smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@@H]1NC[C@H]1Nc1cccc(C(=O)NC)c1C | 2,076,306,344 | [C][C][C@@H1][N][C][C@H1][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][C] |
CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)C(=O)Nc1ccc(CC(=O)NC(C)C)cc1)CC2 | 494,428,821 | [C][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][C][C][Ring2][Ring1][Branch2] |
Cc1nc([C@H](N)[C@@H](O)c2sccc2Cl)c(Br)[nH]1 | 1,943,797,839 | [C][C][=N][C][Branch1][P][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][S][C][=C][C][=Ring1][Branch1][Cl][=C][Branch1][C][Br][NH1][Ring1][S] |
CC1(C)C[C@H]1C(=O)NCCc1ccc(CNC(=O)c2ccco2)cc1 | 1,397,706,951 | [C][C][Branch1][C][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C] |
CC(C)N1CC[C@H](Nc2cccn3cnnc23)C1 | 2,056,956,281 | [C][C][Branch1][C][C][N][C][C][C@H1][Branch1][#C][N][C][=C][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][#C] |
C[C@@H]1C[C@]1(CN)CN1CCCC[C@@H]1CF | 1,961,489,922 | [C][C@@H1][C][C@][Ring1][Ring1][Branch1][Ring1][C][N][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][F] |
C[C@H](CN)[C@@H](C)N1CCP(C)(=O)CC1 | 1,956,892,474 | [C][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][C][N][C][C][P][Branch1][C][C][=Branch1][C][=O][C][C][Ring1][Branch2] |
C[C@@](C(=O)O)(c1ccco1)N1C[C@H]2C[C@@H](C1)N(Cc1ccccc1)C2 | 2,323,686,169 | [C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
C[C@H](Cc1cccs1)NC(=O)C(=O)N1CC[C@H](C(F)(F)F)[C@H]1C | 1,326,403,747 | [C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring1][=Branch2][C] |
Cn1c(=O)oc2cc(NCC(F)F)ccc21 | 1,161,813,730 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][Branch2][N][C][C][Branch1][C][F][F][=C][C][=C][Ring1][O][Ring1][#C] |
CC[C@H](C)COC(=O)[C@@H]1CC(=O)N(C(=O)c2ncoc2C2CCC2)C1 | 1,854,698,901 | [C][C][C@H1][Branch1][C][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][P] |
C[C@@H](C(=O)NCCNC(=O)[C@@]12COC[C@@H]1C2)N1CCCCC1=O | 1,491,356,796 | [C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=O] |
Cc1ccc(C(=O)NC[C@@H]2CCN2Cc2ccccc2C#N)nn1 | 1,038,240,699 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][=N][Ring2][Ring1][#Branch1] |
CCC[C@@H]1C[C@@H]1C(=O)NC[C@@H](CO)C1CC1 | 360,618,591 | [C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1] |
CC(C)CNC(=O)N[C@H]1C[C@H]2CC[C@H]1CC2=O | 2,307,928,040 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1][=O] |
Cc1cccnc1CN[C@@H](C)[C@H](C)NC(=O)c1ccc(C2CC2)cn1 | 1,393,988,364 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring1][=Branch2] |
CC(C)(C)OC(=O)N(C[C@@H](O)C[C@H]1C[C@](C)(F)C1)[C@@H]1CCOC1 | 2,244,923,971 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C@@H1][Branch1][C][O][C][C@H1][C][C@][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch1][C@@H1][C][C][O][C][Ring1][Branch1] |
C[C@H](C(=O)N[C@H]1[C@@H]2CN(C(=O)C[C@H]3C=CCCC3)C[C@@H]21)C(F)(F)F | 1,703,995,855 | [C][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F] |
CNCc1cnn(C)c1S(=O)(=O)N(C)Cc1cnns1 | 2,144,011,690 | [C][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=N][S][Ring1][Branch1] |
Nc1ccc(N2[C@H]3CCC[C@H]2CNC3)c(CO)c1 | 2,219,176,520 | [N][C][=C][C][=C][Branch1][=C][N][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][N][C][Ring1][Branch2][C][Branch1][Ring1][C][O][=C][Ring1][P] |
Cc1nc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4ccc5nncn5c4)C[C@@H]32)cs1 | 1,785,292,979 | [C][C][=N][C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2][=C][S][Ring2][Ring1][=C] |
C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN(C2(CN)CCC(F)CC2)C1 | 2,250,145,316 | [C][C@H1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Branch1][S][C][Branch1][Ring1][C][N][C][C][C][Branch1][C][F][C][C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1] |
C[C@@H](CCNCc1cccnc1)NC(=O)c1ccc2c(c1)C[C@H](C)O2 | 1,716,181,489 | [C][C@@H1][Branch1][=N][C][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][O][Ring1][#Branch1] |
CCN[C@H](c1nncs1)[C@H](O)c1cccc(F)c1Br | 2,091,385,134 | [C][C][N][C@H1][Branch1][Branch2][C][=N][N][=C][S][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br] |
CCOCCC(=O)N1C[C@H](O)[C@H](NC(=O)[C@@]2(F)CCOC2)C1 | 1,719,301,312 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][O][C][Ring1][=Branch1][C][Ring1][#C] |
CNCC(=O)N[C@@H]1CCCCCC1(F)F | 1,932,352,108 | [C][N][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][F][F] |
CC(C)C[C@@H](C)CC(=O)NCC1(O)CN(CC=C(Cl)Cl)C1 | 1,440,086,284 | [C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][Branch2][C][C][=C][Branch1][C][Cl][Cl][C][Ring1][#Branch2] |
C=CC(C)(C)CC(=O)N[C@H]1CCN(Cc2cc(C)on2)C[C@@H]1O | 1,099,849,865 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][N][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C@@H1][Ring1][=N][O] |
C#C[C@H](CO)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1I | 1,625,165,459 | [C][#C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][I] |
COc1ccncc1[C@H](OCCN)[C@H]1C[C@H]1C | 2,252,416,894 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][Branch1][O][C][C][N][C@H1][C][C@H1][Ring1][Ring1][C] |
COC[C@@H]1CCO[C@@H]1c1nnc(N(C)Cc2ccon2)n1C[C@H](c1cccnc1)C(C)C | 1,555,733,151 | [C][O][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=N][N][=C][Branch1][=N][N][Branch1][C][C][C][C][C][=C][O][N][=Ring1][Branch1][N][Ring1][=N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C] |
CO[C@H]1c2ccccc2C[C@H]1NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)OC(C)(C)C | 1,639,286,564 | [C][O][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC1(C(=O)N2CC[C@@H](N)C2(C)C)CCOCC1 | 2,005,749,879 | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][Branch1][C][C][C][C][C][O][C][C][Ring1][S] |
O=C(O)C[C@@H]1CCCN1Cc1ncc2n1CCC2 | 2,316,358,756 | [O][=C][Branch1][C][O][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] |
CN(C)c1cccc(CNC(=O)C(=O)N[C@@H]2CCN(c3ccccc3C(F)(F)F)C2=O)n1 | 581,967,599 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C][=O][=N][Ring2][Ring1][=N] |
CC[C@H](C)CN1CCc2ccccc2[C@@H]1CNC(=O)Cc1ccon1 | 1,368,751,119 | [C][C][C@H1][Branch1][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1] |
CCCCN(C(=O)/C=C\c1cnccc1C)c1c(O)nc(=O)n(CCC)c1N | 783,722,975 | [C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][/C][=C][\C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][=Ring1][O][N] |
CCn1cnc(C(=O)N(C)C2CC(Nc3ncccc3C#N)C2)c1 | 1,069,755,200 | [C][C][N][C][=N][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][=C][Ring2][Ring1][=Branch1] |
C[C@@H]1CN(CCC(=O)N2CCNCC2)C[C@@H](C)S1(=O)=O | 400,837,819 | [C][C@@H1][C][N][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][S][Ring1][P][=Branch1][C][=O][=O] |
C[C@@H](c1ccco1)N(C)C(=O)c1cc(O)nn1C | 1,913,090,553 | [C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][N][Ring1][=Branch1][C] |
CCC[C@H](C[C@@H](O)Cc1ccccc1C(C)C)NC(=O)OC(C)(C)C | 2,027,467,559 | [C][C][C][C@H1][Branch2][Ring1][Ring2][C][C@@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H](N[C@@H]1[C@H]2CC[C@@H]1C[C@H](N)C2)C1(CO)CC1 | 2,249,359,404 | [C][C@H1][Branch1][P][N][C@@H1][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][C][N][C][Ring1][Branch2][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1] |
C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCN2C(=O)C(=O)Nc2cccc(OCC(F)(F)F)c2)C1 | 440,215,110 | [C][C@@H1][C][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][Ring2][Ring1][=N] |
C[C@H](C(=O)O)S(=O)(=O)Cc1ccsc1 | 36,866,865 | [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1] |
Cc1c(C(=O)NC2CCC3(CC2)OCCO3)nc(O)c2ccccc12 | 847,351,920 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] |
C[C@@H]1CN(C/C=C/C(C)(C)N)C[C@@H](C)O1 | 1,933,087,468 | [C][C@@H1][C][N][Branch1][N][C][/C][=C][/C][Branch1][C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][C][O][Ring1][=C] |
Cc1ccc(C(C)C)c(OCC(=O)N2CCCn3nncc3C2)c1 | 894,257,513 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][N][N][=N][C][=C][Ring1][Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] |
CN(C)c1ncc([C@@H](F)[C@H]2CCNC2)cn1 | 1,993,943,215 | [C][N][Branch1][C][C][C][=N][C][=C][Branch1][N][C@@H1][Branch1][C][F][C@H1][C][C][N][C][Ring1][Branch1][C][=N][Ring1][=N] |
COCCN1CCN(C(=O)c2ccccc2OCC2CC2)C(C)(C)C1 | 650,832,039 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Branch1] |
C[C@@]1(N[C@@H]2CCCSC2)CCS(=O)(=O)C1 | 61,574,313 | [C][C@@][Branch1][#Branch2][N][C@@H1][C][C][C][S][C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=C] |
CC(C)N1CCN([C@@H]2CCN(C(=O)C(=O)N[C@@H](c3ccccc3)c3nccn3C)C2)CC1 | 559,527,523 | [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][Branch2][C@@H1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=N] |
O=C1NCCCc2nc(S)sc21 | 1,953,493,877 | [O][=C][N][C][C][C][C][N][=C][Branch1][C][S][S][C][=Ring1][=Branch1][Ring1][O] |
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)c1 | 761,022,160 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2] |
CCN(CC)C(=O)Nc1ccc([C@@H](C)NC(=O)c2sc(C)cc2OC(F)F)cc1 | 510,045,520 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch1] |
C1C[C@]2(CN3CCO[C@@H](C4CC4)C3)C[C@@H]2CN1 | 1,998,309,628 | [C][C][C@][Branch1][P][C][N][C][C][O][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C@@H1][Ring1][=N][C][N][Ring1][P] |
Cc1cc(CNC(=O)OC(C)(C)C)oc1C(=O)OC[C@@H]1CCO1 | 1,772,373,667 | [C][C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][C][=Ring1][=C][C][=Branch1][C][=O][O][C][C@@H1][C][C][O][Ring1][Ring2] |
CCn1cnc([C@@]2(F)CN[C@]3(CCOC3)C2)c1 | 1,949,553,853 | [C][C][N][C][=N][C][Branch2][Ring1][Ring1][C@@][Branch1][C][F][C][N][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][=C][Ring1][#C] |
C[C@H](O)C[C@@H](C)CNC(=O)NCc1nnc2n1CCNC2=O | 1,365,251,385 | [C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][Ring1][=Branch1][=O] |
CO[C@@H](CN1CC[C@]2(CCN(C)C2)C1)C(C)C | 1,969,682,578 | [C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][C@][Branch1][#Branch2][C][C][N][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][C][C][C] |
CC1(C)C[C@@H]1CCN1CCN(C2CNC2)CC1 | 1,921,543,311 | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][C][N][C][C][N][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][C][C][Ring1][#Branch2] |
CCC(CC)CC(=O)N1C[C@@H]2CCN(C(=O)[C@H](C)SC)[C@@H]2C1 | 1,371,426,819 | [C][C][C][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C@@H1][Ring1][O][C][Ring1][=C] |
C[C@H](CN1C[C@H]2CCCC[C@@]21C)N1CC(N)C1 | 2,014,682,985 | [C][C@H1][Branch1][#C][C][N][C][C@H1][C][C][C][C][C@@][Ring1][=Branch1][Ring1][Branch2][C][N][C][C][Branch1][C][N][C][Ring1][Branch1] |
C[C@@H](O)CN(CC(C)(C)C)C(=O)c1cn[nH]c1 | 2,250,520,479 | [C][C@@H1][Branch1][C][O][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1] |
C[C@@H](CNC[C@@H]1CCCN[C@@H]1C)[C@@H]1CCCO1 | 720,599,658 | [C][C@@H1][Branch1][=N][C][N][C][C@@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1] |
COc1ccccc1-n1cc(S(=O)(=O)NC[C@H]2CCCN(C(=O)C(F)(F)F)C2)cn1 | 1,664,732,970 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] |
C[C@@H](Cc1ccccc1Cl)NC(=O)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 | 726,706,466 | [C][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C] |
C[C@@H](N)c1ccc(Cl)cc1OCc1csc(Br)c1 | 2,084,080,770 | [C][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1] |
CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)c(C(=O)O)c1 | 2,123,981,745 | [C][C][O][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][C][Br][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2] |
CCC(CC)NC(=O)c1nnc(Nc2cnn([C@@H]3CC3(F)F)c2)n1Cc1cc(C)no1 | 1,764,205,250 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][=N][N][Branch1][#Branch2][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][=Ring1][#Branch2][N][Ring1][S][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] |
C[C@@H]1[C@@H](N[C@@H]2CCC23CCNCC3)CCCN1C(=O)OC(C)(C)C | 2,014,128,068 | [C][C@@H1][C@@H1][Branch1][#C][N][C@@H1][C][C][C][Ring1][Ring2][C][C][N][C][C][Ring1][=Branch1][C][C][C][N][Ring1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCN1C[C@H](C)N(C(=O)C(=O)N(C)CC2CN(C)C2)C[C@H]1C | 658,602,287 | [C][C][N][C][C@H1][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][Ring1][Branch1][C][C@H1][Ring2][Ring1][Ring1][C] |
COC[C@@H](C(N)=O)N(C)Cc1c(OC(C)C)ccc2ccccc12 | 339,361,334 | [C][O][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] |
Cn1nnc(C(=O)N[C@](C)(C(N)=O)c2cccc(Cl)c2)n1 | 1,361,382,267 | [C][N][N][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] |
C#CCC[C@@H](O)CNC(=O)NCCCOc1cccc(C)c1 | 798,354,167 | [C][#C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
CC1(C)CN(c2cc(N)cnn2)CC(C)(C)O1 | 1,963,902,123 | [C][C][Branch1][C][C][C][N][Branch1][N][C][=C][C][Branch1][C][N][=C][N][=N][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][S] |
C1CCC(N2CCCN(C[C@H]3CCO3)CC2)C1 | 1,969,135,385 | [C][C][C][C][Branch2][Ring1][Ring1][N][C][C][C][N][Branch1][Branch2][C][C@H1][C][C][O][Ring1][Ring2][C][C][Ring1][N][C][Ring1][P] |
CN(C(=O)C=Cc1ccccc1)[C@H]1[C@@H]2CNC[C@@H]21 | 1,877,128,255 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C@@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][=Branch1] |
C[C@]1(NC(=O)c2nc3ccccn3c2F)CCN(CC#N)C1 | 1,046,750,637 | [C][C@][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][F][C][C][N][Branch1][Ring2][C][C][#N][C][Ring2][Ring1][Branch1] |
CCC(C)(CC)C(=O)N(C)CCN(C)C(=O)[C@@H](C)[C@H]1CCCO1 | 1,410,005,343 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
Oc1ccc2c(c1)OC[C@H]2NC[C@@H]1CCOC1 | 37,738,232 | [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@H1][Ring1][=Branch1][N][C][C@@H1][C][C][O][C][Ring1][Branch1] |
C=CCOC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC2(CCCN(C(C)=O)C2)CC1 | 1,809,382,607 | [C][=C][C][O][C][=Branch1][C][=O][N][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][Branch1][#C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][=Branch2][C][C][Ring1][=C] |
CCN[C@@H](c1cc(Br)cs1)[C@H]1CCCS1(=O)=O | 1,923,013,729 | [C][C][N][C@@H1][Branch1][O][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] |
CO[C@H]1C[C@@H](CNCc2ccc(N)c(F)c2)C1 | 709,033,960 | [C][O][C@H1][C][C@@H1][Branch2][Ring1][C][C][N][C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][#C] |
C[C@@H]1CN(c2nc3ccccc3nc2N)CCN1 | 95,069,519 | [C][C@@H1][C][N][Branch1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][N][Ring1][P] |
CC(C)c1cc(CNC(=O)C[C@@H](C)O)ccn1 | 2,307,528,697 | [C][C][Branch1][C][C][C][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][=C][C][=N][Ring1][=C] |
CC(C)C[C@@H]1C[C@H]1C(=O)NCCNC(=O)[C@@H](C)c1ccccc1F | 1,283,140,817 | [C][C][Branch1][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCCC[C@H](C(=O)O)[C@@](C)(N)[C@]1(C)CCN1 | 1,978,217,092 | [C][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][C][N][C@][Branch1][C][C][C][C][N][Ring1][Branch1] |
C=C(C)Cn1c(-c2c[nH]nc2O)nnc1N1CCC(F)CC1 | 1,515,655,284 | [C][=C][Branch1][C][C][C][N][C][Branch1][=Branch2][C][=C][NH1][N][=C][Ring1][Branch1][O][=N][N][=C][Ring1][O][N][C][C][C][Branch1][C][F][C][C][Ring1][#Branch1] |
COCCOCCCN[C@@H]1[C@H](C)O[C@H](C)[C@H]1C | 701,028,204 | [C][O][C][C][O][C][C][C][N][C@@H1][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C] |
O=C(O)[C@H]1CNC[C@@H](c2cccs2)C1 | 757,216,634 | [O][=C][Branch1][C][O][C@H1][C][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O] |
C1CCC([C@@H]2CCO[C@H]([C@@H]3CCOC3)N2)C1 | 1,936,060,151 | [C][C][C][C][Branch2][Ring1][C][C@@H1][C][C][O][C@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][O][C][Ring1][S] |
CCO[C@@]1([C@H](O)Cc2c(F)cccc2Br)CCOC1 | 2,274,022,201 | [C][C][O][C@@][Branch2][Ring1][C][C@H1][Branch1][C][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][C][O][C][Ring1][S] |
COc1cc(C#N)ccc1OCC(=O)NCCCn1cccn1 | 47,447,306 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1] |
CC(C)(C)c1cc(Br)cc([C@H](O)CC[C@@H]2CCOC2)c1 | 2,288,754,144 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][=C][C@H1][Branch1][C][O][C][C][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][S] |
CCOC(=O)[C@@H]1C[C@@H]1CN[C@@H]1CCO[C@@H](C)C1 | 1,908,581,984 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C@@H1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
CN(C)C(=O)CN1[C@H]2CC[C@H]1CC(NC(=O)CCCc1nc(O)c3ccccc3n1)C2 | 557,130,161 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Branch2] |
CCOc1cnc(OC[C@H]2CN[C@@H](C)C2)nc1 | 2,001,181,817 | [C][C][O][C][=C][N][=C][Branch1][=N][O][C][C@H1][C][N][C@@H1][Branch1][C][C][C][Ring1][=Branch1][N][=C][Ring1][=C] |
CC(C)(C)OC(=O)N[C@H]1CC[C@H]([C@@](C)(N)CC2CC(=C3CC3)C2)CC1 | 2,082,129,578 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch2][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][N][C][C][C][C][=Branch1][=Branch1][=C][C][C][Ring1][Ring1][C][Ring1][#Branch1][C][C][Ring1][P] |
CO[C@@H]1C[C@@H]1CN(C)C[C@H](CO)C(C)(C)C | 1,995,594,305 | [C][O][C@@H1][C][C@@H1][Ring1][Ring1][C][N][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(Nc1c(Cl)cc(NC(=O)c2cc(Cl)cs2)cc1Cl)c1cnccn1 | 758,369,555 | [O][=C][Branch2][Ring1][#C][N][C][=C][Branch1][C][Cl][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][C][=C][Ring1][S][Cl][C][=C][N][=C][C][=N][Ring1][=Branch1] |