smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1nc(N(CCO)[C@H]2C[C@H]2C)ccc1CO | 2,002,035,302 | [C][C][=N][C][Branch1][=N][N][Branch1][Ring2][C][C][O][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Ring1][=C][C][O] |
CN1CCN(Cc2noc(-c3ccccc3F)n2)C2(CCCC2)C1 | 1,850,587,030 | [C][N][C][C][N][Branch2][Ring1][Ring2][C][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1] |
COc1cc(CNC[C@H]2CCCOC2)ncn1 | 1,999,934,355 | [C][O][C][=C][C][Branch1][N][C][N][C][C@H1][C][C][C][O][C][Ring1][=Branch1][=N][C][=N][Ring1][#C] |
COCC1(C(=O)NCC2CCN(C(=O)C(N)=O)CC2)CCC1 | 1,743,278,483 | [C][O][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C][Ring1][O][C][C][C][Ring2][Ring1][Ring1] |
Cc1[nH]ccc1C(=O)N1C[C@H]2C(CNC(=O)CC3=CCCCC3)[C@@H]2C1 | 1,280,689,522 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][C][C][C][Ring1][=Branch1][C@@H1][Ring1][=C][C][Ring1][P] |
CCOC(=O)c1c(C)noc1NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O | 170,193,274 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][=O] |
O=C(Cc1csc(Cc2ccc(F)cc2)n1)OCc1cc(-c2ccc(Cl)cc2)no1 | 920,912,113 | [O][=C][Branch2][Ring1][#Branch1][C][C][=C][S][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=N][O][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N] |
CC[S@@](C)(=O)=NCCNC(=N)NC(C)(C)C | 1,987,418,568 | [C][C][S@@][Branch1][C][C][=Branch1][C][=O][=N][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(C)c([C@@H](NN)c2ccon2)c1 | 1,984,953,484 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][=N][C@@H1][Branch1][Ring1][N][N][C][C][=C][O][N][=Ring1][Branch1][=C][Ring1][#C] |
NC(=S)[C@H](C(=O)Nc1ncc(Br)s1)C1CCC1 | 1,942,346,556 | [N][C][=Branch1][C][=S][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
CN(CCOc1ccc(S(N)(=O)=O)cc1F)c1nc2cccc(OC(F)F)c2s1 | 1,612,471,389 | [C][N][Branch2][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][F][C][=N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring1][=N] |
CO[C@@H]1CCC[C@@H]1N[C@H]1CC[C@@H](C(N)=O)CC1 | 2,250,469,679 | [C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C@H1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] |
C[C@@H]1CN(C)CCCN1[C@@H]1CCCCNCC1 | 2,250,530,765 | [C][C@@H1][C][N][Branch1][C][C][C][C][C][N][Ring1][Branch2][C@@H1][C][C][C][C][N][C][C][Ring1][Branch2] |
Cc1nnsc1[C@H]1CCC[C@H](CCN)O1 | 394,840,074 | [C][C][N][=N][S][C][=Ring1][Branch1][C@H1][C][C][C][C@H1][Branch1][Ring2][C][C][N][O][Ring1][=Branch2] |
O=C(O)[C@H]1CCOC[C@@]12CCCSC2 | 74,112,610 | [O][=C][Branch1][C][O][C@H1][C][C][O][C][C@@][Ring1][=Branch1][C][C][C][S][C][Ring1][=Branch1] |
CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1c[nH]c2ccc(Br)cc12 | 756,026,350 | [C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1] |
Cc1nn(C)c(C(=O)N2CC[C@@H](CNC(=O)CSCC(=O)O)[C@H]2c2cccnc2)c1F | 1,813,083,317 | [C][C][=N][N][Branch1][C][C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][O][C@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N][F] |
COc1cc(N2C[C@H](C(=O)N3CCC(C4OCCO4)CC3)CC2=O)cc(OC)c1OC | 110,095,814 | [C][O][C][=C][C][Branch2][Ring2][C][N][C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][C][Ring1][O][C][C][Ring2][Ring1][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C] |
CC[C@H]1CCNC[C@H]1N1C[C@@H](C)O[C@H](CC)C1 | 1,915,928,732 | [C][C][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][Ring1][C][C][C][Ring1][=Branch2] |
CCOCCOc1ccc(Cl)cc1NC(=O)C(=O)N1CC[C@H](C)S(=O)(=O)CC1 | 429,849,089 | [C][C][O][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch2] |
Cc1nc2c(Cl)cccc2cc1C(=O)NCCN1CCOC[C@H]1C | 630,928,526 | [C][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C] |
CC(C)[C@@H]1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@](C)(O)c2ccsc2)C1 | 1,750,667,127 | [C][C][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][=C][C][C@@][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][N] |
O=C([C@H]1C[C@@H]2CC[C@H](C1)N2)N1C[C@H]2C=C[C@H]1C2 | 1,971,763,226 | [O][=C][Branch1][#C][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][N][C][C@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
COc1ccccc1Cc1nnc(N2CC(C)(OC)C2)n1CC(F)(F)Br | 1,768,912,373 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch1][=C][N][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1][N][Ring1][N][C][C][Branch1][C][F][Branch1][C][F][Br] |
CCN1C[C@H](C(=O)NC[C@@]23COCCN2C(=O)OC3)CC1=O | 871,412,494 | [C][C][N][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=O] |
CCCCC(=O)N1CC[C@H]1CN(C)C(=O)[C@H](CC)OC1CCCC1 | 1,429,046,595 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][C][O][C][C][C][C][C][Ring1][Branch1] |
COc1cccc(CNC[C@]2(C)CCCN2)c1 | 1,967,982,543 | [C][O][C][=C][C][=C][C][Branch1][=C][C][N][C][C@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][=C][Ring1][#C] |
CCC(CC)NC(=O)c1nnc(N2CCN(C(C)=O)C[C@@H]2C)n1CCN(CC)C1CC1 | 1,727,220,745 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][P][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][=Branch2][C][N][Ring1][#C][C][C][N][Branch1][Ring1][C][C][C][C][C][Ring1][Ring1] |
Cc1cc(C(=O)NCCNC(=O)C[C@H](C)c2cccc(F)c2)co1 | 1,757,971,679 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][O][Ring2][Ring1][#Branch1] |
CC(C)=C(C)CC(=O)N1CC[C@@H](NC(=O)C[C@H]2CC(C)(C)CO2)C1 | 1,687,911,136 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][C][Ring1][S] |
CC(C)(C)OC(=O)N[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)c1ccc(F)cc1F | 1,136,109,507 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
CC(=O)NC[C@@H]1CCCN(c2nnc(-c3cccc(C)n3)n2C[C@@H](C)N2CCOCC2)C1 | 1,760,656,869 | [C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][N][Ring1][N][C][C@@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][O] |
Cc1cccc(C(=O)N[C@@H]2CCC[C@H]2N)c1N | 2,016,992,547 | [C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][=C][Ring1][#C][N] |
CCCCCCCNCCCNC(=O)c1nccnc1C(N)=O | 1,175,672,863 | [C][C][C][C][C][C][C][N][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=O] |
C[C@]1(C(=O)N[C@H]2C[C@@H](NC(=O)c3ccc(C#N)[nH]3)C2)C=CCC1 | 974,044,595 | [C][C@][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1][C][Ring1][=C][C][=C][C][C][Ring2][Ring1][=Branch1] |
CC[C@@H]1C[C@@H](N(CC)[C@H]2CCCNC2)CO1 | 688,488,768 | [C][C][C@@H1][C][C@@H1][Branch1][=C][N][Branch1][Ring1][C][C][C@H1][C][C][C][N][C][Ring1][=Branch1][C][O][Ring1][=C] |
C[C@@H]1CCCc2nc(S(=O)(=O)N3Cc4cccc(F)c4C3)cn21 | 577,724,005 | [C][C@@H1][C][C][C][C][=N][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#Branch2][=C][N][Ring2][Ring1][C][Ring2][Ring1][=Branch1] |
N[C@H]1CC[C@H](COCCCCCCO)C1 | 718,169,388 | [N][C@H1][C][C][C@H1][Branch1][#Branch2][C][O][C][C][C][C][C][C][O][C][Ring1][=C] |
O=C(O)CCCNCC1[C@@H]2CCCC[C@@H]12 | 1,930,432,990 | [O][=C][Branch1][C][O][C][C][C][N][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1] |
CCC(CC)NCCOC(=O)N1CCC1 | 1,909,173,580 | [C][C][C][Branch1][Ring1][C][C][N][C][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2] |
Cn1ncc(CNC/C=C\CNC(=O)CCc2nccn2C)n1 | 1,497,640,130 | [C][N][N][=C][C][Branch2][Ring1][=Branch1][C][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][N][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch1] |
Cc1ccn2c(NC(=O)c3ccc(Cn4cccn4)cc3)nnc2c1 | 88,254,579 | [C][C][C][=C][N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][=N][N][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] |
CCOC(=O)c1c(NC(=O)c2c[nH]c3cc4c(cc3c2=O)OCCO4)sc(C)c1C | 1,866,068,085 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][C][O][Ring1][#Branch2][S][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][C] |
O=C(NCCN1CCc2sccc2C1)C(=O)N1CCC(O)(Cc2cccc(F)c2)CC1 | 478,912,318 | [O][=C][Branch1][P][N][C][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C] |
Cc1csc(C)c1NCCOCCN | 1,955,820,212 | [C][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][N] |
CN1C[C@@H]2[C@@H](CC[C@H]2NCC[C@H]2C[C@@H](O)C2)C1 | 1,909,626,135 | [C][N][C][C@@H1][C@@H1][Branch2][Ring1][C][C][C][C@H1][Ring1][Branch1][N][C][C][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][Ring1][S] |
C[C@H]1CC[C@H](CC(=O)NCCNC(=O)CCn2ccnn2)O1 | 1,742,366,992 | [C][C@H1][C][C][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][N][=N][Ring1][Branch1][O][Ring2][Ring1][Branch1] |
Cc1sccc1[C@H](O)[C@H]1[C@H]2CN[C@H]1C2 | 696,268,818 | [C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Branch1][C][O][C@H1][C@H1][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch1] |
C[C@@H]1CCC[C@@]1(CN)CN1CC[C@@]12CCOC2 | 1,915,828,536 | [C][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][Ring1][C][N][C][N][C][C][C@@][Ring1][Ring2][C][C][O][C][Ring1][Branch1] |
CCN1CCCC[C@H](CN)[C@H]1c1cnn(C)c1 | 250,371,691 | [C][C][N][C][C][C][C][C@H1][Branch1][Ring1][C][N][C@H1][Ring1][=Branch2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CCCN(Cc1c(F)cccc1Cl)C(=O)Nc1cccc(NC(=O)c2ccoc2)c1 | 501,151,074 | [C][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][=C] |
CCO[C@H](CC)[C@@H](O)c1ccn2nccc2n1 | 2,253,069,011 | [C][C][O][C@H1][Branch1][Ring1][C][C][C@@H1][Branch1][C][O][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=Branch2] |
CCN(C)[C@H]1CCN(C[C@@H](N)C2(C)CCC2)C1 | 2,024,235,718 | [C][C][N][Branch1][C][C][C@H1][C][C][N][Branch1][#C][C][C@@H1][Branch1][C][N][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N] |
CNC(=O)[C@H](C)N(C)C[C@H]1CCCN1C(=O)c1cncnc1O | 1,422,229,190 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][O] |
C[C@](CN)(CC(=O)N1CC[C@H]2C[C@@H]2C1)C(F)F | 2,009,721,600 | [C][C@][Branch1][Ring1][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C][Branch1][C][F][F] |
CC1(CCN[C@@H](C2CC2)C(F)(F)F)CNC1 | 1,991,972,379 | [C][C][Branch2][Ring1][Ring2][C][C][N][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F][C][N][C][Ring1][#C] |
COCCN(CCCc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 | 499,356,590 | [C][O][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][NH1][Ring1][=C] |
OCc1cc2c(cc1O[C@@H]1CCCO1)OCO2 | 686,745,168 | [O][C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][O][C@@H1][C][C][C][O][Ring1][Branch1][O][C][O][Ring1][=N] |
CCN(C)CCC(=O)N[C@@H](C)C[C@@H](C)Nc1ccc(C#N)cn1 | 1,089,382,400 | [C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
CC1(C(=O)N[C@@H]2CCC2(C)C)CC(N)C1 | 1,934,173,075 | [C][C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][C][Branch1][C][N][C][Ring1][=C] |
CCN(CCNC(=O)C[C@@H]1CC[C@H]2C[C@@H]12)C(=O)c1ccc(F)s1 | 1,455,606,488 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][S][Ring1][=Branch1] |
CCCCSCC(=O)N1C[C@H]2C[C@H](O)[C@H]1C2 | 1,983,540,998 | [C][C][C][C][S][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][C][Ring1][=Branch1] |
Cc1cc(NC(=O)NC2(C(=O)O)CCS(=O)(=O)CC2)ccc1N1CCSCC1 | 797,741,280 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][O][=C][C][=C][Ring2][Ring1][Branch1][N][C][C][S][C][C][Ring1][=Branch1] |
C[C@H](NC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1)c1cnn(C)c1 | 465,955,232 | [C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
Cc1cccc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@H](C)n2ccccc2=O)C3)c1 | 1,793,726,298 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#C] |
Cc1cc(NC(=O)CN2CC[C@H](Oc3cccc(F)c3)C2)n([C@H]2CCS(=O)(=O)C2)n1 | 680,110,316 | [C][C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][=Ring2][Ring1][=N] |
Cc1cc(S(=O)(=O)N2CC[C@@](O)(CO)C2)ccc1CO | 2,157,811,352 | [C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][Branch2][=C][C][=C][Ring1][P][C][O] |
CC(C)[C@@H]1C[C@@H](N)CN1CCN(C)C1CC1 | 1,990,110,429 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch1][C][N][C][N][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][C][Ring1][Ring1] |
CN(C)c1ccc2c(c1)OCCN2C(=O)CCNC(=O)c1[nH]nc2ccccc12 | 173,187,224 | [C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
Cc1ccc(CN2CC[C@H](NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3F)C2=O)cc1 | 791,875,170 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][F][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=N] |
CNCCCN(C)Cc1ncsc1Cl | 711,558,466 | [C][N][C][C][C][N][Branch1][C][C][C][C][N][=C][S][C][=Ring1][Branch1][Cl] |
COC(=O)c1ccc([C@@H]2CCCCN2C(=O)[C@@H]2CC2(F)F)n1C | 1,773,812,559 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][N][Ring2][Ring1][C][C] |
CN[C@H](CC1CCNCC1)C[C@@H]1CCO[C@@H]1C | 1,907,755,177 | [C][N][C@H1][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C] |
CC1(C)CC2(CC2)C[C@](O)(Cc2c(F)cccc2Br)C1 | 2,289,555,293 | [C][C][Branch1][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C@][Branch1][C][O][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][Ring2][Ring1][Ring1] |
OC[C@H](CC(F)(F)F)N[C@@H]1[C@H]2C[C@@H]2[C@H]2C[C@@H]12 | 1,979,452,816 | [O][C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C@@H1][C@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1] |
O=C(Nc1cccc(F)c1F)OCCO | 92,748,941 | [O][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][O][C][C][O] |
CC[C@@H]1C[C@H]1C(=O)N1CCC2(CCN(CCOCC3CC3)CC2)C1 | 1,733,294,250 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][=N][C][Ring1][P] |
CCN(CCNCC#N)C(=O)C[C@H]1COc2ccccc2O1 | 1,754,047,642 | [C][C][N][Branch1][#Branch1][C][C][N][C][C][#N][C][=Branch1][C][=O][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
O=C(NC1CCN(C2CCN(C(=O)C#Cc3ccc(Cl)cc3)CC2)CC1)c1ccnnc1 | 1,834,140,256 | [O][=C][Branch2][Ring2][#Branch2][N][C][C][C][N][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch1][C][=C][C][=N][N][=C][Ring1][=Branch1] |
C[C@@H](C#N)C(=O)N[C@H](C)CNC(=O)c1ccc2nc(O)n(C)c2c1 | 1,386,379,515 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][O] |
CCc1c(N)ncnc1OC[C@@H]1CCCN1C | 2,215,828,883 | [C][C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][O][C][C@@H1][C][C][C][N][Ring1][Branch1][C] |
CCOC(=O)c1cnc(C(=O)NC[C@@H]2CCC[C@@H](C)O2)c(Cl)c1 | 598,212,907 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Branch1][C][C][O][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C] |
O=C1CC[C@@H]2CN(C(=O)C(=O)NCC[C@H]3CCCO3)CC[C@H]2N1 | 1,331,886,849 | [O][=C][C][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1] |
CC(C)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)NCCC[C@H](C)O | 879,808,557 | [C][C][Branch1][C][C][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][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][O] |
COCC1(O)CN(S(=O)(=O)c2c(F)cc(N)cc2F)C1 | 384,053,052 | [C][O][C][C][Branch1][C][O][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][F][C][Ring1][P] |
O=S1(=O)CC(C[C@@H](O)[C@@H]2CCC23CCC3)C1 | 1,979,503,931 | [O][=S][=Branch1][C][=O][C][C][Branch1][P][C][C@@H1][Branch1][C][O][C@@H1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C][Ring1][#C] |
COc1cc(F)ccc1-c1nc(O)cn1C | 2,210,609,496 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=N][C][Branch1][C][O][=C][N][Ring1][=Branch1][C] |
CCCCN(C1COC1)[C@](C)(CN)C1CC1 | 1,991,821,142 | [C][C][C][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C@][Branch1][C][C][Branch1][Ring1][C][N][C][C][C][Ring1][Ring1] |
C=C(C)CCC(=O)NCC[C@H](C)NC(=O)COCCCOC | 1,076,797,176 | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][C][C][O][C] |
CCNCc1c(C)nn(C)c1-c1ccn(C)n1 | 2,020,705,723 | [C][C][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
Brc1ccc(-c2cncnc2N2C[C@H]3CNC[C@@H]3C2)cc1 | 1,647,382,122 | [Br][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] |
O=C1CCCN1Cc1ccc(CN[C@H](CCCc2ccccc2)c2ccc(F)cc2)cc1 | 494,926,435 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch2][Ring1][N][C][N][C@H1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] |
O=C(NCC1(c2cccc(C(F)(F)F)c2)CC1)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1 | 542,545,262 | [O][=C][Branch2][Ring1][=N][N][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][=N][N][C@@H1][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] |
O=C1CC(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)c2ccc(C(F)(F)F)[nH]2)CC3)=NN1 | 1,819,669,069 | [O][=C][C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1][=N][N][Ring2][Ring1][=N] |
C[C@@H]1C[C@H](N)CN([C@H]2CC[C@@H](C)SC2)C1 | 689,482,608 | [C][C@@H1][C][C@H1][Branch1][C][N][C][N][Branch1][N][C@H1][C][C][C@@H1][Branch1][C][C][S][C][Ring1][#Branch1][C][Ring1][=C] |
CC[C@@H](CNC(=O)c1c(C)oc(C)c1C)NCc1cc(C)ncn1 | 1,405,295,350 | [C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1] |
COCCN(Cc1ccc(C#N)cc1)c1nnc(-c2cnccn2)n1Cc1ccc(C)n(C)c1=O | 1,712,443,305 | [C][O][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O] |
C[C@@H]1CCN(C2CC(F)(F)C2)[C@H](C)[C@@H]1N | 1,931,805,313 | [C][C@@H1][C][C][N][Branch1][=N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C@H1][Branch1][C][C][C@@H1][Ring1][=N][N] |
CCC[C@]1(C(=O)OCC)CCCN1CC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 | 444,781,917 | [C][C][C][C@][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
N#Cc1cc(N)n(-c2cccc3[nH]ccc23)n1 | 259,790,215 | [N][#C][C][C][=C][Branch1][C][N][N][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][=Ring1][#C] |