smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O[C@@H](CCc1ccccc1)[C@H]1CCNC1 | 84,369,364 | [O][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][N][C][Ring1][Branch1] |
CC1(C)CO[C@@H](CNCc2cccnc2O)C1 | 1,966,001,388 | [C][C][Branch1][C][C][C][O][C@@H1][Branch1][=N][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][Ring1][S] |
CN(C)S(=O)(=O)c1ccccc1NN=CC[C@@H]1CCOC1 | 793,193,540 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][C@@H1][C][C][O][C][Ring1][Branch1] |
Cc1nccn1[C@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc(O)nn1)C2 | 1,782,622,672 | [C][C][=N][C][=C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C][Ring2][Ring1][Ring1] |
C=C=CCCNCC1(C(=N)NO)CCOCC1 | 2,009,748,243 | [C][=C][=C][C][C][N][C][C][Branch1][#Branch1][C][=Branch1][C][=N][N][O][C][C][O][C][C][Ring1][#Branch2] |
Cc1ccc([C@@](C)(N)c2ccc(Cl)c(F)c2)cc1Br | 2,105,776,720 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P][Br] |
O=C(N[C@@H]1CCO[C@@H](c2cccnc2)C1)c1cc(O)nc(C2CC2)c1 | 649,065,587 | [O][=C][Branch2][Ring1][Ring2][N][C@@H1][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][Branch1][C][O][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][#Branch2] |
Cc1c[nH]nc1C(=O)NCCC[C@@H]1CCCN1C(=O)C[C@@H](C)C(C)C | 1,527,834,771 | [C][C][=C][NH1][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Branch1][C][C][C] |
C[C@H](CSC(C)(C)C)NC[C@@H]1CNC(=O)C1 | 1,936,149,214 | [C][C@H1][Branch1][O][C][S][C][Branch1][C][C][Branch1][C][C][C][N][C][C@@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1] |
Cn1c(S)nnc1[C@@H]1CCCN(C(=O)[C@@H](O)C(C)(C)O)C1 | 900,592,936 | [C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=C] |
Cn1ncc(C2CC2)c1N1C[C@@H](O)[C@H](C2CC2)C1 | 2,219,514,025 | [C][N][N][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][Branch2][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
CC1(CNC(=O)c2cc(C(C)(C)C)nn2-c2ccccc2)OCCO1 | 1,851,742,082 | [C][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring2][Ring1][Branch2] |
Cc1[nH]ccc1C(=O)NC[C@H]1[C@@H]2CN(c3ccc(C#N)nc3)C[C@H]12 | 1,068,163,594 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C@@H1][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C][C@H1][Ring1][=C][Ring1][=N] |
COc1ccc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)CC2(OC)CCC2)CCO3)cc1 | 1,840,614,796 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][Ring1][O][C][C][C][C][Ring1][=Branch1][C][C][O][Ring1][S][C][=C][Ring2][Ring1][=C] |
O=C(Nc1ccc(N2CCc3sccc3C2)nc1)C(=O)N1CCN2C(=O)OCC[C@H]2C1 | 763,847,167 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][N][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][C][C@H1][Ring1][#Branch1][C][Ring1][O] |
CNC[C@H](C)CNc1nc2cccc(C)n2n1 | 129,590,007 | [C][N][C][C@H1][Branch1][C][C][C][N][C][N][=C][C][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2] |
C=CCN1CCC2(CC1)CN(C(=O)[C@H]1CCc3c[nH]nc3C1)C2 | 1,050,760,973 | [C][=C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][P] |
CNS(=O)(=O)c1ccc(O)c(NC(=O)C[C@H]2CCCN(C(=O)NCC(C)C)C2)c1 | 461,457,905 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][Branch2] |
CC(C)NC(=O)c1nnc(N2CCC[C@H]2Cc2ccccc2)n1CC[S@@](=O)C(C)(C)C | 1,741,668,723 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][P][N][C][C][C][C@H1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][S@@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] |
CC1CC(Cn2cnc([C@@H](O)C3CC3)n2)C1 | 2,062,755,618 | [C][C][C][C][Branch2][Ring1][Ring2][C][N][C][=N][C][Branch1][#Branch2][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2][C][Ring1][#C] |
O=C(c1cc2cc[nH]c(=O)c2s1)N1CCc2ccc(F)cc2C1 | 1,596,690,441 | [O][=C][Branch1][P][C][=C][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][S][Ring1][#Branch2][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] |
Cc1ccnc(C(=O)c2nnccc2C)n1 | 1,989,749,091 | [C][C][=C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][C][=N][N][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#C] |
COc1ccccc1CC(=O)NC[C@H](C)CNCCC(F)(F)F | 1,698,772,805 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][F] |
Fc1cnc(NC[C@@H]2CCC[C@@]3(C2)CC3(F)F)c(Br)c1 | 2,188,590,956 | [F][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][C@@H1][C][C][C][C@@][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][Ring2][Branch1][C][F][F][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1] |
O=C(Nc1ccc(C2(NC(=O)[C@H]3C[C@@]3(F)Cl)CCC2)cc1)c1ccc2ccoc2c1 | 1,790,894,317 | [O][=C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C@@][Ring1][Ring1][Branch1][C][F][Cl][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2] |
COc1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 | 106,020,115 | [C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][Ring1][O][C][=C][Ring2][... |
COC[C@@]1(C)CN(Cc2c(C)nn(-c3ccc(F)cc3)c2C)CCO1 | 628,497,578 | [C][O][C][C@@][Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][C][C][O][Ring2][Ring1][=Branch1] |
CC[C@@H]1C[C@H]1C(=O)NC[C@@H](NC(=O)Cc1ccc(C)o1)C(C)(C)C | 1,488,492,975 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
C1C[C@H]2NC[C@H]1[C@@H]1CN(C[C@@H]3CC34CC4)C[C@H]12 | 709,190,883 | [C][C][C@H1][N][C][C@H1][Ring1][=Branch1][C@@H1][C][N][Branch1][O][C][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][C@H1][Ring1][O][Ring1][#C] |
CCN[C@@H]1CCCN(Cc2nncs2)[C@@H]1C | 1,987,157,802 | [C][C][N][C@@H1][C][C][C][N][Branch1][=Branch2][C][C][=N][N][=C][S][Ring1][Branch1][C@@H1][Ring1][N][C] |
O=C(Cn1cnnn1)Nc1cc([C@@H]2CCCCN2C(=O)c2cc(Cl)c(O)cc2O)[nH]n1 | 1,817,617,170 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][=C][Branch2][Ring1][N][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][NH1][N][=Ring2][Ring1][=Branch1] |
C#Cc1ccc(C(=O)N2C[C@@H](NC(=O)COCCC)[C@H](OC)C2)cn1 | 1,757,119,116 | [C][#C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C][O][C][C][C][C@H1][Branch1][Ring1][O][C][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] |
CN(C(=O)[C@@H]1CCC[C@@H]1N)[C@@H]1CC(C)(C)[C@H]1OCc1ccccc1 | 1,950,449,480 | [C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(c1nnc(=N)[nH]n1)C1C[C@@H]2CCCC[C@H]2C1 | 2,219,022,677 | [C][N][Branch1][N][C][N][=N][C][=Branch1][C][=N][NH1][N][=Ring1][#Branch1][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
Cc1cccc(N2CCC(C3(O)COC3)CC2)n1 | 2,258,968,746 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][Branch1][C][O][C][O][C][Ring1][Branch1][C][C][Ring1][O][=N][Ring1][P] |
CC/C=C(\C)C(=O)N[C@@H]1CCC[C@H]1CNCc1cccnc1OC | 1,482,673,367 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C] |
COCC[C@@H](C)N1CCOC[C@@H](F)C1 | 1,887,272,669 | [C][O][C][C][C@@H1][Branch1][C][C][N][C][C][O][C][C@@H1][Branch1][C][F][C][Ring1][Branch2] |
Cc1cc(C(=O)NC[C@@H](C2CC2)N(C)C(=O)CCCC(C)C)n(C)n1 | 1,404,968,644 | [C][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] |
CCC(CC)[C@H](C)C(=O)N(C)CCCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 | 1,523,787,061 | [C][C][C][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC[C@@H]1CC[C@@H](C(=O)NCCCN(CC)C(=O)/C=C\c2ccco2)O1 | 1,687,721,941 | [C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][O][Ring1][Branch1][O][Ring2][Ring1][#Branch1] |
COCCCN[C@H](C)[C@H]1CCCCN1C(=O)c1coc(C2CCC2)n1 | 1,731,295,743 | [C][O][C][C][C][N][C@H1][Branch1][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2] |
CC[C@@](NCCN(C)C(=O)OC(C)(C)C)(C(=O)O)[C@@H]1CC1(C)C | 1,904,377,834 | [C][C][C@@][Branch2][Ring1][Branch1][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
C/C=C(/C)C(=O)N[C@H](CO)CNC(=O)C(C)(C)CNC(C)=O | 1,337,729,513 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O] |
CC(F)(F)[C@H](N)C(=O)OCCc1cccs1 | 1,986,643,763 | [C][C][Branch1][C][F][Branch1][C][F][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][S][Ring1][Branch1] |
CC1(C)C[C@H]([C@H](N)[C@@H]2C[C@H]3[C@@H](C2)C3(F)F)CN1 | 2,017,950,414 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][N][C@@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][C][N][Ring1][S] |
C/C(=C\C(=O)NNC(=O)[C@H]1CCS(=O)(=O)C1)c1ccco1 | 854,295,110 | [C][/C][=Branch2][Ring1][=Branch2][=C][\C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] |
CC[C@@H](C)[C@H]1CN(Cc2ccc(C)nc2)CCN1C(=O)C1=NN(CC(C)C)C(=O)CC1 | 1,127,394,625 | [C][C][C@@H1][Branch1][C][C][C@H1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Ring1][O] |
CCCN=c1cc(CN2CC[C@@](C)(NC(=O)OC(C)(C)C)C2)cc[nH]1 | 2,046,534,511 | [C][C][C][N][=C][C][=C][Branch2][Ring1][N][C][N][C][C][C@@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][=C][NH1][Ring2][Ring1][Branch1] |
O=C(NC1CCN(C(=O)c2ccccc2)CC1)N1CCC[C@@](CO)(Cc2ccccc2)C1 | 464,014,406 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][C][C][C][C@@][Branch1][Ring1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
C[C@H](CN[C@@H]1CCC[C@@H](N(C)C)C1)[S@](C)=O | 715,177,152 | [C][C@H1][Branch2][Ring1][C][C][N][C@@H1][C][C][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][=Branch2][S@][Branch1][C][C][=O] |
COc1ccc(C(=O)OCc2csc(-c3ccc(C(N)=O)cc3)n2)cc1S(N)(=O)=O | 920,508,916 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C][C][=C][S][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] |
COCc1nnc([C@@]2(N)CCO[C@H](C)C2)s1 | 1,994,579,497 | [C][O][C][C][=N][N][=C][Branch1][#C][C@@][Branch1][C][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][S][Ring1][=N] |
COC1(CC(=O)N2CC[C@@]3(C2)CN(C(=O)c2cc(C)nn2C(F)F)CCO3)CCC1 | 1,784,870,209 | [C][O][C][Branch2][Ring2][=N][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Branch1][C][F][F][C][C][O][Ring2][Ring1][C][C][C][C][Ring2][Ring1][N] |
CCn1cc(N)c(N2CCC[C@](C)(OC)C2)n1 | 2,216,819,265 | [C][C][N][C][=C][Branch1][C][N][C][Branch1][S][N][C][C][C][C@][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch2][=N][Ring1][#C] |
CC[C@H](NC(=O)c1nn(C)c(C)c1Cl)c1ccc(C)cn1 | 670,473,028 | [C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1] |
COCCO[C@H]1COCC[C@H]1NC(=O)C(=O)NCc1ccc(CN2CCCCC2)cc1 | 550,542,983 | [C][O][C][C][O][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N] |
CCOC1CC(C(=O)NC2(CNCc3ccc(F)cn3)CCCC2)C1 | 1,419,292,160 | [C][C][O][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#C][C][N][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][C][C][Ring1][#C][C][Ring2][Ring1][=Branch1] |
CNC1(C(=O)N(C)Cc2cccn2C)CCCC1 | 2,051,351,971 | [C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][S] |
OC[C@H]1CO[C@H](CNc2ncc(F)cc2F)C1 | 1,995,965,321 | [O][C][C@H1][C][O][C@H1][Branch1][#C][C][N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][#C] |
CC(C)(CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccco1)C(F)(F)F | 1,450,730,608 | [C][C][Branch1][C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C[C@@H]1CCO[C@H]1C[C@]1(C(=O)O)CCCCCN1 | 1,947,063,073 | [C][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][N][Ring1][#Branch2] |
C[C@@H](C(=O)NCCN(C)C(=O)[C@H](C)c1cccnc1)c1ccccc1 | 1,408,642,938 | [C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCO[C@@H](CNC[C@@H]1CCCCN1C(=O)c1ccnc(F)c1)C1CC1 | 1,328,598,019 | [C][C][O][C@@H1][Branch2][Ring1][O][C][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CC(C)Cn1ncc(C(=O)NNc2ncccc2[N+](=O)[O-])c1-c1ccccc1 | 760,849,737 | [C][C][Branch1][C][C][C][N][N][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@@](C)(NC(=O)NCc1ccccc1N1CCN(C)CC1)C1CC1 | 1,773,096,729 | [C][C][C@@][Branch1][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
C1C[C@@H]2[C@@H](CCN2[C@H]2C[C@H]3CN[C@@H](C3)C2)CO1 | 1,941,368,655 | [C][C][C@@H1][C@@H1][Branch2][Ring1][Ring2][C][C][N][Ring1][Branch1][C@H1][C][C@H1][C][N][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2][C][O][Ring1][P] |
COc1ccc(CCN2C[C@H](C(=O)N3CCC(CC(=O)N(C)C)CC3)CC2=O)cc1OC | 510,865,886 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][N][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][N][O][C] |
CN[C@@H](Cc1ccncc1)[C@@H](O)c1ccc(F)cc1Br | 2,148,194,417 | [C][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] |
Cc1[nH]nc(CO)c1S(=O)(=O)NC[C@@H]1OCCO[C@@H]1C | 2,143,734,876 | [C][C][NH1][N][=C][Branch1][Ring1][C][O][C][=Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][O][C][C][O][C@@H1][Ring1][=Branch1][C] |
CC/C(C)=C/C(=O)N1C[C@H]2CN(C(=O)c3ccn(C)c3C)C[C@@]2(C)C1 | 1,282,439,709 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C@@][Ring1][=C][Branch1][C][C][C][Ring2][Ring1][C] |
C[C@H]1[C@H](Nc2cc[nH]c(=N)c2)C[C@H]2CC[C@H]1N2 | 2,005,684,741 | [C][C@H1][C@H1][Branch1][=N][N][C][C][=C][NH1][C][=Branch1][C][=N][C][=Ring1][#Branch1][C][C@H1][C][C][C@H1][Ring1][#C][N][Ring1][Branch1] |
Cn1cc(C(=O)NC[C@H](NCc2cccc(C#N)c2)C2CC2)cn1 | 1,490,634,237 | [C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][#Branch1] |
CO/C=C(\C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H]1COc3ccccc3O1)C2 | 1,779,230,644 | [C][O][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][=Branch1] |
CC(=O)N(C)CC[C@@H](NC(=O)C[C@@H]1CCC(C)(C)CO1)C(C)C | 1,383,168,931 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][Branch2][C][Branch1][C][C][C] |
O=C(O)CCOC1(c2cccc(Cl)c2Br)COC1 | 2,262,346,582 | [O][=C][Branch1][C][O][C][C][O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Br][C][O][C][Ring1][N] |
C[C@@H]1CCN1C(=O)OC1CCC(C(=O)O)CC1 | 2,248,222,124 | [C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2] |
CCOC(=O)[C@H](CSC)NC(=O)C1(c2cccc(Cl)c2)CC1 | 928,290,319 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][S][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] |
CO[C@H](C)[C@@H](O)C(=O)CC[C@H]1COC(C)(C)C1 | 2,019,838,026 | [C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] |
O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CCN(c2ncccn2)CC1 | 17,299,062 | [O][=C][Branch2][Ring1][O][C][S][C][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C][Ring1][=Branch2][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
Cc1ccc([C@@H](C)NC(=O)[C@@H]2CCCCN2)cn1 | 2,053,930,558 | [C][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=N][Ring1][P] |
CC[C@H]1NCC[C@@H]1OC[C@@H]1OC[C@@H]2CCC[C@@H]21 | 2,251,043,581 | [C][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][O][C][C@@H1][O][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2] |
CNC(=O)c1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCOCC2)c1 | 642,746,481 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][N] |
Cc1cc(C(=O)N2CC[C@]3(C2)CN(C(=O)C(C)(C)CNC(=O)OC(C)(C)C)CCO3)n[nH]1 | 1,780,268,486 | [C][C][=C][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring2][Ring1][Branch1][=N][NH1][Ring2][Ring1][#C] |
CCNC(=O)N1C[C@@H](N)CC12CCCCCC2 | 1,950,500,802 | [C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][N][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][#Branch1] |
CC(C)n1c(S)nnc1CCNC(=O)C(=O)Nc1ccc(N=Nc2ccccc2)cc1 | 784,569,086 | [C][C][Branch1][C][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] |
CC(C)c1ncc([C@@H]2CCNCCN2C)o1 | 83,321,300 | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][O][C@@H1][C][C][N][C][C][N][Ring1][#Branch1][C][O][Ring1][=N] |
CC[C@H]1CN(c2nc(C)ncc2N)CCS1 | 2,244,415,553 | [C][C][C@H1][C][N][Branch1][=N][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][N][C][C][S][Ring1][=C] |
CO[C@@H](Cc1ccccc1)C(=O)NC[C@@H](C)N=c1cc[nH]c(C#N)n1 | 1,097,868,544 | [C][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
CCOc1cccc(CCNC(=O)N2CCO[C@@](C)(C3CC3)C2)c1 | 660,934,980 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] |
C[C@@H]1CC[C@H](N)[C@H](Sc2nccc(O)n2)C1 | 81,775,575 | [C][C@@H1][C][C][C@H1][Branch1][C][N][C@H1][Branch1][=N][S][C][=N][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][C][Ring1][#C] |
Cn1nnnc1[C@@H](O)[C@H]1CCc2ccccc2C1 | 687,919,608 | [C][N][N][=N][N][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
C[C@@H]1CN([C@H]2CCOC(C)(C)C2)C[C@@H]1N | 300,048,596 | [C][C@@H1][C][N][Branch1][#C][C@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][C@@H1][Ring1][=N][N] |
CNC[C@H](N)CCC(C)(C)C(F)(F)F | 2,241,967,269 | [C][N][C][C@H1][Branch1][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CC[C@H](F)C(=O)N1CC=C(CCNC(=O)Cc2ccc(C)o2)CC1 | 1,702,051,170 | [C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][C] |
Cc1nc([C@H](N)C2(O)CCC(C)CC2)ns1 | 1,978,152,025 | [C][C][=N][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][N][C][Branch1][C][O][C][C][C][Branch1][C][C][C][C][Ring1][Branch2][=N][S][Ring1][#C] |
O[C@H](c1cnc2c(c1)CCC2)c1ncc(F)cn1 | 2,319,514,284 | [O][C@H1][Branch1][S][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] |
Cc1cnn([C@H]2CCN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c3ccc(C)c(C)c3)C2)c1 | 428,142,722 | [C][C][C][=N][N][Branch2][Ring2][S][C@H1][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][=C] |
C[C@@H]1C[C@H](NCc2cccc(F)c2)C(=O)O1 | 309,759,767 | [C][C@@H1][C][C@H1][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][#C] |
CC(C)[C@H](C(=O)N(C)c1ccncn1)[C@@H](C)N | 2,005,115,952 | [C][C][Branch1][C][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C@@H1][Branch1][C][C][N] |
CCc1cnc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4nc(C)cc4C)CCO3)C2)s1 | 1,833,039,644 | [C][C][C][=C][N][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][O][Ring1][S][C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][=N] |