smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(SCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc12 ZINC000005694674 204147733 /nfs/dbraw/zinc/14/77/33/204147733.db2.gz WYYDLRSKNDPBAA-UHFFFAOYSA-N -1 1 381.413 3.500 50 5 GHBAMM O=c1[nH]c(C=Cc2cn(Cc3ccccc3)c3ccccc23)nc([O-])c1[N+](=O)[O-] ZINC000009010487 204296501 /nfs/dbraw/zinc/29/65/01/204296501.db2.gz ZMNKZFJQHPIBHL-ZHACJKMWSA-N -1 1 388.383 3.557 50 5 GHBAMM O=c1[nH]c(C=Cc2ccc(Sc3ccc(Cl)cc3)o2)nc([O-])c1[N+](=O)[O-] ZINC000009234932 204303701 /nfs/dbraw/zinc/30/37/01/204303701.db2.gz FONJVHYKFZGSOO-XVNBXDOJSA-N -1 1 391.792 3.952 50 5 GHBAMM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(Br)cc2)ccc1Cl ZINC000005570033 204139817 /nfs/dbraw/zinc/13/98/17/204139817.db2.gz VGGHEQBGRGHCMF-UHFFFAOYSA-N -1 1 391.630 3.812 50 5 GHBAMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(Br)cc1Cl ZINC000007381884 570835561 /nfs/dbraw/zinc/83/55/61/570835561.db2.gz YHUOEEZWIIKNGA-UHFFFAOYSA-N -1 1 391.630 3.812 50 5 GHBAMM CCCc1cc(=O)[n-]c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1 ZINC000009644474 857276099 /nfs/dbraw/zinc/27/60/99/857276099.db2.gz DXCCGHYEPTUWBO-JTQLQIEISA-N -1 1 387.421 3.534 50 5 GHBAMM CCCCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003876373 204021805 /nfs/dbraw/zinc/02/18/05/204021805.db2.gz YEVVGZFLYDJWBE-UHFFFAOYSA-N -1 1 393.421 3.744 50 5 GHBAMM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccccc2Br)c([N+](=O)[O-])c1 ZINC000104230402 570898338 /nfs/dbraw/zinc/89/83/38/570898338.db2.gz MFOYYUWESCLWLB-UHFFFAOYSA-N -1 1 383.114 3.917 50 5 GHBAMM CCC[C@@H](C)c1nnc([N-]C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1 ZINC000002865433 861711610 /nfs/dbraw/zinc/71/16/10/861711610.db2.gz ASHPPHQDXCBFGR-SECBINFHSA-N -1 1 380.426 3.619 50 5 GHBAMM O=c1cc(-c2ccccc2)nc(SCCCOc2cccc([N+](=O)[O-])c2)[n-]1 ZINC000016426442 570410722 /nfs/dbraw/zinc/41/07/22/570410722.db2.gz ZXENBQGUWITAQV-UHFFFAOYSA-N -1 1 383.429 3.906 50 5 GHBAMM Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1ccc2nc(Cl)sc2c1 ZINC000328596110 860183614 /nfs/dbraw/zinc/18/36/14/860183614.db2.gz SLCWJHNIJFYTIW-UHFFFAOYSA-N -1 1 383.838 3.967 50 5 GHBAMM CCc1cc2c(COC(=O)/C=C/c3ccccc3[N+](=O)[O-])cc(=O)oc2cc1[O-] ZINC000007988702 204258477 /nfs/dbraw/zinc/25/84/77/204258477.db2.gz IVMANCWRGSRGAC-BQYQJAHWSA-N -1 1 395.367 3.726 50 5 GHBAMM CCOC(=O)c1c2c(sc1[N-]C(=O)c1ccc([N+](=O)[O-])o1)C[C@@H](C)CC2 ZINC000003372423 862370670 /nfs/dbraw/zinc/37/06/70/862370670.db2.gz CZGFMWAIUALEMQ-VIFPVBQESA-N -1 1 378.406 3.803 50 5 GHBAMM COc1cc(-c2c3cnn(C)c3[nH]c3c2oc2cc([O-])cc(=O)c23)ccc1O ZINC000263586620 231043973 /nfs/dbraw/zinc/04/39/73/231043973.db2.gz WFGSZYGJTIEBDM-UHFFFAOYSA-N -1 1 377.356 3.660 50 5 biogenic GHBAMM COc1cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc([N+](=O)[O-])c1O ZINC000006580255 204184821 /nfs/dbraw/zinc/18/48/21/204184821.db2.gz PVWJUJTUPBQIEB-IZZDOVSWSA-N -1 1 386.385 3.934 50 5 GHBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nccs3)cc2)cc1[N+](=O)[O-] ZINC000007055603 570774834 /nfs/dbraw/zinc/77/48/34/570774834.db2.gz NVTWGIFOGOEWHG-UHFFFAOYSA-N -1 1 375.431 3.828 50 5 GHBAMM Cc1cc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccc(F)c([N+](=O)[O-])c3)c2)on1 ZINC000020583691 860614154 /nfs/dbraw/zinc/61/41/54/860614154.db2.gz FLSOJSBJIRTGJI-UHFFFAOYSA-N -1 1 391.380 3.807 50 5 GHBAMM CCc1cc(Br)ccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000013948547 570884149 /nfs/dbraw/zinc/88/41/49/570884149.db2.gz IWYNBYSWLXFCBU-UHFFFAOYSA-N -1 1 385.239 3.721 50 5 GHBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cc2ccncc2)cc1 ZINC000004844905 570316292 /nfs/dbraw/zinc/31/62/92/570316292.db2.gz MNVGFHVWHQOMOJ-UHFFFAOYSA-N -1 1 383.429 3.690 50 5 GHBAMM CCC(=O)Nc1cccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)c1C ZINC000032759701 570795133 /nfs/dbraw/zinc/79/51/33/570795133.db2.gz GCUOYOWQBIJARB-UHFFFAOYSA-N -1 1 391.449 3.669 50 5 GHBAMM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Br)cc2)c2nonc21 ZINC000004016549 862716393 /nfs/dbraw/zinc/71/63/93/862716393.db2.gz RHWBMEGMPVXQJY-UHFFFAOYSA-N -1 1 380.114 3.545 50 5 GHBAMM COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001005055 206340642 /nfs/dbraw/zinc/34/06/42/206340642.db2.gz WUUPEKZYYNJLBP-CXUHLZMHSA-N -1 1 386.385 3.506 50 5 GHBAMM COC(=O)[N-]C(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000001040675 206344178 /nfs/dbraw/zinc/34/41/78/206344178.db2.gz KYFIOXHVUGJGHS-UHFFFAOYSA-N -1 1 384.266 3.902 50 5 GHBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1nc(C)c(Cl)cc1Cl ZINC000095457189 208185554 /nfs/dbraw/zinc/18/55/54/208185554.db2.gz YXYIIFCQRJWBCS-UHFFFAOYSA-N -1 1 376.221 3.714 50 5 GHBAMM Cc1cc(=O)[n-]c(SCc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000004426941 570753751 /nfs/dbraw/zinc/75/37/51/570753751.db2.gz YFNOTVIUPPCMRG-UHFFFAOYSA-N -1 1 396.428 3.531 50 5 GHBAMM COC(=O)c1c(-c2ccccc2)[n-]c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC ZINC000000970144 570740482 /nfs/dbraw/zinc/74/04/82/570740482.db2.gz LLVZYWPAXIZWDA-UHFFFAOYSA-N -1 1 380.356 3.830 50 5 GHBAMM CCOC(=O)c1c2c(sc1[N-]C(=O)c1ccc([N+](=O)[O-])o1)CCCCC2 ZINC000004134790 570962193 /nfs/dbraw/zinc/96/21/93/570962193.db2.gz GAICBJARUUJRBL-UHFFFAOYSA-N -1 1 378.406 3.947 50 5 GHBAMM O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000008014951 863001044 /nfs/dbraw/zinc/00/10/44/863001044.db2.gz NCPKFJILJNMSIF-UHFFFAOYSA-N -1 1 378.797 3.561 50 5 GHBAMM Cc1cc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1Br ZINC000003876420 872034732 /nfs/dbraw/zinc/03/47/32/872034732.db2.gz JFRKUBZGITYHGA-UHFFFAOYSA-N -1 1 385.239 3.775 50 5 GHBAMM Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3cc([O-])cc([N+](=O)[O-])c3)nn21 ZINC000000829537 206325796 /nfs/dbraw/zinc/32/57/96/206325796.db2.gz HRKYQSUBSZVDKD-UHFFFAOYSA-N -1 1 389.371 3.571 50 5 GHBAMM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(F)cc1F ZINC000029938476 207368199 /nfs/dbraw/zinc/36/81/99/207368199.db2.gz FRLWRZVRPJNXRR-MRVPVSSYSA-N -1 1 376.768 3.566 50 5 GHBAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc3c2cccc3[N+](=O)[O-])cc1 ZINC000004980367 570386047 /nfs/dbraw/zinc/38/60/47/570386047.db2.gz WPFYJNMJGXNCKL-UHFFFAOYSA-N -1 1 385.401 3.507 50 5 GHBAMM CCC(CC)c1nnc([N-]C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1 ZINC000002843798 861684555 /nfs/dbraw/zinc/68/45/55/861684555.db2.gz AUPGJDSBZVUZMW-UHFFFAOYSA-N -1 1 380.426 3.619 50 5 GHBAMM O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000003832677 862595508 /nfs/dbraw/zinc/59/55/08/862595508.db2.gz VIQBMZNYUMOSAW-UHFFFAOYSA-N -1 1 397.412 3.648 50 5 GHBAMM COc1cc(/C=C(/CC(=O)[O-])c2nc3ccccc3s2)cc([N+](=O)[O-])c1O ZINC000096767473 206302297 /nfs/dbraw/zinc/30/22/97/206302297.db2.gz PVWJUJTUPBQIEB-WDZFZDKYSA-N -1 1 386.385 3.934 50 5 GHBAMM CCOC(=O)c1sc2nc([N-]C(=O)c3ccc([N+](=O)[O-])o3)sc2c1C ZINC000009391397 206332793 /nfs/dbraw/zinc/33/27/93/206332793.db2.gz XHYNLKKYUMOFFY-UHFFFAOYSA-N -1 1 381.391 3.596 50 5 GHBAMM O=c1cc(C(F)(F)F)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)[n-]1 ZINC000004024801 570900147 /nfs/dbraw/zinc/90/01/47/570900147.db2.gz AKIVFODTIJBHBY-UHFFFAOYSA-N -1 1 383.311 3.976 50 5 GHBAMM CCOC(=O)c1cc([N+](=O)[O-])sc1[N-]C(=O)c1nc2ccccc2s1 ZINC000004134699 570961785 /nfs/dbraw/zinc/96/17/85/570961785.db2.gz NASRGPFUKNTPAI-UHFFFAOYSA-N -1 1 377.403 3.695 50 5 GHBAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)c3ccccc3)c2)cc1[N+](=O)[O-] ZINC000030835908 207375371 /nfs/dbraw/zinc/37/53/71/207375371.db2.gz JAOVAJBDRSOTKB-UHFFFAOYSA-N -1 1 396.424 3.935 50 5 GHBAMM CCCCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1 ZINC000002899628 861757922 /nfs/dbraw/zinc/75/79/22/861757922.db2.gz LIASEEWTVOAEPZ-UHFFFAOYSA-N -1 1 393.421 3.744 50 5 GHBAMM O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000003832689 862595802 /nfs/dbraw/zinc/59/58/02/862595802.db2.gz XBZUQBWDEMJZCA-UHFFFAOYSA-N -1 1 397.412 3.648 50 5 GHBAMM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]c1ccc2nc(C3CCC3)[nH]c2c1 ZINC000079047648 208069710 /nfs/dbraw/zinc/06/97/10/208069710.db2.gz PTQJYYBDLQRPNN-UHFFFAOYSA-N -1 1 386.433 3.848 50 5 GHBAMM O=C(Nc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000005059323 570406897 /nfs/dbraw/zinc/40/68/97/570406897.db2.gz OLLDBLAWNWGIIX-UHFFFAOYSA-N -1 1 397.412 3.648 50 5 GHBAMM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)c(C)c1 ZINC000005121399 570420855 /nfs/dbraw/zinc/42/08/55/570420855.db2.gz RNYIARCIFXXYCO-UHFFFAOYSA-N -1 1 385.239 3.775 50 5 GHBAMM Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc3c(c2)OCCCO3)cc1[N+](=O)[O-] ZINC000007423032 570840747 /nfs/dbraw/zinc/84/07/47/570840747.db2.gz FVXQFCXKVXHDJQ-UHFFFAOYSA-N -1 1 398.824 3.519 50 5 GHBAMM COc1ccc(-c2c3cnn(C)c3[nH]c3c2oc2cc([O-])cc(=O)c23)cc1O ZINC000263585568 570908185 /nfs/dbraw/zinc/90/81/85/570908185.db2.gz KDOCPDGDBDHLIN-UHFFFAOYSA-N -1 1 377.356 3.660 50 5 biogenic GHBAMM O=C1[N-]C(=O)C(=Cc2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)S1 ZINC000016399638 221361653 /nfs/dbraw/zinc/36/16/53/221361653.db2.gz RPNVRKFDKAKHES-VGOFMYFVSA-N -1 1 387.329 3.619 50 5 GHBAMM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2ncc(C(=O)c3cc(C)ccc3[O-])cc12 ZINC000000984708 206337989 /nfs/dbraw/zinc/33/79/89/206337989.db2.gz KPRZJFWKHMKZNI-UHFFFAOYSA-N -1 1 388.383 3.882 50 5 GHBAMM COc1ccc(-c2c3cnn(C)c3[nH]c3c2oc2cc([O-])cc(=O)c23)cc1OC ZINC000263585035 570907824 /nfs/dbraw/zinc/90/78/24/570907824.db2.gz DITMJNQYAWNIKG-UHFFFAOYSA-N -1 1 391.383 3.963 50 5 biogenic GHBAMM COc1ccc(CSc2nc(-c3ccccc3)c(C)c(=O)[n-]2)cc1[N+](=O)[O-] ZINC000016853167 210198950 /nfs/dbraw/zinc/19/89/50/210198950.db2.gz YWRGMVYDCMXYGY-UHFFFAOYSA-N -1 1 383.429 3.954 50 5 GHBAMM Cc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2n[n-]c(=S)[nH]2)cc1 ZINC000005049320 843412880 /nfs/dbraw/zinc/41/28/80/843412880.db2.gz NDYUITKNMUIORF-GDNBJRDFSA-N -1 1 381.417 3.612 50 5 GHBAMM O=C(Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000003174286 209415261 /nfs/dbraw/zinc/41/52/61/209415261.db2.gz FBGIYWVFXCUZCX-UHFFFAOYSA-N -1 1 397.412 3.648 50 5 GHBAMM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] ZINC000004993657 570391056 /nfs/dbraw/zinc/39/10/56/570391056.db2.gz VMUJYIQJCSSYNZ-UHFFFAOYSA-N -1 1 377.205 3.711 50 5 GHBAMM CCOC(=O)c1c2c(sc1[N-]C(=O)c1ccc([N+](=O)[O-])o1)C[C@H](C)CC2 ZINC000003372427 862371177 /nfs/dbraw/zinc/37/11/77/862371177.db2.gz CZGFMWAIUALEMQ-SECBINFHSA-N -1 1 378.406 3.803 50 5 GHBAMM CCCCOc1ccc2ccccc2c1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000009234831 898658759 /nfs/dbraw/zinc/65/87/59/898658759.db2.gz GBXJKDHUCBDLSF-PKNBQFBNSA-N -1 1 381.388 3.886 50 5 GHBAMM CC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21 ZINC000004149959 862819760 /nfs/dbraw/zinc/81/97/60/862819760.db2.gz ILDDVFSDLYBIGX-UHFFFAOYSA-N -1 1 388.401 3.961 50 5 GHBAMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)cc1 ZINC000001230533 209316224 /nfs/dbraw/zinc/31/62/24/209316224.db2.gz MMRXFARKBIWSLC-UHFFFAOYSA-N -1 1 384.413 3.975 50 5 GHBAMM CCC[C@H](C)c1nnc([N-]C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1 ZINC000002865434 861711651 /nfs/dbraw/zinc/71/16/51/861711651.db2.gz ASHPPHQDXCBFGR-VIFPVBQESA-N -1 1 380.426 3.619 50 5 GHBAMM O=C(Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccccc1[O-] ZINC000001041847 209292848 /nfs/dbraw/zinc/29/28/48/209292848.db2.gz ZHOFEVDBNZKFPB-UHFFFAOYSA-N -1 1 377.356 3.805 50 5 GHBAMM CCCc1cc(=O)[n-]c(S[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1 ZINC000009644475 209278663 /nfs/dbraw/zinc/27/86/63/209278663.db2.gz DXCCGHYEPTUWBO-SNVBAGLBSA-N -1 1 387.421 3.534 50 5 GHBAMM CCOc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cc1OCC ZINC000007323778 570829477 /nfs/dbraw/zinc/82/94/77/570829477.db2.gz JYMPQYXBTYAHJL-UHFFFAOYSA-N -1 1 394.449 3.810 50 5 GHBAMM O=C(COc1ccc([N+](=O)[O-])cc1-c1cccs1)[N-]C(=O)c1ccccc1 ZINC000010576883 858388223 /nfs/dbraw/zinc/38/82/23/858388223.db2.gz GDWOQMHLWDDIRF-UHFFFAOYSA-N -1 1 382.397 3.659 50 5 GHBAMM O=C([N-]c1nnc(-c2ccc(Br)cc2)o1)c1ccccc1[N+](=O)[O-] ZINC000005169728 570491075 /nfs/dbraw/zinc/49/10/75/570491075.db2.gz STLOAAZXSYQWHE-UHFFFAOYSA-N -1 1 389.165 3.660 50 5 GHBAMM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-] ZINC000005843142 570796607 /nfs/dbraw/zinc/79/66/07/570796607.db2.gz OLNFWGXJFKZCIW-UHFFFAOYSA-N -1 1 377.205 3.711 50 5 GHBAMM CCOc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1OCC ZINC000016096175 210184512 /nfs/dbraw/zinc/18/45/12/210184512.db2.gz JBNAORDNZOJTQQ-UHFFFAOYSA-N -1 1 380.422 3.501 50 5 GHBAMM O=C([N-]c1nnc(COc2ccc(Cl)cc2)s1)c1ccccc1[N+](=O)[O-] ZINC000004696178 209514212 /nfs/dbraw/zinc/51/42/12/209514212.db2.gz FVUOQYHETHPMGT-UHFFFAOYSA-N -1 1 390.808 3.931 50 5 GHBAMM Nc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000005601928 570667476 /nfs/dbraw/zinc/66/74/76/570667476.db2.gz NGEAPFAJMJSJIG-UHFFFAOYSA-N -1 1 395.746 3.650 50 5 GHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1Cl ZINC000003885199 570817400 /nfs/dbraw/zinc/81/74/00/570817400.db2.gz XBPNJAQHYINCJN-UHFFFAOYSA-N -1 1 391.630 3.812 50 5 GHBAMM COc1ccc(-c2c3cnn(C)c3[nH]c3c2oc2cc([O-])cc(=O)c23)c(OC)c1 ZINC000409415361 231204167 /nfs/dbraw/zinc/20/41/67/231204167.db2.gz CNKNNHIOPKHFJI-UHFFFAOYSA-N -1 1 391.383 3.963 50 5 biogenic GHBAMM O=C([N-]c1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc([N+](=O)[O-])o1 ZINC000000803503 209266763 /nfs/dbraw/zinc/26/67/63/209266763.db2.gz RISFOGAHKHARQZ-UHFFFAOYSA-N -1 1 383.751 3.827 50 5 GHBAMM Cc1cc(Br)cc(C)c1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000005065560 570409358 /nfs/dbraw/zinc/40/93/58/570409358.db2.gz QRQQCMPMYCFLBZ-UHFFFAOYSA-N -1 1 385.239 3.775 50 5 GHBAMM Cc1ccc(NC(=O)C(C)C)cc1[N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000055592176 861263879 /nfs/dbraw/zinc/26/38/79/861263879.db2.gz ZTTOZTRLQDTKDH-UHFFFAOYSA-N -1 1 391.449 3.607 50 5 GHBAMM CC(C)(C)c1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(C(C)(C)C)c1O ZINC000017112392 210203968 /nfs/dbraw/zinc/20/39/68/210203968.db2.gz DPEPOMZOVRDUIM-BQYQJAHWSA-N -1 1 387.436 3.855 50 5 GHBAMM CCc1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000026544370 570341505 /nfs/dbraw/zinc/34/15/05/570341505.db2.gz ZRFUFQHGTDBWML-UHFFFAOYSA-N -1 1 385.239 3.721 50 5 GHBAMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000001196553 209313921 /nfs/dbraw/zinc/31/39/21/209313921.db2.gz DRXOAIISFAWGLQ-UHFFFAOYSA-N -1 1 397.412 3.648 50 5 GHBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(-c2nccs2)c1 ZINC000040150882 856684137 /nfs/dbraw/zinc/68/41/37/856684137.db2.gz XMHBDVLDLFBLBK-UHFFFAOYSA-N -1 1 375.431 3.828 50 5 GHBAMM COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000013112846 221261650 /nfs/dbraw/zinc/26/16/50/221261650.db2.gz WUUPEKZYYNJLBP-SXGWCWSVSA-N -1 1 386.385 3.506 50 5 GHBAMM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)c1 ZINC000004674049 570819565 /nfs/dbraw/zinc/81/95/65/570819565.db2.gz AKBNWHSUKZZAPS-UHFFFAOYSA-N -1 1 384.413 3.975 50 5 GHBAMM COc1ccc(S(=O)(=O)[N-]c2cccc3c2cccc3[N+](=O)[O-])cc1OC ZINC000005000158 570390679 /nfs/dbraw/zinc/39/06/79/570390679.db2.gz FKWRPKCOMFEPKX-UHFFFAOYSA-N -1 1 388.401 3.566 50 5 GHBAMM CC(=O)Nc1cccc([N-]S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1C ZINC000012521138 221201267 /nfs/dbraw/zinc/20/12/67/221201267.db2.gz OQUSQQNCVXGUEM-UHFFFAOYSA-N -1 1 397.840 3.624 50 5 GHBAMM O=C(Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1)c1cccc([N+](=O)[O-])c1 ZINC000004980321 570386076 /nfs/dbraw/zinc/38/60/76/570386076.db2.gz PIQJRGOGTOPEKD-UHFFFAOYSA-N -1 1 397.412 3.648 50 5 GHBAMM Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c(N)c(Cl)c2)cc1[N+](=O)[O-] ZINC000007442947 856621361 /nfs/dbraw/zinc/62/13/61/856621361.db2.gz SEZXJUJQYFAQKG-UHFFFAOYSA-N -1 1 376.221 3.593 50 5 GHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(OC(F)F)cc2)ccc1Cl ZINC000006623393 570506936 /nfs/dbraw/zinc/50/69/36/570506936.db2.gz JFBMWHIVSQMLLK-UHFFFAOYSA-N -1 1 378.740 3.650 50 5 GHBAMM Cn1ncc2c1[nH]c1c(oc3cc([O-])cc(=O)c31)c2-c1ccc2c(c1)OCO2 ZINC000524729948 570764373 /nfs/dbraw/zinc/76/43/73/570764373.db2.gz PBMCQFBGGRRJOM-UHFFFAOYSA-N -1 1 375.340 3.675 50 5 biogenic GHBAMM Cc1cc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)n[nH]1 ZINC000079103083 222304039 /nfs/dbraw/zinc/30/40/39/222304039.db2.gz TZOBBBHEKCZJSL-UHFFFAOYSA-N -1 1 388.405 3.528 50 5 GHBAMM CC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc21 ZINC000004149957 862824279 /nfs/dbraw/zinc/82/42/79/862824279.db2.gz ZHKCUOKNQQMKBO-UHFFFAOYSA-N -1 1 388.401 3.961 50 5 GHBAMM Cn1ncc2c1[nH]c1c(oc3cc([O-])cc(=O)c31)c2-c1ccc2c(c1)OCCO2 ZINC000409415542 231205160 /nfs/dbraw/zinc/20/51/60/231205160.db2.gz OMNATVODZWOXBP-UHFFFAOYSA-N -1 1 389.367 3.717 50 5 biogenic GHBAMM O=c1c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)ccc2oc2ncccc12 ZINC000001042513 212209440 /nfs/dbraw/zinc/20/94/40/212209440.db2.gz WYODUAQSPVTPHM-UHFFFAOYSA-N -1 1 386.816 3.795 50 5 GHBAMM O=c1[nH]c(C=Cc2cccc(OCc3ccc(Cl)cc3)c2)nc([O-])c1[N+](=O)[O-] ZINC000016361586 221360314 /nfs/dbraw/zinc/36/03/14/221360314.db2.gz YKRRCSOQGXOKKP-TWGQIWQCSA-N -1 1 399.790 3.787 50 5 GHBAMM C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(F)cc1F ZINC000029938478 900482949 /nfs/dbraw/zinc/48/29/49/900482949.db2.gz FRLWRZVRPJNXRR-QMMMGPOBSA-N -1 1 376.768 3.566 50 5 GHBAMM COc1cc(C(=O)[N-]c2nnc(C3CCCCC3)s2)c([N+](=O)[O-])cc1OC ZINC000001116553 212219245 /nfs/dbraw/zinc/21/92/45/212219245.db2.gz RFPXEPMAFLDHQZ-UHFFFAOYSA-N -1 1 392.437 3.764 50 5 GHBAMM O=c1[nH]c(C=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)nc([O-])c1[N+](=O)[O-] ZINC000009010342 898635336 /nfs/dbraw/zinc/63/53/36/898635336.db2.gz XHZJVJCNSYSOOK-ALCCZGGFSA-N -1 1 393.277 3.833 50 5 GHBAMM Cc1ccccc1-n1nnnc1C1(Nc2cc([N+](=O)[O-])ccc2[O-])CCCCC1 ZINC000023504926 525036818 /nfs/dbraw/zinc/03/68/18/525036818.db2.gz BWYYDKSEWQJFTF-UHFFFAOYSA-N -1 1 394.435 3.856 50 5 GHBAMM