smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
FC(F)(F)CO[C@H]1CCNC12CCC2 | 1,914,288,666 | [F][C][Branch1][C][F][Branch1][C][F][C][O][C@H1][C][C][N][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
CC1(C)C[C@@H](Sc2cnc(N)c(N)n2)CO1 | 1,995,014,804 | [C][C][Branch1][C][C][C][C@@H1][Branch1][S][S][C][=C][N][=C][Branch1][C][N][C][Branch1][C][N][=N][Ring1][Branch2][C][O][Ring1][#C] |
CCN(C)C(=O)CNC[C@]1(CC)CCCCO1 | 1,942,230,668 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C@][Branch1][Ring1][C][C][C][C][C][C][O][Ring1][Branch2] |
C=CCO[C@H](C)C(=O)N1C[C@H](NC(=O)C=C(C)C)C(C)(C)C1 | 1,756,171,007 | [C][=C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C] |
Cc1nc(CN[C@H](CNC(=O)[C@@H]2COC(=O)N2)C(C)C)n[nH]1 | 1,422,088,488 | [C][C][=N][C][Branch2][Ring1][O][C][N][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring2][Ring1][Branch1] |
CC[C@H]1C[C@@H](NC(=O)NCc2ccn(Cc3ccccc3)n2)CCO1 | 577,480,914 | [C][C][C@H1][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][C][O][Ring2][Ring1][#Branch1] |
COCc1nc2n(n1)C[C@@H](NC(=O)C(=O)N(CCc1ccccc1)Cc1ccncc1)CC2 | 569,390,255 | [C][O][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N] |
CCc1cnc(C(=O)N2CC[C@H](CNC(=O)[C@H](C)n3cnnn3)[C@@H]2c2cccnc2)s1 | 1,813,471,087 | [C][C][C][=C][N][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=N][N][=N][Ring1][Branch1][C@@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring2][Ring1][=N] |
CC(C)Cn1c([C@H]2CCOC2)nnc1N1CCO[C@H](CN2C(=O)c3ccccc3C2=O)C1 | 568,401,098 | [C][C][Branch1][C][C][C][N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][O][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][C] |
CCC(C)(C)NC(=O)CNC/C=C/CNC(=O)[C@@H]1CCC(=O)N1 | 1,483,085,739 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] |
COc1ccc(Br)cc1CN1C[C@@H](O)[C@@H](C2CC2)C1 | 2,090,686,797 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
COCCOCc1cc(C(=O)NC[C@@H]2CN(c3ccc(Cl)cc3)CCO2)ccc1F | 1,641,499,863 | [C][O][C][C][O][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][Ring1][=N][=C][C][=C][Ring2][Ring1][#Branch1][F] |
CC1CCC(C[C@H](N)Cn2cnnc2)CC1 | 1,937,149,420 | [C][C][C][C][C][Branch1][=C][C][C@H1][Branch1][C][N][C][N][C][=N][N][=C][Ring1][Branch1][C][C][Ring1][#C] |
N=c1[nH]c(NC2CC(C3CC3)C2)ncc1N | 1,975,608,302 | [N][=C][NH1][C][Branch1][#C][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][=N][C][=C][Ring1][=C][N] |
COCCC1CC(N[C@@H]2C[C@H](C)CN[C@H]2C)C1 | 2,214,823,496 | [C][O][C][C][C][C][C][Branch1][=C][N][C@@H1][C][C@H1][Branch1][C][C][C][N][C@H1][Ring1][#Branch1][C][C][Ring1][=N] |
CC[C@H]1CN(C(=O)C(C)(C)C(F)F)CC[C@H]1O | 698,501,340 | [C][C][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F][C][C][C@H1][Ring1][=C][O] |
C=CCCCCCNCC1CCN(C(=O)CNC(C)=O)CC1 | 1,204,326,382 | [C][=C][C][C][C][C][C][N][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][C][C][Ring1][=N] |
CCn1nc(C)c(CNC(=O)C(=O)N2CCC[C@H](C(=O)Nc3ccc(C)cn3)C2)c1C | 553,440,048 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][Ring1][S][=C][Ring2][Ring1][N][C] |
O=C(NC1CCCCCCC1)N1CCC(CO[C@H]2CCNC2)CC1 | 529,292,504 | [O][=C][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][Branch2][N][C][C][C][Branch1][#Branch2][C][O][C@H1][C][C][N][C][Ring1][Branch1][C][C][Ring1][=N] |
CCn1ccc([C@H](NN)[C@@H]2CC[C@@H](C)S2)n1 | 2,243,925,252 | [C][C][N][C][=C][C][Branch1][S][C@H1][Branch1][Ring1][N][N][C@@H1][C][C][C@@H1][Branch1][C][C][S][Ring1][=Branch1][=N][Ring1][=C] |
CNS(=O)(=O)c1ccc([C@@H](C)NCC(=O)Nc2nc(CN3CCCC3)cs2)cc1 | 537,062,972 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][=C][S][Ring1][O][C][=C][Ring2][Ring1][Branch2] |
C[C@H]1CC[C@H](NC(=O)c2ccnc(F)c2)CO1 | 401,525,676 | [C][C@H1][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][O][Ring1][S] |
CN[C@H](c1cc(Cl)c(Cl)cc1Cl)[C@H](O)[C@@H]1CC[C@@H](C)C1 | 2,201,288,639 | [C][N][C@H1][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C@H1][Branch1][C][O][C@@H1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1] |
CC1CC(N(C)CC[C@@H]2COCC[C@@H]2N)C1 | 1,936,711,620 | [C][C][C][C][Branch1][S][N][Branch1][C][C][C][C][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C][Ring1][#C] |
F[B-](F)(F)c1cnc(O[C@@H]2C[C@H]3CC[C@H]2C3)c(Br)c1 | 2,223,920,312 | [F][B-1][Branch1][C][F][Branch1][C][F][C][=C][N][=C][Branch1][=N][O][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Branch1][C][Br][=C][Ring1][#C] |
CN(C[C@@](C)(N)c1ccccc1)C1CCOCC1 | 52,883,344 | [C][N][Branch1][P][C][C@@][Branch1][C][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] |
CCC(C)(C)NCCN1C[C@H]2CC[C@]2(OC)C1 | 2,216,709,565 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][C][N][C][C@H1][C][C][C@][Ring1][Ring2][Branch1][Ring1][O][C][C][Ring1][=Branch2] |
C[C@H]1O[C@@]2([C@@H](Cc3ccccn3)NN)CC[C@H]1C2 | 2,078,498,690 | [C][C@H1][O][C@@][Branch1][#C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][N][C][C][C@H1][Ring1][S][C][Ring1][#C] |
Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2C[C@@H]3C[C@H]3[C@H]2CNC(=O)OC(C)(C)C)n1 | 2,267,108,722 | [C][N][N][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Ring1][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#C] |
COC(=O)[C@H](NC[C@H](C)C1CC1)C1CC1 | 227,769,246 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][N][N][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
Cc1nc(N)nc(NCc2cccc(O)c2)n1 | 148,512,708 | [C][C][=N][C][Branch1][C][N][=N][C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring1][S] |
Cc1cnn(CC(=O)N[C@@H](CNC(=O)CC(N)=O)CC(C)C)c1 | 1,285,249,412 | [C][C][C][=N][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][C][Branch1][C][C][C][C][=Ring2][Ring1][=Branch1] |
C[C@@H](CNC(=O)[C@H]1CCNC(=O)CC1)NC(=O)c1cn[nH]c1 | 1,415,222,371 | [C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1] |
CC(C)COC(=O)OC1[C@H]2CNC[C@H]1C2 | 1,961,795,210 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][O][C][C@H1][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch1] |
CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2CCC3(C2)OCCO3)cc1 | 741,779,387 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] |
CC1(C)CC[C@@]1(CN)[C@@]1(O)CCCOCC1 | 1,987,949,397 | [C][C][Branch1][C][C][C][C][C@@][Ring1][Branch1][Branch1][Ring1][C][N][C@@][Branch1][C][O][C][C][C][O][C][C][Ring1][Branch2] |
C[C@H](NCCCS(=O)(=O)c1ccccc1)[C@@H](C)CBr | 2,343,338,222 | [C][C@H1][Branch2][Ring1][Ring2][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Br] |
CCC(=O)N1[C@H]2CC[C@H]1[C@@H](C)[C@H](NC)C2 | 686,152,068 | [C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][N][C][C][Ring1][#Branch2] |
CCCC[C@H](F)C(=O)N1C[C@H](CN(C)CCC(F)(F)F)CC1=O | 1,857,208,608 | [C][C][C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C@H1][Branch1][S][C][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C][=O] |
COC[C@@H]1C[C@@H]1C[C@@H](OCCN)[C@@H]1[C@@H](C)[C@H]1C | 2,252,197,656 | [C][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C@@H1][Branch1][Branch1][O][C][C][N][C@@H1][C@@H1][Branch1][C][C][C@H1][Ring1][Ring2][C] |
C[C@H](c1ccccc1)n1ccc(NC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)n1 | 675,390,382 | [C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][Branch2] |
CCN(C(=O)CNC[C@H]1CCCCN1C(=O)CC1CCCC1)C1CC1 | 1,447,158,743 | [C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CC(C)NC(=O)C1CN(C[C@@H]2C[C@@H]2C)C1 | 1,960,786,917 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][Ring1][=Branch2] |
C[C@@H](CCN)[C@@H](O)CCCOC1CCC1 | 1,928,054,075 | [C][C@@H1][Branch1][Ring2][C][C][N][C@@H1][Branch1][C][O][C][C][C][O][C][C][C][C][Ring1][Ring2] |
Cc1cc(C(=O)[C@@H]2CC3(CC3)CN2)c(C)nn1 | 1,996,284,689 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][#Branch1][=C][Branch1][C][C][N][=N][Ring1][S] |
CN(C)C(=O)C1(C(=O)N[C@H]2C[C@H](Nc3nccnc3C#N)C2)CC1 | 1,097,064,382 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][N][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][Ring1][=N][C][C][Ring2][Ring1][Ring1] |
Cc1nccc(-c2nc(CN)cs2)n1 | 74,185,303 | [C][C][=N][C][=C][C][Branch1][N][C][=N][C][Branch1][Ring1][C][N][=C][S][Ring1][#Branch1][=N][Ring1][=N] |
N[C@H](c1nccn2nccc12)[C@H]1C[C@H]1CF | 1,989,224,390 | [N][C@H1][Branch1][=C][C][=N][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1][C@H1][C][C@H1][Ring1][Ring1][C][F] |
Cn1nc(Br)nc1CNCC[C@@H]1CC2CCC1CC2 | 2,353,807,562 | [C][N][N][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][C][N][C][C][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1] |
CC[S@](=O)CCn1c(Cc2ccncc2)nnc1N1C[C@H](C)O[C@@]2(CCO[C@H]2C)C1 | 1,552,439,241 | [C][C][S@][=Branch1][C][=O][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C@H1][Branch1][C][C][O][C@@][Branch1][Branch2][C][C][O][C@H1][Ring1][Branch1][C][C][Ring1][N] |
C[C@H](NC(=O)C1(C)CC=CC1)C1CN(C(=O)CC[C@@H]2CCCCO2)C1 | 1,509,505,429 | [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][=C] |
O[C@H](C[C@@H]1CCCOC1)[C@@H]1NC[C@@H]2CCC[C@H]21 | 2,019,756,476 | [O][C@H1][Branch1][#Branch2][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C@@H1][N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][Branch2] |
CC(C)[C@H]1C[C@](O)(Cc2ccns2)CO1 | 691,340,369 | [C][C][Branch1][C][C][C@H1][C][C@][Branch1][C][O][Branch1][=Branch2][C][C][=C][C][=N][S][Ring1][Branch1][C][O][Ring1][N] |
Cc1ncc(CN[C@H](C)CN(C)C(=O)C2(C)CC(F)(F)C2)s1 | 1,448,757,746 | [C][C][=N][C][=C][Branch2][Ring1][#C][C][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][S][Ring2][Ring1][Branch1] |
CCN1CCN(C(=O)C(=O)Nc2cnn(-c3ccccc3F)c2C)C[C@H]1c1ncc[nH]1 | 473,078,540 | [C][C][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][C][C@H1][Ring2][Ring1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1] |
C[C@@H]1CNCC[C@@H]1NC[C@H]1CC[C@@H](C)N1C | 1,938,505,822 | [C][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Branch1][C][C][N][Ring1][=Branch1][C] |
O=C([C@@H]1C[C@]12CCOC2)N(CCNC/C=C\Cl)Cc1ccccc1 | 1,271,819,793 | [O][=C][Branch1][N][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][N][Branch1][Branch2][C][C][N][C][/C][=C][\Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)Oc1ccc(CCNC(=O)CN2CCN(c3ccc(C(N)=O)cn3)CC2)cc1 | 532,667,599 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][Ring1][=Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][O] |
Cc1ccc(CCC(=O)NC[C@@H]2CCN(C(=O)Cn3cnnn3)[C@H]2c2cccnc2)cc1 | 1,812,743,354 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] |
Cc1cc(Br)c(F)c(NC[C@@](C)(F)C(F)(F)F)c1 | 2,071,802,421 | [C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][Branch2][Ring1][C][N][C][C@@][Branch1][C][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][P] |
Cc1occc1C(=O)NC1CCN(C(=O)NC[C@@H]2CCCN(Cc3cccs3)C2)CC1 | 524,302,548 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N][C][C][Ring2][Ring1][=Branch1] |
N[C@H](Cc1cnc[nH]1)C(=O)N1CCN(C(=O)c2ccco2)CC1 | 1,866,342,507 | [N][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] |
CC#CC[C@H](CO)NS(=O)(=O)c1cnn(-c2ccccc2OC)c1 | 645,883,153 | [C][C][#C][C][C@H1][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Ring1][=N] |
C=CCN1CC[C@@H](N2CC[C@@H](N(C)C(=O)c3ccn(C)c3)C2)C1=O | 1,033,006,835 | [C][=C][C][N][C][C][C@@H1][Branch2][Ring1][=N][N][C][C][C@@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring2][=O] |
COC(=O)c1ncoc1[C@]1(C)CCCCO1 | 1,992,627,833 | [C][O][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C@][Branch1][C][C][C][C][C][C][O][Ring1][#Branch1] |
CC[C@@H]1CC[C@@](C(=O)O)(N(C)C2CC(O)C2)C1 | 2,305,293,549 | [C][C][C@@H1][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][=C][N][Branch1][C][C][C][C][C][Branch1][C][O][C][Ring1][Branch1][C][Ring1][#C] |
C/C(=C/C(=O)N[C@H](C)CCNC(=O)c1ccc(N(C)C)cc1)C1CC1 | 1,744,981,507 | [C][/C][=Branch2][Ring1][P][=C][/C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
Cc1ccc(C=CC(=O)O)cc1C(=O)NC1CC1 | 1,876,773,117 | [C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
CCOc1ccc(CN2CCN(C(=O)C(=O)NC[C@@H]3CCCn4cc(C)nc43)CC2)cc1 | 571,558,993 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][C][=C][Branch1][C][C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] |
CCc1nnc(N(Cc2ccccc2OC)C[C@@H]2CCCO2)n1C[C@H]1CCOC[C@H]1OC | 1,694,656,508 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@@H1][C][C][C][O][Ring1][Branch1][N][Ring2][Ring1][Branch1][C][C@H1][C][C][O][C][C@H1][Ring1][=Branch1][O][C] |
CCOCc1nnc(N2CCC(C(=O)N3CCOCC3)CC2)n1C[C@@H]1CCC[C@@H](O)C1 | 1,729,007,584 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C@@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1] |
Cc1cc(Br)cc(C)c1NC[C@H](O)CC1CCCCC1 | 2,154,503,018 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][Ring1][=Branch1] |
CC[C@H](C)N(CC(=O)N(C)C[C@H](O)C(C)(C)C)C(=O)OC(C)(C)C | 2,010,340,333 | [C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCCC[C@H](C(=O)OC)[C@]1(N)C[C@@H](C)N(C)C1 | 1,927,409,750 | [C][C][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@][Branch1][C][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2] |
CC[C@@H](N)CSCc1ncnn1CC | 85,349,070 | [C][C][C@@H1][Branch1][C][N][C][S][C][C][=N][C][=N][N][Ring1][Branch1][C][C] |
CO[C@H]1CN(c2nnc(-c3ccc4c(c3)OCCO4)n2CC(C)(C)CN(C)C)CC1(C)C | 1,749,198,165 | [C][O][C@H1][C][N][Branch2][Ring2][Branch2][C][=N][N][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][C][Ring2][Ring1][N][Branch1][C][C][C] |
NC[C@H](c1cc(F)cc(Br)c1)N1C[C@@H]2C[C@@H]2[C@@H]2C[C@H]21 | 2,117,428,437 | [N][C][C@H1][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@H1][Ring1][Ring1][Ring1][Branch2] |
CC(C)(NS(=O)(=O)C[C@@H]1CCCC1(F)F)[C@H]1CCCCO1 | 867,684,928 | [C][C][Branch1][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][C@H1][C][C][C][C][O][Ring1][=Branch1] |
COc1cccc(-c2nnc(N3CCC(C(=O)N(C)C(C)C)CC3)n2CCC(C)(C)O)c1 | 1,770,326,336 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][Ring2][Ring1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][=C][Ring2][Ring1][=C] |
C[C@@]1(NC(=O)c2nc(S(N)(=O)=O)c3ccccn23)CCOC1 | 1,362,482,130 | [C][C@@][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][C][=C][N][Ring1][=N][Ring1][=Branch1][C][C][O][C][Ring2][Ring1][Branch1] |
CO[C@@H]([C@@H](C)N=c1[nH]c(C)nc(C)c1Br)C(F)(F)F | 1,889,477,670 | [C][O][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][N][=C][NH1][C][Branch1][C][C][=N][C][Branch1][C][C][=C][Ring1][Branch2][Br][C][Branch1][C][F][Branch1][C][F][F] |
CC1(C)CCc2nc(CCN)cnc2C1 | 74,188,630 | [C][C][Branch1][C][C][C][C][C][=N][C][Branch1][Ring2][C][C][N][=C][N][=C][Ring1][=Branch2][C][Ring1][=C] |
C[C@H](CNC(=O)OC(C)(C)C)N(C)c1ncnc2sc(N)cc12 | 1,901,467,276 | [C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=N][C][=N][C][S][C][Branch1][C][N][=C][C][Ring1][#Branch2][=Ring1][=Branch1] |
CO[C@@H]1CCC[C@H](N2CCO[C@@H]([C@H](C)O)C2)C1 | 2,005,889,233 | [C][O][C@@H1][C][C][C][C@H1][Branch1][S][N][C][C][O][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][C][Ring1][=Branch2][C][Ring1][#C] |
COc1cc(CN(CCC#N)CCN2CCOCC2)ccn1 | 339,869,033 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][Branch1][Branch1][C][C][C][#N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Ring2] |
C[C@@H]1[C@H](N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)[C@H]2CCO[C@@H]12 | 1,933,073,951 | [C][C@@H1][C@H1][Branch2][Ring1][#Branch2][N][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C@H1][C][C][O][C@@H1][Ring2][Ring1][Branch2][Ring1][Branch1] |
c1nc2cc3nc([C@H]4CNCCO4)[nH]c3cc2[nH]1 | 2,258,104,445 | [C][=N][C][=C][C][N][=C][Branch1][=Branch2][C@H1][C][N][C][C][O][Ring1][=Branch1][NH1][C][=Ring1][O][C][=C][Ring1][#C][NH1][Ring2][Ring1][C] |
CCc1n[nH]c(=NCc2cc(C)n(CC)n2)o1 | 2,013,196,828 | [C][C][C][=N][NH1][C][=Branch1][P][=N][C][C][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][N][=Ring1][Branch2][O][Ring1][#C] |
C#Cc1ccc(C(=O)N2CC[C@H](NCc3ccn(C)c(=O)c3)C2)nc1 | 1,019,675,375 | [C][#C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][P][N][C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][#C][N][=C][Ring2][Ring1][#Branch1] |
CCc1oncc1C(=O)N[C@@H](CNC(=O)C[C@H](C)C1CC1)C(C)C | 1,433,098,456 | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][C] |
C[C@@H](CCC1CC1)NC(=O)C(=O)NCC[C@@H]1CCc2ccccc2N1 | 652,679,554 | [C][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2] |
C[C@@H]1CCCC[C@H]1N/C(S)=C(/C(=O)c1ccc(C(C)(C)C)cc1)[n+]1cccc(O)c1 | 27,489,987 | [C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][/C][Branch1][C][S][=C][Branch2][Ring1][#Branch1][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N+1][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
COc1ccc([C@H]2[C@H](N)CCN2C)c(F)c1 | 76,673,653 | [C][O][C][=C][C][=C][Branch1][N][C@H1][C@H1][Branch1][C][N][C][C][N][Ring1][=Branch1][C][C][Branch1][C][F][=C][Ring1][=C] |
Cc1cc(Br)c(F)cc1N[C@@H]1CSCC(C)(C)C1 | 224,317,972 | [C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C@@H1][C][S][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
C[C@@H]1C[C@]1(N)Cc1nnc2ccccn12 | 1,960,976,902 | [C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] |
CCCc1[nH]ccc1C(=O)NC[C@]1(C)CCN(C(=O)c2cc[nH]c2)C1 | 1,417,372,182 | [C][C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][Ring1][=N] |
CCCC(=O)N[C@@H](C)C(=O)N1CCC([C@H]2CCCCN2C(=O)[C@@H](CC)NC(C)=O)CC1 | 1,824,001,882 | [C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][Branch1] |
Cc1nccc(N2CCN(C(=O)Nc3ccc(C(=O)N4CCOCC4)c(F)c3)CC2)n1 | 1,562,679,130 | [C][C][=N][C][=C][C][Branch2][Ring2][O][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C][C][C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][=C] |
CC(C)[C@@H](N)CNC(=O)c1cccc2nccn12 | 1,969,616,511 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][Branch1] |
N[C@H]1C[C@H]2C[C@H]1C[C@@]2(O)c1ccc(O)cc1 | 1,978,664,204 | [N][C@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@@][Ring1][Branch1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |