smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C=CCNC(=O)CN[C@@H](C)C[C@H](C)NC(=O)C(C)(C)CC=C | 1,135,560,501 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C] |
CC[C@H](C)[C@@H](CBr)NC(=O)[C@@H]1C[C@@H]1C1CCOCC1 | 2,136,495,404 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][Br][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1] |
CC(C)(C(N)=O)C(=O)N[C@H]1CCN(C(=O)C[C@@H]2CCOC2)C1 | 1,493,311,228 | [C][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=N] |
C[C@H](CN1[C@H]2CC[C@@H]1C[C@H](CO)C2)N(C)C | 1,986,535,000 | [C][C@H1][Branch2][Ring1][C][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2][N][Branch1][C][C][C] |
CCCN(C[C@@H](C)O)C(=O)N1CCC[C@H](C)C1 | 2,250,500,082 | [C][C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CO[C@@H]1C[C@@H]2C[C@H]1C[C@H]2N1CCCC1=N | 1,958,215,714 | [C][O][C@@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][=N] |
O[C@@]1(Cc2cccc(F)c2Br)CCC2(CCCC2)C1 | 1,916,399,819 | [O][C@@][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C] |
Nc1ccnc(NC[C@@H]2CNCCC23CCC3)c1 | 2,053,555,333 | [N][C][=C][C][=N][C][Branch1][S][N][C][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][=C][Ring1][P] |
CO[C@@H]1CC[C@H]1CCn1nncc1[C@H](C)O | 1,987,286,488 | [C][O][C@@H1][C][C][C@H1][Ring1][Ring2][C][C][N][N][=N][C][=C][Ring1][Branch1][C@H1][Branch1][C][C][O] |
Cc1nn(C)c(Cl)c1CN(C)CCN(C(=O)CC1CC1)C(C)C | 1,382,467,684 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][C] |
Cc1cc(C(=O)[C@H]2C[C@H](N)CC(C)(C)O2)ccn1 | 2,073,951,022 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][=C][C][=N][Ring1][P] |
COc1ccc(CNC2(CNC(=O)[C@@H](C)CC(N)=O)CC2)cc1C#N | 1,392,927,293 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][Branch1][C][N][=O][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][C][#N] |
CC(C)(C)OC(=O)NCc1ccc(NC(=O)C(=O)NCCCN2C(=O)CCC2=O)cc1 | 778,617,996 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=Branch1] |
CC(C)S(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cc(-n2cnnn2)ccc1F | 761,080,811 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][F] |
N=C(N)C1(CN2CCCC[C@@H]2CCCO)CC1 | 2,025,915,788 | [N][=C][Branch1][C][N][C][Branch1][=C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=C] |
COCCN(C(=O)CN1CCC(Cc2ccc(F)c(F)c2)CC1)[C@H]1CCS(=O)(=O)C1 | 469,450,877 | [C][O][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][N][C][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][#C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
C[C@@H]1CCC[C@]2(C1)N[C@@H]1COC[C@H]1CO2 | 1,928,746,364 | [C][C@@H1][C][C][C][C@][Branch1][Ring2][C][Ring1][=Branch1][N][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][O][Ring1][#Branch2] |
CN(CCNS(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1)C(=O)OC(C)(C)C | 771,174,970 | [C][N][Branch2][Ring1][P][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCN[C@@H](C)C[C@](C)(O)c1cnsc1 | 1,929,628,752 | [C][C][N][C@@H1][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C][=N][S][C][=Ring1][Branch1] |
C[C@H]1CN[C@H](C)C[C@H]1N1CC[C@H](C(F)F)C1 | 1,991,721,049 | [C][C@H1][C][N][C@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][Branch2] |
CC/C(C)=C\C(=O)N1CC(N(C)C(=O)c2cc3ccccc3[nH]2)C1 | 1,506,336,522 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][P] |
C[C@H]1CCC[C@]1(O)CNc1ncc(C(=O)O)o1 | 1,949,890,807 | [C][C@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][O][C][N][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2] |
CCC[C@H](C(=O)O)N(C)c1cnc(C)c(C)n1 | 1,996,557,168 | [C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=N][Ring1][Branch2] |
Cc1cnn(C)c1[C@H](N)[C@H]1CC(C)(C)CN1 | 1,978,498,891 | [C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@H1][Branch1][C][N][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch1] |
FC(F)(F)c1ccc(=NCC2[C@@H]3CC[C@@H]23)[nH]n1 | 1,965,711,754 | [F][C][Branch1][C][F][Branch1][C][F][C][C][=C][C][=Branch1][N][=N][C][C][C@@H1][C][C][C@@H1][Ring1][Branch1][Ring1][Ring2][NH1][N][=Ring1][=N] |
Nc1c(Br)cc(F)cc1OC[C@H]1CC12CCCCC2 | 1,897,010,969 | [N][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][O][C][C@H1][C][C][Ring1][Ring1][C][C][C][C][C][Ring1][=Branch1] |
CCN[C@@H](C1=CCS(=O)(=O)CC1)c1ccc(Cl)c(I)c1 | 2,283,628,628 | [C][C][N][C@@H1][Branch1][#C][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][I][=C][Ring1][Branch2] |
N[C@@H]1C[C@@H]2[C@@H]1CCN2C(=O)C1CC2(CCC2)C1 | 2,008,725,959 | [N][C@@H1][C][C@@H1][C@@H1][Ring1][Ring2][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1] |
CCO[P@](=O)(c1ccccc1)N1CCCC(c2ccc(Cl)c(C(F)(F)F)c2)=N1 | 13,557,138 | [C][C][O][P@][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][Ring1][P] |
NC(=O)COc1ccc(/C=C\c2nc(CCN3C(=O)NC4(CCCC4)C3=O)no2)cc1 | 445,456,462 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][/C][=C][\C][=N][C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][=N][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2] |
O=C1CC(S(=O)(=O)Nc2cc(Cl)cc(Br)c2)C1 | 2,005,404,925 | [O][=C][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][S] |
C[C@H](C#N)C(=O)N1C[C@@H](NC(=O)c2cncc(Cl)c2)[C@H](C)C1 | 958,368,789 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@H1][Branch1][C][C][C][Ring1][S] |
CN(Cc1csc(Br)c1)C(=O)[C@@H]1NC[C@H]2CCC[C@H]21 | 299,983,914 | [C][N][Branch1][N][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][Branch2] |
C=CC(C)(C)C(=O)NCC1(O)CN(C(=O)[C@@H]2CCCN2CCC)C1 | 1,044,479,350 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][C][Ring1][#C] |
CCC(CC)[C@@H]1C[C@@H](NC(=O)NCc2cccnc2N(C)C)CCO1 | 180,527,841 | [C][C][C][Branch1][Ring1][C][C][C@@H1][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][O][Ring2][Ring1][Ring2] |
CC[C@@H](NC(=O)N1CCC(c2nnc3n2CCC3)CC1)[C@H]1CC1(C)C | 668,409,763 | [C][C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CCc1nnc(C)cc1C(=O)N1CC[C@@H](CBr)[C@H]1C | 385,946,407 | [C][C][C][=N][N][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring1][C][Br][C@H1][Ring1][#Branch1][C] |
COc1cc(NC(=O)[C@@H]2C[C@H]2C)c(C(=O)N2CCCN(c3nccs3)CC2)cc1OC | 521,331,035 | [C][O][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][O][O][C] |
O=S(=O)(CC(F)(F)F)NC1(CCCBr)CCC1 | 2,025,413,797 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][Branch1][Branch1][C][C][C][Br][C][C][C][Ring1][Branch2] |
O=C(O)CCCCN1CCC[C@H](N2CCC2)C1 | 702,269,372 | [O][=C][Branch1][C][O][C][C][C][C][N][C][C][C][C@H1][Branch1][#Branch1][N][C][C][C][Ring1][Ring2][C][Ring1][#Branch2] |
O=C(O)CCC(=O)c1ccn(-c2ccccc2)n1 | 1,952,233,991 | [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] |
Oc1cnncc1-c1cccc2c1CCO2 | 1,972,349,290 | [O][C][=C][N][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][Branch1] |
O=C(O)CCCCCCCCCCCC(=O)CCCCCCCCCc1ccccc1 | 238,744,636 | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@@H]2[C@H](C1)NC(=O)N2C1CCN(C(=O)OC(C)(C)C)CC1 | 1,639,148,856 | [C][=C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CN(C[C@H]1CCC[C@@H]1O)c1cnccc1CO | 689,358,657 | [C][N][Branch1][#Branch2][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][O] |
CO[C@H](CC(C)C)C(=O)N1CCN(c2ccc(C#N)nc2)CC1 | 841,429,828 | [C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C][C][Ring1][=C] |
CC(C)(C)OC(=O)N1[C@H](C(=O)N2C[C@H](c3ccccc3)[C@](F)(CO)C2)CC[C@@H]1C1CC1 | 1,556,818,559 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][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][C][C@@H1][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CC[C@H](C)CCC(=O)NC[C@@H](NC(=O)CN1CCCC1)C(C)(C)C | 1,428,385,431 | [C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
O=C(N[C@H](CC[S@](=O)C[C@H]1CCC[C@@H]1C(F)(F)F)C(=O)O)OCc1ccccc1 | 1,882,587,559 | [O][=C][Branch2][Ring1][P][N][C@H1][Branch2][Ring1][#Branch1][C][C][S@][=Branch1][C][=O][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(=O)c1csc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1 | 730,352,855 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][S][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch2] |
COC[C@]1(C)C[C@@H]1CN1C[C@H](C)CC[C@@H]1CO | 2,248,656,160 | [C][O][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][N][C][C@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][O] |
CCOC(=O)N1CCC([C@@](C)(CN)OC)CC1 | 1,535,662,783 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C@@][Branch1][C][C][Branch1][Ring1][C][N][O][C][C][C][Ring1][N] |
CC/C=C/CCN1C[C@H]2C[C@H]1[C@@H]2NC(=O)c1cnc2onc(C)c2c1 | 1,322,914,418 | [C][C][/C][=C][/C][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][=C][O][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CCSC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)c1cn(CC)cn1 | 1,957,950,179 | [C][C][S][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][N][Branch1][Ring1][C][C][C][=N][Ring1][#Branch1] |
CN(Cc1ccc(Br)s1)C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1C | 516,591,424 | [C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][N][Ring1][=N][C] |
CN(c1cc(C=O)ccn1)C1CC(CO)C1 | 1,990,047,310 | [C][N][Branch1][=N][C][=C][C][Branch1][Ring1][C][=O][=C][C][=N][Ring1][Branch2][C][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1] |
CC[C@@H]1N[C@H]([C@@H](C)F)C(=O)N1[C@H]1CC1(F)F | 1,988,619,592 | [C][C][C@@H1][N][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][F][C][=Branch1][C][=O][N][Ring1][=Branch2][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
C[C@H](CN[C@H](C)[C@@H]1CCCO1)c1ncon1 | 1,935,691,393 | [C][C@H1][Branch1][=C][C][N][C@H1][Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][N][=C][O][N][=Ring1][Branch1] |
CCOc1ccc(CNC(=O)N2C[C@H](C(F)(F)F)OC[C@H]2C)cc1 | 672,766,756 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][C@H1][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Branch1] |
CCCN(C(=O)c1ccc(OC)nn1)C1CCN(C[C@H](C)CC)CC1 | 1,441,170,748 | [C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][C][C][N][Branch1][Branch2][C][C@H1][Branch1][C][C][C][C][C][C][Ring1][O] |
CCCN(CCc1cnoc1)C1COC1 | 1,962,678,494 | [C][C][C][N][Branch1][#Branch2][C][C][C][C][=N][O][C][=Ring1][Branch1][C][C][O][C][Ring1][Ring2] |
CCCN(C[C@@H]1CC[C@@H](CO)CO1)C1CC1 | 1,966,335,804 | [C][C][C][N][Branch1][=C][C][C@@H1][C][C][C@@H1][Branch1][Ring1][C][O][C][O][Ring1][Branch2][C][C][C][Ring1][Ring1] |
COC(=O)c1sccc1C(=O)N(C)Cc1cnc(C(C)C)nc1 | 1,773,597,372 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2] |
Cc1cccc2nc(C3CCN([C@@H]4CC(=O)N(Cc5ccc(C(=O)O)cc5)C4=O)CC3)oc12 | 681,945,575 | [C][C][=C][C][=C][C][N][=C][Branch2][Ring2][#Branch2][C][C][C][N][Branch2][Ring1][=C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring1][S][=O][C][C][Ring2][Ring1][#Branch1][O][C][Ring2][Ring1][S][=Ring2][Ring1][N] |
C[C@H]1CCN(C(=O)Cc2ccc[nH]2)C[C@H]1CNCc1cccc(F)c1 | 1,415,227,587 | [C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C@H1][Ring1][=C][C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CCC(=O)N[C@H](CNC(=O)C[C@H]1CC(C)(C)CO1)c1ccccc1 | 1,455,973,506 | [C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
N#Cc1nccnc1N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)C[C@@H]1COC(=O)C1 | 1,054,964,393 | [N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1] |
CN[C@H](CC(=O)N1CCCC[C@H]1c1cc(NC(=O)c2ccc(N(C)C)nc2)n[nH]1)C(=O)O | 1,819,938,075 | [C][N][C@H1][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][=N][NH1][Ring1][P][C][=Branch1][C][=O][O] |
C[C@@H](CNC(=O)C1(c2cc(C(F)(F)F)ccc2Cl)CC1)c1nc(-c2ccccc2)no1 | 474,159,015 | [C][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][C][Ring1][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
CCc1nc(C[C@@H]2CCCCN2)cn1C | 1,914,457,094 | [C][C][C][=N][C][Branch1][#Branch2][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][=C][N][Ring1][N][C] |
Cc1nc(Cl)c(N)c(O[C@H](C)[C@H]2C[C@H]2NC(=O)OC(C)(C)C)n1 | 1,986,527,949 | [C][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][O][C@H1][Branch1][C][C][C@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] |
O=C(C=Cc1ccccc1Cl)N[C@H](Cc1ccc(O)cc1)C(=O)NCc1ccccn1 | 2,323,370,547 | [O][=C][Branch1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CO[C@]1([C@@H](N)Cc2cccc(F)c2Br)CCSC1 | 719,644,481 | [C][O][C@][Branch2][Ring1][C][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br][C][C][S][C][Ring1][S] |
CC(C)C(=O)N1C[C@H]2CCCC[C@]2(N)C1 | 1,961,213,013 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][N][C][Ring1][#Branch2] |
CCOc1ccc(NNC(=O)Nc2cnc(CC)nc2)cc1 | 297,156,610 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][Ring1][C][C][N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] |
Cc1ccc2c(c1)[nH]c(=N)n2CC1[C@H]2COC[C@H]12 | 385,658,647 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=N][N][Ring1][#Branch1][C][C][C@H1][C][O][C][C@H1][Ring1][=Branch1][Ring1][Branch1] |
C[C@]1(C(=O)Nc2ncc(C(=O)O)o2)C[C@H]1F | 1,981,495,897 | [C][C@][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2][C][C@H1][Ring1][=C][F] |
COCCCCN(C)C[C@H](C)NC(=O)c1cc(F)c(C)cc1F | 1,268,734,468 | [C][O][C][C][C][C][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][=C][Ring1][Branch2][F] |
CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N[C@H]1CS[C@@H](C)C1 | 1,905,009,221 | [C][S][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][N][N][C@H1][C][S][C@@H1][Branch1][C][C][C][Ring1][=Branch1] |
OC[C@H]1NCC[C@@H]1C1CC2(C1)CC(F)(F)C2 | 1,976,132,962 | [O][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
CCCCOc1ccc(C=C2SC(=S)N(CCC(=O)O)C2=O)cc1 | 2,293,355,584 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][=Branch1][C][=S][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1] |
CN(C)C[C@H]1COC[C@@H]1NS(=O)(=O)c1cnc(O)s1 | 2,141,463,996 | [C][N][Branch1][C][C][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][S][Ring1][=Branch1] |
O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)[C@@H]1CC[C@@H](C2CC2)N1 | 2,313,186,424 | [O][=C][Branch1][=N][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C@@H1][C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2] |
CC(C)C(=O)CN1CC[C@@H](O)CC12CC2 | 1,961,240,617 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][C@@H1][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][Ring1] |
C[C@H](F)[C@H]1CCCN1CCCN1CCCC1=O | 1,972,800,568 | [C][C@H1][Branch1][C][F][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][=O] |
Cc1cc(-c2cc(C(=O)N[C@@H](c3ccccc3)c3ccco3)c3c(C)noc3n2)c(C)o1 | 248,335,168 | [C][C][=C][C][Branch2][Ring2][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][=C][Branch1][C][C][O][Ring2][Ring1][#C] |
C[C@H](CNCc1cccc2c1CCOC2)NC(=O)[C@H](C)c1ccco1 | 1,439,147,984 | [C][C@H1][Branch2][Ring1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1] |
CCOC(=O)[C@@H]1CN(C(=O)[C@H](C)c2nc(C)cs2)CCC1(F)F | 870,919,183 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][C][Ring1][S][Branch1][C][F][F] |
C[C@@H](CN(C1CC1)[C@@H](C)c1cccnc1)C(N)=O | 2,053,474,148 | [C][C@@H1][Branch2][Ring1][=Branch1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=O] |
Cc1cnc2nc(C(=O)NC[C@@]3(OCCO)CCOC3)nn2c1 | 617,717,194 | [C][C][C][=N][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@][Branch1][Branch1][O][C][C][O][C][C][O][C][Ring1][=Branch2][=N][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] |
CC(C)[C@H](NC(=O)N1CC[C@@H](C(=O)NCc2ccccc2)C1)C1CC1 | 661,986,937 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][C][C][Ring1][Ring1] |
C[C@@H](O)CCCN[C@H]1C[C@@H](NC(=O)c2csc3c2CCCC3)C1 | 1,714,018,879 | [C][C@@H1][Branch1][C][O][C][C][C][N][C@H1][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][S] |
CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O)C(=O)OC(C)(C)C | 1,873,700,496 | [C][S][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1noc([C@H](C)N2C[C@H]3[C@H](C2)C3(F)F)n1 | 844,450,962 | [C][C][=N][O][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][=N][Ring1][#C] |
C#CCN(c1nnc(-c2ccc(C#N)cc2)n1C[C@@](C)(O)C1CC1)[C@@H]1CCS(=O)(=O)C1 | 1,748,809,017 | [C][#C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][Ring1][=N][C][C@@][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
NNc1ccc(CN2C[C@H]3C[C@H]2CS3)cn1 | 322,005,395 | [N][N][C][=C][C][=C][Branch1][=N][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C][S][Ring1][Branch1][C][=N][Ring1][=C] |
C[C@@H]1C[C@H]1N(CCO)[C@H]1CCCNC12CCC2 | 2,020,574,787 | [C][C@@H1][C][C@H1][Ring1][Ring1][N][Branch1][Ring2][C][C][O][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
CC(C)CC1(C(=O)NC[C@H]2CCN(C(=O)/C=C/c3ccc[nH]3)C2)CC1 | 1,295,706,278 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Branch1] |
C[C@H]1CNC[C@@H](C)N(c2ncc3n2CCC3)C1 | 2,300,891,342 | [C][C@H1][C][N][C][C@@H1][Branch1][C][C][N][Branch1][=N][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring1][S] |
CC(C)[C@]1(OCC(=O)O)[C@H]2C[C@@H]3CN[C@H]1[C@H]3C2 | 2,251,839,277 | [C][C][Branch1][C][C][C@][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][N][C@H1][Ring1][N][C@H1][Ring1][Branch1][C][Ring1][Branch2] |