smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCCN1C(=O)S/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O ZINC000409236228 570585746 /nfs/dbraw/zinc/58/57/46/570585746.db2.gz FDKCAHKFFYGAKZ-XYOKQWHBSA-N 0 1 368.367 2.382 40 5 FEBBMN O=[N+]([O-])c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000006061199 204235930 /nfs/dbraw/zinc/23/59/30/204235930.db2.gz VJTSNKHLXJXQDA-IBGZPJMESA-N 0 1 371.437 2.152 40 5 FEBBMN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000042665507 205097433 /nfs/dbraw/zinc/09/74/33/205097433.db2.gz UIBHHDWGHWHGRR-UHFFFAOYSA-N 0 1 370.408 2.108 40 5 FEBBMN Cn1c(=O)sc2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000225037761 548730424 /nfs/dbraw/zinc/73/04/24/548730424.db2.gz VWHUXCKTKWTDPF-UHFFFAOYSA-N 0 1 365.392 2.309 40 5 FEBBMN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000019936605 220305916 /nfs/dbraw/zinc/30/59/16/220305916.db2.gz NXPPJVHFJCETMK-UHFFFAOYSA-N 0 1 363.351 2.149 40 5 FEBBMN O=C1NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)N1 ZINC000408917496 558690062 /nfs/dbraw/zinc/69/00/62/558690062.db2.gz VPOOXDPLZFXHBF-KPKJPENVSA-N 0 1 370.277 2.476 40 5 FEBBMN CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccn2)N[C@H](c2ccccn2)[C@H]1[N+](=O)[O-] ZINC000012402022 539558321 /nfs/dbraw/zinc/55/83/21/539558321.db2.gz PDCGKLLRCGMRSP-FPCVCCKLSA-N 0 1 357.370 2.179 40 5 FEBBMN COc1cccc(N2CCN(C(=N)Nc3ncccc3[N+](=O)[O-])CC2)c1 ZINC000225245980 132284488 /nfs/dbraw/zinc/28/44/88/132284488.db2.gz IVGZRSNDVGCAHO-UHFFFAOYSA-N 0 1 356.386 2.167 40 5 FEBBMN Cc1ccccc1-c1noc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000223580938 548722165 /nfs/dbraw/zinc/72/21/65/548722165.db2.gz SMHGFAIBUKIUKZ-UHFFFAOYSA-N 0 1 374.378 2.432 40 5 FEBBMN COc1ccc([C@H]([NH3+])c2nc(-c3cc([N+](=O)[O-])ccc3[O-])n[nH]2)cc1OC ZINC000095533902 542982514 /nfs/dbraw/zinc/98/25/14/542982514.db2.gz YBZPYTQYPWKYQX-HNNXBMFYSA-N 0 1 371.353 2.151 40 5 FEBBMN CC(=O)c1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000225209750 132284304 /nfs/dbraw/zinc/28/43/04/132284304.db2.gz LYQUXEUVENNPQX-UHFFFAOYSA-N 0 1 374.441 2.108 40 5 FEBBMN COc1cc(/C=C2/NC(=O)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000409050173 263520598 /nfs/dbraw/zinc/52/05/98/263520598.db2.gz ZVNHCGCUCLIVKL-RIYZIHGNSA-N 0 1 369.333 2.363 40 5 FEBBMN COCCCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)C1=O ZINC000409236156 570585552 /nfs/dbraw/zinc/58/55/52/570585552.db2.gz RNWSCFIXRLPNFL-KPKJPENVSA-N 0 1 368.367 2.382 40 5 FEBBMN CN1CCN(c2ccc([N+](=O)[O-])c(-n3ncc4ccccc4c3=O)c2)CC1 ZINC000010231835 539514287 /nfs/dbraw/zinc/51/42/87/539514287.db2.gz CJHTVRVUXGVLMD-UHFFFAOYSA-N 0 1 365.393 2.046 40 5 FEBBMN Cn1c(=O)sc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000225037821 548730490 /nfs/dbraw/zinc/73/04/90/548730490.db2.gz RULUTRNUTCMVOX-UHFFFAOYSA-N 0 1 365.392 2.309 40 5 FEBBMN O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)c(N2CCOCC2)c1 ZINC000020611813 539675804 /nfs/dbraw/zinc/67/58/04/539675804.db2.gz BUGSSZUOQKZEIX-UHFFFAOYSA-N 0 1 363.395 2.232 40 5 FEBBMN COc1ccc([C@H](N)c2nnc(-c3ccc(OC)c([N+](=O)[O-])c3)[nH]2)cc1 ZINC000095533758 542982794 /nfs/dbraw/zinc/98/27/94/542982794.db2.gz ARZYLNNEXOBXSF-HNNXBMFYSA-N 0 1 355.354 2.445 40 5 FEBBMN O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc([N+](=O)[O-])cc1O ZINC000033660079 539975462 /nfs/dbraw/zinc/97/54/62/539975462.db2.gz PBBOXNIGQCSORA-UHFFFAOYSA-N 0 1 350.312 2.334 40 5 FEBBMN CC1(C)C([N+](=O)[O-])[C@@H](c2cccnc2)N[C@H](c2cccnc2)[C@@H]1[N+](=O)[O-] ZINC000033929638 539976099 /nfs/dbraw/zinc/97/60/99/539976099.db2.gz WIDNSRAMENAQDC-WCVJEAGWSA-N 0 1 357.370 2.179 40 5 FEBBMN COc1cccc([C@H](N)c2nnc(-c3ccc(OC)c([N+](=O)[O-])c3)[nH]2)c1 ZINC000095533616 542983140 /nfs/dbraw/zinc/98/31/40/542983140.db2.gz QPYPNBWSNNUWHV-HNNXBMFYSA-N 0 1 355.354 2.445 40 5 FEBBMN CCn1c2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)cc2oc1=O ZINC000223350551 548719621 /nfs/dbraw/zinc/71/96/21/548719621.db2.gz XCCSLOZWYJJGIM-UHFFFAOYSA-N 0 1 363.351 2.323 40 5 FEBBMN COc1cccc([C@@H](N)c2nnc(-c3ccc(OC)c([N+](=O)[O-])c3)[nH]2)c1 ZINC000095533617 542982937 /nfs/dbraw/zinc/98/29/37/542982937.db2.gz QPYPNBWSNNUWHV-OAHLLOKOSA-N 0 1 355.354 2.445 40 5 FEBBMN COc1cc([N+](=O)[O-])cc(C=c2sc3nc4ccccc4n3c2=O)c1O ZINC000250275697 549640546 /nfs/dbraw/zinc/64/05/46/549640546.db2.gz AOTYPMQGQNNCRA-UHFFFAOYSA-N 0 1 369.358 2.079 40 5 FEBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1NS(C)(=O)=O ZINC000409409276 570588109 /nfs/dbraw/zinc/58/81/09/570588109.db2.gz GSGUYPMNKCBPKJ-UHFFFAOYSA-N 0 1 365.367 2.227 40 5 FEBBMN CC1(C)[C@@H]([N+](=O)[O-])[C@H](c2ccccn2)N[C@H](c2ccccn2)[C@@H]1[N+](=O)[O-] ZINC000012402021 539558055 /nfs/dbraw/zinc/55/80/55/539558055.db2.gz PDCGKLLRCGMRSP-FZKCQIBNSA-N 0 1 357.370 2.179 40 5 FEBBMN COc1ccc([C@@H](N)c2nnc(-c3ccc(OC)c([N+](=O)[O-])c3)[nH]2)cc1 ZINC000095533759 542982701 /nfs/dbraw/zinc/98/27/01/542982701.db2.gz ARZYLNNEXOBXSF-OAHLLOKOSA-N 0 1 355.354 2.445 40 5 FEBBMN CC(C)(C)OC(=O)NC1CCN(C(=N)Nc2ncccc2[N+](=O)[O-])CC1 ZINC000225242824 548732767 /nfs/dbraw/zinc/73/27/67/548732767.db2.gz YJRRHPYXGYNDNY-UHFFFAOYSA-N 0 1 364.406 2.326 40 5 FEBBMN Cc1cccc(-c2noc(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000041152903 540013269 /nfs/dbraw/zinc/01/32/69/540013269.db2.gz WTRSZNRXYVBTEZ-UHFFFAOYSA-N 0 1 374.378 2.432 40 5 FEBBMN COC(=O)c1cccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2C)c1 ZINC000223792656 548724701 /nfs/dbraw/zinc/72/47/01/548724701.db2.gz LYXUAVYWYYMVGR-UHFFFAOYSA-N 0 1 350.352 2.491 40 5 FEBBMN CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc([N+](=O)[O-])c1O ZINC000409136734 570731232 /nfs/dbraw/zinc/73/12/32/570731232.db2.gz UYUZEUIOXADMQB-XYOKQWHBSA-N 0 1 368.367 2.382 40 5 FEBBMN CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O ZINC000409096551 570581342 /nfs/dbraw/zinc/58/13/42/570581342.db2.gz JZACUGCAGWYUGL-WUXMJOGZSA-N 0 1 366.351 2.288 40 5 FEBBMN O=[N+]([O-])c1ccc(OC[C@H](O)CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000006061204 204235858 /nfs/dbraw/zinc/23/58/58/204235858.db2.gz VJTSNKHLXJXQDA-LJQANCHMSA-N 0 1 371.437 2.152 40 5 FEBBMN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1O ZINC000409412511 570758757 /nfs/dbraw/zinc/75/87/57/570758757.db2.gz RGLVVMDXAIPVIE-UHFFFAOYSA-N 0 1 361.266 2.004 40 5 FEBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CCOC)C2=O)c1O ZINC000409133657 570582431 /nfs/dbraw/zinc/58/24/31/570582431.db2.gz MWNVONMPIJSSOF-KPKJPENVSA-N 0 1 368.367 2.382 40 5 FEBBMN COc1ccccc1N1CCN(C(=N)Nc2ncccc2[N+](=O)[O-])CC1 ZINC000225244099 537063155 /nfs/dbraw/zinc/06/31/55/537063155.db2.gz WPKUPOQULXTRAJ-UHFFFAOYSA-N 0 1 356.386 2.167 40 5 FEBBMN O=C1c2ccccc2C(=O)N1CCc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000072219820 541795920 /nfs/dbraw/zinc/79/59/20/541795920.db2.gz JFISOMQHWNLKMR-UHFFFAOYSA-N 0 1 363.333 2.219 40 5 FEBBMN CC1(C)C([N+](=O)[O-])[C@H](c2cccnc2)N[C@@H](c2cccnc2)[C@H]1[N+](=O)[O-] ZINC000245232494 520682924 /nfs/dbraw/zinc/68/29/24/520682924.db2.gz WIDNSRAMENAQDC-CAOSSQGBSA-N 0 1 357.370 2.179 40 5 FEBBMN Nc1nn(CC(=O)c2ccc([N+](=O)[O-])cc2)c(=S)n1Nc1ccncc1 ZINC000028535051 539833708 /nfs/dbraw/zinc/83/37/08/539833708.db2.gz NEJUABSCEWRPKX-UHFFFAOYSA-N 0 1 371.382 2.058 40 5 FEBBMN O=[N+]([O-])c1ccccc1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 ZINC000006061201 207127372 /nfs/dbraw/zinc/12/73/72/207127372.db2.gz OGLRGGYRJDHDLU-SFHVURJKSA-N 0 1 371.437 2.152 40 5 FEBBMN CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccn2)N[C@H](c2ccccn2)[C@@H]1[N+](=O)[O-] ZINC000036110382 208145664 /nfs/dbraw/zinc/14/56/64/208145664.db2.gz PDCGKLLRCGMRSP-WCVJEAGWSA-N 0 1 357.370 2.179 40 5 FEBBMN CCn1c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2oc1=O ZINC000019936810 539670653 /nfs/dbraw/zinc/67/06/53/539670653.db2.gz VTSNHPCOTQPKNS-UHFFFAOYSA-N 0 1 363.351 2.323 40 5 FEBBMN CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000223310848 548718320 /nfs/dbraw/zinc/71/83/20/548718320.db2.gz VIZIKCNXEJAJFD-UHFFFAOYSA-N 0 1 363.395 2.074 40 5 FEBBMN COc1cc(/C=C2\NC(=O)NC2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000408729061 558689294 /nfs/dbraw/zinc/68/92/94/558689294.db2.gz AJKJUZWVEJAKHG-JYRVWZFOSA-N 0 1 369.333 2.363 40 5 FEBBMN Cc1c(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cccc1[N+](=O)[O-] ZINC000223670179 548723896 /nfs/dbraw/zinc/72/38/96/548723896.db2.gz RUQPKZAOVHNXBY-UHFFFAOYSA-N 0 1 370.408 2.108 40 5 FEBBMN Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000223322101 548719644 /nfs/dbraw/zinc/71/96/44/548719644.db2.gz XIQVSQPCIRPETB-UHFFFAOYSA-N 0 1 363.351 2.447 40 5 FEBBMN CCc1n[nH]c(-n2ccc3nc4ccn(CC(C)C)c(=O)c4cc3c2=O)n1 ZINC000040399142 540009914 /nfs/dbraw/zinc/00/99/14/540009914.db2.gz XACHMMCTXWJZEK-UHFFFAOYSA-N 0 1 364.409 2.037 40 5 FEBBMN CCc1nc(-n2ccc3nc4ccn(CC(C)C)c(=O)c4cc3c2=O)n[nH]1 ZINC000040399142 540009916 /nfs/dbraw/zinc/00/99/16/540009916.db2.gz XACHMMCTXWJZEK-UHFFFAOYSA-N 0 1 364.409 2.037 40 5 FEBBMN COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc([N+](=O)[O-])c1O ZINC000033323558 539973845 /nfs/dbraw/zinc/97/38/45/539973845.db2.gz JQNWFLQFHSNEIK-RIYZIHGNSA-N 0 1 369.358 2.079 40 5 FEBBMN Cc1ccccc1-c1noc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000041152676 540013340 /nfs/dbraw/zinc/01/33/40/540013340.db2.gz NGEQJJAGAZLCOJ-UHFFFAOYSA-N 0 1 374.378 2.432 40 5 FEBBMN COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000409204901 570583778 /nfs/dbraw/zinc/58/37/78/570583778.db2.gz LTRLPIPUXKWFAO-NTUHNPAUSA-N 0 1 369.333 2.402 40 5 FEBBMN COc1cc(/C=C2/NC(=O)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409046064 263519003 /nfs/dbraw/zinc/51/90/03/263519003.db2.gz IFTZOBMAFXNONU-RIYZIHGNSA-N 0 1 369.333 2.363 40 5 FEBBMN Cc1ccc(-c2noc(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000041153125 540013243 /nfs/dbraw/zinc/01/32/43/540013243.db2.gz MHCMSRUGCVPCBF-UHFFFAOYSA-N 0 1 374.378 2.432 40 5 FEBBMN COC(=O)c1cccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000055404677 221069647 /nfs/dbraw/zinc/06/96/47/221069647.db2.gz GWQVOQWZQLBUKO-UHFFFAOYSA-N 0 1 350.352 2.491 40 5 FEBBMN COC(=O)c1ccccc1NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000020482558 220329819 /nfs/dbraw/zinc/32/98/19/220329819.db2.gz CPLGUIDCBRIVOE-UHFFFAOYSA-N 0 1 350.352 2.323 40 5 FEBBMN Cc1cc2c(cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1)oc(=O)n2C ZINC000223339837 548719108 /nfs/dbraw/zinc/71/91/08/548719108.db2.gz JMPJQNBZCKOUMG-UHFFFAOYSA-N 0 1 363.351 2.149 40 5 FEBBMN O=[N+]([O-])c1ccccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 ZINC000006061206 539420773 /nfs/dbraw/zinc/42/07/73/539420773.db2.gz OGLRGGYRJDHDLU-GOSISDBHSA-N 0 1 371.437 2.152 40 5 FEBBMN CNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000223293266 548718457 /nfs/dbraw/zinc/71/84/57/548718457.db2.gz NLVWVKFSMMRSDG-NYYWCZLTSA-N 0 1 361.379 2.155 40 5 FEBBMN COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c1O ZINC000409249749 570585563 /nfs/dbraw/zinc/58/55/63/570585563.db2.gz VMGCSYSPEIZFAC-RIYZIHGNSA-N 0 1 369.333 2.402 40 5 FEBBMN COc1ccc([C@@H]([NH3+])c2nc(-c3cc([N+](=O)[O-])ccc3[O-])n[nH]2)cc1OC ZINC000095533903 542982554 /nfs/dbraw/zinc/98/25/54/542982554.db2.gz YBZPYTQYPWKYQX-OAHLLOKOSA-N 0 1 371.353 2.151 40 5 FEBBMN COC(=O)c1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1 ZINC000007363495 263350199 /nfs/dbraw/zinc/35/01/99/263350199.db2.gz ABSSQKXHAXMKKG-UHFFFAOYSA-N 0 1 350.352 2.491 40 5 FEBBMN Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000179390591 546944441 /nfs/dbraw/zinc/94/44/41/546944441.db2.gz MSMNQSAFNDXCGI-UHFFFAOYSA-N 0 1 363.351 2.149 40 5 FEBBMN