smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
C=CCCNCCNC(=O)C1(CCOC)CC1 | 1,129,048,330 | [C][=C][C][C][N][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][O][C][C][C][Ring1][#Branch1] |
C=CCCO[C@H](C)C(=O)N1CCC[C@@H](C2CCN(CCF)CC2)C1 | 1,569,798,154 | [C][=C][C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][C][C][C][N][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch2][C][Ring1][#C] |
C[C@H](C(=O)N(C)C)S(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccccc1 | 193,912,971 | [C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C)OC(=O)NC[C@H](O)C(=O)N(CCN1CCCC1)c1ccccc1 | 1,444,423,736 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(NCCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1C[C@H]1CCCOC1 | 531,765,291 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C@H1][C][C][C][O][C][Ring1][=Branch1] |
C#C[C@H]1CCCCN([S@@](=N)(=O)CCC)C1 | 712,343,588 | [C][#C][C@H1][C][C][C][C][N][Branch1][O][S@@][=Branch1][C][=N][=Branch1][C][=O][C][C][C][C][Ring1][=N] |
COC(=O)CCCS(=O)(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1 | 548,836,743 | [C][O][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
Cc1ccccc1N1CCN(C(=O)N[C@@H]2CCCC[C@H]2N2CCOCC2)CC1 | 531,662,009 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] |
Cn1nc(Br)c([C@@H](CN)N2C[C@@H]3CC[C@]3(CNC(=O)OC(C)(C)C)C2)n1 | 2,332,948,848 | [C][N][N][=C][Branch1][C][Br][C][Branch2][Ring2][C][C@@H1][Branch1][Ring1][C][N][N][C][C@@H1][C][C][C@][Ring1][Ring2][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][=N][Ring2][Ring1][=Branch2] |
C#CCN(CC)c1ccc(CCNCCC)cn1 | 2,083,152,290 | [C][#C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][N][C][C][C][C][=N][Ring1][N] |
CO[C@H](C(=O)N[C@H](C#N)c1ccccc1Br)C1CCC1 | 597,229,095 | [C][O][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][C][Ring1][Ring2] |
Cc1ccc(NNC(=O)[C@H](Oc2cccc(Cl)c2)C(C)C)cc1F | 1,633,945,465 | [C][C][=C][C][=C][Branch2][Ring1][O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1][F] |
C[C@@H](NS(=O)(=O)Cc1cc(F)ccc1Cl)[C@@H](O)c1ccc(F)cc1 | 849,377,515 | [C][C@@H1][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
O=C(Cc1cc(Br)ccc1F)NCCC(=O)N1CCCCCC1 | 125,441,784 | [O][=C][Branch1][=C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] |
CC(C)n1ncc2c(C(=O)Oc3ccc(-c4noc([C@@H]5CCCO5)n4)cc3)cc(-c3ccco3)nc21 | 729,115,940 | [C][C][Branch1][C][C][N][N][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring2][Ring1][=C][Ring2][Ring1][P] |
CC(C)[C@]1(C(=O)O)CCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)C1 | 262,916,215 | [C][C][Branch1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=N][C][Ring2][Ring1][#Branch1] |
CC(C)(C)C(=O)CCCC(=O)N[C@H](c1ccccc1)C1(CO)CCOCC1 | 616,897,891 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2] |
CN1CCN(C(=O)Nc2ccc(Cl)c(I)c2)CC1=O | 583,080,560 | [C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][I][=C][Ring1][Branch2][C][C][Ring1][P][=O] |
C[C@H](c1nnc(S[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)n1-c1ccc(Cl)cc1)N(C)C | 589,702,541 | [C][C@H1][Branch2][Ring2][=C][C][=N][N][=C][Branch2][Ring1][Branch2][S][C@@H1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][=N][=O][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C] |
COC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1[nH]cc3c1CCC3)CCO2 | 1,838,456,358 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][O][Ring1][P] |
C[C@@H](C=O)c1cccc2c1ccn2C | 1,535,794,652 | [C][C@@H1][Branch1][Ring1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C] |
CCS(=O)(=O)N(C)CCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCSCC1 | 1,747,429,213 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][Branch1][O][C@H1][O][C][C][C@H1][Ring1][Branch1][C][O][C][=N][N][=C][Ring1][=N][N][C][C][S][C][C][Ring1][=Branch1] |
O=C(c1cc2cc(Br)ccc2o1)N1CCOCC2(CCOCC2)C1 | 185,140,222 | [O][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][N][C][C][O][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] |
C[C@H]1C[C@@H](C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(C(C)(C)C)nn1)C2=O | 1,319,516,022 | [C][C@H1][C][C@@H1][Branch1][C][C][C][C@][Branch1][Ring2][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][#Branch2][C][Ring2][Ring1][Branch1][=O] |
C=C(C)CNC[C@H]1CC[C@H](NC(=O)c2c(C)nn(CC)c2Cl)C1 | 1,278,612,229 | [C][=C][Branch1][C][C][C][N][C][C@H1][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][Cl][C][Ring1][P] |
CCNC1=C(c2c[nH]c3ccccc23)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C1=O | 1,863,819,580 | [C][C][N][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][O][=O] |
CCNC(=O)COc1ccc(NC(=O)N[C@H](CO)[C@@H](C)c2ccccc2)cc1 | 678,462,427 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] |
COc1ccc(O)c(C(=O)NCc2ccccc2OCCN2CCOCC2)c1 | 520,122,445 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] |
C[C@@H](CC(=O)Nc1ccccc1OCCN1CCNCC1)Cc1cccc(F)c1 | 424,002,337 | [C][C@@H1][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][N][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CC(C)N(C(=O)[C@H](C)n1cc(CSc2ccc(CO)cc2)nn1)C(C)C | 640,891,175 | [C][C][Branch1][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][Branch1][#C][C][S][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][=N][Ring1][#C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)N2CCC3(CCCCC3)CC2)[C@H](C#N)C1 | 1,475,179,238 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][C@H1][Branch1][Ring1][C][#N][C][Ring2][Ring1][=Branch1] |
CSc1ccc(NC(=O)COC(=O)[C@H]2CCCCN2Cc2ccccn2)cc1 | 795,608,532 | [C][S][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] |
Cc1cc(C(=O)N2CCCC3(CCN(C(=O)c4c(C)noc4N)CC3)C2)on1 | 1,808,413,627 | [C][C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][N][C][C][Ring1][#C][C][Ring2][Ring1][Ring2][O][N][=Ring2][Ring1][O] |
Cc1cc(C)n([C@H](C)C(=O)N(C[C@H]2CCCO2)c2nc(-c3cccc(C(F)(F)F)c3)cs2)n1 | 516,362,846 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][S][Ring1][#C][N][=Ring2][Ring1][S] |
C[C@H]1[C@H](CO)CCCN1C(=O)C(=O)Nc1ccc(N2CCCCC2)c(F)c1 | 890,331,513 | [C][C@H1][C@H1][Branch1][Ring1][C][O][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N] |
COCc1nc(NC(=O)[C@H](C)NC(=O)c2ccc(Cl)cc2)sc1C(=O)O | 1,610,271,419 | [C][O][C][C][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=Ring2][Ring1][Ring2][C][=Branch1][C][=O][O] |
CCN(C(=O)[C@@H](C)OC(=O)CCOc1cc(C)ccc1[N+](=O)[O-])c1ccccc1 | 915,439,950 | [C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(c1ccc(CO)nc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 | 1,623,547,600 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][O][N][=C][Ring1][Branch2][N][C][C][N][Branch2][Ring1][#Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl][C][C][Ring2][Ring1][Ring2] |
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)C(=O)N3CCCO[C@@H](C)C3)CC2)cc1 | 559,491,341 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N] |
CO[C@@H]1C[C@@H](c2ccccc2)CC[C@@H]1NC(=O)C(=O)Nc1c(C)c(C)nn1C | 377,219,338 | [C][O][C@@H1][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] |
O=Cc1cc(Br)cc(C(=O)N(CCC(=O)O)C2CCOCC2)c1 | 874,964,667 | [O][=C][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
C[C@H](NC(=O)[C@H](C)N1CCC([C@@H]2OCCC[C@@H]2N)CC1)c1cc2ccccc2o1 | 581,062,492 | [C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][Branch1][#Branch2][C@@H1][O][C][C][C][C@@H1][Ring1][=Branch1][N][C][C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
CC[C@@H]1CCCCN1CCNS(=O)(=O)c1ccc(OC(F)F)c(Cl)c1 | 500,116,213 | [C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][O] |
C#CCN(C(=O)CCCCCC)[C@@H]1CCOC1 | 1,942,231,075 | [C][#C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CN(CCOc1ccccc1C(C)(C)C)C(=O)c1cnn(-c2ccccn2)c1N | 511,189,960 | [C][N][Branch2][Ring1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][N] |
CCN(C)C(=O)c1cccc(C(=O)NC(C)(C)c2nc3ccccc3n2C)c1 | 186,791,386 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] |
CCCS(=O)(=O)NC1CCN(C(=O)NCc2ccc3c(c2)CCCN3)CC1 | 418,731,512 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] |
Cc1cccc(C(=O)N2CCCN(C(=O)c3ccc(-c4cc[nH]n4)s3)CC2)c1 | 277,411,242 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O] |
O=C(c1cc2c(Cl)cncc2s1)N1CC2(CCCN2C(=O)c2ccc(-c3ccccc3)cc2)C1 | 1,846,874,501 | [O][=C][Branch1][P][C][=C][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][C][C][Branch2][Ring1][=N][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][=Branch1] |
CC1(C(=O)N2CCC([C@@H]3CCCCN3C(=O)c3cc4cccn4cn3)CC2)CC1 | 1,828,324,700 | [C][C][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][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][N] |
CCSc1cccnc1C(=O)N1CCC([C@@H]2CCCCN2C(=O)/C=C/c2ccc(C)s2)CC1 | 1,832,174,323 | [C][C][S][C][=C][C][=C][N][=C][Ring1][=Branch1][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][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] |
CC(C)=C(C)CC(=O)NC1C[C@@H]2CC[C@H](C1)N2c1nccnc1-c1nn[nH]n1 | 1,589,351,695 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1] |
COCCNC(=O)CSc1ccccc1C(=O)N1CCO[C@H](c2nn[nH]n2)C1 | 732,089,581 | [C][O][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][Ring1][O] |
CNC(=O)CN(Cc1ccc(Br)cc1)c1ccc(NC(C)=O)cc1 | 121,334,099 | [C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] |
CO[C@@H](CNC(=O)NC[C@H](O)COc1ccc(I)cc1)C1CC1 | 1,478,721,557 | [C][O][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CN(Cc1ccc(Br)s1)C(=O)C(=O)N1C[C@@H]2[C@H](C1)C2(F)F | 1,349,583,440 | [C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
Cc1cc(N2CCOCC2)ccc1NC(=O)C(=O)N1CCCC[C@@H]1CC(C)C | 120,332,919 | [C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][C] |
COc1cc(N2CCN(C(=O)c3ccc(-n4ccc(C)n4)cc3)CC2)ccc1F | 577,870,100 | [C][O][C][=C][C][Branch2][Ring2][Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][#Branch2][F] |
O=C(Cc1ccc(F)cc1)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)CCc1ccccc1 | 1,000,290,176 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cccc([C@H]2C[C@H](C)CN2C(=O)C(=O)Nc2cnc3ccnn3c2)c1 | 1,348,215,857 | [C][O][C][=C][C][=C][C][Branch2][Ring1][P][C@H1][C][C@H1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][=C][Ring2][Ring1][#Branch2] |
O=C(Nc1cc([C@@H]2CCCCN2C(=O)C#Cc2ccccc2)[nH]n1)[C@@H]1C[C@H]1c1ccc(F)cc1 | 1,814,717,646 | [O][=C][Branch2][Ring2][Ring1][N][C][C][=C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Branch1][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
COc1ccccc1-c1noc([C@@H](C)NC(=O)c2cc(Br)c[nH]2)n1 | 525,210,809 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][=N][Ring1][S] |
CCS[C@@H]1CC[C@H](N(C)c2nnc(C3CCC3)n2C[C@@]2(OC)CCOC2)C1 | 1,710,940,942 | [C][C][S][C@@H1][C][C][C@H1][Branch2][Ring1][S][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C@@][Branch1][Ring1][O][C][C][C][O][C][Ring1][#Branch1][C][Ring2][Ring1][Branch2] |
COc1ccccc1NC(=O)C[C@H](C)N[C@@H](C)c1ccc(N2CCNC2=O)cc1 | 842,905,287 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N] |
CC(C)c1nc2n(n1)C[C@@H](NC(=O)Nc1ccc(F)c(Br)c1)CC2 | 332,549,229 | [C][C][Branch1][C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] |
CCN(CC)C[C@@H](O)CC#Cc1ccccc1 | 1,949,922,082 | [C][C][N][Branch1][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1ccccc1-n1nccc1NC(=O)C(=O)N1CCC(c2cn[nH]c2)CC1 | 374,986,320 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][C][Ring1][O] |
COc1ccc(CC(=O)N2CCC[C@H](C)[C@@H]2CCNC(=O)OC(C)(C)C)nc1 | 846,440,889 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring2][Ring1][#Branch2] |
Cc1nc(C2CC2)ccc1C(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1 | 577,339,086 | [C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
COCC1(Cn2c(C3CCCC3)nnc2N2C[C@@H](O)[C@H](CC(=O)O)C2)CCC1 | 1,606,841,428 | [C][O][C][C][Branch2][Ring2][Ring2][C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C][C][C][Ring2][Ring1][=Branch2] |
Cc1ccc2[nH]cc(CC(=O)N3CCCC[C@H]3C3CCN(C(=O)c4cc5ccsc5[nH]4)CC3)c2c1 | 1,825,099,644 | [C][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][C][=C][S][C][=Ring1][Branch1][NH1][Ring1][Branch2][C][C][Ring1][S][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C] |
Cc1ccc(O)c(C(=O)NC2(c3ccc(NC(=O)C4CN(C)C4)cc3)CCC2)c1 | 1,792,007,224 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][N] |
CCCc1ccc(N2C[C@H](C(=O)OCc3nnc(-c4ccco4)o3)CC2=O)cc1 | 914,586,591 | [C][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2] |
Cc1c(Cl)c(C(=O)N(C)CC[C@H](NC(=O)OC(C)(C)C)C(C)C)nn1C | 817,544,301 | [C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][=N][N][Ring2][Ring1][Branch2][C] |
COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)CC1CCC2(CC1)OCCO2 | 788,199,305 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)N[C@@H]1C[C@H]1c1ccc(Cl)cc1 | 107,811,062 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H]2CCCCN2C(=O)[C@H]2CC[C@H]2C(=O)O)C1 | 1,588,692,335 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch1] |
O=C(COc1cccc(N2CCCC2=O)c1)N1CCc2ccc(Cl)cc2C1 | 128,692,873 | [O][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] |
COc1ccc(OC)c([C@H]2CCCN2C(=O)COC(=O)CNC(=O)CNC(C)=O)c1 | 919,509,117 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][=C][Ring2][Ring1][N] |
CC1(C)CC(=O)CCN(C(=O)[C@@H]2CCCN2c2ccc(-c3nn[nH]n3)cc2)C1 | 1,590,080,955 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][O] |
CCO[C@@H]1C[C@](CO)(NC(=O)C(=O)Nc2ccccc2C(F)(F)F)C1(C)C | 194,711,658 | [C][C][O][C@@H1][C][C@][Branch1][Ring1][C][O][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=Branch1][Branch1][C][C][C] |
C[C@@H](C#N)c1cccc(C(=O)Nc2nc3c(s2)C[C@H](NC(=O)c2ccc4c(c2)COC4)CC3)c1 | 1,827,698,209 | [C][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=C] |
COc1ccc(Cl)c(-c2cn(CCN3C(=O)NC4(CCCC4)C3=O)nn2)c1 | 641,057,767 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][P][C][=C][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] |
C=CC(C)(C)CC(=O)N(C)C[C@H](C)NC(=O)c1ccncc1Cl | 1,510,589,949 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl] |
C[C@@H](CC(C)(C)C#N)N(C)Cc1cccnn1 | 700,713,149 | [C][C@@H1][Branch1][O][C][C][Branch1][C][C][Branch1][C][C][C][#N][N][Branch1][C][C][C][C][=C][C][=C][N][=N][Ring1][=Branch1] |
O=C(c1cc(-c2c[nH]c3ccccc23)[nH]n1)N1CCN([C@@H]2CCC[C@@H]2O)CC1 | 906,603,952 | [O][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][NH1][N][=Ring1][=C][N][C][C][N][Branch1][=Branch2][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][C][Ring1][N] |
COCC1(CCNC(=O)C(=O)Nc2nc3c(s2)C[C@@H](C(C)C)CC3)CCC1 | 1,262,713,878 | [C][O][C][C][Branch2][Ring2][Ring1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][C][C][Ring2][Ring1][Branch2] |
O=C(c1cc2cccnc2s1)N1CCC([C@@H]2CCCCN2C(=O)/C=C/C2CCCCC2)CC1 | 1,830,354,178 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] |
COc1ccc(CN2CCN(C[C@@H](C)O)C[C@@H]2C)c(Br)c1OC | 189,572,588 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch2][C][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1][O][C] |
NCc1ccc(N2CC[C@@H]3[C@H](CCCN3Cc3ccccc3)C2)cc1Br | 715,013,138 | [N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C@@H1][C@H1][Branch1][S][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][Br] |
COc1cccc(OCC(=O)N2CCN(C(=O)c3cccc(OC)c3)CC2)c1 | 52,327,753 | [C][O][C][=C][C][=C][C][Branch2][Ring1][P][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][S][=C][Ring2][Ring1][#Branch2] |
O=C(N[C@@H](CCCl)COCc1ccccc1)c1cc(F)c(F)cc1F | 2,320,569,153 | [O][=C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][Ring2][C][C][Cl][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] |
CN(C1CCN(C(=O)NCC2(NS(C)(=O)=O)CCCCC2)CC1)S(C)(=O)=O | 586,788,751 | [C][N][Branch2][Ring2][=Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C][C][Ring1][O][C][C][Ring2][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
O=C(c1c[nH]c2ccc(F)cc12)N1C[C@@H]2CCN(C(=O)[C@@H]3C[C@H]3C3CC3)[C@@H]2C1 | 1,021,783,902 | [O][=C][Branch1][P][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C@@H1][Ring1][=N][C][Ring1][S] |
Cc1nn(CC(F)(F)F)c(C)c1CC(=O)Oc1ccc2c(c1)NC(=O)CC2 | 186,731,383 | [C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2] |
Cc1ccc(NC(=O)C(=O)N2CC[C@](F)(CO)C2)c(OCc2ccccc2)c1 | 670,253,950 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][F][Branch1][Ring1][C][O][C][Ring1][Branch2][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O] |
CCOCc1ccccc1Cn1c(N2CC[C@H](C(=O)O)C2)nnc1C(C)(C)C | 1,605,644,639 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][#C][N][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2][=N][N][=C][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C] |
COc1cc(OC)cc(N2CC[C@H](N(C)C(=O)c3cc(OC)ns3)C2=O)c1 | 621,900,212 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#C][N][C][C][C@H1][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=N][S][Ring1][#Branch1][C][Ring1][S][=O][=C][Ring2][Ring1][=Branch2] |
COc1ccsc1C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnn(C)c3)CCO2)C1 | 1,834,173,414 | [C][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][O][Ring1][=C][C][Ring2][Ring1][Ring2] |
CN1CCC[C@@H](CCNC[C@H](C#N)CCC#N)C1 | 578,064,740 | [C][N][C][C][C][C@@H1][Branch1][=C][C][C][N][C][C@H1][Branch1][Ring1][C][#N][C][C][C][#N][C][Ring1][P] |