smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C=CC=CCCN(C)C1CC(C(N)=O)C1 | 1,960,235,416 | [C][=C][C][=C][C][C][N][Branch1][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch1] |
FC(F)[C@@H]1CNC[C@H]([C@@]23CCOC[C@@H]2C3)C1 | 1,905,464,159 | [F][C][Branch1][C][F][C@@H1][C][N][C][C@H1][Branch1][N][C@@][C][C][O][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][=N] |
COc1ccccc1/C=C(\C(=O)NC[C@H]1CCCCN1S(C)(=O)=O)c1ccccc1 | 804,691,326 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][Branch2][Ring1][#Branch1][\C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)C#CC(=O)N1C[C@H]2CC[C@H]1[C@@H](CNCC(=O)NC(N)=O)C2 | 1,177,748,270 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][=C][C][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][Ring1][#C] |
O=C(NC[C@H]1CC=CCC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 | 520,652,032 | [O][=C][Branch1][O][N][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] |
CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1[C@H](N)[C@H]1[C@H]2CCCCC[C@H]21 | 2,002,804,265 | [C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][C@H1][Branch1][C][N][C@H1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][Branch2] |
CC[C@](Nc1c(C)cc(F)cc1Br)(C(=O)O)C(C)(C)C | 2,376,736,728 | [C][C][C@][Branch1][P][N][C][=C][Branch1][C][C][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)=CCC[C@@H](N)[C@@H](CNC(=O)OC(C)(C)C)C1CCCCC1 | 1,945,053,740 | [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][N][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
CCCc1n[nH]cc1C(=O)N(CCCNC(=O)C(N)=O)C1CC1 | 1,352,603,348 | [C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C][C][Ring1][Ring1] |
CCOC(=O)N1CCN(C(=O)c2c(CC)oc3ccccc23)CC1 | 157,811,262 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H]1CNCc1cnccn1 | 2,210,495,137 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][N][C][C][=C][N][=C][C][=N][Ring1][=Branch1] |
CC(C)[C@@H]1CC[C@@](OCCCN)(c2nc(Br)nn2C)C1 | 2,294,372,894 | [C][C][Branch1][C][C][C@@H1][C][C][C@@][Branch1][=Branch1][O][C][C][C][N][Branch1][N][C][=N][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][C][Ring1][P] |
COc1ccccc1[C@H](CNC(=O)/C=C\c1ccncn1)OC(C)C | 492,593,309 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=N][C][=N][Ring1][=Branch1][O][C][Branch1][C][C][C] |
COc1cc(C)cc(C)c1[C@@H](O)C(OC)OC | 300,122,463 | [C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][Branch1][Ring1][O][C][O][C] |
C#CCN1CCC[C@H](NC(=O)C(=O)Nc2ccc(C#N)cc2OC)C1 | 1,333,585,181 | [C][#C][C][N][C][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][=Branch1] |
CCN(CC1CCC1)C(=O)[C@@H](N)C1CC1 | 399,221,714 | [C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][Ring1][Ring1] |
COC1(c2noc([C@@H]3C[C@@H]3[C@@H](C)N)n2)CCC1 | 2,006,372,531 | [C][O][C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][Branch1][C][C][N][=N][Ring1][O][C][C][C][Ring1][#C] |
Cc1nonc1CC(=O)N[C@H]1CN(c2ccc(C#N)nn2)CC[C@@H]1C | 1,067,968,011 | [C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][C][C@@H1][Ring1][=C][C] |
CCc1ccc(CNC[C@H]2C[C@H](O)C2)nc1 | 720,893,213 | [C][C][C][=C][C][=C][Branch1][=N][C][N][C][C@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1][N][=C][Ring1][=C] |
CCSCCC(=O)N(C)C[C@@H]1CCN(C(=O)C2(C3CC3)CC2)C1 | 1,356,713,799 | [C][C][S][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][C][Ring1][=N] |
CC[C@H](C)[C@H](CNC(=O)c1cccc(N)c1Br)OC | 382,040,182 | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Br][O][C] |
CCC(CC)C(=O)Nc1cccc(C(=O)NC2CCCCCCC2)c1 | 59,290,186 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][=C][Ring1][P] |
Cc1nc(N)sc1C(=O)NC[C@@H]1CCN(C(=O)Cn2ccnc2C)[C@@H]1c1cccnc1 | 1,807,247,964 | [C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COC[C@@]1(NCCc2ccccc2)CCN(C(=O)OC(C)(C)C)C1 | 1,995,970,828 | [C][O][C][C@@][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1] |
COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 | 18,211,310 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C@H1][Branch1][C][C][C][Ring1][O] |
COc1ccc(C(=O)N2CCO[C@H](C(F)F)CC2)c(OC(C)C)c1 | 634,165,812 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] |
CCn1ccnc1[C@H](O)[C@@]1(CN)CCC12CCC2 | 2,047,941,249 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][O][C@@][Branch1][Ring1][C][N][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
CCc1nn(C)c(CC)c1CNC(=O)C(=O)NCCC(=O)Nc1cc(Cl)ccc1OC | 584,019,831 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] |
C[C@@H](Cn1cccn1)C(=O)N[C@@H]1CCc2nc(NC(=O)[C@@H]3CCC(=O)N3C)sc2C1 | 1,823,045,614 | [C][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][S][C][=Ring1][#C][C][Ring2][Ring1][Ring1] |
CCCN[C@H](CO)CCSc1ncc(C)[nH]1 | 1,939,205,289 | [C][C][C][N][C@H1][Branch1][Ring1][C][O][C][C][S][C][=N][C][=C][Branch1][C][C][NH1][Ring1][=Branch1] |
CSCC(=O)N[C@H]1CCN(c2ccc(C#N)cn2)[C@@H](C)C1 | 1,112,457,718 | [C][S][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C@@H1][Branch1][C][C][C][Ring1][#C] |
O=C(c1ccc(Br)cc1Cl)c1cnn2c1CNCC2 | 2,230,378,347 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][C][=N][N][C][=Ring1][Branch1][C][N][C][C][Ring1][=Branch1] |
CC(C)(CNC(=O)C1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1)[C@H]1CCCCO1 | 758,650,023 | [C][C][Branch1][C][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C@H1][C][C][C][C][O][Ring1][=Branch1] |
CCn1cc(C(=O)N[C@@H]2CN(c3cnc(C#N)cn3)CC[C@@H]2C)nn1 | 1,067,969,634 | [C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][C@@H1][Ring1][=C][C][N][=N][Ring2][Ring1][#Branch1] |
CCOC(=O)C1(C(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)CC1 | 742,243,099 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][S][/C][=Branch1][P][=C][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][S][=O][C][C][Ring2][Ring1][=Branch2] |
Cc1nc(CN2CCN([C@@H]3CCN(C(=O)C#CC4CC4)C3)CC2)n[nH]1 | 1,052,026,036 | [C][C][=N][C][Branch2][Ring2][C][C][N][C][C][N][Branch2][Ring1][Branch1][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Ring1][N][C][C][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][Branch2] |
CCC(CC)NC(=O)[C@@H]1CN(C(=O)C(=O)N[C@H](CCO)C(C)(C)C)c2ccccc2O1 | 438,806,675 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring2][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] |
O=C(Nc1snnc1C(=O)O)N[C@@H]1CCS(=O)(=O)C1 | 1,893,233,691 | [O][=C][Branch1][=C][N][C][S][N][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CC(C)N(CC[C@H](O)c1ccc2sccc2c1)C(=O)OC(C)(C)C | 702,315,458 | [C][C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][C@H1][Branch1][C][O][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(C[C@@H]1CCO1)C[C@@]12C[C@H]3CC[C@H](N3)[C@@H]1C2 | 2,302,375,554 | [C][N][Branch1][Branch2][C][C@@H1][C][C][O][Ring1][Ring2][C][C@@][C][C@H1][C][C][C@H1][Branch1][Ring2][N][Ring1][Branch1][C@@H1][Ring1][Branch2][C][Ring1][=Branch2] |
CCC[C@@H](C)C(=O)N1C[C@@H]2CCC[C@H](C1)N2C(=O)CCOC(C)C | 1,453,600,720 | [C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C] |
CC[C@@H](N)C(=O)NCc1coc2ccccc12 | 1,963,310,439 | [C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
C#Cc1ccc(C(=O)N(C)[C@H]2CCN(C(=O)c3ncccn3)C2)cn1 | 939,260,355 | [C][#C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=N][Ring2][Ring1][#Branch1] |
Cc1cc([C@@H](O)[C@H]2CCOCCN2C(=O)OC(C)(C)C)cc(C)n1 | 2,249,003,455 | [C][C][=C][C][Branch2][Ring1][O][C@@H1][Branch1][C][O][C@H1][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] |
O=c1ccccn1CCN1CCC(CCCBr)CC1 | 401,124,050 | [O][=C][C][=C][C][=C][N][Ring1][=Branch1][C][C][N][C][C][C][Branch1][Branch1][C][C][C][Br][C][C][Ring1][#Branch2] |
Cc1cc(Br)cc(C(=O)N[C@@H]2C[C@@]3(C)CCO[C@@H]23)c1N | 2,286,824,252 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C@@][Branch1][C][C][C][C][O][C@@H1][Ring1][Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C][N] |
CN(C(=O)c1ccc(N)cn1)[C@@H]1CCC1(C)C | 694,297,590 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C] |
CC(C)[C@@H](CNC(=O)c1nc[nH]n1)NCc1ccc(C(C)(C)C)cc1 | 1,419,922,426 | [C][C][Branch1][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] |
O[C@@H]1CC[C@@H]2CCN(CCC3CNC3)C[C@@H]2C1 | 2,024,502,973 | [O][C@@H1][C][C][C@@H1][C][C][N][Branch1][=Branch2][C][C][C][C][N][C][Ring1][Ring2][C][C@@H1][Ring1][N][C][Ring1][S] |
Cc1cc(C(=O)N(C)C2CC(Nc3ncccc3C#N)C2)ncn1 | 1,069,724,497 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring1][=N][=N][C][=N][Ring2][Ring1][#Branch1] |
C[C@H](CC(F)F)NC[C@H]1C[C@@H]2OCCN[C@@H]2C1 | 2,022,251,628 | [C][C@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][N][C][C@H1][C][C@@H1][O][C][C][N][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
O=C(NNC(=S)NC1CC1)c1ccccc1O | 6,333,835 | [O][=C][Branch1][=N][N][N][C][=Branch1][C][=S][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
CNC(=O)NNC(=O)c1cc2c(OC)ccc(F)c2[nH]1 | 793,174,384 | [C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][F][=C][Ring1][=Branch2][NH1][Ring1][N] |
CC(C)Oc1cc(NC(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)ccc1C(N)=O | 788,778,764 | [C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch2][C][Branch1][C][N][=O] |
C[C@H](CN(C)[C@@H]1CCC(=O)NC1=O)NC(=O)C12CCN(CC1)C2 | 1,716,501,795 | [C][C@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@@H]1C(=O)CCN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)[C@@H]1C | 2,304,220,904 | [C][C@@H1][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C@@H1][Ring2][Ring1][=Branch1][C] |
COc1ccc(O)c([C@@H](C)NC(=O)NC[C@@H]2CCCN2C)c1 | 729,051,220 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] |
Cc1nc(S(=O)(=O)N2CCN(C(=O)NC[C@H](c3cccs3)N(C)C)CC2)cs1 | 491,232,356 | [C][C][=N][C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1][=C][S][Ring2][Ring1][O] |
COC[C@H](CC(=O)O)N[C@@H]1CC[C@@H](C)C1 | 1,934,152,449 | [C][O][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C@@H1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1] |
CN(C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1cccc2cc[nH]c12 | 870,821,681 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] |
CC(C)[S@](=O)C[C@@H]1CNC[C@@H](C)C1 | 1,954,090,523 | [C][C][Branch1][C][C][S@][=Branch1][C][=O][C][C@@H1][C][N][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
Cc1ncc2n1CC[C@H](C(=O)N[C@@H](C)CNCCCC(C)(C)C)C2 | 1,483,266,121 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2] |
COc1cncc(N2C[C@@H](C)CC[C@@H]2CO)c1 | 2,214,242,261 | [C][O][C][=C][N][=C][C][Branch1][=C][N][C][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][O][=C][Ring1][#C] |
CC[S@@](C)(=O)=NCCNCC[C@@H]1CCCO1 | 1,987,418,277 | [C][C][S@@][Branch1][C][C][=Branch1][C][=O][=N][C][C][N][C][C][C@@H1][C][C][C][O][Ring1][Branch1] |
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)COC(=O)COc2ccccc2)C1=O | 18,191,838 | [C][C@][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=N][=O] |
C[C@]1(CN2CCCc3ccncc32)COCCN1 | 2,081,186,514 | [C][C@][Branch1][S][C][N][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][O][C][C][N][Ring1][P] |
CC1(C)[C@H](O)CCC[C@H]1N1CC[C@H](O)C1(C)C | 2,005,200,283 | [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C][C@H1][Ring1][Branch2][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][Branch1][C][C][C] |
CC[C@@H](OC)C(=O)N(C)[C@H]1CCN(CCOC2CCCCCC2)C1 | 1,421,306,420 | [C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][N][Branch1][=N][C][C][O][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][#C] |
CSC1(CNC(=O)N2CC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)C2)CCN(C)CC1 | 811,939,989 | [C][S][C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][Ring1][P][C][C][N][Branch1][C][C][C][C][Ring2][Ring1][N] |
CCc1cnc(-c2nc[nH]c(=NC)c2F)s1 | 1,902,223,719 | [C][C][C][=C][N][=C][Branch1][=C][C][N][=C][NH1][C][=Branch1][Ring1][=N][C][C][=Ring1][Branch2][F][S][Ring1][=C] |
C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@H](N)CC1C2(CCC2)C12CCC2 | 2,024,433,342 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
C[C@H](CNC(=N)N1CCOCC1)OC(C)(C)C | 2,017,272,216 | [C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=N][N][C][C][O][C][C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@](N)(CCCOCCOCC1CC1)C(=O)O | 400,701,220 | [C][C@@][Branch1][C][N][Branch1][=C][C][C][C][O][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O] |
COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N[C@@H]3CCCN(CC(N)=O)C3)cc2)c1C | 1,322,787,220 | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch2][C] |
Cc1c(C(=O)N2CCO[C@]3(COCCN(C(=O)Cc4ccccc4Cl)C3)C2)cnn1C | 1,834,423,013 | [C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][=Branch2][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][P][C][Ring2][Ring1][=Branch1][C][=N][N][Ring2][Ring1][=N][C] |
COCC(=O)N1C[C@@H](C(=O)OCC2CCN(C)CC2)OC1=O | 1,853,657,933 | [C][O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][O][C][Ring1][S][=O] |
CC(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(OC(C)C)c(Cl)c3)C2)C1 | 1,834,720,383 | [C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring2][Ring2][C][O][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2] |
CCN(CCCN(C)C)CCCC(C)(C)N | 230,719,800 | [C][C][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][N] |
Cc1nccn1C[C@H](N)c1ccc2c(c1)COC2 | 693,372,820 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] |
O=C(NC[C@@H](O)C(=O)O)NC[C@@]1(Br)CC1(F)F | 2,023,771,418 | [O][=C][Branch1][N][N][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][N][C][C@@][Branch1][C][Br][C][C][Ring1][Ring2][Branch1][C][F][F] |
COc1c(C)cc(S(=O)(=O)NC[C@H](C)c2ccccn2)cc1C | 657,039,776 | [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C] |
O=C(Nc1nccc(O)n1)[C@H]1CC2(CCC2)CO1 | 1,969,054,747 | [O][=C][Branch1][=N][N][C][=N][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][O][Ring1][Branch2] |
C[C@H](O)[C@H]1CCN(C(=O)c2ccc(F)s2)C1 | 613,355,231 | [C][C@H1][Branch1][C][O][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][S][Ring1][=Branch1][C][Ring1][=N] |
C=CC(C)(C)C(=O)N1C[C@H](O)[C@H](CNC(=O)/C=C(\C)CC)C1 | 1,081,459,359 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][C][Ring1][#C] |
CNS(=O)(=O)c1ccc(CCC(=O)N[C@@H]2CCN(CCCc3ccccc3)C2=O)cc1 | 426,839,943 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][#Branch2] |
COC(OC)C(=O)N1CCC([C@@H]2CCCCN2C(=O)c2cnc3c(c2)CCNCC3)CC1 | 1,831,148,003 | [C][O][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch2] |
Cc1ccc(NC(=O)c2ccc(C(C)(C)C(F)(F)F)cc2)cc1NC(=O)c1ccncc1 | 434,123,267 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CCCN1CCC[C@H]1C(=O)N(C)CCN(C(=O)C=C1CCC1)C(C)C | 1,511,694,717 | [C][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][C][Branch1][C][C][C] |
CO[C@@H]1CCC[C@@H]([C@@](O)(C(=O)O)C2CC2)C1 | 1,979,588,315 | [C][O][C@@H1][C][C][C][C@@H1][Branch1][P][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][Ring1][=C] |
Cn1nc(C(=O)Nc2cc([C@@H]3CCCCN3C(=O)/C=N/N3CCCCC3)[nH]n2)c2c1CCC2 | 1,818,718,192 | [C][N][N][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][/C][=N][/N][C][C][C][C][C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][C][C][C][Ring1][Branch1] |
CCN(C(=O)/C=C\c1ccc[nH]1)[C@H](C)CNC(=O)c1cc(C)[nH]c1C | 1,702,028,183 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][NH1][Ring1][Branch1][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=Ring1][=Branch1][C] |
CCOC(=O)c1nn(-c2ncc(C)c(C)c2C)c(C(F)(F)F)c1N | 2,078,862,145 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][S][C][=N][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][N] |
CC[C@H]1[C@@H](C(=O)O)CCN1C(=O)N(C)CCCOCc1ccccc1 | 690,675,027 | [C][C][C@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC(CC)(CNC(=O)C1=CCNCC1)N(C)Cc1ccccc1 | 1,949,458,690 | [C][C][C][Branch1][Ring1][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][N][C][C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CO[C@@H](C)C(=O)N1CCCC[C@@H]1CCNC(=O)c1ccc(C)cc1 | 1,375,890,764 | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
Cc1cc(C(=O)CN(C)[C@H]2CCN(C)[C@H](C)C2)c(C)n1-c1ccccc1 | 754,668,116 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][Branch1][C][C][C@H1][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H](C1CC1)N(Cc1ccccc1)C[C@@](NC1CC1)(C(N)=O)C1CC1 | 385,517,063 | [C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][Ring1][Ring1] |
CCCn1ccc([C@H](O)C[C@@H]2CN[C@@H](C)C2)n1 | 2,249,188,287 | [C][C][C][N][C][=C][C][Branch1][S][C@H1][Branch1][C][O][C][C@@H1][C][N][C@@H1][Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][=C] |
CN(C)c1nc(Br)c(C=O)n1C | 82,326,695 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][Br][=C][Branch1][Ring1][C][=O][N][Ring1][Branch2][C] |
N[C@@H]1CCCN(C(=O)[C@H]2CCC[C@@H]2C(F)F)C1 | 2,249,206,952 | [N][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][Branch1][C][F][F][C][Ring1][S] |