smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCC[C@@H](C)CC(=O)N(C)Cc1cc(Br)ccc1Cl | 1,537,140,889 | [C][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] |
C[C@@H]1CC(NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)C[C@@H](C)N1C | 1,969,200,105 | [C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C@@H1][Branch1][C][C][N][Ring2][Ring1][Branch1][C] |
CCOC(=O)C1(CCC2(O)CC2)CCN(C(=O)OC(C)(C)C)CC1 | 2,007,929,766 | [C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][C][Branch1][C][O][C][C][Ring1][Ring2][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] |
Cc1nn(C)c([C@@H](OCCCN)[C@@H]2CC2(F)F)c1Br | 2,276,160,941 | [C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][C][C@@H1][Branch1][=Branch1][O][C][C][C][N][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][=C][Ring1][P][Br] |
Cc1cccnc1[C@H](O)[C@H](CP(C)(C)=O)NC(=O)OC(C)(C)C | 1,899,541,541 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][P][Branch1][C][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCC[C@@]1(O)CCN(C[C@H]2NCC2(C)C)C1 | 1,937,987,720 | [C][C][C][C@@][Branch1][C][O][C][C][N][Branch1][N][C][C@H1][N][C][C][Ring1][Ring2][Branch1][C][C][C][C][Ring1][=N] |
CCN(CCNC(=O)/C=C(\C)C1CC1)C(=O)c1cc2cnccc2o1 | 1,528,767,019 | [C][C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
O=C(C[C@@H]1CCCOC1)NC[C@H](CO)NC(=O)Cc1cc[nH]n1 | 1,395,731,534 | [O][=C][Branch1][#Branch2][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][=C][NH1][N][=Ring1][Branch1] |
CCc1c[nH]c(=NC)[nH]c1=N[C@@H]1CCC[C@@H]1F | 1,909,590,850 | [C][C][C][=C][NH1][C][=Branch1][Ring1][=N][C][NH1][C][Ring1][Branch2][=N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][F] |
CCc1nc([C@H](COC)NC)sc1C | 379,521,367 | [C][C][C][N][=C][Branch1][=Branch2][C@H1][Branch1][Ring2][C][O][C][N][C][S][C][=Ring1][O][C] |
CN[C@H](CCCOC)C1(O)C[C@H]2C=C[C@@H](C2)C1 | 2,249,270,997 | [C][N][C@H1][Branch1][=Branch1][C][C][C][O][C][C][Branch1][C][O][C][C@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][=Branch2] |
CC(C)(O)CCNC(C(=O)O)(C1CC1)C1CC1 | 2,208,738,055 | [C][C][Branch1][C][C][Branch1][C][O][C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
CO[C@H](C)c1nc(C)c(C(=O)N(Cc2ccccc2)C(C)(C)C)s1 | 185,547,919 | [C][O][C@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][Ring2] |
O[C@H](C[C@@H]1CC[C@H](F)C1)[C@@H]1CCN[C@H]2C[C@H]21 | 1,902,989,036 | [O][C@H1][Branch1][N][C][C@@H1][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1][C@@H1][C][C][N][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
C=CCCN1C[C@H]2[C@H](NC(=O)[C@@H](CC(C)C)NC(C)=O)[C@H]2C1 | 1,115,148,909 | [C][=C][C][C][N][C][C@H1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O][C@H1][Ring1][#C][C][Ring2][Ring1][C] |
O=C1N[C@@H]([C@H](O)c2ccncc2)C(=O)N1c1ccc2c(c1)C=CCCC2 | 927,255,293 | [O][=C][N][C@@H1][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][C][C][Ring1][Branch2] |
COCCOCCS(=O)(=O)C[C@@H]1CC[C@@H]2CNC[C@H]2O1 | 2,289,206,089 | [C][O][C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][O][Ring1][=Branch2] |
CC(C)(C)/C=C/C(=O)NC1CN(C(=O)c2ccc(C(F)F)nc2)C1 | 1,356,750,093 | [C][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][Ring1][=Branch2][C][Ring1][#C] |
O=C1CCCC[C@@H]1[C@H]1CCCCCN1C(=O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1 | 552,326,352 | [O][=C][C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][#C] |
Cc1ccc(F)c(CNCC[C@H]2CCCN(C(=O)[C@@H]3CCOC3)C2)c1 | 1,481,969,295 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][C][N][C][C][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=N][=C][Ring2][Ring1][Branch2] |
CN(C[C@@H]1CC2(CC2)CO1)C1[C@H]2CNC[C@H]1C2 | 2,249,559,882 | [C][N][Branch1][#C][C][C@@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][Ring1][#Branch1][C][C@H1][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch1] |
Cc1ccnn1CC(=O)N[C@@H](C)[C@H](C)NCC(=O)NC1CC1 | 1,377,860,976 | [C][C][=C][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
COCc1nccn1[C@@H]1CCC[C@H](O)[C@H]1C | 1,985,650,530 | [C][O][C][C][=N][C][=C][N][Ring1][Branch1][C@@H1][C][C][C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][C] |
CC=C(C)[C@H](NCC)[C@@H](CNC(=O)OC(C)(C)C)CC1CCCC1 | 2,007,857,664 | [C][C][=C][Branch1][C][C][C@H1][Branch1][Ring2][N][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][Branch1] |
CC[C@@H](CC(=O)N1CC[C@@H]1CN(C)C(=O)CCCOC)C(C)(C)C | 1,719,375,194 | [C][C][C@@H1][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][O][C][C][Branch1][C][C][Branch1][C][C][C] |
COC(=O)C1(CN2CC[C@H](C)C2)CCOCC1 | 2,216,851,161 | [C][O][C][=Branch1][C][=O][C][Branch1][N][C][N][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][O][C][C][Ring1][=N] |
CC[C@H]1CCOCC[C@H]1NCC1CNC1 | 1,960,267,480 | [C][C][C@H1][C][C][O][C][C][C@H1][Ring1][#Branch1][N][C][C][C][N][C][Ring1][Ring2] |
C[C@H]1CCCC[C@H]1CC(=O)NC1(CNC(=O)c2cc[nH]n2)CCCC1 | 1,499,503,812 | [C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][C][C][Ring1][=C] |
CC(C)(C)OC(=O)NC[C@H]1CCC[C@@H]1NS(=O)(=O)c1cc(Br)cs1 | 2,006,263,111 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
CC(C)CCN[C@@H]1CC[C@]12C[C@@H]2C(=O)O | 1,961,666,240 | [C][C][Branch1][C][C][C][C][N][C@@H1][C][C][C@][Ring1][Ring2][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O] |
C=CCSCCn1c(-c2ccc[nH]2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 | 1,690,740,419 | [C][=C][C][S][C][C][N][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][N][Branch1][#C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=C] |
CN[C@H]1[C@@H](n2ccnc2C)COCC12CCC2 | 1,945,558,752 | [C][N][C@H1][C@@H1][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][O][C][C][Ring1][N][C][C][C][Ring1][Ring2] |
CC(C)N1CCC(N)(c2nncs2)CC1 | 1,928,271,609 | [C][C][Branch1][C][C][N][C][C][C][Branch1][C][N][Branch1][Branch2][C][=N][N][=C][S][Ring1][Branch1][C][C][Ring1][N] |
C=CCCN1CCCCC[C@@H]1CNC(=O)c1cnn(C)c1OC | 969,129,926 | [C][=C][C][C][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][C] |
C/C=C/C=C\C(=O)N1CCC[C@H](NCC)C1 | 721,696,500 | [C][/C][=C][/C][=C][\C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Ring2][N][C][C][C][Ring1][=Branch2] |
CN1CC[C@@](C)(N2CCCNC(C)(C)C2)C1 | 716,551,203 | [C][N][C][C][C@@][Branch1][C][C][Branch1][S][N][C][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][#C] |
COc1cnc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cncc(F)c4)C[C@@H]32)c(F)c1 | 1,785,736,576 | [C][O][C][=C][N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@@H1][Ring1][#C][Ring2][Ring1][C][C][Branch1][C][F][=C][Ring2][Ring1][=N] |
Cc1c(N(C)[C@@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)ccnc1CN | 2,084,835,995 | [C][C][=C][Branch2][Ring1][C][N][Branch1][C][C][C@@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][=C][N][=C][Ring1][#C][C][N] |
CC[C@@H](F)C(=O)NC[C@H]1CCCCCN1c1cncc(C#N)n1 | 1,114,375,406 | [C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
Cn1ncc(CN)c1[C@@H](O)C[C@H]1CC[C@@H]2C[C@@H]2C1 | 2,309,149,361 | [C][N][N][=C][C][Branch1][Ring1][C][N][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][C@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
CCc1nc2c(C(=O)N[C@@H](C)c3nc4ccccc4[nH]3)ccnc2[nH]1 | 1,643,195,892 | [C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1] |
C[C@@H]1CCn2ncc(C(=O)N3CC(F)C3)c2C1 | 335,513,905 | [C][C@@H1][C][C][N][N][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][C][Ring1][Branch1][=C][Ring1][N][C][Ring1][S] |
O=C(NCC1CC1)c1cc(Cl)ns1 | 306,737,889 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=N][S][Ring1][=Branch1] |
CC[C@@H](CNC(=O)[C@@H](CC)SC)NC(=O)c1csc(C)c1 | 1,432,647,011 | [C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][S][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1] |
CNCCCNC[C@@H]1CC12CCOCC2 | 709,691,991 | [C][N][C][C][C][N][C][C@@H1][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1] |
CCOC(=O)C(=O)NC1CCC(CC)CC1 | 42,583,171 | [C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch2] |
CNC(=O)C1(C(=O)NC[C@@H](O)CN(C)C(=O)CC2CC2)CC1 | 1,511,469,109 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][C] |
CCn1nc(C(=O)N[C@@H]2CCc3nc(NC(=O)c4cc(O)nc(O)n4)sc3C2)cc1C | 1,817,103,963 | [C][C][N][N][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2][S][C][=Ring1][S][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N][C] |
COC12CC([C@]3(N)CCN4CCCC[C@H]43)(C1)C2 | 2,304,498,522 | [C][O][C][C][C][Branch1][P][C@][Branch1][C][N][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][Branch1][Ring2][C][Ring1][=C][C][Ring1][#C] |
C[C@H]1CCO[C@@H]1CC(=O)NCC1(N)CCCC1 | 1,951,111,370 | [C][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][C][C][C][C][Ring1][=Branch1] |
C[C@H](CN)NCC1([C@@H]2CCCO2)CCC1 | 1,927,870,575 | [C][C@H1][Branch1][Ring1][C][N][N][C][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][=Branch2] |
O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N[C@H](c1ccc(Cl)cc1)C1CCC1 | 517,858,924 | [O][=C][Branch2][Ring1][Branch2][C][C][C][=N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][Ring1][=N][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring2] |
COc1cccc([C@H](COCC(C)C)NN)c1 | 2,001,151,879 | [C][O][C][=C][C][=C][C][Branch1][=C][C@H1][Branch1][=Branch2][C][O][C][C][Branch1][C][C][C][N][N][=C][Ring1][#C] |
CCN(CCNC(=O)C1=CCCC1)[C@@H](C)C(=O)N(C)C1CCCCC1 | 1,492,933,590 | [C][C][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
CC[C@H](CNc1nccnc1C)C(=O)O | 214,376,483 | [C][C][C@H1][Branch1][N][C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O] |
O=C(N[C@H]1CCC[C@@H]1CCO)[C@@H]1[C@H]2CCC[C@H]21 | 2,002,158,801 | [O][=C][Branch1][N][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
CCN([C@@H]1CCNC1=O)S(=O)(=O)c1cccc(S(F)(F)(F)(F)F)c1 | 282,607,415 | [C][C][N][Branch1][=Branch2][C@@H1][C][C][N][C][Ring1][Branch1][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][S][Branch1][C][F][Branch1][C][F][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N] |
C=CCCN(C)[C@H]1CCN(C(=O)[C@H](CC(=C)C)NC(C)=O)C1 | 1,192,696,871 | [C][=C][C][C][N][Branch1][C][C][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=C][C][N][C][Branch1][C][C][=O][C][Ring1][S] |
CCc1oncc1C(=O)NC[C@@H](C)N(C)C(=O)[C@H]1CCC=CCCC1 | 1,725,976,347 | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][C][C][Ring1][Branch2] |
C1C[C@H](NC[C@@H]2C[C@@H]3CNC[C@@H]32)C2CC1C2 | 1,896,472,039 | [C][C][C@H1][Branch1][=C][N][C][C@@H1][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C][C][C][Ring1][#C][C][Ring1][Ring2] |
CC[C@H]1C[C@@H]1CC(=O)N[C@@H]1C[C@H](CN)[C@H]2C[C@@H]12 | 2,303,579,811 | [C][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][Ring1][C][N][C@H1][C][C@@H1][Ring1][Branch2][Ring1][Ring1] |
NC(=O)c1cnc(NC(=O)c2sccc2SC(F)F)s1 | 107,104,918 | [N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][C][Branch1][C][F][F][S][Ring1][P] |
O=C(NC[C@H]1CC[C@@H](C(F)(F)F)O1)c1cc(F)cc2nccnc12 | 927,584,057 | [O][=C][Branch2][Ring1][Ring2][N][C][C@H1][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][C][=N][C][=C][N][=C][Ring1][O][Ring1][=Branch1] |
CC1(C)CCO[C@@H](CNc2cc(Cl)cc(Br)c2)C1 | 2,254,404,469 | [C][C][Branch1][C][C][C][C][O][C@@H1][Branch1][P][C][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][P] |
CN(CCNC(=O)[C@@H]1CC[C@@H]1C(N)=O)C(=O)c1n[nH]cc1F | 1,387,959,341 | [C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][F] |
NCc1cnccc1N1CCC[C@H]1C1(O)CC1 | 2,013,921,993 | [N][C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][C][C][Ring1][Ring2] |
CC[C@H]1COC[C@H]1N(C)C1=NCCN1CC | 1,905,080,123 | [C][C][C@H1][C][O][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C][=N][C][C][N][Ring1][Branch1][C][C] |
Fc1ccc(CNCc2ccc(Oc3ccccc3C(F)(F)F)nc2)c2ncccc12 | 532,346,695 | [F][C][=C][C][=C][Branch2][Ring1][S][C][N][C][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][P][C][=N][C][=C][C][=C][Ring2][Ring1][=C][Ring1][=Branch1] |
O=C(O)c1ncccc1N1CC[C@H]2COCC[C@H]21 | 2,028,387,338 | [O][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][Ring1][=Branch2] |
CCC[C@@H](CNC[C@@H]1COC2CC1C2)NC | 2,210,726,710 | [C][C][C][C@@H1][Branch1][#C][C][N][C][C@@H1][C][O][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][N][C] |
CO[C@@H]1C[C@H](C)CC[C@@H]1N(C)CC(C)(C)N | 1,977,469,507 | [C][O][C@@H1][C][C@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N] |
CO[C@@H]1C[C@@H]2C[C@H](NC[C@H](N)CC(F)F)[C@@H]2C1 | 1,909,326,019 | [C][O][C@@H1][C][C@@H1][C][C@H1][Branch1][=N][N][C][C@H1][Branch1][C][N][C][C][Branch1][C][F][F][C@@H1][Ring1][N][C][Ring1][#C] |
CCOc1cccc([C@H](NN)[C@]2(C)C[C@H]2F)n1 | 2,003,165,687 | [C][C][O][C][=C][C][=C][C][Branch1][#C][C@H1][Branch1][Ring1][N][N][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][F][=N][Ring1][=C] |
CC(C)(C)OC(=O)N1CC[C@H](NC(=O)NCCOC(F)(F)C(F)(F)F)C12CCC2 | 1,682,733,372 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring2] |
COc1cccc([C@H](CNC(=O)N2CCO[C@H](COc3ccccc3)C2)N2CCCC2)c1 | 478,462,220 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=C] |
Cc1cccc(-c2ncccc2C(=O)N2CCCC[C@H]2c2cc(NC(=O)C(C)(C)C)n[nH]2)c1 | 1,816,829,660 | [C][C][=C][C][=C][C][Branch2][Ring2][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][N][=C][Ring2][Ring1][S] |
CC[C@]1([C@H](O)Cc2nccs2)CCCN1 | 696,706,864 | [C][C][C@][Branch1][=N][C@H1][Branch1][C][O][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][N][Ring1][=N] |
C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCC[C@H](C(=O)N(C)C)C1 | 562,299,927 | [C][=C][Branch1][C][C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O] |
CCN(CCC#N)C(=O)CN1CC[C@@H]1CNC(=O)c1ccncc1 | 1,498,914,226 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] |
C=CCCC(=O)N(CC)C1CN(C(=O)C[C@H]2CCCOC2)C1 | 1,079,473,920 | [C][=C][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][Ring1][=N] |
CCc1nc(C)cc(N2C[C@@H]3C[C@H](C2)C3O)n1 | 1,965,541,246 | [C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][#C][N][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Branch1][O][=N][Ring1][#C] |
CN[C@@H](c1cnn(C)c1)c1csc2cncn12 | 1,946,003,036 | [C][N][C@@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][S][C][=C][N][=C][N][Ring1][Branch2][Ring1][Branch1] |
COC(=O)[C@@H]1CC[C@H](C(=O)Nc2cc([C@H]3CCCCN3C(=O)c3cc[n+]([O-])cc3)[nH]n2)C1 | 1,814,866,204 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][NH1][N][=Ring2][Ring1][Ring2][C][Ring2][Ring1][N] |
COc1ccc(C(=O)N[C@H](C(=O)N2CC(n3cc([C@@H](C)O)nn3)C2)c2ccccc2)cc1 | 779,560,642 | [C][O][C][=C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][#C][N][C][=C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=N][Ring1][Branch2][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] |
Oc1cc(F)cc(CN[C@H]2COC[C@H]2F)c1 | 1,989,320,135 | [O][C][=C][C][Branch1][C][F][=C][C][Branch1][O][C][N][C@H1][C][O][C][C@H1][Ring1][Branch1][F][=C][Ring1][#C] |
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O | 23,079,993 | [C][C@][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][N][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][#C][=O] |
CC[C@@H]1[C@@H](NC(=O)CCCC(C)=O)CCN1C(=O)[C@H]1CCC1(C)C | 1,429,188,943 | [C][C][C@@H1][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=O][C][C][N][Ring1][=C][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C] |
CCOc1ccc(NC(=O)c2nc(N)nc(N(C)C)n2)cc1S(=O)(=O)N(CC)CC | 521,479,847 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C] |
CC1(C)COC[C@@H](N2C[C@H]3C[C@H]3C2(C)C)[C@H]1N | 2,298,465,053 | [C][C][Branch1][C][C][C][O][C][C@@H1][Branch1][#C][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][Branch1][C][C][C][C@H1][Ring1][#C][N] |
Cc1ccc(C2CC2)c(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)c1 | 644,628,424 | [C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][C][Ring1][N][=C][Ring2][Ring1][#Branch1] |
CC(C)[C@@H](NC[C@H]1NC(=O)CC1(C)C)C1CC1 | 1,942,074,653 | [C][C][Branch1][C][C][C@@H1][Branch1][P][N][C][C@H1][N][C][=Branch1][C][=O][C][C][Ring1][=Branch1][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
COC(=O)CCNC(=O)c1ccc(NC(=O)C(=O)NC2(c3nccs3)CCCC2)cc1 | 558,536,051 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] |
CCCn1ccnc1CN(C)[C@@H]1C[C@@H]2NCC[C@H]21 | 2,037,228,475 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C@@H1][C][C@@H1][N][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1] |
COc1ccc(OCc2ccncc2)c(CN)n1 | 2,317,867,891 | [C][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][N][=N][Ring1][S] |
COC(=O)c1nccc(N2CC[C@](F)(c3cc(C)cc(F)c3)C2)n1 | 596,226,415 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][C][Branch2][Ring1][O][N][C][C][C@][Branch1][C][F][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C][=N][Ring2][Ring1][Ring2] |
C[C@]1([C@@H]2CCCNC2)N[C@H](CC2CC2)CO1 | 1,937,288,164 | [C][C@][Branch1][=Branch2][C@@H1][C][C][C][N][C][Ring1][=Branch1][N][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][O][Ring1][#C] |
CCC[C@@](C)(CN)[C@@H](O)c1cnsn1 | 1,956,428,164 | [C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C][C][=N][S][N][=Ring1][Branch1] |
Cc1noc(COc2ccc(NC(=O)c3ccc(-c4cc(F)c(F)c(F)c4)cc3)cc2)n1 | 741,933,541 | [C][C][=N][O][C][Branch2][Ring2][S][C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][#C] |
NC[C@H]1C[C@@H](C(F)(F)F)CCN1C(=O)c1csc(Cl)n1 | 2,163,847,231 | [N][C][C@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][Cl][=N][Ring1][=Branch1] |
CSc1nnc(CCCN[C@H](C)c2cc(C)c(Br)s2)n1CC(C)C | 511,990,925 | [C][S][C][=N][N][=C][Branch2][Ring1][=Branch1][C][C][C][N][C@H1][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][S][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][Branch1][C][C][C] |