smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[N@H+]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 ZINC000074258509 382327675 /nfs/dbraw/zinc/32/76/75/382327675.db2.gz PQJMZORVBWZENY-UHFFFAOYSA-N 1 1 305.382 -0.122 10 30 DBEEMO C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@@H]2CC[N@@H+](C)C[C@H]21 ZINC000408026560 298275627 /nfs/dbraw/zinc/27/56/27/298275627.db2.gz FOMSOGRJESBBQI-JHJVBQTASA-N 1 1 316.427 -0.130 10 30 DBEEMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)N2CCO[C@H](CO)C2)C1 ZINC000330242522 336128780 /nfs/dbraw/zinc/12/87/80/336128780.db2.gz CFGPLWMXTDZUGL-KGLIPLIRSA-N 1 1 315.414 -0.050 10 30 DBEEMO Cc1nc([C@@H]2CN(C(=O)NC[C@H]3CN(C)CCO3)CCO2)n[nH]1 ZINC000330345686 336173091 /nfs/dbraw/zinc/17/30/91/336173091.db2.gz FMRFSHZNHCSJNN-RYUDHWBXSA-N 1 1 324.385 -0.269 10 30 DBEEMO CN1C(=O)N[C@@]2(CCN(C(=O)NC[C@@H]3CCC[N@H+]3C)C2)C1=O ZINC000329236139 378467925 /nfs/dbraw/zinc/46/79/25/378467925.db2.gz 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C#CCNC(=O)c1ccc(N2C[C@H]3OCC[N@H+](C)[C@H]3C2)nc1 ZINC000153149529 375003424 /nfs/dbraw/zinc/00/34/24/375003424.db2.gz LWJWHFKABNYUHS-UONOGXRCSA-N 1 1 300.362 -0.036 10 30 DBEEMO CN(C(=O)NCCC(=O)N1CC[NH+](C)CC1)[C@@H]1CCNC1=O ZINC000328811110 378184797 /nfs/dbraw/zinc/18/47/97/378184797.db2.gz FCAKLJOFJQCQQD-LLVKDONJSA-N 1 1 311.386 -0.275 10 30 DBEEMO [O-]C(=[NH+][C@H]1COC[C@H]1n1ccnn1)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000329387514 378479560 /nfs/dbraw/zinc/47/95/60/378479560.db2.gz QXYIHGRMWJBRFH-FRRDWIJNSA-N 1 1 306.370 -0.088 10 30 DBEEMO C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@@H]2CC[N@@H+](C)C[C@@H]21 ZINC000408027514 392687717 /nfs/dbraw/zinc/68/77/17/392687717.db2.gz LTHKKSSATUCTJK-FRRDWIJNSA-N 1 1 316.427 -0.272 10 30 DBEEMO C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@H]2CC[N@@H+](C)C[C@H]21 ZINC000408026563 298276063 /nfs/dbraw/zinc/27/60/63/298276063.db2.gz FOMSOGRJESBBQI-UPJWGTAASA-N 1 1 316.427 -0.130 10 30 DBEEMO C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)N[C@@H]1CC(=O)N(C)C1 ZINC000329630501 336020130 /nfs/dbraw/zinc/02/01/30/336020130.db2.gz VMHKGXGNOLTXSP-JHJVBQTASA-N 1 1 310.398 -0.074 10 30 DBEEMO C[NH+]=C(NC[C@@H]1CN(C)CCO1)N[C@@H]1CN(C2CC2)C[C@@H]1C ZINC000261681486 664109168 /nfs/dbraw/zinc/10/91/68/664109168.db2.gz DENCABXLDJRRRD-NWANDNLSSA-N 1 1 309.458 -0.035 10 30 DBEEMO CN(C(=O)NCCC(=O)N1CC[NH+](C)CC1)[C@H]1CCNC1=O ZINC000328811112 378185180 /nfs/dbraw/zinc/18/51/80/378185180.db2.gz FCAKLJOFJQCQQD-NSHDSACASA-N 1 1 311.386 -0.275 10 30 DBEEMO C[N@@H+]1CCO[C@@H](C[NH+]=C([O-])N2CCC[C@H]2Cn2ccnn2)C1 ZINC000329114801 378459414 /nfs/dbraw/zinc/45/94/14/378459414.db2.gz HXTFWDFEJRYNEI-STQMWFEESA-N 1 1 308.386 -0.013 10 30 DBEEMO C[N@H+]1CCO[C@@H](C[NH+]=C([O-])N2CCC[C@H]2Cn2ccnn2)C1 ZINC000329114801 378459425 /nfs/dbraw/zinc/45/94/25/378459425.db2.gz HXTFWDFEJRYNEI-STQMWFEESA-N 1 1 308.386 -0.013 10 30 DBEEMO C[C@@H](O)CN1CCN(C(=O)NCC[NH+]2CCSCC2)CC1 ZINC000329271973 334874516 /nfs/dbraw/zinc/87/45/16/334874516.db2.gz IIBUWCSZSBZKQB-CYBMUJFWSA-N 1 1 316.471 -0.052 10 30 DBEEMO CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NC[C@@H](C)C[NH+]1CCOCC1 ZINC000330290488 336135729 /nfs/dbraw/zinc/13/57/29/336135729.db2.gz FWWWSZOMJDXOIE-KWCYVHTRSA-N 1 1 313.398 -0.107 10 30 DBEEMO C[C@H]1C[N@H+](C2CCN(C(=O)NCc3nnn(C)n3)CC2)CCO1 ZINC000330302880 336145921 /nfs/dbraw/zinc/14/59/21/336145921.db2.gz JQFZFKTVCNCQDR-NSHDSACASA-N 1 1 323.401 -0.191 10 30 DBEEMO CN1CCN(C(=O)NCCC(=O)N2CC[NH+](C)CC2)C[C@@H]1C#N ZINC000329927884 530066686 /nfs/dbraw/zinc/06/66/86/530066686.db2.gz LZYMWOPAHKQHID-ZDUSSCGKSA-N 1 1 322.413 -0.796 10 30 DBEEMO C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@@H]2CC[N@@H+](C)C[C@H]21 ZINC000408027515 374689598 /nfs/dbraw/zinc/68/95/98/374689598.db2.gz LTHKKSSATUCTJK-JHJVBQTASA-N 1 1 316.427 -0.272 10 30 DBEEMO CN1CCO[C@H](CNC(=O)NCC[NH+]2CCSCC2)C1 ZINC000329434940 378484217 /nfs/dbraw/zinc/48/42/17/378484217.db2.gz LIMFRNLDYQLXRC-GFCCVEGCSA-N 1 1 302.444 -0.131 10 30 DBEEMO COCC[N@@H+]1CCN(C(=O)NC[C@@H]2COCCO2)C[C@@H]1C ZINC000329644112 336025978 /nfs/dbraw/zinc/02/59/78/336025978.db2.gz JAUBOJJYQPARGW-QWHCGFSZSA-N 1 1 301.387 -0.032 10 30 DBEEMO COCC[N@H+]1CCN(C(=O)NC[C@@H]2COCCO2)C[C@@H]1C ZINC000329644112 336025980 /nfs/dbraw/zinc/02/59/80/336025980.db2.gz JAUBOJJYQPARGW-QWHCGFSZSA-N 1 1 301.387 -0.032 10 30 DBEEMO NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])C[NH2+]CCc1ccncc1 ZINC000013518012 374408895 /nfs/dbraw/zinc/40/88/95/374408895.db2.gz GMXZJOPNIZHAQE-LBPRGKRZSA-N 1 1 309.374 -0.583 10 30 DBEEMO NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])C[NH2+]CCc1ccccc1N ZINC000013517970 374409100 /nfs/dbraw/zinc/40/91/00/374409100.db2.gz UUWMPNWLGHAODZ-LBPRGKRZSA-N 1 1 323.401 -0.396 10 30 DBEEMO O=C(C[NH+]1CCC1)N1CCN(C(=O)ON2C(=O)CCC2=O)CC1 ZINC000145755379 375234592 /nfs/dbraw/zinc/23/45/92/375234592.db2.gz HKAQTSYITLEJEN-UHFFFAOYSA-N 1 1 324.337 -0.963 10 30 DBEEMO CO[C@H]1C[C@@H](CN(C)C(=O)CNc2ccc(C#N)cn2)[N@@H+](C)C1 ZINC000348704760 412422088 /nfs/dbraw/zinc/42/20/88/412422088.db2.gz QOXVXMMWZKOUGS-KBPBESRZSA-N 1 1 317.393 0.543 10 30 DBEEMO C[NH+]1CCN(C(=O)CCNC(=O)N[C@@H]2CCCNC2=O)CC1 ZINC000328690890 334749108 /nfs/dbraw/zinc/74/91/08/334749108.db2.gz QYXGXDPQEQYWPX-LLVKDONJSA-N 1 1 311.386 -0.227 10 30 DBEEMO C[C@@H](O)C[NH+]1CCN(C(=O)NC[C@@H]2CC(=O)N(C3CC3)C2)CC1 ZINC000329520362 335988823 /nfs/dbraw/zinc/98/88/23/335988823.db2.gz FINICQIYCGWMDO-OLZOCXBDSA-N 1 1 324.425 -0.090 10 30 DBEEMO C[C@@H]1CN(C(=O)NCc2cnnn2C)C[C@H]1[NH+]1CCOCC1 ZINC000329716223 336067305 /nfs/dbraw/zinc/06/73/05/336067305.db2.gz WCWZDBKSVHZQOJ-DGCLKSJQSA-N 1 1 308.386 -0.118 10 30 DBEEMO CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NC[C@H](C)C[NH+]1CCOCC1 ZINC000330290487 336135603 /nfs/dbraw/zinc/13/56/03/336135603.db2.gz FWWWSZOMJDXOIE-FPMFFAJLSA-N 1 1 313.398 -0.107 10 30 DBEEMO CN(CCC#N)C(=O)CC[N@H+]1C[C@@H](O)[C@H](Oc2cnn(C)c2)C1 ZINC000599506285 376311023 /nfs/dbraw/zinc/31/10/23/376311023.db2.gz FQACIJZLBYYNIL-ZIAGYGMSSA-N 1 1 321.381 -0.394 10 30 DBEEMO C=CCNC(=O)NC(=O)CN1CC[N@@H+](C[C@@H](C)O)[C@H](CC)C1 ZINC000105824975 392640945 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