smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@](N)(c1cncc2ncnn12)[C@@H]1C[C@@H]1C | 719,221,433 | [C][C][C@][Branch1][C][N][Branch1][=C][C][=C][N][=C][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C] |
NC[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nccs1 | 1,976,282,708 | [N][C][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=N][C][=C][S][Ring1][Branch1] |
C[C@H]1CO[C@@H](C(=O)NOc2ccccc2F)C1 | 899,197,665 | [C][C@H1][C][O][C@@H1][Branch1][S][C][=Branch1][C][=O][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S] |
CC(=O)N1CCN(C(=O)[C@H](C)Oc2ccccc2C#N)CC1 | 29,753,878 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][Ring1] |
Cc1ccc(-c2nnc(N3CCCN(C(=O)C4CC4)CC3)n2CCCS(C)(=O)=O)o1 | 1,707,364,357 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N][N][Ring1][P][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][O][Ring2][Ring1][=N] |
CCC1(C(=O)NC[C@H]2[C@@H]3CN(C(=O)[C@]4(C)C=CCC4)C[C@H]23)CCC1 | 1,509,693,752 | [C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C@H1][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][C][C@H1][Ring1][=C][Ring1][=N][C][C][C][Ring2][Ring1][=Branch1] |
O=C(CC1=CCCCC1)N[C@H]1[C@H]2C[C@H]1N(C(=O)CCC(F)(F)F)C2 | 1,358,559,600 | [O][=C][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N] |
Cc1ccccc1C(=O)NNC(=O)N1CCC(c2ccccn2)CC1 | 754,084,475 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
CCO[C@H](C)c1noc(C2(SC)CNC2)n1 | 1,900,303,521 | [C][C][O][C@H1][Branch1][C][C][C][=N][O][C][Branch1][O][C][Branch1][Ring1][S][C][C][N][C][Ring1][=Branch1][=N][Ring1][O] |
C=CCCN1CCC(NC(=O)Cn2ccc(C(F)F)n2)CC1 | 1,002,982,149 | [C][=C][C][C][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring1][Branch2][C][C][Ring2][Ring1][C] |
C[C@@H]1C[C@@H](C(=O)N[C@@H](C(F)F)C2CCC2)N1 | 1,992,086,870 | [C][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][C][Ring1][Ring2][N][Ring1][#C] |
CCCC(=O)NCCN(CCc1ccccc1)C(=O)c1ccc[nH]1 | 1,512,574,928 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] |
Cc1cnn(C[C@H](O)P(C)(C)=O)c1 | 2,209,321,961 | [C][C][C][=N][N][Branch1][=C][C][C@H1][Branch1][C][O][P][Branch1][C][C][Branch1][C][C][=O][C][=Ring1][N] |
CC[C@@H]1CNCC[C@H]1N1CCC(CCO)CC1 | 1,944,888,834 | [C][C][C@@H1][C][N][C][C][C@H1][Ring1][=Branch1][N][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] |
Cc1ccnc(CN[C@@H](C)COCCNC(=O)OC(C)(C)C)c1F | 1,947,832,831 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C@@H1][Branch1][C][C][C][O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1][F] |
NC(=O)C1(NCc2cc(F)ccc2Br)CC2(CCC2)C1 | 2,240,656,284 | [N][C][=Branch1][C][=O][C][Branch1][#C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][P] |
COc1cccc(C=NNc2nnc(SCC(=O)NCc3ccc(C)cc3)n2N)c1O | 1,084,317,161 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=N][N][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][N][O] |
Cc1cccc(-n2nnc(C(=O)N[C@H]3Cc4ccccc4N(C(=O)C(F)(F)F)C3)c2C)c1 | 1,469,910,978 | [C][C][=C][C][=C][C][Branch2][Ring2][=C][N][N][=N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C] |
O=c1cnc2c(n1C[C@H]1CCCCN1)CCCC2 | 386,623,149 | [O][=C][C][=N][C][=C][Branch1][=N][N][Ring1][=Branch1][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][C][Ring1][=C] |
O=S(=O)(CCN[C@@H](CO)CC(F)F)N1CCOCC1 | 717,836,711 | [O][=S][=Branch1][C][=O][Branch1][#C][C][C][N][C@@H1][Branch1][Ring1][C][O][C][C][Branch1][C][F][F][N][C][C][O][C][C][Ring1][=Branch1] |
COc1cc2c(cc1CNC(=O)[C@]1(O)CCCC(C)(C)C1)O[C@@H](C)C2 | 1,466,186,198 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][Branch1] |
CCCSC[C@@H](N)[C@@H](O)c1cc(F)n(C)n1 | 1,975,689,778 | [C][C][C][S][C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][C][=C][Branch1][C][F][N][Branch1][C][C][N][=Ring1][#Branch1] |
Cc1ccc(OCC(=O)N[C@@H]2CN(CC3CC3)CC2(C)C)cc1C | 1,394,278,325 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1][C] |
C=CCS(=O)(=O)CCn1c(-c2ccccc2)nnc1N1CCC(S(C)(=O)=O)CC1 | 1,705,932,689 | [C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] |
CO[C@@H](C(=O)N1CC[C@H](CNCC(=O)NC(N)=O)C1)C(C)C | 1,480,658,468 | [C][O][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][C][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][Ring1][=C][C][Branch1][C][C][C] |
CNC(C)(C)CC(=O)N1C[C@@H](C)C[C@H](C)C1 | 1,925,280,028 | [C][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2] |
CC(=O)C[C@@H](C)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C | 1,985,140,969 | [C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H](NC(=O)Cc1cnc[nH]1)[C@@H](C)NCc1cc2ccccc2s1 | 1,733,995,723 | [C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][N][=C][NH1][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] |
CC[C@H](CCCN)OC(=O)N1C[C@@H]2C[C@H]2C1 | 1,983,199,877 | [C][C][C@H1][Branch1][Branch1][C][C][C][N][O][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1] |
Cc1coc(C(=O)N(CCO)CCN[C@@H](C)c2ccccc2C)c1 | 1,368,399,078 | [C][C][=C][O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] |
Cc1cc(NC(N)=S)cc(C(=O)O)c1O | 2,060,450,192 | [C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=S][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=N][O] |
Cc1nnc2ccc(C(=O)NC[C@H]3CCC[C@@H]3NC(=O)c3ccc4nnc(C)n4c3)cn12 | 673,991,999 | [C][C][=N][N][=C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Ring1][#Branch2][=C][N][Ring2][Ring1][#C][Ring2][Ring1][N] |
CNC(=O)C(C)(C)Cn1c(-c2cccc(OC(F)F)c2)nnc1N(C)CC(F)(F)F | 1,503,689,023 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F] |
O=C(c1nc(-c2ccccc2)n2c1COCC2)N1CCN(c2nc3ccccc3o2)CC1 | 1,850,927,782 | [O][=C][Branch2][Ring1][Branch2][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][O][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] |
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](C)c1ccccc1-n1cccn1 | 470,765,704 | [C][C@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] |
Cc1ccc(-c2noc(CCCN3CCC[C@H](O)[C@@H]3C)n2)cc1F | 296,175,334 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][C][C][N][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1][F] |
CN[C@@H](c1ncc(F)cn1)[C@@H]1C[C@H]2CC[C@H]1O2 | 2,213,114,781 | [C][N][C@@H1][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CS(=O)(=O)[C@@H]1CC[C@H](Nc2ccc(I)cc2Br)C1 | 2,314,909,444 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][Br][C][Ring1][=C] |
C[C@@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)CC2(CCOCC2)O1 | 791,060,422 | [C][C@@H1][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][F][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][=N] |
O=C(NCCNC(=O)c1ccnc2ccncc12)c1nc[nH]n1 | 1,293,005,521 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=N][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][N][=C][NH1][N][=Ring1][Branch1] |
CC(C)[C@@H](CNC(=O)C[C@H](C)c1ccncc1)NCc1nccs1 | 1,438,810,935 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=N][C][=C][S][Ring1][Branch1] |
C[C@@H]1C[C@@H](N)C[C@@H](c2cccnc2)S1(=O)=O | 1,899,328,395 | [C][C@@H1][C][C@@H1][Branch1][C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=N][=Branch1][C][=O][=O] |
CC(C)(C)OC(=O)NC[C@]1(F)C[C@@H](NS(=O)(=O)c2cccc(B(O)O)c2)C1 | 2,282,091,159 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][Branch1][C][F][C][C@@H1][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2][C][Ring2][Ring1][C] |
COc1nccnc1[C@H](O)C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C | 1,947,925,940 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][N][C] |
O=C(CCn1cnnn1)NC1(C2CCN(CCCO)CC2)CC1 | 1,404,020,778 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][N][=N][Ring1][Branch1][N][C][Branch1][#C][C][C][C][N][Branch1][Branch1][C][C][C][O][C][C][Ring1][#Branch2][C][C][Ring1][=N] |
CN1CC[C@](CN)(N(C)[C@H]2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)C1 | 2,161,131,864 | [C][N][C][C][C@][Branch1][Ring1][C][N][Branch2][Ring1][#Branch1][N][Branch1][C][C][C@H1][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
Nc1cccc(NCC[C@H](O)C(F)F)n1 | 716,714,332 | [N][C][=C][C][=C][C][Branch1][=N][N][C][C][C@H1][Branch1][C][O][C][Branch1][C][F][F][=N][Ring1][=C] |
CN(C[C@@H]1CCCCO1)CC1(N)CCC1 | 88,051,908 | [C][N][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][C][Branch1][C][N][C][C][C][Ring1][Branch1] |
CO[C@@H]1CCN([C@@H](CN)C2CCC2)[C@H]1C(C)C | 2,011,322,747 | [C][O][C@@H1][C][C][N][Branch1][N][C@@H1][Branch1][Ring1][C][N][C][C][C][C][Ring1][Ring2][C@H1][Ring1][N][C][Branch1][C][C][C] |
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC2(CC1)CC(=O)C=CO2 | 1,611,531,698 | [C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][O][Ring1][=Branch2] |
Cc1cccc(OC[C@@H](N)CC(=O)O)c1C | 57,516,039 | [C][C][=C][C][=C][C][Branch1][=N][O][C][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][=C][Ring1][=C][C] |
NC(=O)NC(=O)c1occc1-c1ccccc1 | 700,868,756 | [N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1nc(C)c(CN2CC[C@]3(CCN(C(=O)COC(C)(C)C)C3)C2)o1 | 1,392,982,488 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][C][C][N][C][C][C@][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][Ring1][P][O][Ring2][Ring1][Branch2] |
NN[C@H](C[C@H]1CC12CC(F)(F)C2)CN1CCC1 | 2,015,511,587 | [N][N][C@H1][Branch2][Ring1][C][C][C@H1][C][C][Ring1][Ring1][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][N][C][C][C][Ring1][Ring2] |
CC(C)c1nnc2n1CCN(C(=O)[C@@]1(C)CC1(Cl)Cl)[C@@H]2C | 188,795,863 | [C][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl][C@@H1][Ring1][=C][C] |
Cn1cc(C(=O)N(CCCN2CCCCC2)Cc2cc(Br)cs2)nn1 | 1,853,549,099 | [C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][N][=N][Ring2][Ring1][Branch2] |
C[C@H]1[C@H](O)C[C@H]2CC[C@H]1N2c1nc(C2CC2)ncc1Br | 631,521,172 | [C][C@H1][C@H1][Branch1][C][O][C][C@H1][C][C][C@H1][Ring1][Branch2][N][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][Br] |
N#Cc1cc(CN2CC[C@@H]2CNC(=O)[C@@H]2CCOC2)ccc1F | 1,038,094,449 | [N][#C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring2][F] |
COc1cc(C=C(C#N)C(=O)N2CCCCC2)cc(OC)c1OC | 2,294,762,826 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] |
CC[C@@H](NC)c1ccc(N(C)[C@H]2C[C@H](O)C2)cn1 | 2,058,952,620 | [C][C][C@@H1][Branch1][Ring1][N][C][C][=C][C][=C][Branch1][=C][N][Branch1][C][C][C@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1][C][=N][Ring1][=N] |
COc1ccc(C[C@@H](NC(=O)N2CC[C@@H](OC(=O)N(C)C)C2)c2ccccc2)cc1OC | 1,221,742,974 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C] |
Cn1ccnc1CO[C@@H]1CC[C@@]12CCCNC2 | 2,013,329,008 | [C][N][C][=C][N][=C][Ring1][Branch1][C][O][C@@H1][C][C][C@@][Ring1][Ring2][C][C][C][N][C][Ring1][=Branch1] |
C[C@H](N[C@@H]1CC[C@@H]1NC(=O)OC(C)(C)C)c1ncc(C(=O)O)s1 | 1,986,719,099 | [C][C@H1][Branch2][Ring1][=Branch1][N][C@@H1][C][C][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][Ring1][Branch2] |
CO[C@H](C)Cn1c(N2CCO[C@H](c3cccc(F)c3)C2)nnc1[C@@]1(OC(C)C)CCOC1 | 1,503,945,213 | [C][O][C@H1][Branch1][C][C][C][N][C][Branch2][Ring1][=Branch1][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][=N][N][=C][Ring2][Ring1][C][C@@][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][O][C][Ring1][=Branch2] |
O=C(CSCCOC(=O)C[C@@H]1CCc2ccccc21)NC1CC1 | 1,856,730,045 | [O][=C][Branch2][Ring1][Branch2][C][S][C][C][O][C][=Branch1][C][=O][C][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][Ring1][Ring1] |
O=C(N[C@]12CCCN[C@H]1CCC2)c1cscc1Br | 1,967,386,773 | [O][=C][Branch1][#C][N][C@][C][C][C][N][C@H1][Ring1][=Branch1][C][C][C][Ring1][=Branch2][C][=C][S][C][=C][Ring1][Branch1][Br] |
CC(C)(CNCc1ccsc1Br)N1CCOCC1 | 527,630,764 | [C][C][Branch1][C][C][Branch1][N][C][N][C][C][C][=C][S][C][=Ring1][Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1] |
COCC#CCN1CC[C@@]2(C1)CN(C(=O)c1n[nH]cc1C)C[C@H](C)O2 | 1,131,660,816 | [C][O][C][C][#C][C][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C@H1][Branch1][C][C][O][Ring1][S] |
Nc1cc(CF)ccc1N[C@H]1C[C@@H]2NCC[C@@H]21 | 2,298,458,380 | [N][C][=C][C][Branch1][Ring1][C][F][=C][C][=C][Ring1][Branch2][N][C@H1][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
CCc1nc(C)c(CN[C@H](C)CNC(=O)c2oc(C(C)C)nc2C)o1 | 1,390,479,554 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][N][C][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=Ring1][Branch2][C][O][Ring2][Ring1][#Branch1] |
CC1CC(C)([C@@H]2[C@H](CO)OCCN2C2CC2)C1 | 1,950,498,477 | [C][C][C][C][Branch1][C][C][Branch2][Ring1][C][C@@H1][C@H1][Branch1][Ring1][C][O][O][C][C][N][Ring1][Branch2][C][C][C][Ring1][Ring1][C][Ring1][S] |
CCC(=O)N(C)c1ccccc1C(=O)N(C)CC1(N(C)C)CCC1 | 187,023,789 | [C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][Ring1][#Branch1] |
O=C(NC[C@H](O)c1ccsc1)c1sccc1S(=O)(=O)N1CCC(CO)CC1 | 1,545,526,847 | [O][=C][Branch1][=C][N][C][C@H1][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] |
C/C=C(/C)C(=O)N1CCC2(C1)CN(C(=O)[C@@H](OCC)C1CCCC1)C2 | 1,572,653,283 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][O][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][S] |
C[C@H](CNCC=C(Cl)Cl)CNC(=O)c1ncoc1C1CC1 | 1,666,645,505 | [C][C@H1][Branch1][#Branch2][C][N][C][C][=C][Branch1][C][Cl][Cl][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
N#Cc1ccc(F)c(CNCCNC(=O)[C@@H]2CCc3nn[nH]c3C2)c1 | 1,147,689,069 | [N][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][C][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][=N][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] |
O=C(N1CCC[C@@H](O)CC1)C(F)(F)C1CC1 | 1,912,531,344 | [O][=C][Branch1][=N][N][C][C][C][C@@H1][Branch1][C][O][C][C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][C][C][C][Ring1][Ring1] |
CCc1ccc(CC(=O)NC[C@H]2CCN2C(=O)C[C@@H](C)C(C)C)nc1 | 1,453,279,076 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Branch1][C][C][C][N][=C][Ring2][Ring1][#Branch1] |
CC(C)[C@H](CNC(=O)C1[C@H]2CCC[C@H]12)NCc1nc(C(C)(C)C)no1 | 1,367,463,486 | [C][C][Branch1][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch1][N][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2] |
c1cc(CN[C@H]2C[C@@H]3COC[C@@H]3C2)on1 | 1,934,821,998 | [C][C][=C][Branch1][#C][C][N][C@H1][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][O][N][=Ring1][#C] |
CCOC(=O)c1c(NC(=O)CCOc2ccccc2C)ccn1C | 1,361,515,617 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Ring2][Ring1][C][C] |
CCc1ccc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)[C@@H](COC(C)=O)OC(C)=O)C3)cn1 | 1,794,941,861 | [C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=N] |
O=C(N[C@@H](CNCCn1cncn1)C1CC1)[C@@]1(F)CCOC1 | 1,723,322,725 | [O][=C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][N][C][N][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][C][Ring1][Ring1][C@@][Branch1][C][F][C][C][O][C][Ring1][=Branch1] |
CCN(CC)CCN1CCO[C@@H]2CCC[C@H]21 | 368,579,475 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][C][O][C@@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2] |
Cc1ccc(-n2cnnc2CNC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3F)C2)cc1 | 1,851,080,133 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][Ring1][=C][C][=C][Ring2][Ring1][=N] |
CN1CC[C@@H](NC(=O)c2cccc(N(C)C)c2)C1 | 48,919,948 | [C][N][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring1][P] |
C=CCn1cccc1C(=O)N[C@@]1(CO)CCCN(C(=O)COCC)C1 | 1,055,987,086 | [C][=C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@][Branch1][Ring1][C][O][C][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][O][C][C][C][Ring1][=C] |
COC[C@H](N)CN1CCC[C@@]1(C)C1CCC1 | 2,212,636,982 | [C][O][C][C@H1][Branch1][C][N][C][N][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][C][C][C][Ring1][Ring2] |
CCCC1(C(=O)c2nccn2C)CC(N)C1 | 2,210,325,183 | [C][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Branch1][C][N][C][Ring1][=N] |
CC(=O)CN1CCC(c2ccn(C)n2)CC1 | 932,141,618 | [C][C][=Branch1][C][=O][C][N][C][C][C][Branch1][O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][N] |
CCCn1cc(Br)cc1C(=O)N1CC[C@@]2(CCO2)C1 | 2,097,003,568 | [C][C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][Ring1][Branch2] |
CNc1cc(=NCC2=CCCCC2)[nH]c(=N)[nH]1 | 2,005,624,954 | [C][N][C][=C][C][=Branch1][O][=N][C][C][=C][C][C][C][C][Ring1][=Branch1][NH1][C][=Branch1][C][=N][NH1][Ring1][#C] |
CCN(CCCNC(=O)c1cocc1C)Cc1ccnc(N(C)C)c1 | 1,479,851,627 | [C][C][N][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][O][C][=C][Ring1][Branch1][C][C][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] |
CC=C[C@H](O)C(=O)N(C)Cc1ccc(O)cc1 | 2,053,285,339 | [C][C][=C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
C[C@@H]1C[C@H](N(C)[C@@H]2COCC2(F)F)CN[C@@H]1C | 2,020,345,768 | [C][C@@H1][C][C@H1][Branch1][S][N][Branch1][C][C][C@@H1][C][O][C][C][Ring1][Branch1][Branch1][C][F][F][C][N][C@@H1][Ring1][#C][C] |
CC(C)[C@H](CNC(=O)/C=C/c1ccco1)NCCC1CCOCC1 | 1,715,512,717 | [C][C][Branch1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][C][O][C][C][Ring1][=Branch1] |
CN(c1ccc(C#N)nn1)[C@@H]1CCN(C(=O)COC[C@@H]2CCOC2)C1 | 1,095,135,724 | [C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][#C] |
Cc1ccc(F)cc1N[C@]12CO[C@H](C1)[C@H](N)C2 | 2,298,362,057 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C@][C][O][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Branch1][C][N][C][Ring1][Branch2] |
COC(=O)[C@@H](c1cccc(Br)c1)N(C)C(=O)c1cnn(-c2ccccc2)c1N | 1,137,588,354 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N] |
CCc1nnc(CN2CC[C@@H](CCNC(=O)[C@H]3CCCC3(C)C)C2)o1 | 1,400,183,012 | [C][C][C][=N][N][=C][Branch2][Ring1][=C][C][N][C][C][C@@H1][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][Ring1][P][O][Ring2][Ring1][#Branch1] |