smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(C[C@@H]1C(=O)Nc2ccccc21)NNC(=O)NCC1CC1 | 748,719,074 | [O][=C][Branch2][Ring1][C][C][C@@H1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] |
O=C(Nc1nccn1Cc1ccccc1Cl)c1sc(-c2ccccc2)nc1C(F)F | 677,767,937 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][Branch1][C][F][F] |
CCc1nn(C)c([C@H](NC)[C@H](O)[C@H]2CCC[C@H]2NC(=O)OC(C)(C)C)c1Br | 2,367,034,517 | [C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][#C][C@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][O][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][Br] |
CCCC[C@](C)(NC[C@@]1(O)CCCN(Cc2ccccc2)C1)C(=O)O | 2,325,443,510 | [C][C][C][C][C@][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][C@@][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][=Branch1][C][=O][O] |
CO[C@@H]1CCCCC[C@H]1N=[S@@](N)(=O)C1CC1 | 1,895,194,461 | [C][O][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][=S@@][Branch1][C][N][=Branch1][C][=O][C][C][C][Ring1][Ring1] |
CCC(=CC(=O)N1C[C@H]2CC[C@H]1[C@H](NC(=O)c1ccon1)C2)CC | 1,289,215,160 | [C][C][C][=Branch2][Ring1][S][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][=C][C][C] |
COC[C@](O)(CCCN)CCc1ccc(OC)cc1Br | 2,364,866,033 | [C][O][C][C@][Branch1][C][O][Branch1][Branch1][C][C][C][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Br] |
c1nnc2n1C[C@H](N[C@@H]1C[C@@H]3C[C@H]1[C@@H]1C[C@H]31)CC2 | 2,309,603,389 | [C][=N][N][=C][N][Ring1][Branch1][C][C@H1][Branch1][S][N][C@@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][C][Ring1][#C] |
Cc1ccc(O[C@@H](C)CNC(=O)N[C@H]2C[C@@H]3OC(C)(C)O[C@@H]3C2)cc1 | 920,648,225 | [C][C][=C][C][=C][Branch2][Ring1][#C][O][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C@@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] |
CCN(Cc1ccccc1)c1ccc(C(=O)N2CCC[C@@H](CS(=O)(=O)NC)C2)cc1 | 1,642,054,571 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] |
N#Cc1c(F)cnc(OC(F)(F)F)c1CN | 396,121,911 | [N][#C][C][=C][Branch1][C][F][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][N] |
Cc1nn(C)cc1NC[C@@]1(CN)CC12CCC2 | 1,999,062,962 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][C@@][Branch1][Ring1][C][N][C][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
Cc1nc[nH]c1-c1nc(C(=O)O)cs1 | 74,156,983 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][S][Ring1][Branch2] |
COC(=O)[C@@H]1c2ccccc2OC(=O)N1C | 260,616,898 | [C][O][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][O][C] |
C[C@@H]1[C@@H](C(=O)N2CCCC23CN(C(=O)[C@H]2CCC(=O)NC2)C3)CCN1C(=O)OC(C)(C)C | 1,847,160,884 | [C][C@@H1][C@@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][Ring1][=N][C][C][N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1c2cnn(C3CC3)c(=O)c2c(C)n1C | 634,618,532 | [C][C][=C][C][=N][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][Branch1][C][C][N][Ring1][=C][C] |
C[C@@]1(C2CC2)CN(c2cccnc2N)CCO1 | 709,923,448 | [C][C@@][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][N][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][Ring1][S] |
CCn1ccnc1C[C@@H](N)[C@@H](O)[C@@H]1C[C@H]1C1CC1 | 2,311,451,774 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1] |
Cc1cc(F)ccc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)n1ccccc1=O | 1,797,938,884 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][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@H1][Branch1][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] |
C[C@@H](O)C1CN(C[C@@H]2CCC(C)(C)[C@H]2N)C1 | 719,811,332 | [C][C@@H1][Branch1][C][O][C][C][N][Branch1][S][C][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch1][N][C][Ring1][=N] |
C[C@H]1C[C@@H]1C(=O)NCCC1=CCN(C(=O)c2cccc(F)c2)CC1 | 1,489,020,658 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C] |
COc1ccccc1-c1nnc(N2CCC(CC(N)=O)CC2)n1Cc1ccc(Cl)nc1 | 1,504,381,576 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][P][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][N][Ring1][#C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1] |
CCCCNC(=O)c1ccc(N)cc1OC | 122,966,864 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][C] |
O=C(O)[C@@]1(NCc2ncco2)C[C@@H]2CC[C@H]1C2 | 2,305,937,754 | [O][=C][Branch1][C][O][C@@][Branch1][#Branch2][N][C][C][=N][C][=C][O][Ring1][Branch1][C][C@@H1][C][C][C@H1][Ring1][=N][C][Ring1][Branch1] |
C[C@H](O)CN(Cc1c(N)cc(F)cc1Br)C1CCC1 | 2,343,725,598 | [C][C@H1][Branch1][C][O][C][N][Branch1][P][C][C][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br][C][C][C][C][Ring1][Ring2] |
Cc1ccc(F)c([C@H](N)[C@@](C)(O)C2CC2)n1 | 2,212,016,526 | [C][C][=C][C][=C][Branch1][C][F][C][Branch1][P][C@H1][Branch1][C][N][C@@][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][=N][Ring1][#C] |
FC(F)(F)CCCN[C@H]1C[C@H]2CN[C@H]1C2 | 1,934,666,957 | [F][C][Branch1][C][F][Branch1][C][F][C][C][C][N][C@H1][C][C@H1][C][N][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CCCN(C(=O)C1CCN(C(=O)COc2ccccc2)CC1)[C@H](C)c1cc2ccccc2o1 | 507,466,462 | [C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
CC1CCN(CCOC[C@H]2CC[C@@H](N)C2)CC1 | 723,481,007 | [C][C][C][C][N][Branch1][#C][C][C][O][C][C@H1][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][C][C][Ring1][S] |
CC[C@H](NN)c1cnn(C)c1Br | 307,284,838 | [C][C][C@H1][Branch1][Ring1][N][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Br] |
C=CCC[C@@H](C)N1C[C@H]2CC[C@H]1CN2C(=O)CCc1nc[nH]n1 | 1,755,394,086 | [C][=C][C][C][C@@H1][Branch1][C][C][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][=C][NH1][N][=Ring1][Branch1] |
C#CCCN1CC[C@H](NC(=O)CNC(=O)c2ccsc2)[C@H](O)C1 | 1,100,119,549 | [C][#C][C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1] |
C[C@H](C(=O)N1CCO[C@@]2(CCN(C(=O)c3ccc(Br)c(C#N)c3)C2)C1)n1ccccc1=O | 1,781,903,129 | [C][C@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Branch1][N][C][=C][C][=C][C][Ring1][=Branch1][=O] |
CC[C@H](C)NCc1cc(-n2ccc(C)n2)ncn1 | 2,222,805,426 | [C][C][C@H1][Branch1][C][C][N][C][C][=C][C][Branch1][O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][=N][C][=N][Ring1][N] |
C=C[C@@H](CC)CC(=O)N(C)C[C@H]1CCN1C(=O)CNC(=O)CC | 1,757,303,762 | [C][=C][C@@H1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C] |
C=C1CC(C)(C(=O)NC[C@H]2CN(C(=O)[C@@H]3CCCNC3=O)CCO2)C1 | 1,065,263,950 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][C][O][Ring1][#C][C][Ring2][Ring1][Branch2] |
COc1ccc(CC[C@@H]2CCCCN2C(=O)Nc2ccc(COC(C)C)cc2)cc1OC | 503,266,091 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][O][C][Branch1][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][N][O][C] |
CN(CCOCCN=c1cc[nH]c(C#N)n1)C(=O)[C@]1(C)CCCOC1 | 1,127,357,350 | [C][N][Branch2][Ring1][Ring1][C][C][O][C][C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1] |
C[C@@H](CCc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1CC(F)(F)F | 292,175,266 | [C][C@@H1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] |
CO[C@@H]1CCC[C@H](OC(=O)C=CCN)C1 | 1,911,709,164 | [C][O][C@@H1][C][C][C][C@H1][Branch1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][N][C][Ring1][=N] |
CC[C@@H](COC)OC[C@]1(COC)CCNC1 | 1,938,082,557 | [C][C][C@@H1][Branch1][Ring2][C][O][C][O][C][C@][Branch1][Ring2][C][O][C][C][C][N][C][Ring1][Branch2] |
CN1C[C@@H](NS(=O)(=O)N2CC(N)C2)CC12CCCCC2 | 2,159,013,718 | [C][N][C][C@@H1][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][N][C][Ring1][Branch1][C][C][Ring1][=C][C][C][C][C][C][Ring1][=Branch1] |
CC[C@@]1(O)CCN(C(=O)[C@H]2[C@H]3[C@H]4C[C@@H]2C[C@H]43)C1 | 2,016,562,040 | [C][C][C@@][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][#C] |
C=C/C(C)=C\CC(=O)N[C@H]1CC12CCN(Cc1ncc(C)o1)CC2 | 1,490,601,846 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][C][C][N][Branch1][N][C][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][=N] |
COc1ccnc(C(=O)[C@@](C)(N)C(C)C)c1 | 1,994,275,875 | [C][O][C][=C][C][=N][C][Branch1][P][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][C][C][=C][Ring1][=C] |
Cc1cccc(CO[C@H](C)C(=O)Nc2cnccc2-c2ccccc2)c1 | 1,128,050,421 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2] |
COc1ccc(Cc2nnc3sc(CCCNC(=O)Cc4cccs4)nn23)cc1 | 1,874,796,637 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][=N][N][=C][S][C][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring2][Ring1][Ring2][Ring1][P][C][=C][Ring2][Ring1][O] |
O=C(O)[C@@H](F)[C@H](O)c1ccc(F)c(Cl)c1 | 88,042,828 | [O][=C][Branch1][C][O][C@@H1][Branch1][C][F][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] |
Cc1nc(C(=O)N2CCC[C@@]3(CC[C@@H]3O)C2)c(Br)s1 | 2,129,547,459 | [C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][#Branch1][C][C][C@@H1][Ring1][Ring2][O][C][Ring1][#Branch2][=C][Branch1][C][Br][S][Ring2][Ring1][C] |
CCCCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1 | 17,207,947 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C@][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
COc1ccc2nc(N)n(-c3cc(I)ccc3Br)c2n1 | 312,227,955 | [C][O][C][=C][C][=C][N][=C][Branch1][C][N][N][Branch1][=N][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][Br][C][Ring1][=C][=N][Ring2][Ring1][C] |
CCN(Cc1ccc(N)c(F)c1)C[C@@H](C)O | 709,444,853 | [C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][Branch2][C][C@@H1][Branch1][C][C][O] |
COC(=O)c1cc(NC(=O)C(=O)N2CCCN(c3nc(C)ns3)CC2)c(C)cc1C | 472,410,160 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=N][S][Ring1][=Branch1][C][C][Ring1][=N][=C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2][C] |
O=C(Cc1ccccn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)COc3ccc(F)cc3)C[C@@H]21 | 1,787,108,599 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2] |
C=CCCN1CC[C@@H]1CN(C)C(=O)[C@@H]1CCc2c[nH]nc2C1 | 1,085,981,913 | [C][=C][C][C][N][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring1][=Branch2] |
C#CCNC(=O)[C@H](C)N(C)[C@H]1CCN(C(=O)c2ncccc2C)C1 | 1,189,593,261 | [C][#C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
N[C@@H](CN[C@@H]1[C@H]2CCC[C@H]21)CC(F)F | 1,930,499,283 | [N][C@@H1][Branch1][=N][C][N][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][C][Branch1][C][F][F] |
CNC[C@H]1CCCN1c1cccc(F)n1 | 842,275,531 | [C][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1] |
CO[C@]1(C)CCCN(c2nnc([C@H]3CCCOC3)n2CCC(=O)NC2CCCCC2)CC1 | 1,315,250,101 | [C][O][C@][Branch1][C][C][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][N][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=C] |
C[C@@H]1CC[C@H](N[C@@H]2C[C@H]2C2CCOCC2)CO1 | 1,910,686,742 | [C][C@@H1][C][C][C@H1][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1][C][O][Ring1][S] |
Cc1nc(N)cc(N2CCCC3(CC3)C2)n1 | 695,099,156 | [C][C][=N][C][Branch1][C][N][=C][C][Branch1][#C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2][=N][Ring1][#C] |
COc1cc(NC(=O)[C@H](C)NC(=O)c2cc(-c3ccc(F)c(F)c3)[nH]n2)cc(OC)c1 | 1,867,091,902 | [C][O][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][NH1][N][=Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N] |
CCCc1cn[nH]c(=N[C@@H]2C[C@H]3CN[C@@H](C3)C2)c1 | 2,260,163,225 | [C][C][C][C][C][=N][NH1][C][=Branch1][S][=N][C@@H1][C][C@H1][C][N][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2][C][=Ring1][#C] |
C[C@@H](NCc1nc(C2CCC2)no1)[C@@H](C)NC(=O)c1ccccc1 | 1,409,328,978 | [C][C@@H1][Branch2][Ring1][C][N][C][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][O][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H](N)c1cccn1CCN1CCCC1 | 85,834,701 | [C][C@H1][Branch1][C][N][C][=C][C][=C][N][Ring1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1] |
CC(C)[C@H](N[C@@](CNC(=O)OC(C)(C)C)(C(=O)O)C1CC1)C1CC1 | 2,305,780,107 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][S][N][C@@][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
CC[C@H](CNC(=O)OC(C)(C)C)C[C@@H](N)CC1CCC2(CC1)CC2 | 2,003,218,017 | [C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch1] |
Cc1cccc2c(CCNC(=O)[C@@H](C)NC(=O)c3ccco3)c[nH]c12 | 128,650,223 | [C][C][=C][C][=C][C][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][NH1][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] |
O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O)N1CCc2c(ncn2-c2ccc(F)cc2)C1 | 510,726,231 | [O][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O][N][C][C][C][=C][Branch1][P][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S] |
CN(C)CCC(=O)NCc1ccc2[nH]cnc2c1 | 169,814,008 | [C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] |
Cc1cc(C(=O)NC[C@@H](C)NC(=O)[C@@H](C)CC(F)(F)F)oc1C | 1,454,588,489 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][O][C][=Ring2][Ring1][Branch1][C] |
CCN[C@H](CCCN(C)C)c1cn(C)c(C)n1 | 1,946,022,792 | [C][C][N][C@H1][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][=C][N][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch1] |
CCC(CC)CC(=O)N1CC=C(CNC(=O)c2[nH]c(C)nc2C)CC1 | 1,681,431,397 | [C][C][C][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][C][Ring1][P] |
Cc1ccc(N2C[C@@H](C(=O)Nc3cccc4[nH]ncc34)CC2=O)cc1 | 81,709,161 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2] |
NC[C@@]1(c2cc(Cl)cnc2F)CCCO1 | 1,952,426,035 | [N][C][C@@][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][F][C][C][C][O][Ring1][=N] |
Cc1cnc(N[C@@H](C)[C@@H]2CCOC2)cc1CO | 2,301,392,572 | [C][C][=C][N][=C][Branch1][=N][N][C@@H1][Branch1][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][=C][C][O] |
C[C@]12CCO[C@@H]1[C@H](NC1CC3(CCOC3)C1)C2 | 1,948,573,501 | [C][C@][C][C][O][C@@H1][Ring1][Branch1][C@H1][Branch1][S][N][C][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][Branch2][C][Ring1][S] |
CC(C)(C)NCc1cc(Br)cc(COCC2CCC2)c1 | 719,717,471 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][#Branch2][C][O][C][C][C][C][C][Ring1][Ring2][=C][Ring1][=C] |
CCC[C@](C)(N)C(=O)N[C@H]1COC[C@H]1C(C)C | 711,098,037 | [C][C][C][C@][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][C][O][C][C@H1][Ring1][Branch1][C][Branch1][C][C][C] |
COC[C@@H](C)NC[C@@H](C)Cc1cnn(C)c1 | 2,246,029,371 | [C][O][C][C@@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CCCN(CCC(=O)OCC)C(=O)CNC(=O)[C@@H](c1ccc(OC)cc1)C1CCCC1 | 1,868,882,491 | [C][C][C][N][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][C][C][C][Ring1][Branch1] |
COCCNC(=O)NC12CCC(CC1)CC2 | 457,381,090 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2] |
CN(Cc1ccoc1)C[C@@H](N)C1(C)CC1 | 1,930,441,514 | [C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C@@H1][Branch1][C][N][C][Branch1][C][C][C][C][Ring1][Ring2] |
CC1(CNC[C@@H]2C[C@H]2C2CCCC2)CCN(Cc2ccccc2)CC1 | 2,079,655,123 | [C][C][Branch1][S][C][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] |
CN[C@@H](c1c(F)cncc1Br)[C@@](C)(O)C(F)(F)F | 2,031,314,761 | [C][N][C@@H1][Branch1][=N][C][=C][Branch1][C][F][C][=N][C][=C][Ring1][#Branch1][Br][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H](N[C@@H]1CCC[C@H]1F)[C@@H](C)S(C)(=O)=O | 1,962,606,472 | [C][C@H1][Branch1][#Branch2][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][F][C@@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
CCc1cc(N2CCCC[C@@H](N)C2)nc(C)n1 | 1,964,639,683 | [C][C][C][=C][C][Branch1][=N][N][C][C][C][C][C@@H1][Branch1][C][N][C][Ring1][Branch2][=N][C][Branch1][C][C][=N][Ring1][#C] |
C/C(=C/C(=O)N[C@@H](CNC(=O)c1c(C)ccn1C)C(C)(C)C)C1CC1 | 1,511,760,967 | [C][/C][=Branch2][Ring2][Ring2][=C][/C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
COc1cc(F)cc([C@@H](N)[C@@H]2CCCN2)c1 | 1,978,491,087 | [C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][N][C@@H1][Branch1][C][N][C@@H1][C][C][C][N][Ring1][Branch1][=C][Ring1][=C] |
CC(C)(C)[C@@H]1C[C@@H]1C[C@H](O)[C@H]1COCCO1 | 1,992,998,435 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C@H1][Branch1][C][O][C@H1][C][O][C][C][O][Ring1][=Branch1] |
CN(Cc1c(Cl)ncn1C)[C@@H]1CC(CO)(CO)C[C@@H]1O | 2,206,356,194 | [C][N][Branch1][=N][C][C][=C][Branch1][C][Cl][N][=C][N][Ring1][=Branch1][C][C@@H1][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][C@@H1][Ring1][=Branch2][O] |
Cn1cnn(-c2ccc(NC(=O)NC[C@H]3CN(C(=O)OC(C)(C)C)CCCO3)cc2)c1=O | 1,670,300,045 | [C][N][C][=N][N][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][O][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=C][=O] |
COc1ccc(C)c([C@H]2OCC[C@H]2N)c1 | 1,928,323,702 | [C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][C@H1][O][C][C][C@H1][Ring1][Branch1][N][=C][Ring1][=N] |
O=C(O)[C@H](O)C1(c2cccc(F)c2Cl)CC1 | 1,952,493,715 | [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][C][Ring1][O] |
CCCCC(=O)NC1([C@@H]2CCNC2)CC1 | 1,928,603,207 | [C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C@@H1][C][C][N][C][Ring1][Branch1][C][C][Ring1][Branch2] |
Cc1cc(CCCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cc2cnc[nH]2)C3)c([N+](=O)[O-])cc1F | 1,793,210,292 | [C][C][=C][C][Branch2][Ring2][Ring2][C][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Ring1][S][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][S][F] |
CN(CCNC(=O)Cc1cccc2c1CCN(C(=O)OC(C)(C)C)C2)CC(F)(F)F | 1,543,253,539 | [C][N][Branch2][Ring2][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][C][Branch1][C][F][Branch1][C][F][F] |
CCC1(CC)CN(CC(=O)N(C(C)C)C2CCCC2)CC[S@]1=O | 346,147,863 | [C][C][C][Branch1][Ring1][C][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][C][C][S@][Ring2][Ring1][Ring2][=O] |
CCn1ccnc1CN(C)Cc1ccc(Br)cc1CN | 1,913,354,669 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N] |
C[C@H]1C[C@H](C)CC[C@H]1Nc1ccnc2cc(Br)cnc12 | 228,302,315 | [C][C@H1][C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=C][C][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][O][Ring1][#Branch1] |