smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H](N[C@@H]1CCC[C@@H]1[C@@H]1CCCN1)C1CN(C(=O)OC(C)(C)C)C1 | 1,941,175,471 | [C][C@@H1][Branch1][S][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] |
Cc1ccc(CN=[S@@](N)(=O)N(C)C)c(O)c1Br | 2,307,451,510 | [C][C][=C][C][=C][Branch1][#C][C][N][=S@@][Branch1][C][N][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][#C][Br] |
N[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N1CC[C@@H]1C1CCC1 | 2,005,956,491 | [N][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][C][C][C][Ring1][Ring2] |
FC(F)CC1(CNC[C@H]2C=CCN2)CCC1 | 1,983,521,968 | [F][C][Branch1][C][F][C][C][Branch1][O][C][N][C][C@H1][C][=C][C][N][Ring1][Branch1][C][C][C][Ring1][N] |
COc1cccc2sc(NC(=O)[C@@H]3NCC34CCCC4)nc12 | 852,778,684 | [C][O][C][=C][C][=C][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][N][C][C][Ring1][Ring2][C][C][C][C][Ring1][Branch1][=N][C][Ring2][Ring1][Ring2][=Ring1][S] |
CC(C)[C@@H]1NCC[C@@H]1CNC12COC(C)(C1)C2 | 2,246,575,962 | [C][C][Branch1][C][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][C][N][C][C][O][C][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@@H](CN(C)C(=O)C[C@H](C)C1CC1)NC(=O)c1c[nH]c2cccnc12 | 1,405,095,540 | [C][C@@H1][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][N][=C][Ring1][=Branch2][Ring1][=Branch1] |
Cc1cc(N2CC(C)(F)C2)nc(C)c1C(=N)N | 1,944,797,370 | [C][C][=C][C][Branch1][=N][N][C][C][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch1][=N][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=N][N] |
NCCC[C@H]1CCCN1Cc1ccncc1F | 1,946,067,501 | [N][C][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][F] |
Cc1ncc(CN2CC=C(CNC(=O)CC[C@@H]3CCOC3)CC2)s1 | 1,508,200,309 | [C][C][=N][C][=C][Branch2][Ring1][O][C][N][C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][P][S][Ring2][Ring1][#Branch1] |
CC/C(=C\CN(C)C[C@@H](C)CO)C(=O)OC | 688,616,990 | [C][C][/C][=Branch1][=C][=C][\C][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][O][C][=Branch1][C][=O][O][C] |
CC(C)[C@@H]1CCCN1c1nc(C(N)=O)cs1 | 292,419,032 | [C][C][Branch1][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2] |
C[C@H]1CC(=O)N(CCC(C)(C)O)C[C@H](C)O1 | 695,493,705 | [C][C@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C@H1][Branch1][C][C][O][Ring1][#C] |
C[C@H](CC(=O)NC[C@]1(C)CCCN(C(=O)C2CC2)C1)c1ccco1 | 1,454,039,741 | [C][C@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][N][C][=C][C][=C][O][Ring1][Branch1] |
COC1(CC(=O)N[C@@H](C)[C@H](C)NC(=O)c2nnn(C)n2)CCC1 | 1,442,490,116 | [C][O][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch1] |
O=C(NC1CC[C@H]2C[C@@H]2CC1)[C@H]1CCN1 | 1,912,827,851 | [O][=C][Branch1][=C][N][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][Ring1][Branch2][C@H1][C][C][N][Ring1][Ring2] |
CC1(C)C[C@@H](O)CN1c1ccnc(C(=O)O)c1 | 1,949,209,996 | [C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][Ring1][#Branch1][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2] |
CCCN(CCNC(=O)[C@@H]1CCC[C@@H](C)C1)C(=O)c1cccn1C | 1,408,884,031 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C] |
C[C@H]1CN(C)C[C@@H](C)N1CC(C)(F)F | 704,752,378 | [C][C@H1][C][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][Branch2][C][C][Branch1][C][C][Branch1][C][F][F] |
C[C@H]1[C@@H](N(C)[C@@H]2CCC[C@H]2O)C2CCN1CC2 | 1,909,697,656 | [C][C@H1][C@@H1][Branch1][=N][N][Branch1][C][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][C][C][C][N][Ring1][=C][C][C][Ring1][=Branch1] |
Cc1cccc(N(C)Cc2cn(C)cn2)c1CO | 2,076,044,411 | [C][C][=C][C][=C][C][Branch1][S][N][Branch1][C][C][C][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][=C][Ring1][#C][C][O] |
CC(C)(C)OC(=O)N1CCC[C@]2(CCCCN2C(=O)NCCc2cn3c(n2)SCC3)C1 | 1,234,626,772 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@][Branch2][Ring1][=N][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
Cc1ccnc(OC[C@@H]2CC[C@@H]3CNC[C@H]3O2)c1 | 2,260,765,324 | [C][C][=C][C][=N][C][Branch1][S][O][C][C@@H1][C][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][O][Ring1][=Branch2][=C][Ring1][P] |
CCCC[C@@H](CNC(=O)c1n[nH]cc1C)NC(=O)[C@H]1CCCC12CC2 | 1,443,121,294 | [C][C][C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
COC(=O)c1cc(N2C(=O)CN(C3CCCC3)C2=O)cc2[nH]ccc12 | 345,196,060 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][=O][=C][C][NH1][C][=C][C][Ring2][Ring1][Branch1][=Ring1][Branch1] |
CC1(NC(=O)[C@]2(C)CCCN2)CC2(CCC2)C1 | 2,215,351,841 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][S] |
CO[C@@H]1CN(C(=O)C=C(C)C)C[C@H]1NC(=O)CC1(C)CCCCC1 | 1,719,238,414 | [C][O][C@@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][C@H1][Ring1][O][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1] |
CN(C(=O)[C@@H]1CCC[C@@H]1N)C1C[C@H]2C=C[C@H](C1)C2 | 2,257,963,587 | [C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C][C@H1][C][=C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][=Branch1] |
Cc1cc(N(C)C[C@@H]2CCSC2)nc(N)n1 | 718,263,970 | [C][C][=C][C][Branch1][=N][N][Branch1][C][C][C][C@@H1][C][C][S][C][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][#C] |
C[C@@H]1CN(CCOCCC(=N)N)C[C@@H](C)S1 | 385,868,002 | [C][C@@H1][C][N][Branch1][O][C][C][O][C][C][C][=Branch1][C][=N][N][C][C@@H1][Branch1][C][C][S][Ring1][#C] |
CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)N[C@H]1CN(C(=O)C#CC2CC2)CC1(C)C | 1,008,600,016 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C][Ring1][N][Branch1][C][C][C] |
N[C@H]1C[C@@]2([C@@H](O)C=Cc3ccccc3)CO[C@H]1C2 | 2,254,842,496 | [N][C@H1][C][C@@][Branch1][#C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C@H1][Ring1][S][C][Ring1][#C] |
C[C@H]1CCCCN1C(=O)NC1(CN)CCC1 | 1,995,264,845 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][N][C][C][C][Ring1][=Branch1] |
CSc1ccccc1[C@@H](C)NC(=O)NNc1ccccc1S(C)(=O)=O | 800,012,052 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
Cn1cc(C(=O)N2C[C@H](Br)C[C@@H]3CCCC[C@@H]32)cn1 | 2,264,822,073 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][Br][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][O][C][=N][Ring2][Ring1][C] |
CC1=C(C)CN(C[C@@H](N)[C@@H]2CCCO2)CC1 | 1,981,436,245 | [C][C][=C][Branch1][C][C][C][N][Branch1][=N][C][C@@H1][Branch1][C][N][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][#C] |
CSC[C@H](C)N1CC=CCC12CNC2 | 1,930,374,691 | [C][S][C][C@H1][Branch1][C][C][N][C][C][=C][C][C][Ring1][=Branch1][C][N][C][Ring1][Ring2] |
CCc1nnc(OC2CC(NC)C2)s1 | 1,914,838,310 | [C][C][C][=N][N][=C][Branch1][N][O][C][C][C][Branch1][Ring1][N][C][C][Ring1][=Branch1][S][Ring1][N] |
Cc1cc(N)cnc1N[C@H]1C[C@@H]2CNC[C@@H]2C1 | 2,005,678,004 | [C][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][N][C@H1][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
Cc1nc(CCC(=O)N2CC(C)C2)cs1 | 801,254,261 | [C][C][=N][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Ring1][Branch1][=C][S][Ring1][=C] |
CCn1ccnc1CC(=O)CCCCN | 226,368,167 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][C][C][C][C][N] |
C=CCNC(=O)[C@@H](C)N1CCC(NC(=O)[C@@H]2CC2(C)C)CC1 | 1,226,891,644 | [C][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][C][Ring1][=C] |
CCOCc1ccccc1Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)NC)CC1 | 1,516,440,920 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][#Branch2] |
CCNc1nc(Cl)nc(N(C)CC)n1 | 2,598,127 | [C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][Branch1][C][C][C][C][=N][Ring1][O] |
Cc1cc(CNCC[C@H]2[C@@H](C)CCCN2C(=O)c2cccn2C)on1 | 1,691,987,590 | [C][C][C][=C][Branch2][Ring1][N][C][N][C][C][C@H1][C@@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][O][N][=Ring2][Ring1][Branch2] |
O=C1[C@H]2CCC[C@@H]2N1CCOCC1CCC1 | 1,975,469,461 | [O][=C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][Ring1][#Branch1][C][C][O][C][C][C][C][C][Ring1][Ring2] |
Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2cnn(C3CCCCC3)c2C)o1 | 781,306,193 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=N][N][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][O][C][O][Ring2][Ring1][Branch1] |
CC[C@H]1[C@H](O)CCN1c1ccc(C(=N)N)c(C)c1 | 2,260,371,557 | [C][C][C@H1][C@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][Branch1][C][C][=C][Ring1][#Branch2] |
CC(C)[C@H](Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)N1CCC[C@@H](C(N)=O)C1 | 30,802,770 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] |
COCc1cc([C@H](N)CC(C)(C)NC(=O)OC(C)(C)C)nc(C)n1 | 2,012,397,563 | [C][O][C][C][=C][C][Branch2][Ring1][O][C@H1][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] |
CC[C@H](O)[C@H](C)NC(=O)CC[C@H](C)CCNC(=O)OC(C)(C)C | 1,985,047,581 | [C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(Cc1cccc(C(N)=O)c1)C(=O)C[C@]12CCCC[C@H]1C2(F)F | 823,097,927 | [C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][Branch1][C][F][F] |
Cc1ccc(-c2noc([C@H](C)[S@@](=O)Cc3coc(-c4ccc(Cl)cc4)n3)n2)cc1F | 609,244,917 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][O][C][Branch2][Ring1][=C][C@H1][Branch1][C][C][S@@][=Branch1][C][=O][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][F] |
C/N=C(/NCc1ccc(C)s1)N1CCC[C@@H](CC(N)=O)C1 | 261,794,955 | [C][/N][=C][Branch1][=N][/N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2] |
CCN[C@H](Cc1nnn(C)n1)[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C | 716,452,119 | [C][C][N][C@H1][Branch1][N][C][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@H1][Ring1][Ring1][C] |
Cc1c(C(=O)NCc2nc(-c3ccncc3)cs2)sc2nc(C(F)(F)F)ccc12 | 111,225,025 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][N][Ring1][#Branch2] |
CCC(=O)NCCN(CC)C(=O)C[C@@H]1C[C@H]1c1ccc(OC)cc1 | 1,496,619,967 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
CC(C)(C)OC(=O)N1CCC[C@]1(C(=O)O)[C@](C)(O)C1CC2(CC2)C1 | 2,012,411,531 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Branch1][C][C][Branch1][C][O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1] |
COC(=O)c1cc2c(cc1NC(=O)c1nnn(-c3ccc(F)c(F)c3)c1C)OCCCO2 | 1,531,994,783 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Ring1][=N][C][O][C][C][C][O][Ring2][Ring1][#Branch2] |
CC(C)(C)[C@H](C(=O)O)N1CC2(C1)CC2(F)F | 1,914,642,584 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Ring1][Ring2][Branch1][C][F][F] |
Cc1cnc(CS[C@H](C)CCN)nc1 | 692,677,459 | [C][C][=C][N][=C][Branch1][#Branch2][C][S][C@H1][Branch1][C][C][C][C][N][N][=C][Ring1][=N] |
Cc1cc(CN[C@@H]2CC[C@H](CNC(=O)Cc3ccon3)C2)cs1 | 1,440,373,070 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C@@H1][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][#C][=C][S][Ring2][Ring1][=Branch1] |
CC1(C)CN(C2CN([C@H]3CCN(S(C)(=O)=O)C3)C2)C1=O | 2,182,224,908 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C@H1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][C][Ring1][=N][C][Ring2][Ring1][C][=O] |
CCOC(=O)[C@@H]1C2CCC(CC2)N1C(=O)/C=C/c1scnc1C | 1,460,324,965 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Ring1][Branch2][C][=Branch1][C][=O][/C][=C][/C][S][C][=N][C][=Ring1][Branch1][C] |
CNC[C@@]1(CC2(O)CC(C)(C)C2)CO[C@H](C)C1 | 1,997,152,501 | [C][N][C][C@@][Branch1][P][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][O][C@H1][Branch1][C][C][C][Ring1][=C] |
CCC1(C(=O)N2CCO[C@@H]3C[C@H](CBr)C[C@@H]32)CCC1 | 2,135,053,334 | [C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][C@H1][Branch1][Ring1][C][Br][C][C@@H1][Ring1][#Branch1][Ring1][O][C][C][C][Ring1][P] |
FC(F)COCC[C@@H]1[C@H]2C[C@@H]3CN[C@@H]1[C@H]3C2 | 1,905,389,553 | [F][C][Branch1][C][F][C][O][C][C][C@@H1][C@H1][C][C@@H1][C][N][C@@H1][Ring1][#Branch1][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
CC[C@H](SC)C(=O)NC[C@H](CC(=O)O[C@@H]1CCOC1)CC(C)C | 1,434,127,241 | [C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=C][C][C][=Branch1][C][=O][O][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Branch1][C][C][C] |
COc1cccc(-c2nnc(N3CCC(CC(=O)N(C)C)CC3)n2C[C@@]2(O)CCOC2)c1 | 1,315,558,554 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][N][Ring1][P][C][C@@][Branch1][C][O][C][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][=C] |
CN(CCn1cccn1)[C@@H]1CC[C@H]2CNC[C@@H]2C1 | 707,552,959 | [C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C@@H1][C][C][C@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2] |
O=C(N[C@H]1CC(=O)N(c2ccc(F)cc2)C1)c1cc(=O)c2cc(Br)ccc2o1 | 1,890,713,404 | [O][=C][Branch2][Ring1][=Branch2][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][N] |
CC/C=C/CCNC[C@@H]1CCCCN1C(=O)[C@H]1CCc2n[nH]cc2C1 | 1,328,661,753 | [C][C][/C][=C][/C][C][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][Ring1][=Branch2] |
COC(=O)[C@@H](NCC(=O)N1CCN(Cc2cccc(C)c2)CC1)c1ccc(OC)c(O)c1 | 473,113,508 | [C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=N][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2] |
CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@@H]3CCOC3)n2CC(C)(C)CN(C)C)CC1 | 1,708,635,897 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][C][Ring2][Ring1][Branch2] |
CC1(C(=O)NC[C@H](CO)Nc2ncc(C#N)cc2F)CCC1 | 1,122,349,435 | [C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][C][C][Ring2][Ring1][Branch1] |
N[C@@H]1C[C@H]2[C@@H](C1)[C@@H]2[C@H](O)C[C@]12CCC[C@@H]1C2 | 1,988,909,599 | [N][C@@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][Ring2][C@H1][Branch1][C][O][C][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CN(C)[C@H]1CCOc2c(NC(=O)[C@H]3CSCCS3)cccc21 | 790,233,109 | [C][N][Branch1][C][C][C@H1][C][C][O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][S][C][C][S][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1] |
C[C@H](C#N)CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 | 171,841,670 | [C][C@H1][Branch1][Ring1][C][#N][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCN1CCC[C@H]1CN(C)[C@@H]1CC[C@@H]1C(=O)O | 129,522,241 | [C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O] |
C[C@H]1C[C@@H](C(=O)NCCCCCCNC(=O)C2CCCC2)CCO1 | 1,687,125,709 | [C][C@H1][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][O][Ring2][Ring1][#Branch1] |
COC[C@@]1(C(=O)N(C)CCOc2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)C1 | 1,354,347,938 | [C][O][C][C@@][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2] |
CCCC[C@H](NC)C1(O)CC(OC)C1 | 1,929,474,445 | [C][C][C][C][C@H1][Branch1][Ring1][N][C][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1] |
CCCn1cccc1C=NNc1ccccc1S(N)(=O)=O | 773,120,361 | [C][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O] |
CC(C)=CC(=O)N[C@H]1CCCN(Cc2nc(CCC(C)C)no2)C1 | 1,566,615,425 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][=N][O][Ring1][#Branch2][C][Ring1][P] |
CCN(Cc1ncnc(C)c1C)C[C@@H](C)O | 1,995,082,930 | [C][C][N][Branch1][=C][C][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C@@H1][Branch1][C][C][O] |
CC1(C)CN(CCCn2cccn2)[C@@H]2COC[C@H]21 | 2,028,749,953 | [C][C][Branch1][C][C][C][N][Branch1][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C@@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][P] |
COc1cc(CCCNC(=O)[C@@H]2CCC[C@@H]3C[C@@H]32)cc(OC)c1O | 622,270,492 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O] |
CCOc1nc(=N)nc(N[C@@]2(C)CC=CCC2)[nH]1 | 2,053,458,161 | [C][C][O][C][=N][C][=Branch1][C][=N][N][=C][Branch1][=N][N][C@@][Branch1][C][C][C][C][=C][C][C][Ring1][#Branch1][NH1][Ring1][#C] |
CCOC(=O)N[C@H]1CCCN(C(=O)C(=O)Nc2cc(C(=O)OC)cc(OC)c2OC)C1 | 743,892,008 | [C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C][C][Ring2][Ring1][=Branch2] |
Clc1cccc(C#CCSc2nsnc2C23CN4C[C@@H]2[C@H]3C4)c1 | 100,829,427 | [Cl][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][#C][C][S][C][=N][S][N][=C][Ring1][Branch1][C][C][N][C][C@@H1][Ring1][Branch1][C@H1][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] |
CCN(C)CCC(=O)NC/C=C/CNC(=O)c1cnn(C)n1 | 1,721,889,657 | [C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1] |
CC[C@@H](NC[C@H]1C[C@@H](O)C1)[C@H]1CCCOC1 | 872,091,104 | [C][C][C@@H1][Branch1][N][N][C][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C@H1][C][C][C][O][C][Ring1][=Branch1] |
C#CCC[C@@H](O)CNC(=O)Nc1ccc(C)c(C(=O)OC)c1 | 799,219,936 | [C][#C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O] |
Clc1nccc(NC23CCN(CC2)C3)n1 | 715,548,679 | [Cl][C][=N][C][=C][C][Branch1][#C][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][=N][Ring1][=C] |
CN[C@@H](CCN1CCC[C@H](O)C1)c1ccccc1Br | 54,021,685 | [C][N][C@@H1][Branch1][=C][C][C][N][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
O[C@]1(C2C[C@@H]3C[C@H]3C2)CCN2CCC[C@@H]21 | 1,959,823,368 | [O][C@][Branch1][O][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C][N][C][C][C][C@@H1][Ring1][Branch1][Ring1][=C] |
C[C@H]1[C@@H](O)CCN1[C@]1(C(=O)O)CCC[C@H]2C[C@H]21 | 2,305,409,712 | [C][C@H1][C@@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch2] |
Cc1cc(C)nc(C(=O)N2CC(CNC(=O)[C@]3(C)CCC[C@H]3C)C2)c1 | 1,374,901,079 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2] |
C[C@H]1C(CN=c2cc(Cl)nc[nH]2)[C@@H]1C | 1,955,692,846 | [C][C@H1][C][Branch1][=C][C][N][=C][C][=C][Branch1][C][Cl][N][=C][NH1][Ring1][#Branch1][C@@H1][Ring1][N][C] |
CCC(O)(CC)CNC(=O)[C@H](N)CC=C(C)C | 720,324,714 | [C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][=C][Branch1][C][C][C] |