smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCN(C[C@H]1CCCO1)C[C@@](C)(N)C1CC1 | 218,467,950 | [C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][C@@][Branch1][C][C][Branch1][C][N][C][C][C][Ring1][Ring1] |
CC1(C)CN(S(=O)(=O)NC[C@@H](CO)Cc2ccccc2OC(F)(F)F)CCO1 | 538,535,631 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][C][O][Ring2][Ring1][O] |
Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)N[C@@H]3CCN(CC(F)(F)F)C3=O)C2)cc1 | 806,186,755 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][C][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] |
N[C@]1(C(=O)O)CCN(S(=O)(=O)c2cncc(Cl)c2)C1 | 2,131,288,581 | [N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C] |
CCN[C@H]([C@H]1CC1(C)C)[C@@]1(O)CCCOCC1 | 1,945,863,303 | [C][C][N][C@H1][Branch1][#Branch2][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C@@][Branch1][C][O][C][C][C][O][C][C][Ring1][Branch2] |
Cc1nc2ccc(N(C)C(=O)c3cc(-c4ccccc4)no3)cc2s1 | 81,650,822 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2] |
CC1(C)C[C@H](N)CN1[C@@H]1CO[C@H](C2CC2)C1 | 1,925,224,095 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][N][Ring1][#Branch1][C@@H1][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
C[C@H](CF)NC(=O)c1ccc(CN)cc1 | 702,556,589 | [C][C@H1][Branch1][Ring1][C][F][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][Branch2] |
CO[C@@H]1CCN(c2ncccc2C(=N)N)C[C@@H]1C | 2,031,976,904 | [C][O][C@@H1][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][C][C@@H1][Ring1][#C][C] |
CC[C@H](C)CC(=O)N(C)C[C@@H](C)NC(=O)Cc1cccc(OC)c1 | 1,443,800,064 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
O[C@H](CO[C@@H]1[C@@H]2C[C@H]2[C@H]2C[C@H]21)[C@H]1CC1(F)F | 1,904,959,477 | [O][C@H1][Branch1][S][C][O][C@@H1][C@@H1][C][C@H1][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
CN(C[C@H](N)C1CCCCC1)CC(C)(C)CO | 2,214,767,745 | [C][N][Branch1][=C][C][C@H1][Branch1][C][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][O] |
Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H](C(F)(F)F)[C@H]2C)s1 | 625,573,050 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring1][#Branch2][C][S][Ring2][Ring1][Ring2] |
Oc1cn(C[C@@]2(O)CC3CCC2CC3)c(O)n1 | 1,995,904,268 | [O][C][=C][N][Branch1][P][C][C@@][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][Branch1][C][O][=N][Ring1][S] |
N[C@@H]1CC[C@H](CCCN2[C@H]3CC[C@H]2COC3)C1 | 1,911,279,413 | [N][C@@H1][C][C][C@H1][Branch1][S][C][C][C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][S] |
CCn1nnc(Br)c1CN[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2NC(=O)OC(C)(C)C | 2,269,463,057 | [C][C][N][N][=N][C][Branch1][C][Br][=C][Ring1][=Branch1][C][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CC[C@H](N2CCOC3(CCC3)C2)CN1 | 1,938,564,594 | [C][C@@H1][C][C][C@H1][Branch1][S][N][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C][N][Ring1][#C] |
CN(CCCNCC1(N)CC1)C1CCCCC1 | 1,949,759,407 | [C][N][Branch1][=C][C][C][C][N][C][C][Branch1][C][N][C][C][Ring1][Ring2][C][C][C][C][C][C][Ring1][=Branch1] |
Cn1nncc1[C@@H](N)c1ccccc1Cl | 128,382,661 | [C][N][N][=N][C][=C][Ring1][Branch1][C@@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
c1ccc(-n2ncnc2CN[C@@H]2CCCC[C@H]2[C@@H]2CCOC2)cc1 | 373,924,023 | [C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][N][=C][Ring1][Branch1][C][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] |
O=C1COCc2[nH]c(-c3ccncc3)nc21 | 76,644,844 | [O][=C][C][O][C][C][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][Ring1][#C] |
CC1(C)CNC(=O)CN1CC1C[C@H]2CC[C@@H]2C1 | 2,015,190,699 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][Ring1][Branch2][C][C][C][C@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1] |
C[C@@H]1C[C@@H](N[C@@]2(C(=O)O)CCN(C(=O)OC(C)(C)C)C2(C)C)CN1C(=O)OC(C)(C)C | 2,306,501,158 | [C][C@@H1][C][C@@H1][Branch2][Ring2][Ring1][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][Branch1][C][C][C][C][N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCCOCC(=O)N(C)C[C@H](O)CNc1cc(C#N)nc(CC)n1 | 1,124,141,622 | [C][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][=C][C][Branch1][Ring1][C][#N][=N][C][Branch1][Ring1][C][C][=N][Ring1][#Branch2] |
CCCN[C@@H]1C[C@@H]2COC[C@H]2[C@@H]1N1CC=CC1 | 1,997,885,433 | [C][C][C][N][C@@H1][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][C@@H1][Ring1][Branch2][N][C][C][=C][C][Ring1][Branch1] |
O=C(c1ccc2c(c1)OCO2)N1CC2(CC(CBr)C2)C1 | 2,186,511,127 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][Branch1][#Branch2][C][C][Branch1][Ring1][C][Br][C][Ring1][=Branch1][C][Ring1][=Branch2] |
C[C@H]1CN(c2ccncc2CO)C[C@H](C)N1C | 128,067,341 | [C][C@H1][C][N][Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][O][C][C@H1][Branch1][C][C][N][Ring1][#C][C] |
O=C(NCC1CN(CC#Cc2ccccc2)C1)C1CCOCC1 | 1,031,513,714 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][C][O][C][C][Ring1][=Branch1] |
CC[C@@H](C)CC(=O)NC[C@@H](CC)NC(=O)c1cc(C)n(C(C)C)n1 | 1,416,204,865 | [C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][=Branch2] |
CS(=O)(=O)NCCn1c(C(=O)Nc2ccccn2)nnc1N1CCC2(CCCC2)C1 | 1,302,498,585 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][=C][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2] |
NC1CC2(CCCCN2[C@@H]2CCCC[C@H]2O)C1 | 1,947,626,388 | [N][C][C][C][Branch1][P][C][C][C][C][N][Ring1][=Branch1][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][Ring1][S] |
Cc1cc(NC(=O)N2CCC[C@@H]([C@@H](C)O)C2)nn1CCC#N | 540,816,756 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Ring1][=Branch2][=N][N][Ring1][P][C][C][C][#N] |
CN1CC[C@H](OC[C@@H]2Cc3ccccc3CN2)C1 | 2,077,324,085 | [C][N][C][C][C@H1][Branch1][P][O][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][Ring1][P] |
Brc1ccn2cc(CN3CC[C@@H]4COC[C@H]4C3)nc2c1 | 668,705,742 | [Br][C][C][=C][N][C][=C][Branch1][#C][C][N][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][N][=C][Ring1][#C][C][=Ring2][Ring1][Ring1] |
C[C@@H]1CCC[C@]2(C(=N)NC(=O)N2C)[C@@H]1C | 87,009,002 | [C][C@@H1][C][C][C][C@][Branch1][=C][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C@@H1][Ring1][=N][C] |
CCCCC[C@H](NC)[C@@H](O)[C@H](C)COC | 1,929,469,249 | [C][C][C][C][C][C@H1][Branch1][Ring1][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][O][C] |
COC[C@H](C)CN(C)[C@]1(C(=O)O)CC[C@@H]2C[C@@H]21 | 2,304,842,436 | [C][O][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch2] |
COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(Cl)nc(Cl)cc5[nH]4)[nH]c23)cc1 | 586,953,638 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][C][Cl][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][NH1][Ring1][O][NH1][C][Ring2][Ring1][Ring2][=Ring1][S][C][=C][Ring2][Ring1][=C] |
Cn1nc(C(F)(F)F)nc1N1CCCC[C@@H]1CBr | 2,218,155,429 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][=Branch2][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][Br] |
CC1(C)C(CNC(=O)NCc2cccnc2-n2ccnc2)C1(C)C | 279,760,667 | [C][C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][Ring2][Ring1][Branch1][Branch1][C][C][C] |
C[C@H]1CCN(CC[C@@H]2CCCN2C)CCN1 | 692,578,980 | [C][C@H1][C][C][N][Branch1][O][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][N][Ring1][#C] |
CC(C)(C)N1CCN(C[C@@H]2CCC[C@H]2N)CC1 | 53,878,028 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][N][Branch1][#Branch2][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][C][Ring1][=N] |
CC(C)c1cc(-c2nc(-c3ccc(Cn4cccn4)cc3)no2)c2cnn(C(C)C)c2n1 | 547,029,356 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][=N][O][Ring1][P][=C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][=N] |
CN(Cc1ccc(O)cc1)C(C)(C)C(=O)O | 83,408,873 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O] |
Cc1nc(CNC2CC2)cnc1O[C@@H]1CCOC1 | 2,066,184,689 | [C][C][=N][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][=C][N][=C][Ring1][O][O][C@@H1][C][C][O][C][Ring1][Branch1] |
CC(C)Cn1ccc([C@H]2C[C@@H](O)CCO2)n1 | 1,952,132,547 | [C][C][Branch1][C][C][C][N][C][=C][C][Branch1][N][C@H1][C][C@@H1][Branch1][C][O][C][C][O][Ring1][#Branch1][=N][Ring1][N] |
Cc1cn(C)nc1[C@@H](O)C(=O)CC[C@H]1C[C@H]1C | 2,298,137,513 | [C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][C@H1][C][C@H1][Ring1][Ring1][C] |
CN(CCNCC[C@H]1CCCCO1)C(=O)c1ccc(C2CC2)cn1 | 1,731,978,504 | [C][N][Branch1][=C][C][C][N][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring1][=Branch2] |
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(C)C)Nc3ccccc32)C1 | 479,953,004 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][Ring2][Ring1][Branch1] |
Cc1cccc(CC(=O)N2C[C@@H](c3ccccc3)[C@@](F)(CO)C2)c1 | 560,327,517 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][F][Branch1][Ring1][C][O][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] |
N=C(N)c1nc(CN2C[C@H]3C[C@H]2[C@H]2C[C@H]32)cs1 | 2,249,824,120 | [N][=C][Branch1][C][N][C][=N][C][Branch1][S][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][=C][S][Ring1][=C] |
C[C@H]1CO[C@H](C)CN1CCNC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl | 1,146,881,952 | [C][C@H1][C][O][C@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] |
COc1cc2ncn(CC(=O)NCCC(=O)Nc3cccc(C(C)=O)c3)c(=O)c2cc1OC | 20,762,137 | [C][O][C][=C][C][N][=C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C] |
Cn1nc(C2CC2)cc1[C@H](O)[C@H]1CCC[C@H](N)C1 | 2,058,076,371 | [C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C][C][C@H1][Branch1][C][N][C][Ring1][#Branch1] |
C[C@@H](C[C@H](C)C(F)F)NC(=O)C(C)(C)CN | 1,875,955,987 | [C][C@@H1][Branch1][O][C][C@H1][Branch1][C][C][C][Branch1][C][F][F][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N] |
COCC(=O)O[C@H]1CCCN(C(=O)Cc2cncnc2)C1=O | 1,854,150,291 | [C][O][C][C][=Branch1][C][=O][O][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][#C][=O] |
CCc1cnn(C)c1[C@@H](NC)c1nccs1 | 1,938,036,995 | [C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@@H1][Branch1][Ring1][N][C][C][=N][C][=C][S][Ring1][Branch1] |
Cc1nc(C2CC2)oc1C(=O)NCCNC(=O)[C@H]1CCCC2(CC2)C1 | 1,720,097,659 | [C][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2] |
N[C@@H](c1cn(C(F)F)cn1)[C@H]1C[C@H]2CC[C@H]1O2 | 2,248,758,152 | [N][C@@H1][Branch1][#C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=N][Ring1][Branch2][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1)C2=O | 8,705,506 | [C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=N][=O] |
CCCn1ncc(C(=O)NCCCN(C)C(=O)/C=C\C(C)(C)C)c1C | 1,720,544,023 | [C][C][C][N][N][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][C] |
C#CCN1C[C@@]2(C)CN(C(=O)[C@@H]3C[C@H]4C=C[C@H]3O4)C[C@@]2(C)C1 | 982,319,587 | [C][#C][C][N][C][C@@][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C@H1][C][=C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][C][C@@][Ring1][#C][Branch1][C][C][C][Ring2][Ring1][Ring1] |
COc1ncccc1C(=O)N(C)CCNC(=O)[C@@H](C)[C@@H](C)C(C)(C)C | 1,449,004,607 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
O=C(C[C@@H]1NC(=O)N(c2cc(F)c(F)c(F)c2)C1=O)Nc1cccc(Br)c1 | 1,873,966,261 | [O][=C][Branch2][Ring1][P][C][C@@H1][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring1][#C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
COC(=O)N1CCC[C@@H]2CC[C@@H](O)C[C@@H]21 | 1,957,715,866 | [C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][Ring1][O] |
N#Cc1cc(C(=O)NC[C@H]2CCCCCN2Cc2nc(O)n[nH]2)c[nH]1 | 968,816,303 | [N][#C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C][N][Ring1][#Branch1][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][=C][NH1][Ring2][Ring1][#Branch1] |
C[C@H](C[C@H](O)C1(CNC(=O)OC(C)(C)C)CC=CC1)CC(C)(C)C | 1,998,205,213 | [C][C@H1][Branch2][Ring1][=C][C][C@H1][Branch1][C][O][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][C] |
Cc1c(C(=O)NCCCCCCN(C)C(=O)C2CC(C)C2)cnn1C | 1,290,376,834 | [C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][Ring1][Branch1][C][=N][N][Ring2][Ring1][#Branch1][C] |
Cc1cc(Br)sc1CNC[C@@H]1CCCC(F)(F)C1 | 1,972,138,685 | [C][C][C][=C][Branch1][C][Br][S][C][=Ring1][=Branch1][C][N][C][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2] |
CC(C)CC[C@@H](OCC(=O)O)c1nncn1C | 2,252,075,917 | [C][C][Branch1][C][C][C][C][C@@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=N][N][=C][N][Ring1][Branch1][C] |
CN[C@H](C(=O)OC)[C@@H](C)n1ccnc1S(=O)(=O)N(C)C | 2,179,128,441 | [C][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] |
C[C@@H]1CN(C[C@]23CCNC[C@@H]2C3)C[C@@H](C)S1 | 1,977,117,842 | [C][C@@H1][C][N][Branch1][=N][C][C@][C][C][N][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][C@@H1][Branch1][C][C][S][Ring1][#C] |
Cn1cnc2c(N3CCSC[C@@H]3CCBr)nccc21 | 689,341,517 | [C][N][C][=N][C][=C][Branch1][N][N][C][C][S][C][C@@H1][Ring1][=Branch1][C][C][Br][N][=C][C][=C][Ring1][#C][Ring2][Ring1][C] |
Cn1cnc2c(NC[C@H]3C[C@@H]3CO)nccc21 | 2,005,968,514 | [C][N][C][=N][C][=C][Branch1][#Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][O][N][=C][C][=C][Ring1][=N][Ring1][S] |
Cc1nccc(NCC2(N)CCCC2)n1 | 656,610,744 | [C][C][=N][C][=C][C][Branch1][=N][N][C][C][Branch1][C][N][C][C][C][C][Ring1][=Branch1][=N][Ring1][=C] |
C[C@@H]1C[C@@H](CN2CC[C@H]2CC2CC2)CN1 | 1,934,978,556 | [C][C@@H1][C][C@@H1][Branch1][=C][C][N][C][C][C@H1][Ring1][Ring2][C][C][C][C][Ring1][Ring1][C][N][Ring1][=C] |
CC[C@@H]1CCCC[C@H]1NC(=O)c1ccnc(N)n1 | 723,334,551 | [C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1] |
CCN[C@H](C)c1ncc(-c2cscc2OCc2ccccc2)o1 | 1,939,524,288 | [C][C][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][C][C][=C][S][C][=C][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C] |
COCc1ocnc1CN[C@@H]1COCC[C@H]1C | 1,999,834,314 | [C][O][C][C][O][C][=N][C][=Ring1][Branch1][C][N][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][C] |
CNC(=O)[C@@H](C)N[C@@H](CNC(=O)c1ccc(C(N)=O)o1)C(C)C | 1,419,896,269 | [C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2][C][Branch1][C][C][C] |
CCOCCO[C@H](C)C(=O)Oc1ccc(F)cc1Br | 79,792,032 | [C][C][O][C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] |
Cc1ccc(C#N)c(N(C)[C@H](C)CNC(=O)c2ccnnc2C)n1 | 1,113,968,148 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] |
COC(=O)c1ccc(CC(=O)N2C[C@@H](C)OC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1 | 1,652,852,933 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N] |
CCC[C@H](NCC1(C)CCOCC1)C(N)=O | 1,987,122,970 | [C][C][C][C@H1][Branch1][=C][N][C][C][Branch1][C][C][C][C][O][C][C][Ring1][#Branch1][C][Branch1][C][N][=O] |
O[C@@H]1C[C@H]2C[C@H]1CN2CC12CCC(CC1)O2 | 1,989,389,578 | [O][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][Ring1][#Branch1] |
C[C@H]1CNC[C@@H](C)CN1C[C@]1(F)CCOC1 | 2,212,182,760 | [C][C@H1][C][N][C][C@@H1][Branch1][C][C][C][N][Ring1][Branch2][C][C@][Branch1][C][F][C][C][O][C][Ring1][=Branch1] |
C[C@@H]1C[C@H](N2CC[C@H](N)C(F)(F)C2)CCO1 | 1,938,488,997 | [C][C@@H1][C][C@H1][Branch2][Ring1][C][N][C][C][C@H1][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch2][C][C][O][Ring1][#C] |
COc1cc(C(=O)[C@](C)(O)C(C)C)c(F)cn1 | 1,943,172,829 | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][=C][Branch1][C][F][C][=N][Ring1][#C] |
CN[C@@H](CCN(C)[C@H](C)C(C)(C)C)C(=O)OC | 62,456,731 | [C][N][C@@H1][Branch2][Ring1][Ring1][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C] |
C[C@H](CCCNc1cnc(C#N)cn1)NC(=O)CCCCNC(N)=O | 1,115,024,257 | [C][C@H1][Branch1][P][C][C][C][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][C][Branch1][C][N][=O] |
Cc1cc(Br)ccc1[C@H](CN)N1CC[C@H]2COCC[C@@H]21 | 2,145,012,604 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring1][C][N][N][C][C][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2] |
Cc1nc2c(c(C(F)(F)F)n1)C[C@H](C(=O)N(C)CC1CC1)CC2 | 124,989,596 | [C][C][=N][C][=C][Branch1][#C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring2] |
CC[C@@H](C(=O)N(C)C1CC(NCc2ccc3cc[nH]c3c2)C1)N(C)C | 1,380,171,013 | [C][C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][S][N][C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][#C][N][Branch1][C][C][C] |
O=C(NCCc1nc2ccccc2n1CC(=O)N1CCCc2ccccc21)c1cccnc1 | 40,181,383 | [O][=C][Branch2][Ring2][Ring2][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(C)C(=CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 | 2,323,422,806 | [C][C][Branch1][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
COC(=O)c1c(Br)ccc(NS(=O)(=O)c2ccc(F)c(OC)c2)c1C | 486,111,851 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C] |
C=CCN1CCCC[C@@H]1CNC(=O)[C@H]1CCc2nnc(C)n2C1 | 1,024,810,530 | [C][=C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2] |
Cc1cc(NC(=O)Cn2nnc(N)n2)cc(S(C)(=O)=O)c1 | 1,364,557,984 | [C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][C][N][=N][Ring1][=Branch1][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2] |
C[C@H](C(=O)NC(C)(C)C)N(C)C(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1 | 486,780,828 | [C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] |
Cc1cc(C)nc(NC(=O)c2cc(O)nn2C)c1 | 1,913,092,084 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][N][Ring1][=Branch1][C][=C][Ring1][P] |