smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CC[N@H+](Cc2ccc([N+](=O)[O-])cc2F)C[C@H]1n1cc[nH+]c1 ZINC000252510830 432381452 /nfs/dbraw/zinc/38/14/52/432381452.db2.gz CAKLQGSXOLKYSA-MLGOLLRUSA-N 2 2 318.352 3.014 50 5 DGBALP C[C@@H]1CC[N@@H+](Cc2ccc([N+](=O)[O-])cc2F)C[C@H]1n1cc[nH+]c1 ZINC000252510830 432381454 /nfs/dbraw/zinc/38/14/54/432381454.db2.gz CAKLQGSXOLKYSA-MLGOLLRUSA-N 2 2 318.352 3.014 50 5 DGBALP C/C(=C/c1cccc([N+](=O)[O-])c1)C[NH2+][C@@H]1C[N@H+](C2CC2)C[C@H]1C ZINC000469161110 533384594 /nfs/dbraw/zinc/38/45/94/533384594.db2.gz ZMHNUVQDMDGFQC-HMRLOROQSA-N 2 2 315.417 3.070 50 5 DGBALP C/C(=C/c1cccc([N+](=O)[O-])c1)C[NH2+][C@@H]1C[N@@H+](C2CC2)C[C@H]1C ZINC000469161110 533384601 /nfs/dbraw/zinc/38/46/01/533384601.db2.gz ZMHNUVQDMDGFQC-HMRLOROQSA-N 2 2 315.417 3.070 50 5 DGBALP C/C(=C\c1cccc([N+](=O)[O-])c1)C[NH2+][C@H]1C[N@H+](C2CC2)C[C@H]1C ZINC000685939869 549810526 /nfs/dbraw/zinc/81/05/26/549810526.db2.gz ZMHNUVQDMDGFQC-TXAYFTGUSA-N 2 2 315.417 3.070 50 5 DGBALP C/C(=C\c1cccc([N+](=O)[O-])c1)C[NH2+][C@H]1C[N@@H+](C2CC2)C[C@H]1C ZINC000685939869 549810529 /nfs/dbraw/zinc/81/05/29/549810529.db2.gz ZMHNUVQDMDGFQC-TXAYFTGUSA-N 2 2 315.417 3.070 50 5 DGBALP C[C@H]([NH2+]CCc1cn2ccccc2[nH+]1)c1ccc([N+](=O)[O-])cc1 ZINC000089904920 431884656 /nfs/dbraw/zinc/88/46/56/431884656.db2.gz KPQWSACZRQXAJR-ZDUSSCGKSA-N 2 2 310.357 3.136 50 5 DGBALP C[C@H]1CC[N@H+](Cc2ccc([N+](=O)[O-])cc2F)C[C@H]1n1cc[nH+]c1 ZINC000252510829 432380954 /nfs/dbraw/zinc/38/09/54/432380954.db2.gz CAKLQGSXOLKYSA-BLLLJJGKSA-N 2 2 318.352 3.014 50 5 DGBALP C[C@H]1CC[N@@H+](Cc2ccc([N+](=O)[O-])cc2F)C[C@H]1n1cc[nH+]c1 ZINC000252510829 432380959 /nfs/dbraw/zinc/38/09/59/432380959.db2.gz CAKLQGSXOLKYSA-BLLLJJGKSA-N 2 2 318.352 3.014 50 5 DGBALP CC1CC[NH+](C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000004803838 181154102 /nfs/dbraw/zinc/15/41/02/181154102.db2.gz SLXAYXUGCFSKLL-UHFFFAOYSA-N 2 2 317.433 3.291 50 5 DGBALP c1ccc2cc3c(NCC[NH+]4CCOCC4)cc[nH+]c3cc2c1 ZINC000000196200 431144257 /nfs/dbraw/zinc/14/42/57/431144257.db2.gz PLCWPZZXOZWYJR-UHFFFAOYSA-N 2 2 307.397 3.132 50 5 aggregator DGBALP C[C@@H]1CC[N@H+](Cc2cc(F)ccc2[N+](=O)[O-])C[C@H]1n1cc[nH+]c1 ZINC000245565626 432844985 /nfs/dbraw/zinc/84/49/85/432844985.db2.gz DTJPWBAYUZGVRI-MLGOLLRUSA-N 2 2 318.352 3.014 50 5 DGBALP C[C@@H]1CC[N@@H+](Cc2cc(F)ccc2[N+](=O)[O-])C[C@H]1n1cc[nH+]c1 ZINC000245565626 432844988 /nfs/dbraw/zinc/84/49/88/432844988.db2.gz DTJPWBAYUZGVRI-MLGOLLRUSA-N 2 2 318.352 3.014 50 5 DGBALP Cc1cc(NCC[NH+]2CCOCC2)c2ccc3ccccc3c2[nH+]1 ZINC000020229057 182199697 /nfs/dbraw/zinc/19/96/97/182199697.db2.gz NXGXYRFMQIASBS-UHFFFAOYSA-N 2 2 321.424 3.441 50 5 DGBALP CC(C)c1ccc(C[NH2+]C2CC[NH+](C3CC3)CC2)cc1[N+](=O)[O-] ZINC000071793375 431287052 /nfs/dbraw/zinc/28/70/52/431287052.db2.gz NIFRBKNKPUORRW-UHFFFAOYSA-N 2 2 317.433 3.435 50 5 DGBALP Cc1c(C[N@@H+]2CCC[C@@H](c3[nH]cc[nH+]3)C2)cccc1[N+](=O)[O-] ZINC000080959127 431780503 /nfs/dbraw/zinc/78/05/03/431780503.db2.gz JVHCBOAMCFPFCP-CQSZACIVSA-N 2 2 300.362 3.006 50 5 DGBALP C[C@H]1CC[N@H+](Cc2cc(F)ccc2[N+](=O)[O-])C[C@@H]1n1cc[nH+]c1 ZINC000097032371 185399335 /nfs/dbraw/zinc/39/93/35/185399335.db2.gz DTJPWBAYUZGVRI-LRDDRELGSA-N 2 2 318.352 3.014 50 5 DGBALP C[C@H]1CC[N@@H+](Cc2cc(F)ccc2[N+](=O)[O-])C[C@@H]1n1cc[nH+]c1 ZINC000097032371 185399336 /nfs/dbraw/zinc/39/93/36/185399336.db2.gz DTJPWBAYUZGVRI-LRDDRELGSA-N 2 2 318.352 3.014 50 5 DGBALP O=[N+]([O-])c1ccc(C[NH+]2CCC([NH+]3CCCCCC3)CC2)cc1 ZINC000004955949 181179126 /nfs/dbraw/zinc/17/91/26/181179126.db2.gz RHMUINAFPFUUFL-UHFFFAOYSA-N 2 2 317.433 3.435 50 5 DGBALP C[N+](C)(C)CCN(Cc1ccc(Cl)cc1)c1cccc[nH+]1 ZINC000020230509 182199233 /nfs/dbraw/zinc/19/92/33/182199233.db2.gz CCYCJDYRWZROCX-UHFFFAOYSA-N 2 2 304.845 3.448 50 5 DGBALP O=[N+]([O-])c1ccc(C[NH+]2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000000243785 431154291 /nfs/dbraw/zinc/15/42/91/431154291.db2.gz GXURWRJBLAJNHS-UHFFFAOYSA-N 2 2 303.406 3.045 50 5 DGBALP Cc1c(C[N@@H+]2CCC[C@H](c3[nH]cc[nH+]3)C2)cccc1[N+](=O)[O-] ZINC000080959126 431780685 /nfs/dbraw/zinc/78/06/85/431780685.db2.gz JVHCBOAMCFPFCP-AWEZNQCLSA-N 2 2 300.362 3.006 50 5 DGBALP C[C@H]1CC[N@H+](Cc2ccc([N+](=O)[O-])cc2F)C[C@@H]1n1cc[nH+]c1 ZINC000095981729 431932185 /nfs/dbraw/zinc/93/21/85/431932185.db2.gz CAKLQGSXOLKYSA-LRDDRELGSA-N 2 2 318.352 3.014 50 5 DGBALP C[C@H]1CC[N@@H+](Cc2ccc([N+](=O)[O-])cc2F)C[C@@H]1n1cc[nH+]c1 ZINC000095981729 431932187 /nfs/dbraw/zinc/93/21/87/431932187.db2.gz CAKLQGSXOLKYSA-LRDDRELGSA-N 2 2 318.352 3.014 50 5 DGBALP C[C@H]1CC[N@H+](Cc2cc(F)ccc2[N+](=O)[O-])C[C@H]1n1cc[nH+]c1 ZINC000245565624 432844302 /nfs/dbraw/zinc/84/43/02/432844302.db2.gz DTJPWBAYUZGVRI-BLLLJJGKSA-N 2 2 318.352 3.014 50 5 DGBALP C[C@H]1CC[N@@H+](Cc2cc(F)ccc2[N+](=O)[O-])C[C@H]1n1cc[nH+]c1 ZINC000245565624 432844303 /nfs/dbraw/zinc/84/43/03/432844303.db2.gz DTJPWBAYUZGVRI-BLLLJJGKSA-N 2 2 318.352 3.014 50 5 DGBALP C/C(=C\c1cccc([N+](=O)[O-])c1)C[NH2+][C@@H]1C[N@H+](C2CC2)C[C@@H]1C ZINC000469161154 533409934 /nfs/dbraw/zinc/40/99/34/533409934.db2.gz ZMHNUVQDMDGFQC-LEDHSJFXSA-N 2 2 315.417 3.070 50 5 DGBALP C/C(=C\c1cccc([N+](=O)[O-])c1)C[NH2+][C@@H]1C[N@@H+](C2CC2)C[C@@H]1C ZINC000469161154 533409942 /nfs/dbraw/zinc/40/99/42/533409942.db2.gz ZMHNUVQDMDGFQC-LEDHSJFXSA-N 2 2 315.417 3.070 50 5 DGBALP C/C(=C\c1cccc([N+](=O)[O-])c1)C[NH2+][C@H]1C[N@H+](C2CC2)C[C@@H]1C ZINC000685939868 549810403 /nfs/dbraw/zinc/81/04/03/549810403.db2.gz ZMHNUVQDMDGFQC-SPRDODIZSA-N 2 2 315.417 3.070 50 5 DGBALP C/C(=C\c1cccc([N+](=O)[O-])c1)C[NH2+][C@H]1C[N@@H+](C2CC2)C[C@@H]1C ZINC000685939868 549810406 /nfs/dbraw/zinc/81/04/06/549810406.db2.gz ZMHNUVQDMDGFQC-SPRDODIZSA-N 2 2 315.417 3.070 50 5 DGBALP C/C(=C/c1cccc([N+](=O)[O-])c1)C[NH2+][C@@H]1C[N@H+](C2CC2)C[C@@H]1C ZINC000469161215 533384808 /nfs/dbraw/zinc/38/48/08/533384808.db2.gz ZMHNUVQDMDGFQC-YZIUUIQLSA-N 2 2 315.417 3.070 50 5 DGBALP C/C(=C/c1cccc([N+](=O)[O-])c1)C[NH2+][C@@H]1C[N@@H+](C2CC2)C[C@@H]1C ZINC000469161215 533384812 /nfs/dbraw/zinc/38/48/12/533384812.db2.gz ZMHNUVQDMDGFQC-YZIUUIQLSA-N 2 2 315.417 3.070 50 5 DGBALP C[C@@H]1CC[N@H+](Cc2cc(F)ccc2[N+](=O)[O-])C[C@@H]1n1cc[nH+]c1 ZINC000097032370 185399492 /nfs/dbraw/zinc/39/94/92/185399492.db2.gz DTJPWBAYUZGVRI-WBMJQRKESA-N 2 2 318.352 3.014 50 5 DGBALP C[C@@H]1CC[N@@H+](Cc2cc(F)ccc2[N+](=O)[O-])C[C@@H]1n1cc[nH+]c1 ZINC000097032370 185399493 /nfs/dbraw/zinc/39/94/93/185399493.db2.gz DTJPWBAYUZGVRI-WBMJQRKESA-N 2 2 318.352 3.014 50 5 DGBALP Cc1[nH+]c2ccccc2n1CC[NH2+]Cc1ccccc1[N+](=O)[O-] ZINC000057338321 184033690 /nfs/dbraw/zinc/03/36/90/184033690.db2.gz MXJCVAWKLSDIHE-UHFFFAOYSA-N 2 2 310.357 3.043 50 5 DGBALP C/C(=C\c1cccc([N+](=O)[O-])c1)C[NH2+][C@@H]1C[N@H+](C2CC2)C[C@H]1C ZINC000469160817 533409639 /nfs/dbraw/zinc/40/96/39/533409639.db2.gz ZMHNUVQDMDGFQC-DJMYYBMESA-N 2 2 315.417 3.070 50 5 DGBALP C/C(=C\c1cccc([N+](=O)[O-])c1)C[NH2+][C@@H]1C[N@@H+](C2CC2)C[C@H]1C ZINC000469160817 533409644 /nfs/dbraw/zinc/40/96/44/533409644.db2.gz ZMHNUVQDMDGFQC-DJMYYBMESA-N 2 2 315.417 3.070 50 5 DGBALP C[C@@H]1CC[N@H+](Cc2ccc([N+](=O)[O-])cc2F)C[C@@H]1n1cc[nH+]c1 ZINC000095981728 431932044 /nfs/dbraw/zinc/93/20/44/431932044.db2.gz CAKLQGSXOLKYSA-WBMJQRKESA-N 2 2 318.352 3.014 50 5 DGBALP C[C@@H]1CC[N@@H+](Cc2ccc([N+](=O)[O-])cc2F)C[C@@H]1n1cc[nH+]c1 ZINC000095981728 431932047 /nfs/dbraw/zinc/93/20/47/431932047.db2.gz CAKLQGSXOLKYSA-WBMJQRKESA-N 2 2 318.352 3.014 50 5 DGBALP C[C@@H]([NH2+]CCc1cn2ccccc2[nH+]1)c1ccc([N+](=O)[O-])cc1 ZINC000089904921 431884575 /nfs/dbraw/zinc/88/45/75/431884575.db2.gz KPQWSACZRQXAJR-CYBMUJFWSA-N 2 2 310.357 3.136 50 5 DGBALP