smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCc1ccn(-c2cccc3nnc(C)n23)n1 | 2,012,148,265 | [C][C][C][C][=C][N][Branch1][P][C][=C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][#Branch2][Ring1][=Branch1][N][=Ring1][#C] |
CCC(CC)C(=O)N[C@H]1C[C@H](CNC(=O)c2cc(C)c(C)cn2)C1 | 1,443,469,172 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=N][Ring1][Branch2][C][Ring1][S] |
C=C[C@](C)(CC)C(=O)N1CCC(NCc2ncnn2CC)CC1 | 996,957,380 | [C][=C][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][N][C][C][=N][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][#C] |
CC[C@H](F)C(=O)NC[C@H](NC(=O)Cc1cccc(Cl)c1)C(C)C | 1,433,128,752 | [C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][C] |
CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)C(=O)N1CCCN(c2nnc(C(F)(F)F)s2)CC1 | 503,732,376 | [C][C][Branch1][C][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][C][Ring1][S] |
CN[C@@H](c1cccc2c1NCC2)c1ncnn1C | 2,045,739,627 | [C][N][C@@H1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][Branch1][C][=N][C][=N][N][Ring1][Branch1][C] |
CC[C@@H](CC(F)F)C(=O)N(C)C[C@H]1CCCN(C(=O)C2CC2)C1 | 1,414,902,555 | [C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O] |
CCc1nn(C)c(C[C@H](NN)C2(C)CCCC2)c1Br | 97,748,408 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][P][C][C@H1][Branch1][Ring1][N][N][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S][Br] |
Cc1nscc1C(=O)N(CCCNC(=O)CCC1CC1)C1CC1 | 1,352,454,906 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
C[C@@H]1CCC[C@H](COc2cc(CN)cnn2)O1 | 2,301,124,784 | [C][C@@H1][C][C][C][C@H1][Branch1][#C][C][O][C][=C][C][Branch1][Ring1][C][N][=C][N][=N][Ring1][Branch2][O][Ring1][S] |
Cc1nc(C)c(C(=O)N2CCC[C@@H]([C@@H](C)NC(=O)CC3CCC3)C2)[nH]1 | 1,386,452,994 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][Ring1][S][NH1][Ring2][Ring1][Branch2] |
CCCCn1c(CN(C)C2CC(OCC)C2)nc2c1c(O)nc(=O)n2Cc1ccccc1 | 1,645,941,170 | [C][C][C][C][N][C][Branch1][P][C][N][Branch1][C][C][C][C][C][Branch1][Ring2][O][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][#C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H]1CN(C(=O)c2ccccc2O)C[C@@H]1Nc1nccnc1C#N | 1,067,038,130 | [C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Ring1][=C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N] |
C[C@@H]1CC[C@H]([C@H]2[C@H](N)CCN2C2CC2)C1 | 1,958,014,500 | [C][C@@H1][C][C][C@H1][Branch1][S][C@H1][C@H1][Branch1][C][N][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=C] |
CC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)N1C(=O)Cc2ccccc21 | 1,852,221,808 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
CC1(C)CC(N)(C(=O)N2CCCC[C@@H](F)C2)C1 | 1,946,884,830 | [C][C][Branch1][C][C][C][C][Branch1][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch1][C][F][C][Ring1][Branch2][C][Ring1][S] |
COc1cncc(CCC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4c(C)ccn4C)C[C@@H]32)c1 | 1,785,267,840 | [C][O][C][=C][N][=C][C][Branch2][Ring2][Branch2][C][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N][Ring1][=Branch1][C][C][C@@H1][Ring1][#C][Ring2][Ring1][C][=C][Ring2][Ring1][=C] |
CCOC(=O)C[C@H](NC(=O)[C@@H]1CCc2cnc(C)n2C1)c1ccc(Br)cc1 | 1,556,079,777 | [C][C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
C[C@@H]1CCNC[C@@H]1COC(=O)NC(C)(C)C | 1,983,193,817 | [C][C@@H1][C][C][N][C][C@@H1][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] |
CN(C)CCCCN(C)C[C@@H]1CNCC1(F)F | 2,008,567,721 | [C][N][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C][C@@H1][C][N][C][C][Ring1][Branch1][Branch1][C][F][F] |
CN(C[C@@H]1CCN1Cc1ccc(C#N)s1)C(=O)[C@H]1COCCN1C | 1,085,554,619 | [C][N][Branch2][Ring1][Ring2][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=C][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][O][C][C][N][Ring1][=Branch1][C] |
COc1ccc(Cl)cc1[C@@H](O)CNC(=O)CSc1nnnn1CC(F)(F)F | 1,636,534,006 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] |
Cc1nn(C)c(N2CCO[C@H](C(C)(C)C)C2)c1CBr | 709,055,169 | [C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring1][S][C][Br] |
N#Cc1ccc(C(=O)NC2[C@H]3CN(C(=O)C4(F)CCOCC4)C[C@H]23)[nH]1 | 1,012,966,408 | [N][#C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][F][C][C][O][C][C][Ring1][#Branch1][C][C@H1][Ring1][#C][Ring1][=C][NH1][Ring2][Ring1][#Branch1] |
CCN[C@H](CC)[C@]1(O)COCC[C@@H]1CC | 1,932,268,484 | [C][C][N][C@H1][Branch1][Ring1][C][C][C@][Branch1][C][O][C][O][C][C][C@@H1][Ring1][#Branch1][C][C] |
CC(C)(C)CC[C@H](NC(=O)OC(C)(C)C)[C@H](O)[C@@H]1CCC1(C)C | 1,938,131,446 | [C][C][Branch1][C][C][Branch1][C][C][C][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@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C] |
COc1cc(Cl)c(S(=O)(=O)NC(=O)c2ccc(OCC(N)=O)cc2)cc1OC | 790,823,730 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C] |
C#CCOc1ccc(C(=O)N[C@@H]2CN(C(=O)CC3CC3)C[C@H]2O)cc1 | 1,023,761,079 | [C][#C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Branch1] |
CCCn1nccc1[C@H](O)c1ccoc1 | 69,023,356 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][C@H1][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1] |
Cc1cc(O)ccc1NC(=O)[C@@H]1[C@H]2CC[C@H]1NC2 | 2,045,357,162 | [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C@H1][Ring1][Branch1][N][C][Ring1][=Branch1] |
Cc1ccc([C@@H](N)c2cn(C)cn2)cc1F | 235,871,698 | [C][C][=C][C][=C][Branch1][#C][C@@H1][Branch1][C][N][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][F] |
C[C@@H]1CCC[C@@H]1CC(=O)NC[C@H]1C[C@@H](NC(=O)c2ccnc(F)c2)C1 | 1,702,502,000 | [C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C] |
C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1c[nH]c2nccc-2c1 | 1,796,202,605 | [C][=C][C@@H1][C][C@][Ring1][Ring1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] |
C[C@H]1C[C@@H](C)[C@]1(SCC(=O)N(C)C)C(=O)O | 1,904,790,194 | [C][C@H1][C][C@@H1][Branch1][C][C][C@][Ring1][Branch1][Branch1][N][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O] |
CC1(C)CN[C@@H](CN2CC[C@@H](CO)C23CC3)C1 | 2,016,056,891 | [C][C][Branch1][C][C][C][N][C@@H1][Branch1][P][C][N][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][C][Ring1][Ring1][C][Ring1][S] |
O=C1N[C@@]2(CCSc3ccccc32)C(=O)N1CCc1ccccn1 | 871,709,860 | [O][=C][N][C@@][Branch1][=C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCO[C@H]1CNCC[C@H]1NS(=O)(=O)c1cn(CC)nn1 | 2,146,723,122 | [C][C][O][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][N][=N][Ring1][#Branch1] |
CN1CCC[C@H](N(C)C[C@@H]2CCC(C)(C)O2)C1 | 1,995,735,547 | [C][N][C][C][C][C@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1][C][Ring1][S] |
COC(=O)[C@H]1CCN([C@@H](C)c2nnc(-c3ccc(C)c(C)c3)o2)C1 | 344,355,083 | [C][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][N][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][=N][C][Ring2][Ring1][Ring2] |
O=C(O)CCCC1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)C1 | 2,257,592,049 | [O][=C][Branch1][C][O][C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][Ring1] |
NC[C@@H](C1CC2(CC2)C1)N1CCC[C@H]1CF | 1,986,291,685 | [N][C][C@@H1][Branch1][=N][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][F] |
C=CCCC1(C(=O)N[C@H]2[C@@H]3CN(c4ccc5nnnn5n4)C[C@@H]32)CC1 | 1,093,357,773 | [C][=C][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][=C][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][C][C@@H1][Ring1][=C][Ring1][#C][C][C][Ring2][Ring1][Branch1] |
CCCN(CCNC(=O)C1[C@@H]2CCC[C@@H]12)c1nccnc1C#N | 1,101,117,520 | [C][C][C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N] |
CCN[C@H](C[C@@H]1C[C@@H]1F)[C@@H](O)[C@@](C)(CC)OC | 1,909,013,331 | [C][C][N][C@H1][Branch1][Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][F][C@@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][C][O][C] |
CNC(=S)N(C)NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 | 1,141,838,575 | [C][N][C][=Branch1][C][=S][N][Branch1][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][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] |
Cc1nnc2ccc(N3CCC(Oc4ccccc4F)CC3)nn12 | 631,444,099 | [C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][=N][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] |
CCCCNCCOC[C@](C)(O)C(C)C | 1,908,574,083 | [C][C][C][C][N][C][C][O][C][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C] |
O=C(Nc1cccc(NC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)c1)c1ccoc1 | 623,497,176 | [O][=C][Branch2][Ring2][=Branch2][N][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][#Branch1][C][C][=C][O][C][=Ring1][Branch1] |
CN(CC(F)(F)C(=O)c1ncn2c1CCCC2)C(=O)OC(C)(C)C | 2,252,831,092 | [C][N][Branch2][Ring1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(NCCc1cc(F)ccc1F)c1ccccc1Cn1ccnn1 | 1,539,844,458 | [O][=C][Branch1][S][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][N][=N][Ring1][Branch1] |
N[C@@]12CCC[C@@H]1CN(CC=CCl)C2 | 1,876,405,041 | [N][C@@][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][Branch1][C][C][=C][Cl][C][Ring1][N] |
Nc1c(Br)cc(F)cc1O[C@@H]1C[C@H]2CC[C@@H](N2)[C@@H]1F | 1,905,128,289 | [N][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][O][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][N][Ring1][Branch1][C@@H1][Ring1][Branch2][F] |
CS(=O)(=O)NC1CC(NC(=O)NC[C@@H]2CCN(c3ccc(Br)cc3)C2)C1 | 669,855,711 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N][C][Ring2][Ring1][Branch1] |
C/C=C(/C)C(=O)NCC1(NC(=O)CCc2nccs2)CCCC1 | 1,759,369,521 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#C] |
CC1=CC[C@](C)(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)CC1 | 665,852,739 | [C][C][=C][C][C@][Branch1][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] |
Cc1cccc(OCC(=O)NNC(=O)c2ccc(C(=O)O)[nH]2)c1 | 1,607,858,144 | [C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] |
C[C@@H]1CCC[C@@H](OC[C@H](O)CNOCCF)C1 | 1,941,724,727 | [C][C@@H1][C][C][C][C@@H1][Branch1][=N][O][C][C@H1][Branch1][C][O][C][N][O][C][C][F][C][Ring1][S] |
CCON1CCC(CC(=O)N=[S@](C)(=O)C2CCCCC2)CC1 | 926,027,131 | [C][C][O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][=S@][Branch1][C][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
N#C[C@]1(F)CCN(C(=O)NCc2cccc(-n3cncn3)c2)C1 | 615,539,844 | [N][#C][C@][Branch1][C][F][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][Branch1] |
C[C@H]1C[C@H](C)C1(C(=O)O)N(C)C[C@H]1CCCO1 | 2,305,451,106 | [C][C@H1][C][C@H1][Branch1][C][C][C][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
CC[C@H](C)CC(=O)[C@H](O)[C@H]1NCC[C@H]1C | 1,930,837,519 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][N][C][C][C@H1][Ring1][Branch1][C] |
CN([C@H]1C[C@@H](C(N)=O)C1)S(=O)(=O)C[C@H]1N[C@H]2CC[C@H]1C2 | 2,178,697,131 | [C][N][Branch1][=C][C@H1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][N][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CC(C)(C)OC(=O)NNC(=O)c1ccoc1CC(N)=O | 495,742,928 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Branch1][C][N][=O] |
C[C@@H](CC(=O)N[C@H](C)CN=c1cc[nH]cc1C#N)c1cccnc1 | 1,107,933,976 | [C][C@@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(C)n1cnnc1[C@@]1(O)CCCSCC1 | 2,211,472,684 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][C@@][Branch1][C][O][C][C][C][S][C][C][Ring1][Branch2] |
C[C@H](CN[C@@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32)c1cnn(C)c1 | 2,016,414,845 | [C][C@H1][Branch1][S][C][N][C@@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CC(C)Cc1nc(C(=O)O)cc(=O)n1CC(=O)N1CCOCC1 | 585,955,034 | [C][C][Branch1][C][C][C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
Cc1cc2[nH]c(=O)c(C(=O)N3CCCCC[C@H](NCC#N)C3)cn2n1 | 1,088,398,180 | [C][C][C][=C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Branch1][Branch1][N][C][C][#N][C][Ring1][N][=C][N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][Branch2] |
N[C@H](CC1CC1)C(=O)Nc1ccc(Cl)cn1 | 304,365,538 | [N][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] |
CNC(=O)C(C)(C)Cn1c(-c2cnn(C)c2)nnc1N(C)Cc1ccc([S@@](C)=O)cc1 | 1,769,098,974 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2] |
C1COC[C@]2(C1)C[C@H]2CN1CC2(CSC2)C1 | 1,992,219,979 | [C][C][O][C][C@][Branch1][Ring2][C][Ring1][=Branch1][C][C@H1][Ring1][Ring2][C][N][C][C][Branch1][=Branch1][C][S][C][Ring1][Ring2][C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N2CCC3(CCN(Cc4ccccc4)CC3)CC2)C1 | 1,942,574,943 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#C][N][C][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2] |
BrC[C@@H]1C=CCCN1c1nnc([C@H]2CCOC2)s1 | 2,084,188,825 | [Br][C][C@@H1][C][=C][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][S][Ring1][#Branch2] |
CC(C)OC(=O)NCc1ccc(NC(=O)C(=O)NCCNC(=O)c2ccc(O)cc2)cc1 | 735,192,581 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2] |
CC(C)C[C@H](C)CN(C)CCNC(=O)c1cc2c(nc1O)CCC2 | 1,390,856,390 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][O][C][C][C][Ring1][Branch2] |
C=CCn1cc(C(=O)N2CCCCC[C@H]2c2ncon2)nn1 | 648,859,702 | [C][=C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][N][=C][O][N][=Ring1][Branch1][N][=N][Ring2][Ring1][Ring1] |
CCN(CCCOCc1ccccc1)[C@H]1CC(CC)(CC)CC[C@@H]1N | 2,051,619,706 | [C][C][N][Branch1][=C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C@@H1][Ring1][#Branch2][N] |
CN1C[C@H](CCNC(=O)Cc2ccc(Cl)c(Cl)c2)CC1=O | 927,760,865 | [C][N][C][C@H1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1][=O] |
CCO[C@H](CN1CC[C@@H]2CNC[C@@H]21)C1CC1 | 863,545,327 | [C][C][O][C@H1][Branch1][=C][C][N][C][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][C][C][Ring1][Ring1] |
CCN(CCCNC(=O)[C@H]1C[C@@H]1C)C(=O)[C@H]1Cc2c(Cl)cccc21 | 1,758,516,300 | [C][C][N][Branch1][#C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][=Branch2] |
Cc1ccnc(CNCCN(C)c2ccccn2)c1Br | 2,363,471,096 | [C][C][=C][C][=N][C][Branch1][P][C][N][C][C][N][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C][Br] |
Cn1nncc1[C@H](N)CCC[C@@H]1CC1(F)F | 1,991,008,129 | [C][N][N][=N][C][=C][Ring1][Branch1][C@H1][Branch1][C][N][C][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
CC[C@@H](C(=N)N)N(C)C1CC(SC)C1 | 707,120,051 | [C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=N][N][N][Branch1][C][C][C][C][C][Branch1][Ring1][S][C][C][Ring1][=Branch1] |
O=C(NC[C@H](c1cccs1)N1CCOCC1)C(=O)N1CCC[C@H]1CN1CCCCC1 | 574,044,393 | [O][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][C][C][C][Ring1][=Branch1] |
C[C@@H](NCc1ccncc1Cl)[C@@H](C)NC(=O)COC(C)(C)C | 1,440,772,169 | [C][C@@H1][Branch1][N][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(C(=O)NCCS(=O)(=O)N(C)C)cc1S(=O)(=O)NCc1ccccc1 | 461,639,744 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)c3cnoc3C)cc2O)CC1 | 783,775,235 | [C][C][N][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][=C][Ring1][#C][O][C][C][Ring2][Ring1][=N] |
Cc1ccc2c(CNc3ccc(Oc4cccc(C(F)(F)F)n4)cc3)cc(=O)oc2c1C | 733,996,848 | [C][C][=C][C][=C][C][Branch2][Ring1][P][C][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][=C][Ring1][P][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C][C] |
CN(C(=O)C(N)(CF)CF)c1ccc(F)cc1 | 2,252,802,534 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][N][Branch1][Ring1][C][F][C][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
COC[C@@H](C)[C@@H](C)C(=O)N[C@H]1C[C@@H](NCc2cc(C)ccc2F)C1 | 1,370,635,164 | [C][O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][#C][N][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=C] |
CC[C@H](N=c1cc(NC)cn[nH]1)C(C)C | 1,958,146,654 | [C][C][C@H1][Branch1][=C][N][=C][C][=C][Branch1][Ring1][N][C][C][=N][NH1][Ring1][Branch2][C][Branch1][C][C][C] |
CCC(CC)NC(=O)c1nnc(N2CCN(C)C(=O)C2)n1CC1(C(=O)N(C)C)CCCC1 | 1,764,175,269 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][#C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][N][Ring1][=N][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Ring1][#Branch2] |
Cc1cc(C(=O)NCCC[C@@H](C)NC(=O)c2ccccc2F)ns1 | 1,726,238,840 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][S][Ring2][Ring1][#Branch1] |
COc1cnc([C@H](N)[C@H]2C[C@H]2C2CCC2)nc1 | 2,022,330,282 | [C][O][C][=C][N][=C][Branch1][S][C@H1][Branch1][C][N][C@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2][N][=C][Ring1][#C] |
CC(C)[C@]1(C(=O)c2ccsn2)CCNC1 | 307,666,442 | [C][C][Branch1][C][C][C@][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][N][=Ring1][Branch1][C][C][N][C][Ring1][N] |
CO[C@H]1C[C@H](CBr)N(C(=O)[C@@H]2CCCC(F)(F)C2)C1 | 2,110,902,528 | [C][O][C@H1][C][C@H1][Branch1][Ring1][C][Br][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][C][Ring1][P] |
C[C@H](NC[C@@H]1C[C@H]1C(F)(F)F)C1CNC1 | 925,833,633 | [C][C@H1][Branch1][S][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F][C][C][N][C][Ring1][Ring2] |
CCCN(C[C@@H]1CCCNC1)[C@@H](C)C(=O)OC | 233,071,612 | [C][C][C][N][Branch1][#Branch2][C][C@@H1][C][C][C][N][C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C] |
Cc1cc(C(=O)N[C@@H](C)CN(C)C(=O)[C@H]2CC3CCC2CC3)ccn1 | 1,412,551,738 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Branch2] |
CN(CC1(CO)CC1)[C@H](CN)C(C)(C)C | 1,915,525,330 | [C][N][Branch1][O][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C@H1][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C] |