smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@H]1SCCN(C(=O)C(=O)NCc2ccc(C(F)F)cc2)[C@@H]1C | 288,476,609 | [C][C@H1][S][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][=Branch2][C@@H1][Ring2][Ring1][Branch1][C] |
CC=CCCCNC(=O)[C@H]1CCN[C@H](C)C1 | 1,985,789,123 | [C][C][=C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][N][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
C[C@@H]1C[C@@H](NC(=O)N[C@@H]2CC[C@H](C(=O)OC(C)(C)C)C2)CS1 | 592,013,732 | [C][C@@H1][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][S][Ring2][Ring1][Branch1] |
C[C@@H]1CCC[C@H]([C@@H](N)[C@]2(O)CCOC2)C1 | 1,929,410,010 | [C][C@@H1][C][C][C][C@H1][Branch1][#C][C@@H1][Branch1][C][N][C@][Branch1][C][O][C][C][O][C][Ring1][=Branch1][C][Ring1][=C] |
CCOC(=O)CNC(=O)[C@@H]1COCCN1C(=O)c1cncc(-c2ccc(OC)cc2)c1 | 590,546,238 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][=C] |
CCCCNC(=O)N1[C@H]2CCC[C@H]1CC(O)C2 | 1,922,286,435 | [C][C][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][O][C][Ring1][=Branch2] |
Cc1cc(C2(C(=O)N[C@@H](C)CCCNCc3cncs3)CC2)on1 | 1,725,399,458 | [C][C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][N][C][C][=C][N][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][C][O][N][=Ring2][Ring1][#Branch1] |
Cc1csc([C@H](C)N[C@@H](C)c2ccc(F)cc2Br)n1 | 162,332,958 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][=N][Ring2][Ring1][C] |
CCn1cc([C@@H](NN)[C@H]2C[C@@H]3CC[C@@H]3C2)nn1 | 2,015,207,951 | [C][C][N][C][=C][Branch1][P][C@@H1][Branch1][Ring1][N][N][C@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][N][=N][Ring1][#C] |
Cc1ccc(C)c([C@H](O)CN2C[C@H]3C[C@H]2CO3)c1 | 387,370,730 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][C@H1][Branch1][C][O][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C][O][Ring1][Branch1][=C][Ring1][P] |
C[C@@H](C[C@@H](C)N)Oc1ccnc(C(=O)O)c1 | 1,986,536,820 | [C][C@@H1][Branch1][#Branch1][C][C@@H1][Branch1][C][C][N][O][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2] |
CC(C)(CN[C@H]1CNC(=O)C1)Cc1ccccc1 | 2,317,226,844 | [C][C][Branch1][C][C][Branch1][=N][C][N][C@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(=O)NNC(=O)C(=O)Nc1cccc(Cn2cccn2)c1 | 1,320,224,261 | [C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N] |
CC(C)c1cc([C@]2(N)[C@H](C)[C@@H]3OCC[C@H]32)n(C)n1 | 2,037,200,178 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][C][C@][Branch1][C][N][C@H1][Branch1][C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2][N][Branch1][C][C][N][=Ring1][#C] |
CC(C)(C)OC(=O)NCc1ccccc1C(=O)NC[C@]1(O)CCN(Cc2ccccc2)C1 | 1,136,986,497 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
COCC(COC)C[C@H](C)C[C@H](C)O | 1,896,874,737 | [C][O][C][C][Branch1][Ring2][C][O][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O] |
Fc1cccc(CN2C[C@]34CC[C@@]3(COC4)C2)n1 | 1,966,532,085 | [F][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C@][C][C][C@@][Ring1][Ring2][Branch1][=Branch1][C][O][C][Ring1][#Branch1][C][Ring1][#Branch2][=N][Ring1][P] |
C[C@H]1C[C@@H]([S@](=O)CCCON)CC[C@H]1C | 1,928,358,217 | [C][C@H1][C][C@@H1][Branch1][#Branch2][S@][=Branch1][C][=O][C][C][C][O][N][C][C][C@H1][Ring1][=N][C] |
CC/C(C)=C\C(=O)NCCN(CC)C(=O)[C@@H](C)Oc1ccccc1 | 1,284,610,891 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)C)n(C)c2)c(OCc2ccccc2)c1 | 438,818,846 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Branch1][C][C][C][=Ring1][O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N] |
CCN1CC[C@H](N(C)CCNC(=O)c2cnn(CC)n2)C1=O | 1,442,395,837 | [C][C][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O] |
N[C@H](CCC1CCOCC1)c1cc[nH]n1 | 1,933,377,412 | [N][C@H1][Branch1][O][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] |
O=C(NCCC1CCC2(CC1)OCCO2)c1cc(=O)c2cc(N3CCCC3)ccc2[nH]1 | 1,866,555,244 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][O][NH1][Ring1][S] |
CC(C)SC[C@@H](N)C(=O)N(C)C1CCC1 | 1,957,923,664 | [C][C][Branch1][C][C][S][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring2] |
CCO[C@@H](C)C(=O)NC[C@@H]1CCN1C(=O)c1cccc(C(C)(C)C)c1 | 1,378,269,655 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2] |
C#CC[C@H](CCOC)NC(=O)C(=O)N1CCC[C@@H](C(=O)NC2CC2)C1 | 1,330,470,804 | [C][#C][C][C@H1][Branch1][Branch1][C][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N] |
CN(CC(=O)c1cccs1)Cc1ccnn1C | 689,495,276 | [C][N][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][C][=N][N][Ring1][Branch1][C] |
CCCCNC(=O)[C@@H]1CCCN(c2nnc(-c3cnn(C)c3)n2Cc2ccc(C)s2)C1 | 1,709,658,805 | [C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
CC1(C)CCCO[C@@H]1C[C@@]1(CO)C[C@@H](F)CN1 | 1,923,826,724 | [C][C][Branch1][C][C][C][C][C][O][C@@H1][Ring1][#Branch1][C][C@@][Branch1][Ring1][C][O][C][C@@H1][Branch1][C][F][C][N][Ring1][Branch2] |
CCN(C(=O)Cc1ccc(F)cc1)[C@@H]1CCN(Cc2nocc2C)C1 | 1,419,151,235 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][C][N][Branch1][#Branch2][C][C][=N][O][C][=C][Ring1][Branch1][C][C][Ring1][N] |
Cc1noc(CC(=O)NC[C@H]2CCN(C(=O)c3ccc(O)c([N+](=O)[O-])c3)[C@H]2c2cccnc2)n1 | 1,807,524,845 | [C][C][=N][O][C][Branch2][Ring2][S][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][P] |
CC(C)OC[C@@H](N)C(=O)OC(C)(C)C | 308,628,364 | [C][C][Branch1][C][C][O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(I)c([C@H](NN)c2cscn2)c1 | 2,212,722,460 | [C][C][=C][C][=C][Branch1][C][I][C][Branch1][=N][C@H1][Branch1][Ring1][N][N][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][#C] |
C/C=C(\C)C(=O)NC[C@@H](CC)NCc1nc(-c2cccc(C)c2)no1 | 1,698,598,129 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][C][N][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N] |
CCN(CCNCCC1CCCCC1)C(=O)c1cnc2cccnn12 | 1,568,782,030 | [C][C][N][Branch1][=C][C][C][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1] |
C[C@]12CC[C@H](NC[C@H]3CCCNC3=O)[C@@H]1C2 | 1,986,827,289 | [C][C@][C][C][C@H1][Branch1][N][N][C][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][C@@H1][Ring1][=C][C][Ring1][#C] |
Cc1ccc(C(=O)C2CCN(C(=O)c3ccccc3C(=O)c3ccc(F)cc3)CC2)cc1 | 617,249,038 | [C][C][=C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C] |
O=C(O)[C@H]1CCC[C@@H](c2ccns2)N1 | 307,269,127 | [O][=C][Branch1][C][O][C@H1][C][C][C][C@@H1][Branch1][Branch2][C][=C][C][=N][S][Ring1][Branch1][N][Ring1][O] |
CCCOC[C@H](C[C@@H]1[C@@H](C)C1(F)F)NN | 1,931,657,853 | [C][C][C][O][C][C@H1][Branch1][=C][C][C@@H1][C@@H1][Branch1][C][C][C][Ring1][Ring2][Branch1][C][F][F][N][N] |
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN([C@@H](C)c2nc(C)no2)CC1 | 549,641,056 | [C][=C][Branch1][C][C][C][N][C][Branch1][=C][C@@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][=C][Ring1][N][N][C][C][N][Branch1][#C][C@@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][=C] |
CC(C)CCNC[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)(C)C | 1,677,302,031 | [C][C][Branch1][C][C][C][C][N][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCC[C@H](C(=O)OCC)n1ccc(NC(=O)c2cc[nH]c2C(C)C)n1 | 598,119,434 | [C][C][C][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][Branch1][C][C][C][=N][Ring1][S] |
CC(C)(C)NCCN[C@H]1C[C@H]2CC[C@@]1(CO)C2 | 1,998,109,213 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][N][C@H1][C][C@H1][C][C][C@@][Ring1][=Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch1] |
Cc1cccc(NS(=O)(=O)c2c(C)sc(C)c2C)c1C(N)=O | 901,605,013 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][Branch1][C][N][=O] |
C[C@@H](O)CN[C@@H]1CCCc2ncsc21 | 2,209,956,245 | [C][C@@H1][Branch1][C][O][C][N][C@@H1][C][C][C][C][N][=C][S][C][=Ring1][Branch1][Ring1][=Branch2] |
CC[C@H](SC)C(=O)NCCCN(CC)C(=O)[C@@H]1[C@H]2CCCC[C@H]21 | 1,294,430,120 | [C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1] |
O=C(N[C@@H]1CCc2c1ccc(Cl)c2Cl)N1CCC(C(=O)N2CCOCC2)CC1 | 501,063,335 | [O][=C][Branch2][Ring1][Ring1][N][C@@H1][C][C][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C] |
COc1ccc(C(=O)NCCNC(=O)CN(C)C(C)C)nn1 | 1,491,367,242 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][C][N][=N][Ring2][Ring1][Ring2] |
CCCc1cc(C(=O)NCCC[C@H](C)NC(=O)[C@@H]2CC2(C)C)no1 | 1,701,457,284 | [C][C][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@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][=N][O][Ring2][Ring1][Branch1] |
C[C@@H]1CCCCN1C(=O)Nc1cc(Br)ccc1Cl | 1,190,853,066 | [C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] |
C#CCOCCC(=O)N1CC[C@H](N(C)CCNC(=O)NC(C)C)C1 | 1,190,114,686 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][S] |
C[C@@H](C(=O)N[C@H]1CCN(CC(=O)NC(N)=O)[C@@H]1C)n1cccc1 | 1,388,791,613 | [C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C@@H1][Ring1][N][C][N][C][=C][C][=C][Ring1][Branch1] |
Cc1ccc(C(=O)NC[C@H](C)NCCOCC(F)F)c(Cl)c1 | 1,265,825,943 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][O][C][C][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] |
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3ccsc3)C[C@@H]21)c1ccc2ncnn2c1 | 1,788,450,366 | [O][=C][Branch2][Ring1][=C][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][C@@H1][Ring1][=C][Ring1][P][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2] |
NC1C[C@@H]2CC[C@H](C1)N2c1ncnc2cc[nH]c12 | 2,260,286,589 | [N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=N][C][=N][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] |
C[C@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)Nc1ccc(Cl)c(S(C)(=O)=O)c1 | 471,881,135 | [C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] |
COC[C@H](C)CC(=O)N(C)[C@@H](C)CNc1ccc(C#N)nc1 | 1,104,671,630 | [C][O][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2] |
COc1cc(CN2CCOc3ncccc32)on1 | 2,051,519,117 | [C][O][C][C][=C][Branch1][S][C][N][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][N][=Ring1][S] |
C[C@@H](C#N)C(=O)N1Cc2ccc(CNC(=O)c3cn(C)nn3)cc2C1 | 965,866,785 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][=C][Ring1][S][C][Ring2][Ring1][Ring1] |
COc1cc([C@H](O)Cc2ccc(I)c(Br)c2)ncn1 | 2,349,856,756 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][I][C][Branch1][C][Br][=C][Ring1][Branch2][=N][C][=N][Ring1][P] |
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N[C@@H](CC(=O)O)c2cccc(OC)c2OC)C1 | 548,572,369 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][=Branch2] |
C[C@@H](C[C@@H](C)C(=O)O)C(=O)N1CCC[C@H]1CF | 2,007,717,860 | [C][C@@H1][Branch1][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][F] |
NCCCN(CCO)C(=O)OCC1c2ccccc2-c2ccccc21 | 2,241,421,276 | [N][C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] |
Cn1nc(C[S@](=O)c2ccc3c(c2)OCCO3)cc1C(F)(F)F | 905,160,562 | [C][N][N][=C][Branch2][Ring1][=Branch1][C][S@][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F] |
C=CCCCC(=O)N1CC(O)(CNC(=O)[C@@H](C)C(C)(C)C)C1 | 1,043,768,346 | [C][=C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
C[C@H](Cc1nnc(-c2ccco2)o1)C(=O)O | 57,514,548 | [C][C@H1][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][O] |
CN(CCCCO)C[C@@H](C(=N)N)C(C)(C)C | 397,620,318 | [C][N][Branch1][=Branch1][C][C][C][C][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=N][N][C][Branch1][C][C][Branch1][C][C][C] |
CN[C@@H]1CN(C(=O)C(C)(C)C(F)F)CC12CC2 | 2,025,477,828 | [C][N][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F][C][C][Ring1][=N][C][C][Ring1][Ring1] |
COC(OC)[C@H](C)N(C)C(=O)CCCSC | 714,474,939 | [C][O][C][Branch1][Ring1][O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][S][C] |
C=CCNC1CCC2(CC1)CN(C(=O)c1cc(=O)n(C)cn1)CCO2 | 1,093,399,101 | [C][=C][C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring1][Branch2][C][C][O][Ring2][Ring1][C] |
C[C@@H](C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C[C@@H](NC(=O)OC(C)(C)C)C1CC1)n1ccnn1 | 1,847,625,461 | [C][C@@H1][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][N][C][=C][N][=N][Ring1][Branch1] |
CSCC(=O)N[C@@H](C)c1csc(=N)[nH]1 | 1,956,802,203 | [C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1] |
CC[C@H](NC(=O)Cc1ccc2c(c1)CCO2)[C@H](C)Br | 2,112,338,854 | [C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C@H1][Branch1][C][C][Br] |
Cn1nc2c(c1CN1CCN(C(=O)CCc3ccc(Cl)cc3Cl)C(=O)C1)CCCC2 | 1,856,395,873 | [C][N][N][=C][C][=Branch2][Ring2][=Branch1][=C][Ring1][Branch1][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][C][C][C][C][Ring2][Ring1][O] |
NCC[C@H](CC(=O)OCC(F)F)C(F)(F)F | 2,244,246,202 | [N][C][C][C@H1][Branch1][=N][C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H](NCc1ccccc1N(C)C)[C@H](C)NC(=O)Cc1ccco1 | 1,424,841,801 | [C][C@H1][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1] |
CCn1ccc(CN[C@@H](C)[C@H](C)NC(=O)CS(C)(=O)=O)n1 | 1,368,864,840 | [C][C][N][C][=C][C][Branch2][Ring1][=Branch2][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring2][Ring1][Ring1] |
C[C@@H]1C[C@@H](N(C)[C@@H]2[C@@H]3CNC[C@H]2C3)CCN1C | 2,249,556,798 | [C][C@@H1][C][C@@H1][Branch1][S][N][Branch1][C][C][C@@H1][C@@H1][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][C][N][Ring1][#C][C] |
C[C@H]1[C@@H](C)[C@@H]1CN1CCC[C@@H](C)S1(=O)=O | 1,959,085,365 | [C][C@H1][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][N][C][C][C][C@@H1][Branch1][C][C][S][Ring1][#Branch1][=Branch1][C][=O][=O] |
CN(c1cccc(C(=N)N)c1)C1CCOCC1 | 69,290,294 | [C][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][Ring1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1] |
Cc1cc(CC(=O)NC[C@@H]2CCN(c3nccnc3C#N)C2)n[nH]1 | 1,100,965,534 | [C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][Ring1][=N][=N][NH1][Ring2][Ring1][#Branch1] |
Cc1ccc(CNCCOCCCN)cc1 | 629,398,366 | [C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][C][N][C][=C][Ring1][#C] |
Cc1nccc(CCC(=O)NCC2[C@@H]3CN(CC(N)=O)C[C@@H]23)n1 | 1,485,608,650 | [C][C][=N][C][=C][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C@@H1][Ring1][#Branch2][Ring1][=Branch2][=N][Ring2][Ring1][=Branch1] |
CCc1oncc1C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(C)cc3)C2)C1 | 1,834,516,192 | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][O][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][P][C][Ring2][Ring1][=Branch1] |
CC(C)(O)CCNC(=O)N[C@@H]1[C@H]2CCC[C@H]21 | 426,189,774 | [C][C][Branch1][C][C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
CON(C)c1nnc(-c2ccccc2C)n1C[C@H]1CCC[C@H](O)C1 | 1,302,338,610 | [C][O][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][C@H1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1] |
C[C@@H](C#N)C(=O)N1CC[C@H](NC(=O)c2cn(C)c(=O)cn2)C(C)(C)C1 | 967,099,789 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1] |
Cc1cc(CNC[C@@H](O)CNC(=O)[C@@H]2CNC(=O)N2)cs1 | 1,422,341,634 | [C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2] |
CN(Cc1ncccn1)c1cnccc1CO | 718,928,541 | [C][N][Branch1][#Branch2][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][C][O] |
CO[C@H]1CC(=O)N([C@@](C)(C(=O)O)c2cc(Cl)sc2Cl)C1 | 2,373,072,331 | [C][O][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][C][Ring2][Ring1][C] |
CN[C@@H]1CCOC[C@H]1C[C@@]12CC[C@@H](C1)[C@@H](C)O2 | 2,021,506,706 | [C][N][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][C][C@@][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Branch1][C][C][O][Ring1][Branch2] |
CO[C@H]1C[C@H](N[C@H](C)[C@]2(C)CCN2C(=O)OC(C)(C)C)C[C@H]1OC | 2,001,480,636 | [C][O][C@H1][C][C@H1][Branch2][Ring1][N][N][C@H1][Branch1][C][C][C@][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring2][Ring1][Ring2][O][C] |
COC(=O)c1c(NC(=O)C2(Br)CC2)sc2c1CCC2 | 2,111,896,648 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][Br][C][C][Ring1][Ring2][S][C][=C][Ring1][N][C][C][C][Ring1][Branch1] |
COC[C@@H]1CCO[C@@H]1c1nnc(N2CC[C@@H](C)[C@@H](O)C2)n1Cc1c(C)cc(C)cc1C | 1,771,306,318 | [C][O][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=N][N][=C][Branch1][#C][N][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][N][Ring1][=N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] |
CC(C)Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c(N3CCC(O)CC3)ncnc21 | 1,873,673,225 | [C][C][Branch1][C][C][C][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][=C][N][=C][Ring1][=N][Ring2][Ring1][N] |
CCCN(CC[C@@H](N)C[C@@H]1C[C@@H]2CCC[C@@H]2C1)C(=O)OC(C)(C)C | 2,011,982,005 | [C][C][C][N][Branch2][Ring1][Ring2][C][C][C@@H1][Branch1][C][N][C][C@@H1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(C[C@H](O)c1cccc(Br)c1)[C@@H]1CCCOCC1 | 2,113,400,739 | [C][N][Branch1][P][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@@H1][C][C][C][O][C][C][Ring1][#Branch1] |
CN[C@H](CO)c1cccc(P(C)(C)=O)c1 | 1,934,711,180 | [C][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch1][=Branch2][P][Branch1][C][C][Branch1][C][C][=O][=C][Ring1][#Branch2] |
CCOc1cc(NC2CCN(c3nnc(-c4ccc[nH]4)n3CC(=O)N(C)C)CC2)ncn1 | 1,502,787,259 | [C][C][O][C][=C][C][Branch2][Ring2][Branch2][N][C][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch1][=N][C][=N][Ring2][Ring1][=N] |
C#CCN1CC2(CCN(C(=O)c3cccc(-n4cncn4)n3)CC2)C1 | 1,035,825,161 | [C][#C][C][N][C][C][Branch2][Ring1][P][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=N][Ring1][O][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1] |