smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN[C@H](c1ccccc1Br)[C@@](C)(O)[C@@H]1C[C@@H]2CCO[C@@H]21 | 2,358,132,457 | [C][N][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C@@][Branch1][C][C][Branch1][C][O][C@@H1][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
CN1CCN(CC(=O)N2CCCC[C@H]2C2CCN(C(=O)CN3CCCCC3)CC2)CC1 | 1,828,441,789 | [C][N][C][C][N][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][=C] |
C=C(C)[C@@H](CC(=O)N[C@@H]1CN(c2ccc(C#N)nc2)C[C@H]1O)OCC | 1,090,492,960 | [C][=C][Branch1][C][C][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C][C@H1][Ring1][=N][O][O][C][C] |
NC[C@@H]1CCCN(C/C=C/Br)CC1 | 1,954,009,021 | [N][C][C@@H1][C][C][C][N][Branch1][Branch1][C][/C][=C][/Br][C][C][Ring1][O] |
C[C@@H]1OCC[C@@H]1N(C)CC[C@H]1CSCCN1 | 252,747,303 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C][C][C@H1][C][S][C][C][N][Ring1][=Branch1] |
CC(=O)Nc1cc(C(=O)NN(C)C[C@H](C)O)ccc1C | 910,170,932 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][N][Branch1][C][C][C][C@H1][Branch1][C][C][O][=C][C][=C][Ring1][#C][C] |
c1ccc(CCNC[C@@H]2CCCO2)nc1 | 20,049,561 | [C][=C][C][=C][Branch1][N][C][C][N][C][C@@H1][C][C][C][O][Ring1][Branch1][N][=C][Ring1][#C] |
CO[C@H]1CC(NS(=O)(=O)c2cnc(O)nc2)C[C@@H]1OC | 2,174,081,835 | [C][O][C@H1][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][C][C@@H1][Ring1][S][O][C] |
Cc1ccnc(N[C@@H](CO)CC(C)(F)F)c1N | 2,003,583,678 | [C][C][=C][C][=N][C][Branch1][S][N][C@@H1][Branch1][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][F][F][=C][Ring1][#C][N] |
CCc1cc(Br)ccc1NNC(=O)[C@H]1COCCN1C1CCCC1 | 793,814,233 | [C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
CCNc1cc(N2CC[C@@H](O)[C@H]2CC)ncn1 | 2,251,003,146 | [C][C][N][C][=C][C][Branch1][=N][N][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch1][C][C][=N][C][=N][Ring1][=C] |
CCCCCc1nc(OC(C)C)[nH]c(=NC)n1 | 2,023,915,273 | [C][C][C][C][C][C][N][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][NH1][C][=Branch1][Ring1][=N][C][N][=Ring1][N] |
CC(C)[C@@H]1C[C@@H](CNC(=O)c2cccnc2OCC(F)F)CCO1 | 452,845,014 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][C][O][Ring2][Ring1][Branch1] |
COc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)c4coc(C)n4)C3)C2)cc1F | 1,840,526,405 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][=Branch2][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][F] |
C=CCCCCNC(=O)C(=O)N[C@@H]1CCCC[C@H]1n1cccn1 | 359,190,933 | [C][=C][C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] |
NS(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 | 9,544,593 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][O] |
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC2(CCCN2C(=O)c2cc(C)cnc2Cl)C1 | 1,842,561,278 | [C][C][=Branch1][C][=O][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][C] |
CCOc1cc2c(cc1/C=C/C(=O)NC[C@]1(O)CCN(Cc3ccccc3)C1)O[C@@H](C)C2 | 743,764,774 | [C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][O] |
CCC[C@@H]1C[C@H](N2CC[C@H]2CC(=O)O)CO1 | 1,986,844,135 | [C][C][C][C@@H1][C][C@H1][Branch1][=N][N][C][C][C@H1][Ring1][Ring2][C][C][=Branch1][C][=O][O][C][O][Ring1][=N] |
CN(C)C(=O)CC(=O)N1CC[C@H]1CNC(=O)Cc1cc[nH]n1 | 1,358,596,980 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=C][NH1][N][=Ring1][Branch1] |
Cc1nc([C@@](C)(OCCN)C(F)F)ccc1F | 2,252,179,830 | [C][C][=N][C][Branch1][S][C@@][Branch1][C][C][Branch1][Branch1][O][C][C][N][C][Branch1][C][F][F][=C][C][=C][Ring1][#C][F] |
COc1ccccc1Cc1nnc(N2CC[C@@]3(CCCOC3)C2)n1CCN(C)C(C)C | 1,518,469,681 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch1][P][N][C][C][C@@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][#Branch2][N][Ring1][#C][C][C][N][Branch1][C][C][C][Branch1][C][C][C] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1Cc3ccccc3CN1)C2)c1ccn(C(F)F)n1 | 1,798,162,161 | [O][=C][Branch2][Ring2][Branch1][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][Ring2][Ring1][Ring2][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2] |
CS(=O)(=O)NC[C@H]1CCC[C@H]1NC(=O)CSCC(N)=O | 337,748,069 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][C][Branch1][C][N][=O] |
CN(c1ccccc1)c1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)cs1 | 626,054,835 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][S] |
COc1cc(N)cc(OC2CC(CCN)C2)c1 | 2,021,651,530 | [C][O][C][=C][C][Branch1][C][N][=C][C][Branch1][=N][O][C][C][C][Branch1][Ring2][C][C][N][C][Ring1][#Branch1][=C][Ring1][#C] |
CCc1c(C(=O)OCc2nnnn2C(C)(C)C)cnn1C(CC)CC | 791,581,983 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][Ring2][Ring1][C][C][Branch1][Ring1][C][C][C][C] |
COc1cc(Br)c(CNC(=O)Nc2ncn(CC(=O)N(C)C)n2)cc1OC | 475,841,628 | [C][O][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C] |
Cc1cc(C(=O)NNC(=O)c2cccc(C#N)c2)n(C)n1 | 103,401,084 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] |
Cc1c(C(=O)NC[C@H](CO)NC(=O)CCC2CCC2)nnn1C | 1,510,897,894 | [C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Ring2][N][=N][N][Ring2][Ring1][Branch1][C] |
CC(C)(C)CCN1CC[C@](C)(O)[C@@](C)(O)C1 | 1,990,425,252 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][C][C@][Branch1][C][C][Branch1][C][O][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][#Branch2] |
O[C@@H](c1cccc(F)c1)c1cnn2ccncc12 | 231,956,971 | [O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=N][N][C][=C][N][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CC[C@](C)(N[C@H]2CCC[C@@H](C(C)(C)C)C2)C1 | 2,306,704,779 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch2][Ring1][Ring2][N][C@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring1][P] |
COc1ccc(OC)c(CNC(=O)[C@@]2(F)CCN(C(C)(C)C)C2)c1 | 289,750,058 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] |
CC1(O[C@@]2(C(=O)O)CCOC[C@H]2F)CCCC1 | 2,013,752,792 | [C][C][Branch2][Ring1][C][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][O][C][C@H1][Ring1][=Branch2][F][C][C][C][C][Ring1][S] |
CC(C)C[C@@H](C(=O)N1CCO[C@@H]2CN(CC#N)C[C@@H]21)n1ccnc1 | 1,218,146,780 | [C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][N][Branch1][Ring2][C][C][#N][C][C@@H1][Ring1][Branch2][Ring1][N][N][C][=C][N][=C][Ring1][Branch1] |
C=CCn1c(-c2noc(C)n2)nnc1N(C)CC(=O)N1CCCC1 | 1,340,628,315 | [C][=C][C][N][C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] |
CCC(C)(C)[C@H](O)C(=O)c1cn(C)cn1 | 1,929,195,343 | [C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1] |
O=C1N[C@@]2(CNCc3cccc(O)c3)CC[C@H]1C2 | 1,966,006,226 | [O][=C][N][C@@][Branch1][#C][C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][C@H1][Ring1][S][C][Ring1][#C] |
CCc1ccc(S(=O)(=O)NC2(CC(=O)OC)CCCCC2)s1 | 530,856,954 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][O][S][Ring2][Ring1][Ring2] |
Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)N[C@H](C)c1ccc(Br)cn1 | 477,770,066 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |
CC[C@@H]1C[C@H]1C[C@@H](NC)[C@H](O)c1c(Br)nn(C)c1C | 2,331,734,913 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C@@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][O][C][C][Branch1][C][Br][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] |
Cc1nc(Cc2noc([C@@H]3C=CCN3)n2)cs1 | 1,968,457,764 | [C][C][=N][C][Branch2][Ring1][C][C][C][=N][O][C][Branch1][Branch2][C@@H1][C][=C][C][N][Ring1][Branch1][=N][Ring1][#Branch2][=C][S][Ring1][S] |
C#CCNC(=O)CC(=O)N1CCC[C@@H](NCc2nnc(C)s2)C1 | 1,207,870,476 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=N][N][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][=C] |
CC(C)(C)OC(=O)[C@]1(C(=O)N[C@H]2CCn3cncc32)C[C@H]2CC[C@H]1C2 | 857,974,690 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=N][C][=C][Ring1][Branch1][Ring1][Branch2][C][C@H1][C][C][C@H1][Ring1][P][C][Ring1][Branch1] |
CC1(C)C[C@H]1C(=O)N1CCC(N(CCO)Cc2ccc(F)cc2)CC1 | 1,397,278,671 | [C][C][Branch1][C][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
NC[C@@H](CCN[C@H]1CC2C[C@@H]3C1[C@@H]3C2)C1CC1 | 2,246,403,518 | [N][C][C@@H1][Branch2][Ring1][C][C][C][N][C@H1][C][C][C][C@@H1][C][Ring1][=Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
Cc1cccc(NNC(=O)NCCc2ccc(F)cc2C)n1 | 875,362,916 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] |
COc1cncnc1O[C@H]1CC[C@H]2CC[C@H]1N2 | 2,216,251,027 | [C][O][C][=C][N][=C][N][=C][Ring1][=Branch1][O][C@H1][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][N][Ring1][Branch1] |
CC1(C(=O)NCc2cncc(N)c2)CCCC1 | 2,023,382,879 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][C][C][Ring1][S] |
CC(C)(F)C(=O)N(CCCNC(=O)CCC(F)(F)F)C1CC1 | 1,493,055,472 | [C][C][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1] |
CCCS(=O)(=O)c1ccc(S(=O)(=O)Oc2ccc(O[C@@H](C)C(N)=O)cc2)cc1 | 808,297,573 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][O][O][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][C][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] |
CSCCCC(=O)N1CC[C@H](C)[C@H](CO)C1 | 598,783,770 | [C][S][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2] |
CN=c1ccc(OC)c(O[C@@H]2[C@H]3C[C@@H]3[C@H]3C[C@@H]23)[nH]1 | 2,086,998,550 | [C][N][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#C][O][C@@H1][C@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][NH1][Ring1][S] |
C[C@@H]1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[C@@H]1n1ccnc1 | 469,389,524 | [C][C@@H1][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][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][C@@H1][Ring2][Ring1][=Branch2][N][C][=C][N][=C][Ring1][Branch1] |
CC1(CCC(=O)O)CN(C(=O)C2(COCc3ccccc3)CN(C(=O)OC(C)(C)C)C2)C1 | 2,256,697,188 | [C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#C] |
CCc1cc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cnc(OC)c(C)c4)[C@H]3C2)nn1C | 1,786,269,841 | [C][C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=N][N][Ring2][Ring1][=N][C] |
COC1([C@@H]2[C@@H](N)CCC(=O)N2C(C)C)CCC1 | 1,946,203,437 | [C][O][C][Branch2][Ring1][Ring2][C@@H1][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Branch1][C][C][C][C][C][C][Ring1][#C] |
CN[C@H](CN1C[C@@H](C)N(C)C[C@H]1C)C1CC1 | 2,212,070,412 | [C][N][C@H1][Branch1][P][C][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C@H1][Ring1][Branch2][C][C][C][C][Ring1][Ring1] |
Cc1ccc(-n2nnc(CC(=O)N[C@H](c3ccc(F)cc3F)c3nccn3C)c2C)cc1 | 1,134,671,171 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][N][=N][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2][C][C][=C][Ring2][Ring1][#C] |
COc1cc(F)c([C@@H](N)c2c(Br)ncn2C)c(F)c1 | 2,337,185,885 | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][S][C@@H1][Branch1][C][N][C][=C][Branch1][C][Br][N][=C][N][Ring1][=Branch1][C][C][Branch1][C][F][=C][Ring1][P] |
CC(C)c1ncc(C(=O)NCCNC(=O)[C@@]23CCCC[C@H]2C3)s1 | 1,758,068,962 | [C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][S][Ring2][Ring1][Ring2] |
COC(=O)[C@@H]1CCN(c2nnc(-c3cc(OC)cc(OC)c3)n2C[C@@]2(OC)CCOC2)C1 | 1,503,859,402 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][P][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][Ring1][#C][C][C@@][Branch1][Ring1][O][C][C][C][O][C][Ring1][#Branch1][C][Ring2][Ring1][N] |
Cc1noc(C)c1CN1C[C@H]2[C@H](CNC(=O)C=C3CCCCC3)[C@H]2C1 | 1,717,591,325 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C@H1][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][C][C][C][C][Ring1][=Branch1][C@H1][Ring1][=C][C][Ring1][P] |
COC(=O)[C@@H]1CN(C(=O)[C@@H](Sc2cc(F)ccc2F)c2ccccc2)C[C@@H]1C(=O)OC | 1,586,368,732 | [C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][=C][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C] |
NC(=O)C(=O)NC[C@H](O)CNCc1ccn(C2CCCC2)n1 | 1,568,577,739 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2] |
C[C@@H](O)C1(Nc2ncnc(O)c2Cl)CC1 | 1,913,487,744 | [C][C@@H1][Branch1][C][O][C][Branch1][=C][N][C][=N][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][Cl][C][C][Ring1][N] |
Cc1cn(Cc2ccc(NN)nc2)c(C)n1 | 715,081,737 | [C][C][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][N][N][N][=C][Ring1][Branch2][C][Branch1][C][C][=N][Ring1][#C] |
C[C@H]1C[C@H]1C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1=O | 1,854,511,095 | [C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C][=O] |
C[C@@H](NC(=O)[C@@H]1CCCC12CNC2)c1ncco1 | 2,317,279,092 | [C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][C][N][C][Ring1][Ring2][C][=N][C][=C][O][Ring1][Branch1] |
COCC1(N(C)CCNCC(C)(C)C)CC1 | 707,008,101 | [C][O][C][C][Branch1][P][N][Branch1][C][C][C][C][N][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CCN(C(=O)COC(=O)CSc1ccc(C#N)cc1)c1c(O)nc(=O)n(Cc2ccccc2)c1N | 728,677,854 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][N] |
CCCC1(CNC(=O)[C@@H]2C[C@]23C[C@H]3N)CC1 | 2,243,558,934 | [C][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][C][C@H1][Ring1][Ring1][N][C][C][Ring1][=N] |
CC[C@](C)(CN[C@@H]1C[C@H](C)N(C)C1)[C@@H](C)O | 131,434,894 | [C][C][C@][Branch1][C][C][Branch1][S][C][N][C@@H1][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C@@H1][Branch1][C][C][O] |
CCC[C@@H](CC)C(=O)N[C@@H]1CN(C(=O)CCc2ccon2)CC1(C)C | 1,370,182,943 | [C][C][C][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][=C][Branch1][C][C][C] |
CCc1ocnc1C(=O)OC[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C | 492,348,954 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCCC1(NC(=O)[C@H]2C[C@H](CN)C2)CCC1 | 2,211,950,455 | [C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][Ring1][C][N][C][Ring1][=Branch1][C][C][C][Ring1][=N] |
CC(=O)N[C@@H](C)C(=O)NC[C@@H](O)CNCCC1CCOCC1 | 1,320,186,428 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C][O][C][C][Ring1][=Branch1] |
CC(C)NC(=O)Nc1ccc(Cn2c(CC3CC3)nnc2N2C[C@H](C)O[C@@H](C)C2)cc1 | 1,303,459,607 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][=Branch2][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2] |
CCCC(=O)Nc1ccc(Cn2c([C@H]3CCCO3)nnc2N2CC[C@H](COC)C2)cc1 | 1,514,220,936 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C@H1][Branch1][Ring2][C][O][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch2] |
N=C(N)SCC(=O)N1CCCC[C@@H]1C1CCN(C(=O)Cn2nnc3ccccc32)CC1 | 1,826,782,588 | [N][=C][Branch1][C][N][S][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][C] |
O=S1(=O)CCCC[C@H]1CNC1CC(CF)C1 | 1,972,107,891 | [O][=S][=Branch1][C][=O][C][C][C][C][C@H1][Ring1][#Branch1][C][N][C][C][C][Branch1][Ring1][C][F][C][Ring1][=Branch1] |
CCN(CCCNC(=O)[C@H]1CCC(=O)N1C)c1cnc(C#N)cn1 | 1,095,956,125 | [C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
C=COc1ccc(NC(=O)C(=O)N2CCO[C@@H](C(C)(C)C)CC2)cc1 | 1,338,129,190 | [C][=C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] |
CC[C@@H]1C[C@](N=[S@@](C)(=O)CC)(C(=O)O)CO1 | 1,904,014,463 | [C][C][C@@H1][C][C@][Branch1][O][N][=S@@][Branch1][C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][O][Ring1][=C] |
COC[C@H]1CCN(c2nn(C(C)C)cc2N)C1 | 2,216,812,841 | [C][O][C][C@H1][C][C][N][Branch1][S][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][N][C][Ring1][=C] |
O=C(c1cn2ncccc2n1)N1CC[C@H](CNC(=O)[C@H]2CC[C@H](O)CC2)[C@@H]1c1cccnc1 | 1,813,187,951 | [O][=C][Branch1][=C][C][=C][N][N][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][C@@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1ccc(C(=O)NCC2(NC(=O)C3(c4ccccc4)CC3)CC2)cn1 | 1,432,137,937 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][Ring1][#C][C][=N][Ring2][Ring1][=Branch2] |
CC(C)C[C@H](C)CN[C@H](CO)CNC(=O)c1cccc(Cl)c1 | 1,369,372,453 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
C[C@H](CCNC(=O)C1(F)CCOCC1)NCCCC1CCCC1 | 1,713,409,287 | [C][C@H1][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][C][C][O][C][C][Ring1][#Branch1][N][C][C][C][C][C][C][C][C][Ring1][Branch1] |
CC[S@@](N)(=O)=Nc1ccc(C(=O)O)c(C)c1 | 404,854,451 | [C][C][S@@][Branch1][C][N][=Branch1][C][=O][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][#Branch2] |
CN(CCNCC=C(Cl)Cl)C(=O)c1cn(C)nc1C(C)(C)C | 1,567,577,436 | [C][N][Branch1][O][C][C][N][C][C][=C][Branch1][C][Cl][Cl][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCN(C)CCNCc1csnc1OC | 712,871,015 | [C][C][N][Branch1][C][C][C][C][N][C][C][=C][S][N][=C][Ring1][Branch1][O][C] |
CC(C)(C)c1ccc(N2CCN(C(=O)c3ccccc3F)CC2)nn1 | 1,889,320,795 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][N][=N][Ring2][Ring1][Branch1] |
CN(C)S(=O)(=O)c1cc(C(=O)N2CCc3ncnc(O)c3C2)ccc1Br | 750,628,920 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][Br] |
CNC1CCN(C2([C@@H]3CCCO3)CCC2)CC1 | 1,945,276,937 | [C][N][C][C][C][N][Branch1][S][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][=Branch2][C][C][Ring1][#C] |
O=C(c1cccc(Cl)n1)N1CC(Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)C1 | 1,869,900,616 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][N][C][C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P][C][Ring2][Ring1][=Branch1] |
CCCn1cc(Br)cc1C(=O)N1C[C@@H]2C[C@H]1CN2CC | 2,187,600,775 | [C][C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C] |
Cc1ncsc1C(=O)N[C@H](C)[C@@H](C)NCCc1ccccc1F | 1,424,774,860 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCOCCOc1cc(C#N)c(N)cc1C | 390,629,745 | [C][C][O][C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][=C][Ring1][=Branch2][C] |