smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)N1CCC(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2nn(C)c3c2CCC3)CC1 | 1,797,046,464 | [C][C][Branch1][C][C][N][C][C][C][Branch2][Ring2][Branch2][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][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][=N] |
CC(C)C(C)(C)Oc1nc(CNC(C)(C)C)ccc1Br | 2,362,919,795 | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=N][C][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][N][Br] |
CN[C@](C)(CCO[C@H]1CC[C@@H](C)C1)C(=O)OC | 721,555,928 | [C][N][C@][Branch1][C][C][Branch1][=C][C][C][O][C@H1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] |
C[C@H](CCCN=c1cc[nH]c(C#N)n1)NC(=O)[C@@H]1CC=CCC1 | 1,114,878,321 | [C][C@H1][Branch1][P][C][C][C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1] |
CCc1ccc(CC(=O)N2CCO[C@@H](CNCCO)C2)nc1 | 1,733,742,771 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch1][C][N][C][C][O][C][Ring1][O][N][=C][Ring2][Ring1][Ring2] |
CC(C)N(CCCNC(=O)Cc1cccnc1)C(=O)CC1CCCC1 | 1,759,110,971 | [C][C][Branch1][C][C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1] |
Cc1cc(C)c(COC(=O)CN2CC(=O)Nc3ccccc32)c(C)n1 | 869,401,257 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] |
COc1cc(CNC(=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OC1CCCC1 | 499,139,604 | [C][O][C][=C][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][#Branch1][O][C][C][C][C][C][Ring1][Branch1] |
CCc1noc2ncc(C(=O)N3CCC[C@H](C)[C@@H]3CNCCF)cc12 | 1,271,758,802 | [C][C][C][=N][O][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][N][C][C][F][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] |
CC(C)=CC(=O)N1CCO[C@H](CN[C@H](C)C(=O)NC(N)=O)C1 | 1,502,036,807 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][P][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][Ring1][S] |
CCC[C@@H](C)C(=O)NCC[C@@H]1CCCCN1C(=O)Cn1cncc1C | 1,431,149,180 | [C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C] |
C[C@H]1CNCCN1C(=O)N1CCSC[C@@H]1S(C)(=O)=O | 2,105,776,069 | [C][C@H1][C][N][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C][C@@H1][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
COc1cncc([C@@H](N)CCCNC(=O)OCc2ccccc2)c1 | 2,209,747,118 | [C][O][C][=C][N][=C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][N][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] |
O=C(c1cscn1)N1CCC[C@@H]1CNCCc1ccccc1F | 1,698,727,680 | [O][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CN(Cc1c(F)cccc1Cl)C(=O)CN1Cc2cccnc2C1 | 550,654,217 | [C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] |
O=S(=O)(c1ccc(Cl)c(CO)c1Cl)N1CC[C@H]1C1CC1 | 2,144,896,508 | [O][=S][=Branch1][C][=O][Branch1][P][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2][Cl][N][C][C][C@H1][Ring1][Ring2][C][C][C][Ring1][Ring1] |
CC[C@H](CC(=O)N[C@H](C)CNC(=O)c1ccc2cncn2c1)C(C)C | 1,452,634,713 | [C][C][C@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Branch1][C][C][C] |
O=C(O)c1ccc(SCc2cc[nH]n2)o1 | 694,663,588 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][S][C][C][C][=C][NH1][N][=Ring1][Branch1][O][Ring1][N] |
CCC[C@@H](C)NC(=O)COC[C@H](N)CC | 693,806,557 | [C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][C@H1][Branch1][C][N][C][C] |
CCn1cc(CC(=O)N2CC[C@@H](Nc3ccc(C#N)nn3)C2)cn1 | 1,056,699,285 | [C][C][N][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] |
C[C@@H]1CCN(Cc2sc(Cl)cc2Br)C2(CC2)C1 | 2,304,900,292 | [C][C@@H1][C][C][N][Branch1][=N][C][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][Br][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][S] |
CCNC[C@@]1(O)COC[C@H]1CC(C)C | 716,246,798 | [C][C][N][C][C@@][Branch1][C][O][C][O][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][C] |
CC(=O)c1ccc(CCNC(=O)c2cc3n(n2)CCC[C@H]3NC(=O)OC(C)(C)C)cc1 | 1,623,832,500 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N] |
CC/C=C(\C)C(=O)NC1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@H](C)COC | 1,720,809,226 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][O][C] |
COc1ncccc1C(=O)C1(O)[C@@H]2C[C@@H]2[C@H]2C[C@H]21 | 2,047,800,529 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][O][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][Ring1][Branch2] |
CCOC(=O)CN[C@@H](C)CC1CCOCC1 | 309,657,244 | [C][C][O][C][=Branch1][C][=O][C][N][C@@H1][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1] |
CC(C)C(=O)N[C@@H]1CC[C@@H]2CN(c3cnc(C#N)cn3)C[C@@H]2C1 | 1,068,253,774 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C@@H1][Ring1][=N][C][Ring1][P] |
CCN(C(=O)[C@@]12CCC[C@@]1(F)CNC2)C(C)C | 2,004,691,824 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@][C][C][C][C@@][Ring1][Branch1][Branch1][C][F][C][N][C][Ring1][=Branch2][C][Branch1][C][C][C] |
CN(CCCNC(=O)c1ccncc1F)C(=O)[C@@H](F)c1ccccc1 | 1,737,115,215 | [C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@@H]1CCN2C(=O)c1cc(F)c[nH]1 | 963,534,221 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C@@H1][C@@H1][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][NH1][Ring1][=Branch1] |
O=C(O)[C@]1(O)CCCNc2cc(F)ccc21 | 84,255,953 | [O][=C][Branch1][C][O][C@][Branch1][C][O][C][C][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=N] |
CC(C)(C)OC(=O)NC[C@@]1(C)CCN(Cc2ccc(CCN)cc2)C1 | 2,044,629,970 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][N][Branch1][#C][C][C][=C][C][=C][Branch1][Ring2][C][C][N][C][=C][Ring1][=Branch2][C][Ring1][S] |
CCN[C@H](C1=CCCC1)C1COCCOC1 | 1,994,105,280 | [C][C][N][C@H1][Branch1][Branch2][C][=C][C][C][C][Ring1][Branch1][C][C][O][C][C][O][C][Ring1][#Branch1] |
C#CC(=O)N1CCCC12CN(C(=O)CCc1ccc(C)cc1)C2 | 1,845,960,506 | [C][#C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C] |
CC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ccc3sccc3c2)C1 | 222,747,093 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][#C][N][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][#C] |
OCc1nncn1[C@H]1C[C@@H]1C1CCCC1 | 1,928,066,989 | [O][C][C][=N][N][=C][N][Ring1][Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1] |
CC[C@H](F)CNC[C@@]1(C)CCN(C(=O)c2ccc(C)nc2OC)C1 | 1,402,174,945 | [C][C][C@H1][Branch1][C][F][C][N][C][C@@][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][O][C][C][Ring1][P] |
CCNc1cnc(C(=O)N[C@H]2CC[C@@H]2CC)cn1 | 2,043,652,579 | [C][C][N][C][=C][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Ring2][C][C][C][=N][Ring1][#C] |
Cc1ccncc1CNCC1(NC(=O)[C@H]2CO[C@@H](C)C2)CCCCC1 | 1,506,508,300 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][O][C@@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][#C] |
CCc1cccc(CN2CC(CCO)(NC(=O)[C@@]3(C)C=CCC3)C2)c1 | 1,329,682,915 | [C][C][C][=C][C][=C][C][Branch2][Ring1][=C][C][N][C][C][Branch1][Ring2][C][C][O][Branch1][S][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][S][=C][Ring2][Ring1][#Branch1] |
O=C(Nc1ccccc1SC(F)(F)F)N1CCC(Oc2ccc(F)cc2F)CC1 | 916,699,259 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][#C] |
C#CCNC(=O)CNC1(CNC(=O)c2cc(C)n(C)n2)CCCCC1 | 1,115,430,713 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][C][C][C][C][Ring1][P] |
Cc1cnc(O)n1-c1ccc(C(=O)NC[C@H]2CCC[C@@H](C)O2)cc1 | 855,794,456 | [C][C][=C][N][=C][Branch1][C][O][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Branch1][C][C][O][Ring1][#Branch1][C][=C][Ring1][P] |
CC/C=C(/C)C(=O)N(CCC)CCNC(=O)c1cc(C(F)F)[nH]n1 | 1,284,717,920 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][NH1][N][=Ring1][Branch2] |
CS[C@H](C)C(=O)NCCCN(C)C(=O)Cc1coc2ccccc12 | 1,703,545,016 | [C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
O=C([C@@H]1CNC[C@@H]1F)N1CC[C@H]2CCC[C@@H]2C1 | 2,012,780,393 | [O][=C][Branch1][=Branch2][C@@H1][C][N][C][C@@H1][Ring1][Branch1][F][N][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2] |
Cc1cnc(C(=O)O)nc1N(C)CC(C)C | 1,940,059,089 | [C][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring1][=Branch2][N][Branch1][C][C][C][C][Branch1][C][C][C] |
Cc1[nH]c(C=O)cc1C(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1 | 1,442,623,617 | [C][C][NH1][C][Branch1][Ring1][C][=O][=C][C][=Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][C][C][O][Ring1][Branch1] |
CC(C)(C)OC(=O)NCCC1([C@H](O)CC2CC=CC2)CCCCC1 | 1,999,566,276 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C@H1][Branch1][C][O][C][C][C][C][=C][C][Ring1][Branch1][C][C][C][C][C][Ring1][=C] |
Cn1cnc2ncnc(NCC=CC3CC3)c21 | 2,250,024,426 | [C][N][C][=N][C][=N][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][C][C][Ring1][Ring1][=C][Ring1][=N][Ring1][S] |
CCCN(C(=O)[C@@H](C)C1CC1)[C@H]1CCN(C(=O)CCCC(C)=O)C1 | 1,530,009,880 | [C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=O][C][Ring1][=N] |
CCn1nncc1CN1CC[C@@H]2[C@@H]1CCCN2C(=O)CC(C)=C(C)C | 1,717,035,114 | [C][C][N][N][=N][C][=C][Ring1][Branch1][C][N][C][C][C@@H1][C@@H1][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][C][C][C] |
COc1cc([C@@H](O)C23CC(N)(C2)C3)sn1 | 1,929,531,286 | [C][O][C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][=Branch1][S][N][=Ring1][=N] |
CN(CCC1CCCCCC1)C[C@H]1CCN(C(=O)c2nc[nH]n2)C1 | 1,418,930,530 | [C][N][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][N] |
CC[C@H](N)Cc1ccc(N2C[C@H]3C[C@H]2CN3C)cc1Br | 2,187,599,895 | [C][C][C@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][=N][N][C][C@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C][=C][Ring1][=C][Br] |
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@@H](CO)CC(F)F)c12 | 430,528,705 | [C][C][=N][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][C][Branch1][C][F][F][=C][Ring2][Ring1][=N][Ring2][Ring1][Ring1] |
COc1cnc(C(=O)N2CCO[C@]3(CCN(C(=O)c4cc5ncsc5[nH]4)C3)C2)c(F)c1 | 1,779,336,533 | [C][O][C][=C][N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][N][=C][S][C][=Ring1][Branch1][NH1][Ring1][Branch2][C][Ring1][#C][C][Ring2][Ring1][Ring2][C][Branch1][C][F][=C][Ring2][Ring1][=N] |
COC(=O)CN(Cn1c(=S)n(C)c2ccc(Cl)cc21)C1CC1 | 751,951,319 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=S][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N][C][C][C][Ring1][Ring1] |
CCn1nnc(Br)c1[C@H](N)C1(N(C)C)CCC(C)CC1 | 2,156,433,388 | [C][C][N][N][=N][C][Branch1][C][Br][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch2] |
CCCN(C(=O)[C@H](C)C(F)F)[C@H]1CCCNC1 | 2,247,505,558 | [C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][F][F][C@H1][C][C][C][N][C][Ring1][=Branch1] |
CC(C)[C@H](C)NC(=O)CN(CCO)[C@@H]1CCS(=O)(=O)C1 | 72,971,411 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring2][C][C][O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CCO[C@@]1(c2nnc(N3CCSCC3)n2Cc2cccc(OCC(N)=O)c2)CCOC1 | 1,296,674,482 | [C][C][O][C@@][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Ring1][O][C][C][O][C][Ring2][Ring1][N] |
CCCOc1cc(N2CC[C@H]3[C@@H]2C[C@H]3N)ncn1 | 2,057,972,076 | [C][C][C][O][C][=C][C][Branch1][=N][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Ring2][N][=N][C][=N][Ring1][=C] |
Cc1ccc([C@@H](C)N[C@H](C)c2ncn(C)n2)cn1 | 1,972,224,077 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=N][Ring1][P] |
CC[C@@H]1CC[C@H]1N(C)c1c(N)nc(O)nc1O | 2,011,199,296 | [C][C][C@@H1][C][C][C@H1][Ring1][Ring2][N][Branch1][C][C][C][=C][Branch1][C][N][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][O] |
O=C(COc1ccccc1)Nc1ccc(NC[C@H]2CCCO2)nc1 | 243,156,009 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][N][=C][Ring1][=N] |
OCc1cccc(CN2CCCSCC2)n1 | 1,969,025,892 | [O][C][C][=C][C][=C][C][Branch1][O][C][N][C][C][C][S][C][C][Ring1][#Branch1][=N][Ring1][=C] |
C=CC(C)(C)C(=O)N1CCC2(CN(C(=O)[C@H]3CCCN3C)C2)C1 | 1,018,879,443 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][Ring1][N][C][Ring1][S] |
CN(C(=O)OC(C)(C)C)C1(CC(=O)CC2CC(C3CCC3)C2)CC1 | 2,007,767,071 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][Branch2][C][C][Ring1][#C] |
CC(=O)NC(C)(C)C(=O)N[C@@H]1CN([C@@H]2CCNC2=O)CC1(C)C | 1,369,116,746 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=Branch2][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][O][Branch1][C][C][C] |
CC1(C)CN(C(=O)Cc2ccc3c[nH]nc3c2)C[C@H]1NC/C=C/Cl | 1,486,246,739 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=C][C][=C][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][C@H1][Ring2][Ring1][C][N][C][/C][=C][/Cl] |
C[C@H]1CCCCN1Cc1cc(NN)ccn1 | 86,135,360 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][N][N][=C][C][=N][Ring1][Branch2] |
CC(C)NC[C@]1([C@H]2CC[C@@H]2O)C[C@H]2CC[C@H]1O2 | 707,362,632 | [C][C][Branch1][C][C][N][C][C@][Branch1][Branch2][C@H1][C][C][C@@H1][Ring1][Ring2][O][C][C@H1][C][C][C@H1][Ring1][O][O][Ring1][Branch1] |
C[C@@H](CNC(=O)c1nnn(C)n1)NC(=O)CCOCC1CC1 | 1,689,446,953 | [C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][C][C][Ring1][Ring1] |
CN(C[C@@H]1[C@H]2CCCO[C@@H]12)C1(C(=O)O)CCC1 | 2,304,793,296 | [C][N][Branch1][=N][C][C@@H1][C@H1][C][C][C][O][C@@H1][Ring1][#Branch1][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch1] |
CC(C)(C)[C@@H]1C[C@@H]1CN=c1cc(N)c(N)c[nH]1 | 2,001,348,789 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][N][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][NH1][Ring1][Branch2] |
Cc1cccc(OCc2nnc(N3CCS[C@H](C)[C@@H]3C)n2C[C@@]2(O)CCSC2)c1 | 1,511,221,062 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][C][=N][N][=C][Branch1][=N][N][C][C][S][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][N][Ring1][=N][C][C@@][Branch1][C][O][C][C][S][C][Ring1][=Branch1][=C][Ring2][Ring1][N] |
Cc1ccsc1CCn1c(CNC(=O)c2cccs2)nnc1N1CCO[C@H](C)C1 | 1,510,445,032 | [C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][=C][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
C1CCC(CCN2CCO[C@H]3CNC[C@H]32)C1 | 686,532,536 | [C][C][C][C][Branch1][S][C][C][N][C][C][O][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][=Branch2][C][Ring1][S] |
FC(F)C[C@@H]1CO[C@H]2[C@@H](COCC23CCC3)N1 | 2,024,296,759 | [F][C][Branch1][C][F][C][C@@H1][C][O][C@H1][C@@H1][Branch1][N][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][N][Ring1][=N] |
C[C@H](NCC(C)(C)[C@H]1CCCO1)[C@@H](C)C(=O)O | 1,941,488,395 | [C][C@H1][Branch1][P][N][C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][O][Ring1][Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O] |
CCN(C)C(=O)CN1CC(NC(=O)COCc2nccn2C)C1 | 1,438,055,327 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][S] |
CS[C@H](CO)[C@H](C)NC[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C | 1,902,127,498 | [C][S][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](NCC(C)(C)CO)c1cnsc1 | 1,929,624,464 | [C][C@@H1][Branch1][N][N][C][C][Branch1][C][C][Branch1][C][C][C][O][C][C][=N][S][C][=Ring1][Branch1] |
Cc1ccc2c(c1)CC[C@H](C(=O)N1CCO[C@@H](C(F)(F)F)[C@H]1C)O2 | 619,261,966 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring1][#Branch2][C][O][Ring2][Ring1][Ring2] |
O=S1(=O)CCCN1c1ccc(S(=O)(=O)N2CCO[C@@]3(C[C@H]4CC[C@H]3C4)C2)cc1 | 443,079,514 | [O][=S][=Branch1][C][=O][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@@][Branch1][O][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] |
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4n[nH]cc4c3)C2)C1)c1ccccn1 | 1,840,501,902 | [C][C@H1][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCCOc1c(Cl)cc(C(=O)O[C@H]2CC(=O)N(C)C2)cc1OC | 764,735,824 | [C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][O][C] |
COC(=O)c1cnc(NC2CC(CNC(=O)CSCC#N)C2)nc1 | 1,092,208,051 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][N][C][N][C][=Branch1][C][=O][C][S][C][C][#N][C][Ring1][=N][N][=C][Ring2][Ring1][Ring2] |
COCCCC[C@H](O)[C@@H](N)Cc1ccccc1 | 2,019,686,926 | [C][O][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(O)CNC[C@@H]1CCN1C(C)(C)C | 656,678,256 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C@@H1][C][C][N][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C] |
Cc1oc(C)c(C(=O)N2CCO[C@@H](CNCCC(F)(F)F)C2)c1C | 1,570,146,475 | [C][C][O][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=N][C][N][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C][C][=Ring2][Ring1][=Branch1][C] |
CC(C)(C(=O)NCc1cc(OCC(F)F)ccn1)c1nccs1 | 1,774,193,273 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][C][=N][Ring1][O][C][=N][C][=C][S][Ring1][Branch1] |
CSC[C@@H](N)CNC[C@@]1(C)CC1(F)F | 1,955,157,715 | [C][S][C][C@@H1][Branch1][C][N][C][N][C][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][F][F] |
COC(=O)Cc1cccc(OC(=O)[C@](C)(OC)c2ccccc2)c1 | 109,192,910 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] |
COC[C@H](CN)c1ccc(OC)c(F)c1 | 259,144,921 | [C][O][C][C@H1][Branch1][Ring1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] |
COCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3NC(=O)CCC3=O)cc2)cc1 | 429,330,919 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] |
NCc1cncc(CNC2CC(CF)C2)c1 | 1,977,860,373 | [N][C][C][=C][N][=C][C][Branch1][=N][C][N][C][C][C][Branch1][Ring1][C][F][C][Ring1][=Branch1][=C][Ring1][=C] |
CN1CCN(C(=O)NC[C@@]2(Cc3ccccc3)C=CCCC2)CC1 | 1,687,293,367 | [C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] |
CCCOc1cc([C@H](N)[C@H](C)OC)ncn1 | 1,975,868,546 | [C][C][C][O][C][=C][C][Branch1][O][C@H1][Branch1][C][N][C@H1][Branch1][C][C][O][C][=N][C][=N][Ring1][N] |