C(=O)OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)n12 | 1,341,820,512 | [C][C][=C][S][C][=N][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][=N][Ring2][Ring1][#Branch2] |
COC1([C@H](O)[C@@H](N)C[C@H]2CCCOC2)CCC1 | 1,946,207,171 | [C][O][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][C][C][Ring1][#C] |
CCNCC1CCN(C(=O)C2CSC2)CC1 | 718,367,890 | [C][C][N][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][S][C][Ring1][Ring2][C][C][Ring1][N] |
CN(CCn1cc([C@@H]2CCCNC2)cn1)C1CC1 | 2,221,303,644 | [C][N][Branch2][Ring1][Ring2][C][C][N][C][=C][Branch1][=Branch2][C@@H1][C][C][C][N][C][Ring1][=Branch1][C][=N][Ring1][O][C][C][C][Ring1][Ring1] |
CC(C)(Cc1ccccc1)C(=O)NCCNC(=O)CCC(F)(F)F | 1,720,051,772 | [C][C][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CNc1cc(C)nc(CN(C)C(C)(C)CO)n1 | 127,706,354 | [C][N][C][=C][C][Branch1][C][C][=N][C][Branch1][#C][C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][O][=N][Ring1][#C] |