smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@H](Cn1cccn1)NC(=O)C[C@@H]1CS(=O)(=O)CCN1 | 126,510,211 | [C][C@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Ring1][Branch2] |
CCC(C)(C)N(C)[C@H](C)[C@@H](NC(C)C)C(N)=O | 698,597,191 | [C][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][C][C][Branch1][C][N][=O] |
C=CCn1cccc1C(=O)NC[C@@H]1CN([C@H](CC)C(N)=O)CCCO1 | 1,073,637,261 | [C][=C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][O][C@H1][Branch1][Ring1][C][C][C][Branch1][C][N][=O][C][C][C][O][Ring1][=N] |
CC(C)(C)OC(=O)N[C@@H]1CN(c2cc(F)cc(Br)c2N)[C@@]2(CCOC2)C1 | 2,106,813,733 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][S][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring2][Ring1][C] |
Cc1ccc(NC[C@@]2(N3CCOCC3)CCSC2)c(C#N)n1 | 881,837,901 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C@@][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][S][C][Ring1][O][C][Branch1][Ring1][C][#N][=N][Ring2][Ring1][Branch1] |
CCOC1([C@H](O)[C@@H](NC)c2ccc(Br)c(C)c2)CC1 | 1,876,850,378 | [C][C][O][C][Branch2][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][N][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][S] |
CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CC(F)(F)F)[C@H](C)C2)cc1C | 480,928,143 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C@H1][Branch1][C][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C] |
N=C1NCCN1CC(=O)N1CCCC[C@@H]1c1cc(NC(=O)c2cccnc2S)n[nH]1 | 1,814,447,627 | [N][=C][N][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][=N][NH1][Ring1][#C] |
CCO[C@H](COc1cnc(CN)cn1)C1CC1 | 703,591,985 | [C][C][O][C@H1][Branch1][#C][C][O][C][=C][N][=C][Branch1][Ring1][C][N][C][=N][Ring1][Branch2][C][C][C][Ring1][Ring1] |
C[C@@H](C(=O)N1CCCn2nncc2C1)c1ccc(C(F)(F)F)cc1 | 894,247,007 | [C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][N][N][=N][C][=C][Ring1][Branch1][C][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
BrC[C@@H]1CN(CC23CC(CCO2)C3)CC2(CCC2)O1 | 2,122,892,278 | [Br][C][C@@H1][C][N][Branch1][#C][C][C][C][C][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][#Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring1][P] |
CCc1cc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)c2ccc(O)cc2F)CCO3)n[nH]1 | 1,839,315,969 | [C][C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F][C][C][O][Ring1][P][=N][NH1][Ring2][Ring1][=N] |
CO[C@@](C)(CN)COC[C@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2 | 1,989,046,356 | [C][O][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][O][C][C@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CCCc2cccc(CNC3CC(O)C3)c21 | 301,598,595 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][N][C][N][C][C][C][Branch1][C][O][C][Ring1][Branch1][=C][Ring1][=N][Ring1][P] |
CCc1cc(C(=O)N2C[C@H]3C(NC(=O)c4ccc(C#N)[nH]4)[C@@H]3C2)no1 | 1,012,970,866 | [C][C][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C@H1][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1][C@@H1][Ring1][=N][C][Ring1][S][=N][O][Ring2][Ring1][#Branch1] |
C=CCCN1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)COC[C@@H]1CCCO1 | 1,110,205,022 | [C][=C][C][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1] |
C[C@@H]1CNC[C@H]1NC(=O)/C=C/c1ccco1 | 687,703,564 | [C][C@@H1][C][N][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1] |
CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)N[C@H]2C[C@@H]2C)CC1 | 76,082,615 | [C][C][N][C][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring2][Ring1][#Branch1] |
O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)O[C@H]1CCO[C@H](C2CCOCC2)C1 | 797,318,614 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C@H1][C][C][O][C@H1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] |
COC(=O)c1cc2n(n1)CCC[C@@H]2NC(=O)c1ccccc1C(=O)c1ccc(OC)cc1 | 1,558,710,491 | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
COc1ccncc1Cn1c(COc2ccc(Cl)cc2)nnc1N(C)[C@H]1CCOC1 | 1,770,557,290 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=C][N][Branch1][C][C][C@H1][C][C][O][C][Ring1][Branch1] |
N[C@H]1CC[C@@H](CC(=O)c2ncn3c2CCCC3)C1 | 2,261,514,491 | [N][C@H1][C][C][C@@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][P] |
COC[C@]1(C)C[C@@H]1CN(C)[C@@H]1CNC[C@H](C)C1 | 2,248,646,419 | [C][O][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C@@H1][C][N][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CN[C@@H](c1cn(C)nn1)c1c(C)cccc1OC | 2,063,252,726 | [C][N][C@@H1][Branch1][O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O][C] |
CC[C@H]1NC[C@H]1NC1CC(Cn2cccn2)C1 | 2,020,276,211 | [C][C][C@H1][N][C][C@H1][Ring1][Ring2][N][C][C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][#Branch2] |
CC(C)(C)n1cc(C(=O)N2CCC(N3CCC(NC(=O)c4cccnn4)CC3)CC2)nn1 | 1,835,895,761 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][N][=N][Ring2][Ring1][N] |
CN(CC1[C@@H]2CC[C@@H]12)C(=O)C1(N)CC(F)(F)C1 | 1,997,523,637 | [C][N][Branch1][O][C][C][C@@H1][C][C][C@@H1][Ring1][Branch1][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][N][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
CC/C(C)=C/C(=O)N1CCCCC[C@H]1CNC(=O)CCn1ccnc1 | 1,734,868,328 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][N][=C][Ring1][Branch1] |
CN[C@@H](CN)C[C@@H]1CCCC(F)(F)C1 | 1,956,157,709 | [C][N][C@@H1][Branch1][Ring1][C][N][C][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2] |
CC(C)[C@H](O)[C@@H](O)c1cncc(Cl)c1 | 2,241,460,810 | [C][C][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
CC(C)(SC[C@H](O)COCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)O | 1,892,307,952 | [C][C][Branch1][C][C][Branch2][Ring1][C][S][C][C@H1][Branch1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
COc1cnc(N[C@H](CN)CC(C)C)nc1 | 167,085,202 | [C][O][C][=C][N][=C][Branch1][=N][N][C@H1][Branch1][Ring1][C][N][C][C][Branch1][C][C][C][N][=C][Ring1][=C] |
COC(OC)[C@@H](C)NC(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1 | 808,155,009 | [C][O][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring1][P] |
O=C([C@H]1[C@H]2SC=C[C@H]21)N1CCO[C@]2(COCCN(C(=O)C(Cl)(Cl)Cl)C2)C1 | 1,839,700,004 | [O][=C][Branch1][O][C@H1][C@H1][S][C][=C][C@H1][Ring1][Branch1][Ring1][=Branch1][N][C][C][O][C@][Branch2][Ring1][#Branch1][C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][Ring1][=N][C][Ring2][Ring1][C] |
Cc1c(F)ccc(CNc2cccc(Br)c2N)c1Cl | 2,339,311,937 | [C][C][=C][Branch1][C][F][C][=C][C][Branch1][#C][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=C][Ring1][P][Cl] |
CCn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCC[C@@H](c2nc(N(C)C)no2)C1 | 558,875,891 | [C][C][N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=N][N][=C][Ring1][S][N][C][C][C][C@@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][O][Ring1][Branch2][C][Ring1][=C] |
CC[C@H](CN(C)C)OC(=O)c1cncs1 | 870,547,474 | [C][C][C@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1] |
CN(C[C@@H]1CCC(C)(C)O1)C[C@]1(C)CCN1 | 1,912,960,926 | [C][N][Branch1][#C][C][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1][C][C@][Branch1][C][C][C][C][N][Ring1][Branch1] |
CCCSCC(=O)NC[C@@H](C)CNC(=O)[C@@H]1CCCC2(CC2)C1 | 1,285,213,482 | [C][C][C][S][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2] |
CC[C@H](NC[C@@H]1N(C(=O)OC(C)(C)C)CC1(C)C)c1ccc(C)cc1 | 2,031,670,745 | [C][C][C@H1][Branch2][Ring1][N][N][C][C@@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
O=C1CC(=O)N(c2ccc(F)cc2)N=C1C(=O)N1CCC[C@@H]1Cc1ccccc1Cl | 1,464,472,829 | [O][=C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CC2(CCCN2C(=O)c2cccc(C#N)c2Cl)C1 | 1,844,734,914 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][Cl][C][Ring2][Ring1][Ring1] |
Cc1ccc(C)n1-c1ccc(C=NNc2ccc(F)cc2F)cc1 | 12,368,904 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][S][C][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P] |
CCCN=c1nc(CN2CC[C@@H](OCc3ccccc3)C2)cc[nH]1 | 384,099,345 | [C][C][C][N][=C][N][=C][Branch2][Ring1][Branch1][C][N][C][C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][NH1][Ring2][Ring1][Ring2] |
Cc1ccc(NC(=O)CN2CC(=O)NC[C@@H]2c2ccccc2)cc1S(=O)(=O)N(C)C | 1,308,100,250 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][N][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] |
CC(C)(Cn1c(-c2ccc(Cl)nc2)nnc1N1C[C@@H]2CCC(=O)N[C@H]2C1)C(F)(F)F | 1,597,752,835 | [C][C][Branch1][C][C][Branch2][Ring2][=Branch1][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C@@H1][C][C][C][=Branch1][C][=O][N][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CCn1nnnc1[C@H](O)c1scc(C)c1C | 2,210,562,811 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C@H1][Branch1][C][O][C][S][C][=C][Branch1][C][C][C][=Ring1][=Branch1][C] |
NCC1CCN(C(=O)[C@H]2CCCCS2)CC1 | 87,681,619 | [N][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][C][C][S][Ring1][=Branch1][C][C][Ring1][=C] |
COc1cc(C(=O)Nc2ccccc2[C@H](O)C(F)(F)F)cc(Cl)c1OCCC(C)C | 777,835,663 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1][O][C][C][C][Branch1][C][C][C] |
CN[C@H](CN1CCCN(C)C[C@@H]1C)C1(C)CC1 | 2,018,335,847 | [C][N][C@H1][Branch1][#C][C][N][C][C][C][N][Branch1][C][C][C][C@@H1][Ring1][Branch2][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
CCc1nc(C)c(CNCc2nn(C)cc2C)o1 | 723,946,833 | [C][C][C][=N][C][Branch1][C][C][=C][Branch1][#C][C][N][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][O][Ring1][S] |
CCOc1cc(C)cc([C@H](N)CN(C)C)n1 | 1,980,357,956 | [C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][O][C@H1][Branch1][C][N][C][N][Branch1][C][C][C][=N][Ring1][=N] |
CCC[C@@H](OCC)C(=O)NC[C@H]1C[C@H](NC(=O)C2CC(C)(C)C2)C1 | 1,443,481,291 | [C][C][C][C@@H1][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][=N] |
CC(=O)N1CCCc2cc(S(=O)(=O)NC[C@H](O)c3cc(-c4ccco4)cs3)ccc21 | 1,891,601,950 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][O] |
COC[C@@H](N)[C@@H](O)c1cccc(C(C)(C)C)c1 | 2,024,454,783 | [C][O][C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2] |
Cc1ccc(NC(=O)c2ccc(-c3ccc4cnccc4c3)cc2)nc1 | 1,866,180,814 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring1][S][N][=C][Ring2][Ring1][=Branch2] |
O=C([C@H]1CNCC1(F)F)N1CC=CC12CCC2 | 1,914,235,616 | [O][=C][Branch1][N][C@H1][C][N][C][C][Ring1][Branch1][Branch1][C][F][F][N][C][C][=C][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
C[C@@H](CN(C)Cc1ncnn1C)NC(=O)[C@@H]1CCNC(=O)C1 | 1,367,799,531 | [C][C@@H1][Branch1][#C][C][N][Branch1][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] |
COC[C@@H](CF)NC[C@@H]1C[C@H](C)O[C@H](C)C1 | 1,895,188,924 | [C][O][C][C@@H1][Branch1][Ring1][C][F][N][C][C@@H1][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2] |
COCCCOCCOCC(=O)[C@H]1C[C@H]1C | 1,905,362,087 | [C][O][C][C][C][O][C][C][O][C][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C] |
CC(C)(NC(=O)c1nccnc1Br)C1CCSCC1 | 2,267,866,942 | [C][C][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][Br][C][C][C][S][C][C][Ring1][=Branch1] |
CCC1(CC)CN(Cc2n[nH]c(=NC)s2)C1 | 381,873,656 | [C][C][C][Branch1][Ring1][C][C][C][N][Branch1][=N][C][C][=N][NH1][C][=Branch1][Ring1][=N][C][S][Ring1][#Branch1][C][Ring1][=C] |
Cc1ccsc1C[C@@H]1CN(C)CC[C@@H]1O | 169,974,641 | [C][C][C][=C][S][C][=Ring1][Branch1][C][C@@H1][C][N][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][O] |
C[C@H](CN1C[C@@H]2C[C@@]2(CN)C1)OC(C)(C)C | 1,989,533,816 | [C][C@H1][Branch1][S][C][N][C][C@@H1][C][C@@][Ring1][Ring1][Branch1][Ring1][C][N][C][Ring1][Branch2][O][C][Branch1][C][C][Branch1][C][C][C] |
C=C/C(C)=C/CC(=O)NCC1=CCN(C(=O)CO[C@H](C)CC)CC1 | 1,288,425,704 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C@H1][Branch1][C][C][C][C][C][C][Ring1][=C] |
CC[C@@](C)(CO)NC(=O)CCC(C)(C)CCN | 87,703,824 | [C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][N] |
Cn1c(COC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)nc2ccccc21 | 750,111,672 | [C][N][C][Branch2][Ring1][P][C][O][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N] |
CCn1nncc1[C@@H](N)c1nc(C2CC2)cs1 | 1,948,981,591 | [C][C][N][N][=N][C][=C][Ring1][Branch1][C@@H1][Branch1][C][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] |
CS[C@@H]1CCC[C@@H]1NC[C@H]1CC[C@@H]1C(=O)O | 2,211,813,274 | [C][S][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O] |
C#CCN(CC(=O)O)[C@H](C)c1nc(-c2ccc(OC)cc2)no1 | 1,602,695,679 | [C][#C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][O][Ring1][=N] |
COCCCn1c([C@@H]2CCOC2)nnc1N1CCC[C@H]1C1CCC1 | 1,555,496,569 | [C][O][C][C][C][N][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][C][Ring1][Ring2] |
CCCNC[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-n2cnnc2)cc1 | 1,569,169,723 | [C][C][C][N][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O] |
CN(CCF)C(=O)C1(CN)CCCCC1 | 1,916,990,734 | [C][N][Branch1][Ring2][C][C][F][C][=Branch1][C][=O][C][Branch1][Ring1][C][N][C][C][C][C][C][Ring1][Branch2] |
COC[C@]1(CNS(=O)(=O)c2ccc(OC)c(C(=O)N(C)C)c2)OCCc2ccccc21 | 685,513,155 | [C][O][C][C@][Branch2][Ring1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N] |
CN1CCN(Cc2ccc(CNC(=O)[C@H]3CC[C@H](NC(=O)OC(C)(C)C)CC3)cc2)CC1 | 1,136,231,617 | [C][N][C][C][N][Branch2][Ring2][N][C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C] |
C=CCNC(=O)Cn1c(COc2cc(C)cc(C)c2)nnc1N1CCN2C(=O)CC[C@@H]2C1 | 1,286,789,497 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][P][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=N][N][=C][Ring1][#C][N][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
COc1ccc(Cn2nccc2NC(=O)[C@@H]2C[C@@H]3C[C@@H]3C2)c(OC)c1 | 622,774,055 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] |
CCO[C@@H]1C[C@@H]([C@@H](NC)c2sc(C)cc2Br)C1(C)C | 2,107,883,116 | [C][C][O][C@@H1][C][C@@H1][Branch1][P][C@@H1][Branch1][Ring1][N][C][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][Br][C][Ring1][=C][Branch1][C][C][C] |
O=C(O)CONC(=O)N1CC(CS(=O)(=O)C(F)F)C1 | 2,116,539,008 | [O][=C][Branch1][C][O][C][O][N][C][=Branch1][C][=O][N][C][C][Branch1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][Ring1][O] |
CC(=O)c1ccn(CCOC[C@H]2CCCO2)c1 | 822,055,181 | [C][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][C][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Ring1][=C] |
CCc1nocc1CN[C@H](C)[C@@H](C)NC(=O)c1cc(C)ccc1F | 1,505,697,449 | [C][C][C][=N][O][C][=C][Ring1][Branch1][C][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F] |
NC[C@@H]([C@H]1CCCO1)N1CCCC2(CCC2)C1 | 2,004,204,575 | [N][C][C@@H1][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2] |
CC(C)N[C@@H](C(=O)O)[C@@H]1C[C@H]2CC[C@@H]1O2 | 1,960,861,806 | [C][C][Branch1][C][C][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1] |
COc1ccc(NNC(=O)Cn2c(S)nnc2-c2ccc(Cl)cc2)cc1 | 729,273,423 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2] |
CNC(=O)[C@@]1(C)CCN(c2nnc([C@H]3CCOC3)n2CCc2cccc(C(N)=O)c2)C1 | 1,618,587,926 | [C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring2][Ring1][O] |
c1csc(CN[C@@H]2CCc3nc[nH]c3C2)n1 | 390,169,984 | [C][=C][S][C][Branch1][S][C][N][C@@H1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][S] |
CCC1(NCc2cccnc2)CCN(C(=O)[C@H]2CCCCO2)CC1 | 1,377,094,450 | [C][C][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] |
CC(C)(C)[C@H](N)CCn1ccn(C2CC2)c1=O | 2,302,858,675 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][C][N][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][=O] |
CNc1ccnc(N2C[C@@H](N)C[C@@H]2C)c1 | 1,962,036,975 | [C][N][C][=C][C][=N][C][Branch1][N][N][C][C@@H1][Branch1][C][N][C][C@@H1][Ring1][=Branch1][C][=C][Ring1][=N] |
CN(C(=O)C1CCNCC1)[C@@H]1CC[C@H]2C[C@@H]1C2 | 2,015,610,041 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1][C@@H1][C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2] |
C[C@H]([C@H]1CCCOC1)N(C)CC(N)=S | 1,956,631,750 | [C][C@H1][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][N][=S] |
CNCc1nc(-c2ccc(COC)cn2)cn1C | 2,328,485,152 | [C][N][C][C][=N][C][Branch1][=C][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=N][Ring1][=Branch2][=C][N][Ring1][=C][C] |
COCCN1CC[C@@H]2CC[C@@H](C(=O)O)C[C@H]21 | 309,269,707 | [C][O][C][C][N][C][C][C@@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=Branch2][Ring1][N] |
C[C@H]1COCCCN1C[C@H]1CNC2(CCC2)C1 | 2,001,517,307 | [C][C@H1][C][O][C][C][C][N][Ring1][#Branch1][C][C@H1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
CC[C@H]1CCN1CCn1nc(C)cc1C | 292,441,134 | [C][C][C@H1][C][C][N][Ring1][Ring2][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] |
COC[C@@H](C)N[C@@H]1C[C@@H](C(=O)OC)CC[C@H]1C | 2,024,607,291 | [C][O][C][C@@H1][Branch1][C][C][N][C@@H1][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C@H1][Ring1][#Branch2][C] |
Cc1cnc(N2CCCC[C@@H](O)C2)cc1CN | 2,307,213,813 | [C][C][=C][N][=C][Branch1][=N][N][C][C][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][=C][Ring1][=C][C][N] |
O[C@H](c1cc[nH]n1)c1cnc(C2CC2)o1 | 1,933,380,348 | [O][C@H1][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2] |
CS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCN(c3cccc(Br)c3)C2)C1 | 1,459,565,636 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][N][C][Ring2][Ring1][Branch1] |
CCN(CCC#N)S(=O)(=O)N1CC[C@@H](COC(F)F)C1 | 352,632,377 | [C][C][N][Branch1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Branch2][C][O][C][Branch1][C][F][F][C][Ring1][#Branch2] |