smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N+](=O)[O-])c([N-]C(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1C ZINC000009064697 554883305 /nfs/dbraw/zinc/88/33/05/554883305.db2.gz NICGPJYBQDXQKB-UHFFFAOYSA-N -1 3 459.484 3.083 40 5 JGBBHM O=C([O-])c1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000009281312 555050529 /nfs/dbraw/zinc/05/05/29/555050529.db2.gz CKVUZFWTUJPATH-QHAWAJNXSA-N -1 3 459.414 3.344 40 5 JGBBHM COc1cc([C@@H]2Nc3ccccc3C(=O)N2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OC ZINC000015277464 555892908 /nfs/dbraw/zinc/89/29/08/555892908.db2.gz TYDKDOYVYFEFMJ-OAQYLSRUSA-N -1 3 493.432 3.432 40 5 JGBBHM O=C([O-])[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000071980633 569699475 /nfs/dbraw/zinc/69/94/75/569699475.db2.gz KTUKEBABIXSWAM-LJQANCHMSA-N -1 3 459.886 3.166 40 5 JGBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399396 569826537 /nfs/dbraw/zinc/82/65/37/569826537.db2.gz HXEPSNWVEPLSOL-AWEZNQCLSA-N -1 3 468.857 3.448 40 5 JGBBHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC2)[n-]c3=O)c1 ZINC000001324558 194085847 /nfs/dbraw/zinc/08/58/47/194085847.db2.gz XBVSWIQOVPCIFO-UHFFFAOYSA-N -1 3 487.520 3.108 40 5 JGBBHM O=C(NC(=S)[N-]c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014269616 555759790 /nfs/dbraw/zinc/75/97/90/555759790.db2.gz NMMDHFLGULHZHM-UHFFFAOYSA-N -1 3 465.875 3.120 40 5 JGBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000018087696 556285958 /nfs/dbraw/zinc/28/59/58/556285958.db2.gz HZOKNNUDXLLVKD-FSSWDIPSSA-N -1 3 479.420 3.499 40 5 JGBBHM CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])c3c2Cc2c(=O)[n-]c(=O)[nH]c2O3)CC1 ZINC000059442720 569603904 /nfs/dbraw/zinc/60/39/04/569603904.db2.gz DTSPQSFNCRXVLD-UHFFFAOYSA-N -1 3 455.515 3.141 40 5 JGBBHM COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100961665 569777869 /nfs/dbraw/zinc/77/78/69/569777869.db2.gz HRZYQCWAWVJHII-FKBYEOEOSA-N -1 3 473.441 3.433 40 5 JGBBHM COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399307 569826286 /nfs/dbraw/zinc/82/62/86/569826286.db2.gz ALCAKIRXJLGWAC-CYBMUJFWSA-N -1 3 484.856 3.148 40 5 JGBBHM O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399304 569826326 /nfs/dbraw/zinc/82/63/26/569826326.db2.gz FRUNOYRYAFWMHC-AWEZNQCLSA-N -1 3 454.830 3.140 40 5 JGBBHM O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399302 569826434 /nfs/dbraw/zinc/82/64/34/569826434.db2.gz ZYXSFTKNEQZBSX-AWEZNQCLSA-N -1 3 454.830 3.140 40 5 JGBBHM O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399303 569826442 /nfs/dbraw/zinc/82/64/42/569826442.db2.gz FRUNOYRYAFWMHC-CQSZACIVSA-N -1 3 454.830 3.140 40 5 JGBBHM O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399399 569826511 /nfs/dbraw/zinc/82/65/11/569826511.db2.gz NLGGLAFNMRXKMM-AWEZNQCLSA-N -1 3 454.830 3.140 40 5 JGBBHM O=C(c1cccc([N+](=O)[O-])c1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000001324483 194085337 /nfs/dbraw/zinc/08/53/37/194085337.db2.gz KNGWDEQLUDJHMN-UHFFFAOYSA-N -1 3 493.911 3.144 40 5 JGBBHM COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c([O-])ccc([C@H]5O[C@@H](C)[C@@H](O)[C@](C)(O)[C@H]5O)c34)c12 ZINC000001996081 194156256 /nfs/dbraw/zinc/15/62/56/194156256.db2.gz BJPYMDSMDBCKEP-OFGCQSLPSA-N -1 3 496.512 3.063 40 5 in-vitro JGBBHM COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c([O-])ccc([C@@H]5O[C@@H](C)[C@@H](O)[C@](C)(O)[C@@H]5O)c34)c12 ZINC000005497003 554491591 /nfs/dbraw/zinc/49/15/91/554491591.db2.gz BJPYMDSMDBCKEP-QWKMLABRSA-N -1 3 496.512 3.063 40 5 in-vitro JGBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000018068208 556283148 /nfs/dbraw/zinc/28/31/48/556283148.db2.gz AAXSHIZYBXAEFI-FSSWDIPSSA-N -1 3 461.430 3.360 40 5 JGBBHM COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c([O-])ccc([C@@H]5O[C@H](C)[C@H](O)[C@](C)(O)[C@H]5O)c34)c12 ZINC000095631339 290709181 /nfs/dbraw/zinc/70/91/81/290709181.db2.gz BJPYMDSMDBCKEP-BESSZEKQSA-N -1 3 496.512 3.063 40 5 biogenic,in-vitro JGBBHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]N=C2Nc3ccc(Cl)cc3[C@H](c3ccccc3)N2)cc1 ZINC000016478506 527377218 /nfs/dbraw/zinc/37/72/18/527377218.db2.gz GBILZUKMAUEVDF-IBGZPJMESA-N -1 3 457.899 3.411 40 5 JGBBHM O=C([O-])[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000071980684 569699402 /nfs/dbraw/zinc/69/94/02/569699402.db2.gz MIBBJSGSCWSPGB-IBGZPJMESA-N -1 3 459.886 3.166 40 5 JGBBHM O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399402 569826501 /nfs/dbraw/zinc/82/65/01/569826501.db2.gz ZDKAZQGUOFWFMN-AWEZNQCLSA-N -1 3 454.830 3.140 40 5 JGBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(F)cc3)[n-]c(=O)c21 ZINC000040399779 569826982 /nfs/dbraw/zinc/82/69/82/569826982.db2.gz OOCZYDPTPHSDAP-CQSZACIVSA-N -1 3 482.428 3.024 40 5 JGBBHM O=C([O-])[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000071980632 569699414 /nfs/dbraw/zinc/69/94/14/569699414.db2.gz KTUKEBABIXSWAM-IBGZPJMESA-N -1 3 459.886 3.166 40 5 JGBBHM O=C([O-])c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000102710217 569816912 /nfs/dbraw/zinc/81/69/12/569816912.db2.gz NATCCOPVGBHQHE-HBMCJLEFSA-N -1 3 459.414 3.344 40 5 JGBBHM COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399308 569826318 /nfs/dbraw/zinc/82/63/18/569826318.db2.gz ALCAKIRXJLGWAC-ZDUSSCGKSA-N -1 3 484.856 3.148 40 5 JGBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399297 569826415 /nfs/dbraw/zinc/82/64/15/569826415.db2.gz BYPKDZAFNADZGU-CQSZACIVSA-N -1 3 468.857 3.448 40 5 JGBBHM O=C(c1ccccc1[N+](=O)[O-])N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334746 194093433 /nfs/dbraw/zinc/09/34/33/194093433.db2.gz RHJBHSCJJXGZTB-OAHLLOKOSA-N -1 3 493.911 3.144 40 5 JGBBHM COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c([O-])ccc([C@@H]5O[C@H](C)[C@H](O)[C@](C)(O)[C@@H]5O)c34)c12 ZINC000095631340 569728401 /nfs/dbraw/zinc/72/84/01/569728401.db2.gz BJPYMDSMDBCKEP-WVZOUDHNSA-N -1 3 496.512 3.063 40 5 biogenic,in-vitro JGBBHM Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)c4ccccc4[N+](=O)[O-])CC2)[n-]c3=O)cc1 ZINC000013083123 556278696 /nfs/dbraw/zinc/27/86/96/556278696.db2.gz OCPYTNAQDJJEIK-UHFFFAOYSA-N -1 3 473.493 3.212 40 5 JGBBHM COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000101125420 569783708 /nfs/dbraw/zinc/78/37/08/569783708.db2.gz HZOKNNUDXLLVKD-FKBYEOEOSA-N -1 3 479.420 3.499 40 5 JGBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000040399404 569826555 /nfs/dbraw/zinc/82/65/55/569826555.db2.gz WRVBZIUHWWMJBS-AWEZNQCLSA-N -1 3 468.857 3.448 40 5 JGBBHM COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399405 569826562 /nfs/dbraw/zinc/82/65/62/569826562.db2.gz XDJZORGNNIFSBF-CYBMUJFWSA-N -1 3 484.856 3.148 40 5 JGBBHM O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399400 569826625 /nfs/dbraw/zinc/82/66/25/569826625.db2.gz NLGGLAFNMRXKMM-CQSZACIVSA-N -1 3 454.830 3.140 40 5 JGBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(F)cc3)[n-]c(=O)c21 ZINC000040399781 569826936 /nfs/dbraw/zinc/82/69/36/569826936.db2.gz OOCZYDPTPHSDAP-AWEZNQCLSA-N -1 3 482.428 3.024 40 5 JGBBHM O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000001324913 194086214 /nfs/dbraw/zinc/08/62/14/194086214.db2.gz BZYNLQSIWRVEGJ-UHFFFAOYSA-N -1 3 493.911 3.144 40 5 JGBBHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(C(=O)c4ccccc4[N+](=O)[O-])CC2)[n-]c3=O)c1 ZINC000004397343 524113726 /nfs/dbraw/zinc/11/37/26/524113726.db2.gz BGIOSYKVQBRRKT-UHFFFAOYSA-N -1 3 487.520 3.108 40 5 JGBBHM O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399301 527261624 /nfs/dbraw/zinc/26/16/24/527261624.db2.gz ZYXSFTKNEQZBSX-CQSZACIVSA-N -1 3 454.830 3.140 40 5 JGBBHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000009319659 555094279 /nfs/dbraw/zinc/09/42/79/555094279.db2.gz BXGRRDAMTIFNNK-BDTNDASRSA-N -1 3 473.441 3.433 40 5 JGBBHM COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018125510 556291440 /nfs/dbraw/zinc/29/14/40/556291440.db2.gz HRZYQCWAWVJHII-FSSWDIPSSA-N -1 3 473.441 3.433 40 5 JGBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(C)cc3)[n-]c(=O)c21 ZINC000040400541 569827679 /nfs/dbraw/zinc/82/76/79/569827679.db2.gz ZYABIFOOEXQSLX-HNNXBMFYSA-N -1 3 478.465 3.193 40 5 JGBBHM COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c([O-])ccc([C@H]5O[C@@H](C)[C@@H](O)[C@](C)(O)[C@@H]5O)c34)c12 ZINC000001996080 194156229 /nfs/dbraw/zinc/15/62/29/194156229.db2.gz BJPYMDSMDBCKEP-HURHZEBWSA-N -1 3 496.512 3.063 40 5 in-vitro JGBBHM COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000096297352 130051633 /nfs/dbraw/zinc/05/16/33/130051633.db2.gz AAXSHIZYBXAEFI-FKBYEOEOSA-N -1 3 461.430 3.360 40 5 JGBBHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000013660624 555556243 /nfs/dbraw/zinc/55/62/43/555556243.db2.gz BXGRRDAMTIFNNK-FKBYEOEOSA-N -1 3 473.441 3.433 40 5 JGBBHM O=C(NC(=S)Nc1c([O-])ccc2ccccc21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014269605 555759800 /nfs/dbraw/zinc/75/98/00/555759800.db2.gz DSFZGEFHYXKIBF-UHFFFAOYSA-N -1 3 452.492 3.417 40 5 JGBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000040399403 569826578 /nfs/dbraw/zinc/82/65/78/569826578.db2.gz WRVBZIUHWWMJBS-CQSZACIVSA-N -1 3 468.857 3.448 40 5 JGBBHM COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399406 569826599 /nfs/dbraw/zinc/82/65/99/569826599.db2.gz XDJZORGNNIFSBF-ZDUSSCGKSA-N -1 3 484.856 3.148 40 5 JGBBHM COc1cc([C@H]2Nc3ccccc3C(=O)N2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OC ZINC000015277466 555892865 /nfs/dbraw/zinc/89/28/65/555892865.db2.gz TYDKDOYVYFEFMJ-NRFANRHFSA-N -1 3 493.432 3.432 40 5 JGBBHM O=C(NC(=S)Nc1c([O-])ccc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022533316 555932771 /nfs/dbraw/zinc/93/27/71/555932771.db2.gz AVTBFFYWBZLFQL-UHFFFAOYSA-N -1 3 452.492 3.417 40 5 JGBBHM CSc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1C(=O)N1CCOCC1 ZINC000026118010 556247555 /nfs/dbraw/zinc/24/75/55/556247555.db2.gz GVOZAHDKQKGLCZ-UHFFFAOYSA-N -1 3 471.944 3.243 40 5 JGBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000018007006 556275710 /nfs/dbraw/zinc/27/57/10/556275710.db2.gz MFVMACPMKKHFOL-FSSWDIPSSA-N -1 3 461.430 3.360 40 5 JGBBHM COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c([O-])ccc([C@@H]5O[C@H](C)[C@H](O)[C@@](C)(O)[C@@H]5O)c34)c12 ZINC000031298214 291498900 /nfs/dbraw/zinc/49/89/00/291498900.db2.gz BJPYMDSMDBCKEP-AZNHHPMHSA-N -1 3 496.512 3.063 40 5 biogenic,in-vitro JGBBHM O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000001324485 194085352 /nfs/dbraw/zinc/08/53/52/194085352.db2.gz KNKKRHPSPAERJF-UHFFFAOYSA-N -1 3 493.911 3.144 40 5 JGBBHM COC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000100957776 569777880 /nfs/dbraw/zinc/77/78/80/569777880.db2.gz BXGRRDAMTIFNNK-FSSWDIPSSA-N -1 3 473.441 3.433 40 5 JGBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399298 569826335 /nfs/dbraw/zinc/82/63/35/569826335.db2.gz BYPKDZAFNADZGU-AWEZNQCLSA-N -1 3 468.857 3.448 40 5 JGBBHM O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334751 194093345 /nfs/dbraw/zinc/09/33/45/194093345.db2.gz LVMUKEICFIVRCM-MRXNPFEDSA-N -1 3 493.911 3.144 40 5 JGBBHM COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102709145 569816899 /nfs/dbraw/zinc/81/68/99/569816899.db2.gz HRZYQCWAWVJHII-BHIFYINESA-N -1 3 473.441 3.433 40 5 JGBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000102748141 569820412 /nfs/dbraw/zinc/82/04/12/569820412.db2.gz HZOKNNUDXLLVKD-BHIFYINESA-N -1 3 479.420 3.499 40 5 JGBBHM O=C(c1ccccc1[N+](=O)[O-])N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000001324482 194085341 /nfs/dbraw/zinc/08/53/41/194085341.db2.gz USUKDKUBTIWNMB-UHFFFAOYSA-N -1 3 493.911 3.144 40 5 JGBBHM O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334749 194093406 /nfs/dbraw/zinc/09/34/06/194093406.db2.gz LVMUKEICFIVRCM-INIZCTEOSA-N -1 3 493.911 3.144 40 5 JGBBHM O=C([O-])[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000071980685 569699384 /nfs/dbraw/zinc/69/93/84/569699384.db2.gz MIBBJSGSCWSPGB-LJQANCHMSA-N -1 3 459.886 3.166 40 5 JGBBHM COC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000100957784 569777823 /nfs/dbraw/zinc/77/78/23/569777823.db2.gz BXGRRDAMTIFNNK-VSKRKVRLSA-N -1 3 473.441 3.433 40 5 JGBBHM O=C([O-])c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000102710226 569816849 /nfs/dbraw/zinc/81/68/49/569816849.db2.gz NATCCOPVGBHQHE-NJYVYQBISA-N -1 3 459.414 3.344 40 5 JGBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000102731444 569818172 /nfs/dbraw/zinc/81/81/72/569818172.db2.gz MFVMACPMKKHFOL-BHIFYINESA-N -1 3 461.430 3.360 40 5 JGBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000040399305 569826303 /nfs/dbraw/zinc/82/63/03/569826303.db2.gz PDTNMBOTBMIIFL-CQSZACIVSA-N -1 3 468.857 3.448 40 5 JGBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000040399306 569826403 /nfs/dbraw/zinc/82/64/03/569826403.db2.gz PDTNMBOTBMIIFL-AWEZNQCLSA-N -1 3 468.857 3.448 40 5 JGBBHM O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399401 569826558 /nfs/dbraw/zinc/82/65/58/569826558.db2.gz ZDKAZQGUOFWFMN-CQSZACIVSA-N -1 3 454.830 3.140 40 5 JGBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399395 569826581 /nfs/dbraw/zinc/82/65/81/569826581.db2.gz HXEPSNWVEPLSOL-CQSZACIVSA-N -1 3 468.857 3.448 40 5 JGBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(C)cc3)[n-]c(=O)c21 ZINC000040400539 569827663 /nfs/dbraw/zinc/82/76/63/569827663.db2.gz ZYABIFOOEXQSLX-OAHLLOKOSA-N -1 3 478.465 3.193 40 5 JGBBHM Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-] ZINC000409308015 570198568 /nfs/dbraw/zinc/19/85/68/570198568.db2.gz VXGFIJWQRQCPAS-OYRHEFFESA-N -1 3 474.425 3.228 40 5 JGBBHM Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-] ZINC000409308015 570198570 /nfs/dbraw/zinc/19/85/70/570198570.db2.gz VXGFIJWQRQCPAS-OYRHEFFESA-N -1 3 474.425 3.228 40 5 JGBBHM COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c([O-])ccc([C@@H]5O[C@@H](C)[C@@H](O)[C@](C)(O)[C@H]5O)c34)c12 ZINC000005497002 554491641 /nfs/dbraw/zinc/49/16/41/554491641.db2.gz BJPYMDSMDBCKEP-YGQLGJRFSA-N -1 3 496.512 3.063 40 5 in-vitro JGBBHM O=C(NC(=S)[N-]c1ccc(Cl)cc1[N+](=O)[O-])c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022576305 555938641 /nfs/dbraw/zinc/93/86/41/555938641.db2.gz TWLHTCQIVZBKTM-UHFFFAOYSA-N -1 3 465.875 3.120 40 5 JGBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000102742088 569819389 /nfs/dbraw/zinc/81/93/89/569819389.db2.gz AAXSHIZYBXAEFI-BHIFYINESA-N -1 3 461.430 3.360 40 5 JGBBHM O=C(c1ccccc1[N+](=O)[O-])N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334742 194093524 /nfs/dbraw/zinc/09/35/24/194093524.db2.gz RHJBHSCJJXGZTB-HNNXBMFYSA-N -1 3 493.911 3.144 40 5 JGBBHM C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c([O-])ccc([C@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)c12 ZINC000101732511 569803467 /nfs/dbraw/zinc/80/34/67/569803467.db2.gz XCWHINLKQMCRON-UCDARZNSSA-N -1 3 494.496 3.008 40 5 biogenic,in-vitro JGBBHM