smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1cccnc1CC(=O)N[C@@]1(C)CCN(CCCC(C)C)C1 | 1,368,163,923 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C][Ring1][N] |
CC[C@@H](C(=O)N[C@H]1C[C@H](NCCCC2CCCC2)C1)N1CCCC1=O | 1,317,097,310 | [C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N][N][C][C][C][C][Ring1][Branch1][=O] |
CN1C[C@H]2CC[C@H]1CN2CC(=O)N[C@H]1CCS(=O)(=O)C1 | 2,195,832,153 | [C][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
C[C@H](CCOCc1ccccc1)NC(=O)Cn1cnc(C#N)n1 | 490,774,531 | [C][C@H1][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1] |
CCC(CC)(NC(=O)OC(C)(C)C)[C@@H](NC)c1ccc(C2CC2)cc1 | 2,028,598,430 | [C][C][C][Branch1][Ring1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][N][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2] |
CN[C@@H](c1ncccn1)[C@@H](O)c1ccc(Br)c(Cl)c1 | 2,101,771,960 | [C][N][C@@H1][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2] |
C[C@@H](F)CCN1CC[C@H]1CNC(=O)CCNS(C)(=O)=O | 1,439,542,892 | [C][C@@H1][Branch1][C][F][C][C][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] |
CCN(C(=O)NCCN/C(O)=C1/N=CC=CC1=O)[C@@H](C)C(C)C | 171,908,834 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][/C][Branch1][C][O][=C][/N][=C][C][=C][C][Ring1][=Branch1][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][C] |
Oc1ccc(Br)c(N[C@@H]2CC3C[C@H]4CC2C[C@@H](C3)C4)c1 | 2,370,420,187 | [O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Branch1][N][C@@H1][C][C][C][C@H1][C][C][Ring1][#Branch1][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] |
OCCN(Cc1ccccc1)c1nnc(-c2ccc[nH]2)n1CC(F)(F)Br | 1,620,410,270 | [O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][Br] |
CCN(CCCNC(=O)c1ccncc1Cl)C(=O)[C@@H]1CC12CC2 | 1,720,639,101 | [C][C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
COc1ccc([C@@H]2CNC(=O)[C@H](C(C)C)N2)cc1 | 75,783,210 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][=C][Ring1][S] |
CO[C@H]1CC(C)(C)CC[C@H]1N=c1cncc[nH]1 | 1,998,853,842 | [C][O][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][Branch2][N][=C][C][=N][C][=C][NH1][Ring1][=Branch1] |
CCOC(=O)[C@@H](C)C(=O)N1CCCC[C@@H]1C | 1,866,400,850 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C] |
Cc1oncc1C(=O)N[C@H](CC(=O)O)C(C)C | 136,200,809 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] |
Cc1ccc(C(N)=S)c(N(C)CCF)n1 | 1,917,270,781 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=S][C][Branch1][Branch2][N][Branch1][C][C][C][C][F][=N][Ring1][=C] |
CC[C@@H](CNC(=O)C1CCN(CC(C)C)CC1)C(=O)OC(C)(C)C | 1,363,627,386 | [C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)N1CCC(O)(CC(=O)N[C@H](c2ccc(F)cc2)[C@H]2CCCO2)CC1 | 1,542,505,530 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][Branch2] |
CO[C@H](C)[C@H](N)CN(C)Cc1ncsc1C | 1,993,447,031 | [C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][N][Branch1][C][C][C][C][N][=C][S][C][=Ring1][Branch1][C] |
C[C@@H](N)[C@@H](OCCN(C)C)c1ccncc1 | 1,982,821,083 | [C][C@@H1][Branch1][C][N][C@@H1][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CN(CC1(C(=N)N)CC1)CC1(C(F)(F)F)CC1 | 2,009,289,439 | [C][N][Branch1][=C][C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][C][Ring1][=Branch1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1] |
COCC1CC(OC(=O)CSC(F)F)C1 | 893,641,971 | [C][O][C][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][S][C][Branch1][C][F][F][C][Ring1][N] |
O=C(CCc1cc(Cl)cs1)N[C@H]1[C@H]2C[C@H]1N(CCCF)C2 | 1,367,877,912 | [O][=C][Branch1][=N][C][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][Branch1][C][C][C][F][C][Ring1][=Branch2] |
C=CC(=O)N(CC)CC(=O)Nc1ccc(Oc2ccccc2)nc1 | 1,626,424,657 | [C][=C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N] |
O=C(CCSc1cnc2ccccc2n1)N1CCC(n2cnc3ncccc3c2=O)CC1 | 1,852,743,071 | [O][=C][Branch2][Ring1][C][C][C][S][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring1][P] |
CCSC[C@@](C)(OCCCN)c1c(Cl)cc(C)cc1Cl | 2,381,367,117 | [C][C][S][C][C@@][Branch1][C][C][Branch1][=Branch1][O][C][C][C][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl] |
CCc1cccc(C)c1NNC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 | 811,494,422 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CCc1nc([C@H](C)NC(=O)c2oc3ccccc3c2CSc2cccs2)cs1 | 303,481,320 | [C][C][C][=N][C][Branch2][Ring1][S][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][S][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring2][Ring1][#Branch2] |
Cc1cnc([C@H](C)N[C@@H]2CO[C@@H](C)[C@@H]2C)cn1 | 2,300,128,948 | [C][C][=C][N][=C][Branch1][P][C@H1][Branch1][C][C][N][C@@H1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][=N][Ring1][S] |
CC(=O)N1CCN(c2nnc(COc3cc(C)cc(C)c3)n2C[C@@H]2CC[C@@H](F)C2)CC1 | 1,596,249,458 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][P][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][Ring1][#C][C][C@@H1][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1][C][C][Ring2][Ring1][N] |
CN(C[C@]12C[C@](C)(CO1)C2)c1nc(C(=O)O)ccc1Br | 2,194,332,494 | [C][N][Branch1][P][C][C@][C][C@][Branch1][C][C][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][Br] |
CC/C(=C\Cn1ccnc(C)c1=O)C(=O)OC | 310,472,215 | [C][C][/C][=Branch1][#C][=C][\C][N][C][=C][N][=C][Branch1][C][C][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][O][C] |
C[C@@H](NC(=O)OC(C)(C)C)c1cccc(NC(=O)[C@H]2C[C@H]2C(=O)O)c1 | 2,043,876,763 | [C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O][=C][Ring1][#C] |
COC(C)(C)C1(N[C@@H]2COC(C)(C)[C@H]2O)CC1 | 2,303,733,665 | [C][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][S][N][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch1][O][C][C][Ring1][N] |
CCOc1ccnc(N2CCN[C@H]3CCC[C@H]32)c1 | 2,319,241,005 | [C][C][O][C][=C][C][=N][C][Branch1][=C][N][C][C][N][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2][=C][Ring1][#C] |
COC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)s1 | 108,660,390 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C][S][Ring2][Ring1][=Branch2] |
C=CCCN1C[C@H](O)[C@H](NC(=O)c2ccc3c(O)nccc3n2)C1 | 1,083,584,387 | [C][=C][C][C][N][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=N][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring2] |
C[C@@H](C1CCC1)n1nc(C2CCCC2)cc1I | 2,070,039,841 | [C][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#Branch2][I] |
O=C(NCC[S@@](=O)CC(F)(F)F)N1CC(Cc2ccccc2OC(F)(F)F)C1 | 1,230,864,886 | [O][=C][Branch1][P][N][C][C][S@@][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S] |
COC(=O)c1c(OC)ccc(S(=O)(=O)NCc2cccc(-c3ccccn3)c2)c1OC | 538,942,308 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][=C][Ring2][Ring1][=Branch2][O][C] |
Cc1ccc(CCNc2ncc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(-c3ccccc3F)n2)cc1 | 82,217,150 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][N][C][=N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][S] |
COCCC(=O)N1C[C@@H](C)O[C@]2(CCN(c3cncc(C#N)n3)C2)C1 | 1,089,102,017 | [C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=N][C][Ring2][Ring1][Ring1] |
CCC[C@H](CC(C)C)[C@H](NN)c1cc(C)cc(Br)c1F | 1,927,509,543 | [C][C][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][N][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][F] |
CC(C)=C[C@@](C)(N)c1cnn2c1OCCC2 | 2,243,092,498 | [C][C][Branch1][C][C][=C][C@@][Branch1][C][C][Branch1][C][N][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1] |
O=S1(=O)CCN(Cc2cccc(F)c2OC(F)F)[C@H]2CCC[C@@H]21 | 660,750,722 | [O][=S][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring2][Ring1][=Branch1] |
COc1ccc2c(C)c(C(=O)N(Cc3ccccc3)C(C)C)[nH]c2c1 | 242,584,820 | [C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
Cc1nc(N2CCOCC2)ccc1NC(=O)C(=O)N1CCC[C@H]1C[C@H](O)c1cnn(C)c1 | 766,599,288 | [C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
C[C@H]1CNC[C@@H]1CNC(=O)c1ccc(Br)c(Cl)c1 | 723,805,422 | [C][C@H1][C][N][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2] |
C[C@H]1C[C@@H](O)CN1C(=O)N(C)CC(F)(F)F | 335,913,330 | [C][C@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)[C@]1(C)C[C@H]1Nc1cc(C(N)=O)c(N)cc1Br | 397,234,195 | [C][C][Branch1][C][C][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][C][=C][Ring1][#Branch2][Br] |
C=CC[C@H](C(=C)C)C(=O)N1CCC(OC2CCN(C(=O)CNC(=S)NCC)CC2)CC1 | 1,838,373,270 | [C][=C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=S][N][C][C][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1] |
CN[C@@H](CCCOC)[C@]1(O)C=C(C)CCC1 | 1,982,789,314 | [C][N][C@@H1][Branch1][=Branch1][C][C][C][O][C][C@][Branch1][C][O][C][=C][Branch1][C][C][C][C][C][Ring1][Branch2] |
CC[C@H](CC(=O)NC[C@H]1CCCN1c1cc(NC)ncn1)C(C)C | 173,437,428 | [C][C][C@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=C][C][Branch1][Ring1][N][C][=N][C][=N][Ring1][Branch2][C][Branch1][C][C][C] |
CON(C)C(=O)CCN[C@@H]1C[C@H]2CC[C@H]1C2 | 819,085,437 | [C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CCC1(N(C)c2ncc(CNC)nc2C)CC1 | 2,013,315,246 | [C][C][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=N][C][=C][Branch1][Ring2][C][N][C][N][=C][Ring1][=Branch2][C][C][C][Ring1][#C] |
Cc1cc(Sc2ncccn2)ccc1NC(=O)N(C)Cc1ccccc1N1CCCC1 | 111,107,995 | [C][C][=C][C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] |
C[C@@H](CNCc1ncnn1CCF)NC(=O)[C@@H]1COCCO1 | 1,498,015,742 | [C][C@@H1][Branch1][=C][C][N][C][C][=N][C][=N][N][Ring1][Branch1][C][C][F][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1] |
CC(C)c1nc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4ccc(CO)o4)C[C@@H]32)no1 | 1,785,211,245 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring2][#Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][C@@H1][Ring1][#C][Ring2][Ring1][C][=N][O][Ring2][Ring1][N] |
COC(=O)C[C@@H](C)OC(=O)COC(C)(C)C | 185,404,255 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C] |
CO[C@]1(C)CCCN(c2nnc(Cc3ccc(F)cc3)n2CC[C@H]2COCCO2)CC1 | 1,769,721,661 | [C][O][C@][Branch1][C][C][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][=N][C][C][C@H1][C][O][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][=N] |
C[C@H](CNC[C@@H]1C[C@H]2CC[C@H]1N2)C(F)F | 1,922,237,717 | [C][C@H1][Branch1][#C][C][N][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Ring1][Branch1][C][Branch1][C][F][F] |
COCCN1CC[C@@H](NC(=O)N2CCCC[C@H]2c2ccc(F)cc2)C1 | 268,067,067 | [C][O][C][C][N][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] |
COCCCCCCN1C(=O)[C@@H]2C[C@]2(C)C1=O | 2,250,233,138 | [C][O][C][C][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][Ring1][Branch2][=O] |
CCCNC(=O)CCn1c([C@H]2COc3ccccc3O2)nnc1N(C)Cc1ccc(C)o1 | 1,766,232,414 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][#C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] |
N[C@H](CCn1cccn1)C[C@@H]1CCCOC1 | 689,418,878 | [N][C@H1][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
COc1cccc(CN2CCC[C@H](CNC(=O)C(=O)C(C)(C)C)C2)c1 | 1,661,708,194 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1] |
CC(C)n1nc(Br)cc1[C@@H](NN)[C@H]1COC2(C)CC1C2 | 2,362,938,672 | [C][C][Branch1][C][C][N][N][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][N][N][C@H1][C][O][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1] |
O=C(c1n[nH]c2ccccc12)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCCSC1)CCO2 | 1,840,865,198 | [O][=C][Branch1][=C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][S][C][Ring1][=Branch1][C][C][O][Ring1][#C] |
CCOC(=O)N[C@H](O)C(=O)N[C@H]1CCc2nc(NC(=O)[C@H](C)c3ccccn3)sc2C1 | 1,827,061,963 | [C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][S][C][Ring2][Ring1][Ring2] |
C[C@@H]1CN[C@@H]1[C@@H](O)c1ccc(C(F)F)o1 | 1,960,537,913 | [C][C@@H1][C][N][C@@H1][Ring1][Ring2][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][O][Ring1][Branch2] |
O=C(NCCC[C@@H]1CC1(Cl)Cl)C(=O)NC[C@]12CCCC[C@H]1C2 | 1,333,598,967 | [O][=C][Branch1][=C][N][C][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=Branch1][C][=O][N][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
CO[C@@H]1CC(N)(CC2CC=CC2)C[C@H]1OC | 1,894,788,099 | [C][O][C@@H1][C][C][Branch1][C][N][Branch1][=Branch2][C][C][C][C][=C][C][Ring1][Branch1][C][C@H1][Ring1][N][O][C] |
CCc1cccc[n+]1/C(C(=S)NCCc1cccs1)=C(/O)c1cccc(Cl)c1 | 727,813,058 | [C][C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][/C][Branch1][#C][C][=Branch1][C][=S][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][C][/O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
CCO[C@@H]1C[C@H](C(=O)[C@]2(C)C=CCN2)C1(C)C | 2,215,621,137 | [C][C][O][C@@H1][C][C@H1][Branch1][#C][C][=Branch1][C][=O][C@][Branch1][C][C][C][=C][C][N][Ring1][=Branch1][C][Ring1][N][Branch1][C][C][C] |
COC(C)(C)C[C@@H](C)N[C@H](C)c1cnn[nH]1 | 1,980,441,440 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][=C][N][=N][NH1][Ring1][Branch1] |
Cc1c(C(=O)N[C@H](CNC(=O)CC(N)=O)C(C)(C)C)nnn1C | 1,681,011,167 | [C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][N][=N][N][Ring2][Ring1][Branch1][C] |
CC(C)N(C)C(=O)CO[C@@H](C)C[C@@H]1CCCN1 | 2,007,336,825 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C@@H1][Branch1][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1] |
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)[S@](=O)Cc1csc(-c2ccc(F)cc2)n1 | 501,265,740 | [C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S@][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N] |
C[C@H](Nc1ccc2nncn2c1)c1cn(C)nn1 | 2,041,812,312 | [C][C@H1][Branch1][#C][N][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1] |
COCCCOc1ccc(C(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)cc1 | 426,332,909 | [C][O][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2] |
C[C@H]1CN(Cc2ccccc2)C[C@@H](C)N(C(=O)CCc2cn[nH]c2)C1 | 1,921,515,837 | [C][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring2][Ring1][Branch2] |
CC(F)(F)C(C)(C)C(=O)NC[C@@H]1CCN(CCC[C@H]2CCOC2)C1 | 1,372,668,899 | [C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][O][C][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=N] |
Nc1cc(Br)c(F)cc1S(=O)(=O)C[C@@H]1[C@H]2CCC[C@H]21 | 2,121,637,254 | [N][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
Cc1ccc(C#N)cc1S(=O)(=O)N1CCCC[C@@H]1[C@@H](C)O | 270,251,073 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][C][O] |
C=C(C)CN1C[C@@H](NC(=O)c2cccc3nn[nH]c23)C(C)(C)C1 | 974,617,796 | [C][=C][Branch1][C][C][C][N][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][N][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1] |
CC1(C)CNC[C@@H](N[C@H]2C3C[C@@H]4C2[C@@H]4C3)C1 | 1,922,811,620 | [C][C][Branch1][C][C][C][N][C][C@@H1][Branch1][#C][N][C@H1][C][C][C@@H1][C][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][#C] |
CN[C@H](C)CCN1C[C@H]2CCCN2C[C@H]1C | 86,932,200 | [C][N][C@H1][Branch1][C][C][C][C][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][C@H1][Ring1][=Branch2][C] |
CN1CCc2cc(NC(=O)c3ccc(C(F)(F)F)nc3)ccc2C1=O | 1,433,517,378 | [C][N][C][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O] |
CC(C)c1ccccc1[C@@H](N)[C@@H](CC1CC1)NC(=O)OC(C)(C)C | 716,574,228 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1CC(=O)C[C@@]12CCCC[C@@H]1C2 | 2,074,091,019 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
N=c1[nH]c(N2C[C@@H]3C[C@@H]3[C@@H]3C[C@@H]32)c(F)cc1F | 2,005,811,655 | [N][=C][NH1][C][Branch1][#C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][Branch2][=C][Branch1][C][F][C][=C][Ring1][#C][F] |
O=C(c1cccnc1)c1nc(NCc2cccnc2)nc2ccsc12 | 49,047,045 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][C][=C][S][C][Ring1][P][=Ring1][Branch1] |
Cc1ccnc(C)c1C(=O)N1CCC[C@]1(C)CO | 2,066,364,849 | [C][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@][Ring1][Branch1][Branch1][C][C][C][O] |
C[C@@H]1OCC[C@@H]1N(C)CC(=O)[C@]12CCC[C@@H]1C2 | 2,307,699,163 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
C[C@@H]1C[C@@]2(CCN(Cc3cccnn3)C2)CO1 | 2,299,113,159 | [C][C@@H1][C][C@@][Branch2][Ring1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N][C][O][Ring1][S] |
Cc1cnc(NC(=O)[C@H]2C[C@@H]3CC[C@H]2N3)s1 | 1,939,973,372 | [C][C][=C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][N][Ring1][Branch1][S][Ring1][#C] |
C=CCOCCCC(=O)N1CCC([C@H]2C[C@@H](N)CCO2)CC1 | 570,962,716 | [C][=C][C][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C@H1][C][C@@H1][Branch1][C][N][C][C][O][Ring1][#Branch1][C][C][Ring1][=N] |
CN(Cc1ccccn1)c1ccc(I)cc1N | 97,347,091 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N] |
CC/C=C(/C)C(=O)N[C@H]1C[C@H](NC(=O)c2nccc3ccccc23)C1 | 1,284,042,076 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][P] |
CCC1([C@H](O)C[C@H]2C=CCCC2)CCN(C(=O)OC(C)(C)C)CC1 | 1,947,578,362 | [C][C][C][Branch1][=C][C@H1][Branch1][C][O][C][C@H1][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][C][Ring2][Ring1][=Branch1] |