smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[N@@H+]1CCC[C@H]([NH+]2CCCC2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000738334319 1075983524 /nfs/dbraw/zinc/98/35/24/1075983524.db2.gz GHSTZUVMUUWBCD-IBGZPJMESA-N 2 2 415.538 2.194 20 5 HEBDLP O=C(C[N@H+]1CCC[C@H]([NH+]2CCCC2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000738334319 1075983535 /nfs/dbraw/zinc/98/35/35/1075983535.db2.gz GHSTZUVMUUWBCD-IBGZPJMESA-N 2 2 415.538 2.194 20 5 HEBDLP O=C1CN(C[NH+]2CCC(C[NH+]3CCCC3)CC2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000738071954 1075957970 /nfs/dbraw/zinc/95/79/70/1075957970.db2.gz TVBMNZDOAJZDNL-UHFFFAOYSA-N 2 2 401.467 2.129 20 5 HEBDLP O=C(C[N@@H+]1CCC[C@@H]([NH+]2CCCC2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000738334321 1075984001 /nfs/dbraw/zinc/98/40/01/1075984001.db2.gz GHSTZUVMUUWBCD-LJQANCHMSA-N 2 2 415.538 2.194 20 5 HEBDLP O=C(C[N@H+]1CCC[C@@H]([NH+]2CCCC2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000738334321 1075984009 /nfs/dbraw/zinc/98/40/09/1075984009.db2.gz GHSTZUVMUUWBCD-LJQANCHMSA-N 2 2 415.538 2.194 20 5 HEBDLP CN(C)C(=O)C[NH+]1CCC2(CCCN2c2cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn2)CC1 ZINC001165009811 721743956 /nfs/dbraw/zinc/74/39/56/721743956.db2.gz JDIZNPZKHUEGHA-WDZFZDKYSA-N 2 2 416.526 2.045 20 5 HEBDLP O=[N+]([O-])c1cccc(-c2ncn(C[NH+]3CCC(CC[NH+]4CCOCC4)CC3)n2)c1 ZINC000738110142 1075965741 /nfs/dbraw/zinc/96/57/41/1075965741.db2.gz BUGQWHTWMGOLFT-UHFFFAOYSA-N 2 2 400.483 2.245 20 5 HEBDLP C[C@@H]1CC[N@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@H]1n1cc[nH+]c1 ZINC000767432469 1079860974 /nfs/dbraw/zinc/86/09/74/1079860974.db2.gz FVDVHNNSRIVVOD-YLJYHZDGSA-N 2 2 412.494 2.023 20 5 HEBDLP C[C@@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@H]1n1cc[nH+]c1 ZINC000767432469 1079860976 /nfs/dbraw/zinc/86/09/76/1079860976.db2.gz FVDVHNNSRIVVOD-YLJYHZDGSA-N 2 2 412.494 2.023 20 5 HEBDLP C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(C[NH+]2CCC(C[NH+]3CCCC3)CC2)C1=O ZINC000738071434 1075958120 /nfs/dbraw/zinc/95/81/20/1075958120.db2.gz NGZHBDMJULRZDA-NRFANRHFSA-N 2 2 415.494 2.127 20 5 HEBDLP C[NH+]1CCC(CNC(=O)Cn2ncc3ccc([N+](=O)[O-])cc32)([NH+]2CCCCC2)CC1 ZINC000742010706 1076705681 /nfs/dbraw/zinc/70/56/81/1076705681.db2.gz IZFBUCPIEGUYKU-UHFFFAOYSA-N 2 2 414.510 2.011 20 5 HEBDLP C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(C[NH+]2CCC(C[NH+]3CCCC3)CC2)C1=O ZINC000738071437 1075958068 /nfs/dbraw/zinc/95/80/68/1075958068.db2.gz NGZHBDMJULRZDA-OAQYLSRUSA-N 2 2 415.494 2.127 20 5 HEBDLP CN(C)C(=O)C[NH+]1CCC2(CCCN2c2cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn2)CC1 ZINC001165009805 721744090 /nfs/dbraw/zinc/74/40/90/721744090.db2.gz JDIZNPZKHUEGHA-IZZDOVSWSA-N 2 2 416.526 2.045 20 5 HEBDLP C[NH+]1CCC(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)([NH+]2CCCCC2)CC1 ZINC000742012490 1076707572 /nfs/dbraw/zinc/70/75/72/1076707572.db2.gz XSYQAJDIQUINCL-UHFFFAOYSA-N 2 2 405.455 2.183 20 5 HEBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1nc2ccsc2c(Oc2cccc([N+](=O)[O-])c2)n1 ZINC001169071770 1079123805 /nfs/dbraw/zinc/12/38/05/1079123805.db2.gz KICMDOMYEKRWNW-LLVKDONJSA-N 2 2 412.431 2.440 20 5 HEBDLP C[NH+]1CCC(CNC(=O)COc2ccc([N+](=O)[O-])c(F)c2)([NH+]2CCCCC2)CC1 ZINC000742011875 1076707089 /nfs/dbraw/zinc/70/70/89/1076707089.db2.gz SJZDQSFRJLCYSF-UHFFFAOYSA-N 2 2 408.474 2.179 20 5 HEBDLP O=C(C[N@@H+]1CC[C@@H](C[NH+]2CCCCC2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000744409255 1077383200 /nfs/dbraw/zinc/38/32/00/1077383200.db2.gz NXGLQELKQPUAGQ-IBGZPJMESA-N 2 2 415.538 2.051 20 5 HEBDLP O=C(C[N@H+]1CC[C@@H](C[NH+]2CCCCC2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000744409255 1077383207 /nfs/dbraw/zinc/38/32/07/1077383207.db2.gz NXGLQELKQPUAGQ-IBGZPJMESA-N 2 2 415.538 2.051 20 5 HEBDLP O=[N+]([O-])c1cn(C[NH+]2CCC(OCC[NH+]3CCCC3)CC2)nc1-c1ccncc1 ZINC000744441280 1077395697 /nfs/dbraw/zinc/39/56/97/1077395697.db2.gz LNPYKFRSBVHOSK-UHFFFAOYSA-N 2 2 400.483 2.388 20 5 HEBDLP Cc1c([N+](=O)[O-])cc(C(=O)NCC2([NH+]3CCCCC3)CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000742011793 1076706728 /nfs/dbraw/zinc/70/67/28/1076706728.db2.gz PENDSOMTWPOJOA-UHFFFAOYSA-N 2 2 419.482 2.492 20 5 HEBDLP C[C@H]1CC[N@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]1n1cc[nH+]c1 ZINC000767432440 1079861036 /nfs/dbraw/zinc/86/10/36/1079861036.db2.gz FVDVHNNSRIVVOD-PXNSSMCTSA-N 2 2 412.494 2.023 20 5 HEBDLP C[C@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]1n1cc[nH+]c1 ZINC000767432440 1079861037 /nfs/dbraw/zinc/86/10/37/1079861037.db2.gz FVDVHNNSRIVVOD-PXNSSMCTSA-N 2 2 412.494 2.023 20 5 HEBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1nnc(-c2ccccc2[N+](=O)[O-])cc1C(F)(F)F ZINC001169071435 1079124135 /nfs/dbraw/zinc/12/41/35/1079124135.db2.gz DINZSHMLVCOMCE-SNVBAGLBSA-N 2 2 408.340 2.118 20 5 HEBDLP C[C@H]1CC[N@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@H]1n1cc[nH+]c1 ZINC000767432429 1079861007 /nfs/dbraw/zinc/86/10/07/1079861007.db2.gz FVDVHNNSRIVVOD-FXAWDEMLSA-N 2 2 412.494 2.023 20 5 HEBDLP C[C@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@H]1n1cc[nH+]c1 ZINC000767432429 1079861009 /nfs/dbraw/zinc/86/10/09/1079861009.db2.gz FVDVHNNSRIVVOD-FXAWDEMLSA-N 2 2 412.494 2.023 20 5 HEBDLP C[C@@H]1CC[N@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]1n1cc[nH+]c1 ZINC000767432453 1079861053 /nfs/dbraw/zinc/86/10/53/1079861053.db2.gz FVDVHNNSRIVVOD-XLIONFOSSA-N 2 2 412.494 2.023 20 5 HEBDLP C[C@@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]1n1cc[nH+]c1 ZINC000767432453 1079861054 /nfs/dbraw/zinc/86/10/54/1079861054.db2.gz FVDVHNNSRIVVOD-XLIONFOSSA-N 2 2 412.494 2.023 20 5 HEBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1cnc(Cl)nc1Sc1ccc([N+](=O)[O-])cc1 ZINC001169071421 1079124155 /nfs/dbraw/zinc/12/41/55/1079124155.db2.gz CMHSESPGTQRVEP-SNVBAGLBSA-N 2 2 406.855 2.237 20 5 HEBDLP O=[N+]([O-])c1cn(C[NH+]2CCC(CC[NH+]3CCOCC3)CC2)nc1-c1ccncc1 ZINC000742149397 1076765494 /nfs/dbraw/zinc/76/54/94/1076765494.db2.gz IWQGFRSAVKOTTK-UHFFFAOYSA-N 2 2 400.483 2.245 20 5 HEBDLP CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCC1([NH+]2CCCCC2)CC[NH+](C)CC1 ZINC000742011202 1076707071 /nfs/dbraw/zinc/70/70/71/1076707071.db2.gz KRBFXRHQTZUPRM-UHFFFAOYSA-N 2 2 403.527 2.341 20 5 HEBDLP O=C(C[N@@H+]1CC[C@H](C[NH+]2CCCCC2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000744409256 1077383276 /nfs/dbraw/zinc/38/32/76/1077383276.db2.gz NXGLQELKQPUAGQ-LJQANCHMSA-N 2 2 415.538 2.051 20 5 HEBDLP O=C(C[N@H+]1CC[C@H](C[NH+]2CCCCC2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000744409256 1077383280 /nfs/dbraw/zinc/38/32/80/1077383280.db2.gz NXGLQELKQPUAGQ-LJQANCHMSA-N 2 2 415.538 2.051 20 5 HEBDLP C[NH+](C)CCNC(=O)C1CC[NH+](Cc2ccc(Br)c([N+](=O)[O-])c2)CC1 ZINC000769159422 1080977548 /nfs/dbraw/zinc/97/75/48/1080977548.db2.gz BNILWFPWSJRYNA-UHFFFAOYSA-N 2 2 413.316 2.247 20 5 HEBDLP Cc1c(C(=O)NCC2([NH+]3CCCCC3)CC[NH+](C)CC2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000742011222 1080021859 /nfs/dbraw/zinc/02/18/59/1080021859.db2.gz LUWOKDZTWCSMAC-UHFFFAOYSA-N 2 2 419.482 2.492 20 5 HEBDLP