smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1nc(C(=O)NCCNC(=O)C[C@@H]2C[C@H](C)CC(C)(C)C2)c(C)o1 | 1,292,982,212 | [C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
CN1CCCC[C@H]1CCN1CCC[C@@H]1CO | 50,116,490 | [C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O] |
COCC(CC[C@@H](O)C[C@H](C)CN)COC | 1,991,114,558 | [C][O][C][C][Branch1][=C][C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][C][C][N][C][O][C] |
CCc1c[nH]nc1NC(=O)C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C | 2,010,479,968 | [C][C][C][=C][NH1][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][N][C] |
CC(C)COC(=O)NCCSCC(=O)O | 389,482,119 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][S][C][C][=Branch1][C][=O][O] |
COC(=O)C1CC(C(=O)Nc2nnc(S(N)(=O)=O)s2)C1 | 2,362,805,034 | [C][O][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2][C][Ring1][S] |
C[C@@H]1CN(CC[C@]2(N)CC=CCC2)C[C@@H](C)O1 | 702,102,333 | [C][C@@H1][C][N][Branch1][=C][C][C][C@][Branch1][C][N][C][C][=C][C][C][Ring1][#Branch1][C][C@@H1][Branch1][C][C][O][Ring1][S] |
C=C/C(C)=C/CC(=O)N[C@H](C)C[C@@H](C)NC(=O)c1cc(CC)nn1C | 1,718,923,967 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][C][=N][N][Ring1][#Branch1][C] |
Cn1cnc2cc([C@H](O)c3cccc(F)c3Br)cnc21 | 2,232,865,786 | [C][N][C][=N][C][=C][C][Branch1][P][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1] |
CCON(C(=O)N1C[C@@H](C)[C@@H]1C(=O)O)C(C)C | 1,949,945,073 | [C][C][O][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C] |
C[C@H](C#N)C(=O)N1CCCN(C(=O)[C@]2(C)CCCS2(=O)=O)CC1 | 941,588,285 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][C][Ring1][P] |
CNCCCNc1ncc(C(C)C)cn1 | 259,282,552 | [C][N][C][C][C][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][Ring1][=Branch2] |
CCCn1nc(Br)cc1[C@H](C[C@@H]1COC[C@H]1NC(=O)OC(C)(C)C)NC | 2,224,273,607 | [C][C][C][N][N][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C] |
C1CN(C2CN(C[C@@H]3C[C@H]4CC[C@H]3CNC4)C2)C1 | 2,053,003,887 | [C][C][N][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][C][Ring1][#Branch1][C][Ring1][=C][C][Ring2][Ring1][C] |
CN[C@H]1C[C@@H](C(=O)NC2CCC(C)CC2)C1 | 693,547,432 | [C][N][C@H1][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][=C] |
C[C@@H](c1nc(C2CC2)no1)N1CC([C@@H](C)NC(=O)C2(C)CC=CC2)C1 | 1,570,854,215 | [C][C@@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][N][C][C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][#C] |
COc1ccccc1[C@H](CNC(=O)N1CC[C@H](N(C)C)C1)OC(C)C | 185,774,966 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][Branch2][O][C][Branch1][C][C][C] |
COc1nscc1CN1CC(NC(=O)[C@H](C)CC(N)=O)C1 | 1,373,447,629 | [C][O][C][=N][S][C][=C][Ring1][Branch1][C][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][Branch1][C][N][=O][C][Ring1][=N] |
COC[C@]12C[C@H]1CN(c1nccc(C)c1N)C2 | 1,906,345,650 | [C][O][C][C@][C][C@H1][Ring1][Ring1][C][N][Branch1][=N][C][=N][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][Ring1][=C] |
CCCCN1C(=O)CC[C@@H](C(=O)NCc2nc(C3CC3)n[nH]2)[C@@H]1c1ccc(OC)cc1 | 1,298,444,869 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
O=C(Nc1cc([C@@H]2CCCCN2C(=O)c2ccnc3c2OCO3)[nH]n1)[C@@H]1[C@H]2COC[C@H]21 | 1,823,061,557 | [O][=C][Branch2][Ring2][=Branch1][N][C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][NH1][N][=Ring2][Ring1][=Branch1][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
Cn1ncc2ccc([C@H](O)c3ccco3)nc21 | 2,213,974,331 | [C][N][N][=C][C][=C][C][=C][Branch1][N][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=N][Ring1][S] |
C[C@@H](CF)N(C)[C@@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C12CC2 | 2,306,440,029 | [C][C@@H1][Branch1][Ring1][C][F][N][Branch1][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][C][C][Ring1][Ring1] |
CC(C)N(Cc1ccccn1)C(=O)N[C@H](c1cc(F)ccc1F)c1ccccc1Cl | 534,346,146 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
OCC1CCC(Nc2cc(O)ncn2)CC1 | 304,654,767 | [O][C][C][C][C][C][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][=N][Ring1][#Branch1][C][C][Ring1][=C] |
CNc1nc(Sc2nc3ccccc3o2)c(Cl)cc1Cl | 226,633,875 | [C][N][C][=N][C][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Branch1][C][Cl][C][=C][Ring1][P][Cl] |
C[C@H](C(=O)O)N1CCC[C@@H]1[C@H]1CCCCO1 | 1,936,262,645 | [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][C@@H1][Ring1][Branch1][C@H1][C][C][C][C][O][Ring1][=Branch1] |
CC[C@H](Nc1nccc(OC)c1N)[C@@H](C)O | 2,211,095,897 | [C][C][C@H1][Branch1][#C][N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][C@@H1][Branch1][C][C][O] |
C[C@@H](CCNC(=O)[C@@H](C)CN1CCOCC1)N=c1cc[nH]c(C#N)n1 | 1,099,186,077 | [C][C@@H1][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
CON1CCC(NC(=O)Nc2cc(C#N)c(F)cc2F)CC1 | 880,711,996 | [C][O][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][F][C][=C][Ring1][=Branch2][F][C][C][Ring2][Ring1][Ring2] |
Cc1cnc([C@@]2(O)CCN3CCCC[C@@H]32)nc1 | 1,999,605,064 | [C][C][=C][N][=C][Branch1][P][C@@][Branch1][C][O][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][N][=C][Ring1][S] |
CN(C)[C@H]1COC[C@@H]1NCc1nn(C)nc1Br | 2,002,448,437 | [C][N][Branch1][C][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][C][=N][N][Branch1][C][C][N][=C][Ring1][=Branch1][Br] |
CC(C)C[C@H](C)CNC/C=C\CNC(=O)c1cnc2n1CCCC2 | 1,497,664,221 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
COc1cnc([C@H](O)C2CC=CC2)cn1 | 1,958,633,719 | [C][O][C][=C][N][=C][Branch1][N][C@H1][Branch1][C][O][C][C][C][=C][C][Ring1][Branch1][C][=N][Ring1][=N] |
CC[C@@H]1OCC[C@H]1[C@H](NC)c1cnn(CC)n1 | 2,300,952,165 | [C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C@H1][Branch1][Ring1][N][C][C][C][=N][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1] |
CCCn1ccnc1CN=c1[nH]c(C)c(C)n1C | 2,085,124,214 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][=C][NH1][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C] |
CCc1ccc(N)cc1S(=O)(=O)N1CC=C(Br)CC1 | 2,092,388,911 | [C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][C][Br][C][C][Ring1][#Branch1] |
COc1cc(CN(C)CCN(C)C(=O)[C@H]2CC3CCC2CC3)ccn1 | 1,406,162,895 | [C][O][C][=C][C][Branch2][Ring1][N][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][#Branch1] |
C[C@@H]1C[C@@H]1CNC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 | 1,334,662,550 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][O][C@H1][Ring1][Branch1][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1] |
COCCOCCCNC[C@@H]1C[C@@H]2C[C@H]2CO1 | 2,009,349,611 | [C][O][C][C][O][C][C][C][N][C][C@@H1][C][C@@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][#Branch1] |
O=C(CCc1ccccc1O)NCC(=O)C1CCC(F)(F)CC1 | 424,885,324 | [O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2] |
C[C@@H]1[C@H](O)C[C@H]2CC[C@H]1N2c1cc(-c2ccccc2)nc2ncnn12 | 631,554,964 | [C][C@@H1][C@H1][Branch1][C][O][C][C@H1][C][C][C@H1][Ring1][Branch2][N][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][#C][Ring1][Branch1] |
CCc1nc([C@H](C)N(C)CCN(C)C(=O)[C@H](C)c2cccs2)n[nH]1 | 1,392,303,037 | [C][C][C][=N][C][Branch2][Ring1][=C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring2][Ring1][=Branch1] |
C=CCO[C@@H](C)C(=O)NCCCN(C)c1nc(C)nc(N(C)C)n1 | 1,095,580,794 | [C][=C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2] |
CS[C@@H]1CCN(C2(C(=O)O)CCN(Cc3ccccc3)CC2)C1 | 1,903,832,570 | [C][S][C@@H1][C][C][N][Branch2][Ring1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][Ring2][Ring1][Branch1] |
C[C@H]1CCCCCN1C(=O)c1ccc(NN)nc1 | 69,945,946 | [C][C@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][N][N][N][=C][Ring1][Branch2] |
CCC(=O)Nc1ccc(NC(=O)Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 | 508,436,100 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N] |
CN1[C@H]2CC[C@@H]1C[C@]1(C2)NCCc2occc21 | 1,997,023,508 | [C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@][Branch1][Ring2][C][Ring1][#Branch1][N][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][#Branch2] |
CCC(CC)NC(=O)c1nnc(N2CCc3oncc3C2)n1C[C@@H]1CCCO[C@@H]1C(C)C | 1,613,565,237 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][=C][N][C][C][C][O][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][N][Ring1][=C][C][C@@H1][C][C][C][O][C@@H1][Ring1][=Branch1][C][Branch1][C][C][C] |
Cc1cc(CO)cc(N(C)Cc2cccn2C)n1 | 2,051,357,460 | [C][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][P] |
COc1ccc(Oc2nc(N[C@@H](C)CCc3ccccc3)nc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 | 82,066,812 | [C][O][C][=C][C][=C][Branch2][Ring2][N][O][C][=N][C][Branch1][S][N][C@@H1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][S] |
C[C@@H]1OCCO[C@@H]1CN(C)C[C@H]1CC[C@H]1C | 2,211,440,579 | [C][C@@H1][O][C][C][O][C@@H1][Ring1][=Branch1][C][N][Branch1][C][C][C][C@H1][C][C][C@H1][Ring1][Ring2][C] |
CO[C@H]1C[C@H](CNC(=O)C(=O)N[C@@H](CC2CCC2)c2ccccc2)C1 | 1,334,579,106 | [C][O][C@H1][C][C@H1][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] |
CC(C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C[C@H]2CC(=O)NC2=O)cc1 | 1,435,227,758 | [C][C][Branch1][C][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][C@H1][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C] |
C[C@@H](CN)CC1CN(C(=O)COC(C)(C)C)C1 | 2,216,700,361 | [C][C@@H1][Branch1][Ring1][C][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] |
CCCCc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1 | 2,498,340 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][Ring1][P] |
COc1ncccc1CSC1CNC1 | 1,885,143,621 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][S][C][C][N][C][Ring1][Ring2] |
Cc1ccc(CC(=O)NC[C@@H]2CCN2CCCC2CCOCC2)o1 | 1,375,313,710 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] |
CCc1nc([C@@H](C)N2C[C@H](O)[C@H](NC(=O)c3cc(C#N)c[nH]3)C2)n[nH]1 | 1,083,392,757 | [C][C][C][=N][C][Branch2][Ring1][P][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][Ring1][S][=N][NH1][Ring2][Ring1][#Branch1] |
C[C@@H]1C[C@@](O)(C(=O)Cc2ccncc2)[C@@H](C)O1 | 1,943,294,852 | [C][C@@H1][C][C@@][Branch1][C][O][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][O][Ring1][S] |
C[C@@H]1C[C@H]1CC[C@@H](CCn1cccn1)NN | 2,211,601,331 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C@@H1][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][N] |
COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COCc3ccco3)CC2)cc1[N+](=O)[O-] | 23,410,686 | [C][O][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C@@H1][Branch1][C][O][C][O][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1] |
CCC[C@@](C)(CN)Oc1nccnc1C | 1,908,952,587 | [C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C] |
C[C@@H]1CCCN(CC2(C)CCOCC2)[C@@H]1CN | 1,940,401,087 | [C][C@@H1][C][C][C][N][Branch1][=N][C][C][Branch1][C][C][C][C][O][C][C][Ring1][#Branch1][C@@H1][Ring1][=C][C][N] |
CCOCCC(=O)NC[C@@H]1CCCC[C@H]1NC(=O)C1(CC)CCC1 | 1,358,555,382 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][Ring1][=Branch1] |
CCOc1cc2c(cc1NC(=O)C(=O)N1CCC[C@@H](C(=O)N3CCOCC3)C1)O[C@H](C)C2 | 490,050,946 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][O][C@H1][Branch1][C][C][C][Ring2][Ring1][O] |
CCO[C@H]1COCC[C@H]1NC(=O)N(C)Cc1ccc(Cl)cc1 | 352,550,878 | [C][C][O][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
COc1ccc(-c2cc(C(=O)N3CC4(CCCN4C(=O)c4cc(=O)ccn4C)C3)n[nH]2)cc1 | 1,844,694,713 | [C][O][C][=C][C][=C][Branch2][Ring2][S][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][N][Ring1][#Branch1][C][C][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C] |
Cc1nccnc1CCNC(=O)C(=O)Nc1sccc1C#N | 343,320,857 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N] |
C[C@@H](CN(C)C(=O)[C@@H](C)C1CCCC1)NC(=O)c1ncccc1F | 1,427,712,956 | [C][C@@H1][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][F] |
Cc1[nH][nH]c(=N)c1CN[C@@H](C)CCC1CC1 | 1,982,036,767 | [C][C][NH1][NH1][C][=Branch1][C][=N][C][=Ring1][=Branch1][C][N][C@@H1][Branch1][C][C][C][C][C][C][C][Ring1][Ring1] |
O=C(O)[C@@]12C[C@H]1CN(CC1=CCCC1)C2 | 693,215,432 | [O][=C][Branch1][C][O][C@@][C][C@H1][Ring1][Ring1][C][N][Branch1][=Branch2][C][C][=C][C][C][C][Ring1][Branch1][C][Ring1][N] |
C=C(C)CCNC1CCN(C(=O)CCNC(=O)[C@@H]2C[C@H]2C)CC1 | 1,200,887,880 | [C][=C][Branch1][C][C][C][C][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][P] |
Cc1nc(CN[C@H]2C[C@@H](NC(=O)C[C@H](C)c3ccncc3)C2)cs1 | 1,370,649,201 | [C][C][=N][C][Branch2][Ring1][=C][C][N][C@H1][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][S][=C][S][Ring2][Ring1][#Branch1] |
COc1cc([C@]2(N)CCc3cccnc32)ncn1 | 2,040,342,327 | [C][O][C][=C][C][Branch1][P][C@][Branch1][C][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][=N][C][=N][Ring1][S] |
C[C@@H]1CN(C)CCN1C[C@@H]1CCC2(CCC2)O1 | 1,966,204,252 | [C][C@@H1][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C][C@@H1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring1][Branch2] |
Cc1nccc(CNC2(c3ncc(Br)cn3)CCC2)n1 | 923,002,090 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][Branch1][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][C][Ring1][O][=N][Ring2][Ring1][Ring1] |
CCCCOCCCN1C(=O)C(c2ccccc2OC)=C(N(C)C2CCN(C)CC2)C1=O | 170,059,818 | [C][C][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][S][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O] |
Cc1cc(O[C@@H]2COCCN(C(=O)OC(C)(C)C)C2)c(N)cc1F | 2,021,579,751 | [C][C][=C][C][Branch2][Ring1][#Branch2][O][C@@H1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][=C][Branch1][C][N][C][=C][Ring2][Ring1][=Branch1][F] |
COCC(=O)N(C)CC(=O)N[C@@]1(C)CCN(c2ccncc2C#N)C1 | 1,110,819,903 | [C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][N][Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][Ring1][=C] |
C[C@H](O)[C@](C)(CNC(=O)c1cc(F)c(F)cc1N)Cc1ccccc1 | 1,556,498,908 | [C][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H]1[C@@H](NCc2ncccc2F)C[C@H]2CC[C@H]1N2 | 925,623,558 | [C][C@@H1][C@@H1][Branch1][N][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C@H1][C][C][C@H1][Ring1][S][N][Ring1][Branch1] |
c1ccc(CO[C@@H]2CCN[C@@H]3CC[C@H]32)nc1 | 1,988,710,753 | [C][=C][C][=C][Branch1][#C][C][O][C@@H1][C][C][N][C@@H1][C][C][C@H1][Ring1][Ring2][Ring1][Branch2][N][=C][Ring1][S] |
CCc1ccc(CC(=O)N(C)CCCNCC=C(Cl)Cl)nc1 | 1,322,701,352 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][=C][Branch1][C][Cl][Cl][N][=C][Ring2][Ring1][Ring2] |
Cc1cc(C(=O)NC2CCN(C(=O)C(=O)NC[C@H](c3ccnn3C)C(C)C)CC2)c(C)o1 | 685,481,186 | [C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][#C] |
C[C@@H](C(=O)Nc1ccc(NC(=O)C2(C(=O)OC(C)(C)C)CC=CC2)cc1)n1cncn1 | 1,514,900,196 | [C][C@@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=N][C][=N][Ring1][Branch1] |
CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(I)cc1OC | 1,588,266,548 | [C][C][C][C][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][O][C] |
CN(CCOCC1CCC1)[C@H](CN)c1ccn(Cc2ccccc2)n1 | 2,316,530,525 | [C][N][Branch1][O][C][C][O][C][C][C][C][C][Ring1][Ring2][C@H1][Branch1][Ring1][C][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N] |
Cc1onc(O[C@H]2COCC[C@@H]2C)c1C(=O)O | 1,999,800,604 | [C][C][O][N][=C][Branch1][O][O][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][C][C][=Ring1][=N][C][=Branch1][C][=O][O] |
CN(C(=O)[C@]1(N)C[C@@H](O)C1)C1(C)CCCCC1 | 2,018,029,535 | [C][N][Branch1][P][C][=Branch1][C][=O][C@][Branch1][C][N][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1] |
Cc1nsc(C)c1[C@H](N)c1ccc2cc(Br)ccc2c1 | 2,281,147,694 | [C][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O] |
CO[C@@H]1CC[C@@H]1C[C@H](C[C@@H]1CCOC1)NN | 1,901,319,209 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C@H1][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][N][N] |
Cc1ccccc1/C=C/C(=O)Nn1cnnc1 | 253,458,130 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][N][C][=N][N][=C][Ring1][Branch1] |
COc1ncccc1CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)C1(O)CCC1)C2 | 1,794,092,160 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][Ring1][P] |
CCCN[C@H](c1ccoc1)[C@@H](C)N1CC(NC(=O)OC(C)(C)C)C1 | 2,014,682,817 | [C][C][C][N][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C@@H1][Branch1][C][C][N][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] |
N[C@@H](CCN1CCO[C@@H]2CCCCC[C@H]21)COCc1ccccc1 | 2,017,545,294 | [N][C@@H1][Branch2][Ring1][C][C][C][N][C][C][O][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@@H](NC(=O)C1=CC[C@H](N)C1)C(C)(F)F | 1,981,156,579 | [C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][F][F] |
Cc1cc(C)cc(NC(=O)c2ccc(Nc3ccc(F)cc3)cn2)c1 | 244,169,346 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][=C][=C][Ring2][Ring1][Branch2] |
CC(=O)N1CCN(/C(O)=N/[C@@H]2C[C@H](C)N(C3CC3)C2)[C@H](C)C1 | 330,096,699 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][/C][Branch1][C][O][=N][/C@@H1][C][C@H1][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
O=C(O)C(=O)CC1(C(F)(F)F)CCC1 | 1,885,259,493 | [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Branch2] |