smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C2/NC(=O)[N-]C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408739063	559225567	/nfs/dbraw/zinc/22/55/67/559225567.db2.gz	SJAZSZVWMPXTPP-WDZFZDKYSA-N	-1	0	400.303	2.484	40	5		HEBBRM
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)[O-])S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000224784733	569289584	/nfs/dbraw/zinc/28/95/84/569289584.db2.gz	OYMHXEGESFIWSI-UHFFFAOYSA-N	-1	0	409.376	2.400	40	5		HEBBRM
O=C([O-])CNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2ccncc2)n1	ZINC000329051424	569424123	/nfs/dbraw/zinc/42/41/23/569424123.db2.gz	UWXGNYNGBBVTTB-UHFFFAOYSA-N	-1	0	400.782	2.184	40	5		HEBBRM
CCCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C1=O	ZINC000409233359	560700799	/nfs/dbraw/zinc/70/07/99/560700799.db2.gz	VGZHBBGYKKSDHB-BJMVGYQFSA-N	-1	0	417.159	2.208	40	5		HEBBRM
O=c1/c(=C/c2cc([N+](=O)[O-])ccc2[O-])sc2nc3cc(Br)cnc3n12	ZINC000033797903	560858723	/nfs/dbraw/zinc/85/87/23/560858723.db2.gz	SQKCYRDMFXPNJK-QCDXTXTGSA-N	-1	0	419.216	2.228	40	5		HEBBRM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1OC	ZINC000223590389	569030600	/nfs/dbraw/zinc/03/06/00/569030600.db2.gz	ZMRVXMPHSIQXGP-UHFFFAOYSA-N	-1	0	420.403	2.141	40	5		HEBBRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2C)cc1OC	ZINC000224811281	569290540	/nfs/dbraw/zinc/29/05/40/569290540.db2.gz	YQTBQKOYNXUSIU-UHFFFAOYSA-N	-1	0	410.404	2.200	40	5		HEBBRM
COC(=O)C(=C([O-])C(=O)Nc1ccc(C)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000008659597	571098056	/nfs/dbraw/zinc/09/80/56/571098056.db2.gz	RAGNDLSPJURXAF-HNNXBMFYSA-N	-1	0	424.369	2.016	40	5		HEBBRM
COC(=O)c1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc(C(=O)OC)c1	ZINC000014397810	560841693	/nfs/dbraw/zinc/84/16/93/560841693.db2.gz	RUBRJPCVWBETMB-UHFFFAOYSA-N	-1	0	408.388	2.277	40	5		HEBBRM
COc1ccc(OC)c(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1	ZINC000224773167	569289041	/nfs/dbraw/zinc/28/90/41/569289041.db2.gz	XLSVZHRDDVZTCH-UHFFFAOYSA-N	-1	0	410.404	2.200	40	5		HEBBRM
O=C([O-])CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000113890021	569393451	/nfs/dbraw/zinc/39/34/51/569393451.db2.gz	GJJHXPKGPDSHIW-UHFFFAOYSA-N	-1	0	415.767	2.436	40	5		HEBBRM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2OC)ccc1OC	ZINC000010008917	569394906	/nfs/dbraw/zinc/39/49/06/569394906.db2.gz	RYCAESUGLKWANL-UHFFFAOYSA-N	-1	0	409.420	2.163	40	5		HEBBRM
CCN(CC)C(=O)CN1C(=O)S/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O	ZINC000409203919	559244807	/nfs/dbraw/zinc/24/48/07/559244807.db2.gz	ZXQBHXYEURXDAH-JYRVWZFOSA-N	-1	0	409.420	2.214	40	5		HEBBRM
O=C(NC[C@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000216405101	568824490	/nfs/dbraw/zinc/82/44/90/568824490.db2.gz	GIWORIZIYKAMIY-MRXNPFEDSA-N	-1	0	419.459	2.446	40	5		HEBBRM
O=C(NC[C@@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000007728395	569302581	/nfs/dbraw/zinc/30/25/81/569302581.db2.gz	XWPYQYNFKDMVHP-AWEZNQCLSA-N	-1	0	405.432	2.304	40	5		HEBBRM
O=C([O-])c1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCN(Cc2ccccc2)CC1	ZINC000256047900	569396950	/nfs/dbraw/zinc/39/69/50/569396950.db2.gz	PFRNMFSLOMDKAP-UHFFFAOYSA-N	-1	0	408.418	2.196	40	5		HEBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)OC(C)C	ZINC000408599838	557510271	/nfs/dbraw/zinc/51/02/71/557510271.db2.gz	MELDZUQQFUZZCH-GQCTYLIASA-N	-1	0	405.363	2.305	40	5		HEBBRM
CCc1nc(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)[O-])n[nH]1	ZINC000408632805	559222573	/nfs/dbraw/zinc/22/25/73/559222573.db2.gz	SYAMVBACNCWJIC-UVTDQMKNSA-N	-1	0	405.436	2.330	40	5		HEBBRM
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc([N+](=O)[O-])c2C)cc1	ZINC000224900377	568603030	/nfs/dbraw/zinc/60/30/30/568603030.db2.gz	UXRQECJQJLRMIZ-UHFFFAOYSA-N	-1	0	407.404	2.142	40	5		HEBBRM
CCOc1cc(Br)c(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OC	ZINC000006354852	569331375	/nfs/dbraw/zinc/33/13/75/569331375.db2.gz	YNNQPUZVTTZZSY-SNAWJCMRSA-N	-1	0	412.196	2.312	40	5		HEBBRM
O=Cc1cc([N+](=O)[O-])ccc1[N-]c1nc(Nc2ccccc2)nc(N2CCOCC2)n1	ZINC000408674734	559224452	/nfs/dbraw/zinc/22/44/52/559224452.db2.gz	GRCLSENJCILCNT-UHFFFAOYSA-N	-1	0	421.417	2.338	40	5		HEBBRM
CC[C@]1(c2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CCC(=O)NC1=O	ZINC000005260011	560551306	/nfs/dbraw/zinc/55/13/06/560551306.db2.gz	RMSPKJUJIDQXMD-LJQANCHMSA-N	-1	0	417.443	2.480	40	5		HEBBRM
O=C(CN1C(=O)S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O)NCc1ccco1	ZINC000409209328	560692165	/nfs/dbraw/zinc/69/21/65/560692165.db2.gz	FTMAAAFNMAEAJM-AUWJEWJLSA-N	-1	0	403.372	2.246	40	5		HEBBRM
O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1	ZINC000004263342	568955686	/nfs/dbraw/zinc/95/56/86/568955686.db2.gz	DITNEJNVBANGNY-WWGRRREGSA-N	-1	0	410.308	2.094	40	5		HEBBRM
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1[O-]	ZINC000205857009	559060276	/nfs/dbraw/zinc/06/02/76/559060276.db2.gz	PTYXHPWCAVMRCI-RIYZIHGNSA-N	-1	0	421.431	2.358	40	5		HEBBRM
O=c1/c(=C/c2cccc([N+](=O)[O-])c2[O-])sc2nc3cc(Br)cnc3n12	ZINC000408721146	559225461	/nfs/dbraw/zinc/22/54/61/559225461.db2.gz	LGNOSVPXDNKLBG-WCIBSUBMSA-N	-1	0	419.216	2.228	40	5		HEBBRM
CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000059132394	568943946	/nfs/dbraw/zinc/94/39/46/568943946.db2.gz	OFGQNMJVNDCMNM-UHFFFAOYSA-N	-1	0	413.477	2.426	40	5		HEBBRM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])n2)c(OC)c1	ZINC000223761291	569031520	/nfs/dbraw/zinc/03/15/20/569031520.db2.gz	SXZUABJQSUIQNT-UHFFFAOYSA-N	-1	0	420.403	2.141	40	5		HEBBRM
COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)c1	ZINC000224772325	569288900	/nfs/dbraw/zinc/28/89/00/569288900.db2.gz	GZRCDCZBFFNKHC-UHFFFAOYSA-N	-1	0	410.404	2.200	40	5		HEBBRM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)N2CCN(C)CC2)cc1	ZINC000223652783	569030793	/nfs/dbraw/zinc/03/07/93/569030793.db2.gz	VMHCOMJIBMBMKQ-UHFFFAOYSA-N	-1	0	418.475	2.092	40	5		HEBBRM
COC(=O)C(=C([O-])C(=O)Nc1ccccc1C)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017211616	569276568	/nfs/dbraw/zinc/27/65/68/569276568.db2.gz	VPTLVUHZPYJLOO-HNNXBMFYSA-N	-1	0	424.369	2.016	40	5		HEBBRM
COC(=O)c1c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])sc2c1CCN(C)C2	ZINC000408613316	559221548	/nfs/dbraw/zinc/22/15/48/559221548.db2.gz	WGVQKNSPNJPPQE-UHFFFAOYSA-N	-1	0	411.461	2.232	40	5		HEBBRM
COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000408622846	559221837	/nfs/dbraw/zinc/22/18/37/559221837.db2.gz	WIYSDAKIYASQJO-UHFFFAOYSA-N	-1	0	407.448	2.470	40	5		HEBBRM
O=c1[nH]c(C=Cc2ccc(O)c(I)c2)nc([O-])c1[N+](=O)[O-]	ZINC000409328197	560709808	/nfs/dbraw/zinc/70/98/08/560709808.db2.gz	PWOPHNWXTJSCPU-DUXPYHPUSA-N	-1	0	401.116	2.277	40	5		HEBBRM
COc1cccc(-c2noc(C[N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2)c1	ZINC000223771787	569031575	/nfs/dbraw/zinc/03/15/75/569031575.db2.gz	LDLOYDXVWDTCMQ-UHFFFAOYSA-N	-1	0	404.404	2.440	40	5		HEBBRM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2)cc1	ZINC000223771859	569031618	/nfs/dbraw/zinc/03/16/18/569031618.db2.gz	HRJAROZEEBUEMO-UHFFFAOYSA-N	-1	0	404.404	2.440	40	5		HEBBRM
Cc1c(NS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	ZINC000035686186	569050451	/nfs/dbraw/zinc/05/04/51/569050451.db2.gz	CHRHCVQZYATWEQ-UHFFFAOYSA-N	-1	0	406.395	2.333	40	5		HEBBRM
Cc1cc(C)nc(-n2[n-]c3[nH]c(C)c(Cc4ccc([N+](=O)[O-])cc4)c(=O)c3c2=O)n1	ZINC000009926406	569394459	/nfs/dbraw/zinc/39/44/59/569394459.db2.gz	XXVLYUDVTOZIJZ-UHFFFAOYSA-N	-1	0	406.402	2.221	40	5		HEBBRM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1	ZINC000225639353	568777661	/nfs/dbraw/zinc/77/76/61/568777661.db2.gz	UXWOVEKCYOHFHE-UHFFFAOYSA-N	-1	0	415.453	2.240	40	5		HEBBRM
O=C([O-])CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000113888716	569393297	/nfs/dbraw/zinc/39/32/97/569393297.db2.gz	HLWAOTJWVPVROY-UHFFFAOYSA-N	-1	0	415.767	2.436	40	5		HEBBRM
O=C([O-])c1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCN(c2ccccc2F)CC1	ZINC000256046517	569396822	/nfs/dbraw/zinc/39/68/22/569396822.db2.gz	GIZYZLNLHMVHAH-UHFFFAOYSA-N	-1	0	412.381	2.339	40	5		HEBBRM
O=C([O-])CNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2ccccn2)n1	ZINC000329040785	569423989	/nfs/dbraw/zinc/42/39/89/569423989.db2.gz	SFNMFPCWPZJYIB-UHFFFAOYSA-N	-1	0	400.782	2.184	40	5		HEBBRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1	ZINC000226862548	568824696	/nfs/dbraw/zinc/82/46/96/568824696.db2.gz	XZDFOJYNEHLZPM-HNNXBMFYSA-N	-1	0	407.379	2.189	40	5		HEBBRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc([N+](=O)[O-])c2C)cc1OC	ZINC000224811685	569290477	/nfs/dbraw/zinc/29/04/77/569290477.db2.gz	JXUJLQHGUMETRB-UHFFFAOYSA-N	-1	0	410.404	2.200	40	5		HEBBRM
O=C(NC[C@@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000007728409	569302558	/nfs/dbraw/zinc/30/25/58/569302558.db2.gz	YSNNUWHHLXMIRJ-ZDUSSCGKSA-N	-1	0	405.432	2.304	40	5		HEBBRM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)[O-])c1cccc([N+](=O)[O-])c1C	ZINC000225087848	569325140	/nfs/dbraw/zinc/32/51/40/569325140.db2.gz	MMJCWNXHRYTTRU-UHFFFAOYSA-N	-1	0	409.376	2.400	40	5		HEBBRM
COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1	ZINC000016120390	569345033	/nfs/dbraw/zinc/34/50/33/569345033.db2.gz	FHLAHAVSEMZHIF-UHFFFAOYSA-N	-1	0	408.388	2.277	40	5		HEBBRM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])n2)cc1OC	ZINC000223581210	569030598	/nfs/dbraw/zinc/03/05/98/569030598.db2.gz	JARXKKNXOQMQQW-UHFFFAOYSA-N	-1	0	420.403	2.141	40	5		HEBBRM
COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1	ZINC000016120310	569345066	/nfs/dbraw/zinc/34/50/66/569345066.db2.gz	KJEIREIEBUNNPU-UHFFFAOYSA-N	-1	0	408.388	2.277	40	5		HEBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccco1	ZINC000108983097	569353631	/nfs/dbraw/zinc/35/36/31/569353631.db2.gz	QXMFEBLZPIXTEZ-FNORWQNLSA-N	-1	0	413.342	2.353	40	5		HEBBRM
COC(=O)C(=C([O-])C(=O)Nc1ccc(C)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000008659596	571098068	/nfs/dbraw/zinc/09/80/68/571098068.db2.gz	RAGNDLSPJURXAF-OAHLLOKOSA-N	-1	0	424.369	2.016	40	5		HEBBRM
COc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000020142679	523768492	/nfs/dbraw/zinc/76/84/92/523768492.db2.gz	LJWQZAVBTAVLSF-UHFFFAOYSA-N	-1	0	401.375	2.391	40	5		HEBBRM
CCCCNC(=O)CN1C(=O)S/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O	ZINC000409202349	560693376	/nfs/dbraw/zinc/69/33/76/560693376.db2.gz	PXZJAUSNAUCMFH-JYRVWZFOSA-N	-1	0	409.420	2.262	40	5		HEBBRM
O=C([O-])c1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCN(Cc2ccccc2)CC1	ZINC000256046044	569396854	/nfs/dbraw/zinc/39/68/54/569396854.db2.gz	CIWJFABJGFLOSP-UHFFFAOYSA-N	-1	0	408.418	2.196	40	5		HEBBRM
CCOc1cc([N+](=O)[O-])c(OCC)cc1NC(=O)CSc1nnc(C)c(=O)[n-]1	ZINC000012642958	569402363	/nfs/dbraw/zinc/40/23/63/569402363.db2.gz	JGUSUQOMORQZDN-UHFFFAOYSA-N	-1	0	409.424	2.322	40	5		HEBBRM
Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc(C(=O)[O-])c1O	ZINC000020142898	525241520	/nfs/dbraw/zinc/24/15/20/525241520.db2.gz	IOMPBZQOMRCEDK-UHFFFAOYSA-N	-1	0	401.375	2.396	40	5		HEBBRM
O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000059014084	568881776	/nfs/dbraw/zinc/88/17/76/568881776.db2.gz	SWNDPHAEAWOOSJ-UHFFFAOYSA-N	-1	0	413.415	2.367	40	5		HEBBRM
COCCN1CCC[C@@]2(CN(Cc3ccc([N+](=O)[O-])c([O-])c3)CC(F)(F)C2)C1=O	ZINC000306139459	568901390	/nfs/dbraw/zinc/90/13/90/568901390.db2.gz	SXWOFAPKHKGEPR-GOSISDBHSA-N	-1	0	413.421	2.397	40	5		HEBBRM
CCOc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2OC)cc1	ZINC000224599612	569072408	/nfs/dbraw/zinc/07/24/08/569072408.db2.gz	HCZBUKZQMDDWAC-UHFFFAOYSA-N	-1	0	410.404	2.282	40	5		HEBBRM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)N1CCOCC1	ZINC000007363384	569235151	/nfs/dbraw/zinc/23/51/51/569235151.db2.gz	NRYLVGXAYCOCMG-UHFFFAOYSA-N	-1	0	405.432	2.176	40	5		HEBBRM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	ZINC000225080049	569324106	/nfs/dbraw/zinc/32/41/06/569324106.db2.gz	HUHIYOFEJJAZPA-UHFFFAOYSA-N	-1	0	405.388	2.058	40	5		HEBBRM
COc1cc([C@H]2Nc3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)cc([N+](=O)[O-])c1[O-]	ZINC000261363198	568819306	/nfs/dbraw/zinc/81/93/06/568819306.db2.gz	PVQFAARYLYLMBR-INIZCTEOSA-O	-1	0	414.423	2.453	40	5		HEBBRM
CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)s1	ZINC000222861699	568821693	/nfs/dbraw/zinc/82/16/93/568821693.db2.gz	MZTLWMBQFTYBFX-UHFFFAOYSA-N	-1	0	405.845	2.495	40	5		HEBBRM
O=C(NC[C@@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000216405056	568824623	/nfs/dbraw/zinc/82/46/23/568824623.db2.gz	GIWORIZIYKAMIY-INIZCTEOSA-N	-1	0	419.459	2.446	40	5		HEBBRM
O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1	ZINC000004263343	568955753	/nfs/dbraw/zinc/95/57/53/568955753.db2.gz	DITNEJNVBANGNY-XEZPLFJOSA-N	-1	0	410.308	2.094	40	5		HEBBRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2OC)cc1C	ZINC000224652085	569280249	/nfs/dbraw/zinc/28/02/49/569280249.db2.gz	ZOZJCCDJXRBRRS-UHFFFAOYSA-N	-1	0	410.404	2.200	40	5		HEBBRM
O=C([N-]N1C(=O)S/C(=C\c2ccc(O)cc2O)C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000408755869	559226232	/nfs/dbraw/zinc/22/62/32/559226232.db2.gz	PSSAFXWMLLIUCQ-AUWJEWJLSA-N	-1	0	401.356	2.387	40	5		HEBBRM
O=C(c1ccccc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1)N1CCOCC1	ZINC000030857055	568896313	/nfs/dbraw/zinc/89/63/13/568896313.db2.gz	ALTVHKKXVCWEKB-UHFFFAOYSA-N	-1	0	405.432	2.009	40	5		HEBBRM
CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000016124556	569029106	/nfs/dbraw/zinc/02/91/06/569029106.db2.gz	UEYWHOQIESZMMY-UHFFFAOYSA-N	-1	0	413.477	2.426	40	5		HEBBRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2OC)cc1F	ZINC000225112029	569326534	/nfs/dbraw/zinc/32/65/34/569326534.db2.gz	CSVOIMIVWAVTEJ-UHFFFAOYSA-N	-1	0	414.367	2.031	40	5		HEBBRM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000005363372	132305231	/nfs/dbraw/zinc/30/52/31/132305231.db2.gz	HLCAJYOUAXSPEJ-UHFFFAOYSA-N	-1	0	404.448	2.124	40	5		HEBBRM
COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000020456427	568608805	/nfs/dbraw/zinc/60/88/05/568608805.db2.gz	BCHKFISIFKMYMR-UHFFFAOYSA-N	-1	0	407.448	2.303	40	5		HEBBRM
COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000216440747	568825001	/nfs/dbraw/zinc/82/50/01/568825001.db2.gz	NJBXOXLUGOYRRZ-UHFFFAOYSA-N	-1	0	410.404	2.341	40	5		HEBBRM
O=C(NC[C@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000007728411	569302567	/nfs/dbraw/zinc/30/25/67/569302567.db2.gz	YSNNUWHHLXMIRJ-CYBMUJFWSA-N	-1	0	405.432	2.304	40	5		HEBBRM
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)[O-])S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000225087502	569325085	/nfs/dbraw/zinc/32/50/85/569325085.db2.gz	WRKLNMSQHMRZDH-UHFFFAOYSA-N	-1	0	409.376	2.400	40	5		HEBBRM
O=C([O-])/C=C\C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1	ZINC000055051880	569380461	/nfs/dbraw/zinc/38/04/61/569380461.db2.gz	KUAURMNKNUGBDA-ARJAWSKDSA-N	-1	0	423.834	2.388	40	5		HEBBRM
CC[C@@]1(c2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CCC(=O)NC1=O	ZINC000005260023	560551323	/nfs/dbraw/zinc/55/13/23/560551323.db2.gz	RMSPKJUJIDQXMD-IBGZPJMESA-N	-1	0	417.443	2.480	40	5		HEBBRM
Cc1cc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C(=O)[O-])c1O	ZINC000020142696	568590077	/nfs/dbraw/zinc/59/00/77/568590077.db2.gz	IZPJVPUHFQEBPI-UHFFFAOYSA-N	-1	0	401.375	2.396	40	5		HEBBRM
COc1ccc(OC)c(N(CC(=O)[O-])S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1	ZINC000225077088	569324016	/nfs/dbraw/zinc/32/40/16/569324016.db2.gz	APAJDUAGNHFMHY-UHFFFAOYSA-N	-1	0	410.404	2.200	40	5		HEBBRM
O=C([O-])CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000225041100	569324650	/nfs/dbraw/zinc/32/46/50/569324650.db2.gz	CSYOGFFDUGDSOD-UHFFFAOYSA-N	-1	0	415.767	2.436	40	5		HEBBRM
O=C([O-])c1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCN(Cc2ccccc2)CC1	ZINC000256047894	569396980	/nfs/dbraw/zinc/39/69/80/569396980.db2.gz	PFLWRZKTZQPDPU-UHFFFAOYSA-N	-1	0	408.418	2.196	40	5		HEBBRM
O=C1N/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)N1Cc1ccccc1F	ZINC000409107241	559240808	/nfs/dbraw/zinc/24/08/08/559240808.db2.gz	RJFUZBICBFAPNZ-AWNIVKPZSA-N	-1	0	402.294	2.441	40	5		HEBBRM
COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1	ZINC000020460514	568609439	/nfs/dbraw/zinc/60/94/39/568609439.db2.gz	DAGQCFDLDSPENP-UHFFFAOYSA-N	-1	0	408.388	2.110	40	5		HEBBRM
COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1	ZINC000085342885	559170706	/nfs/dbraw/zinc/17/07/06/559170706.db2.gz	ZJFJDFRJAQBKLZ-UHFFFAOYSA-N	-1	0	405.388	2.437	40	5		HEBBRM
O=C1N/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)N1Cc1ccc(F)cc1	ZINC000409009016	559237355	/nfs/dbraw/zinc/23/73/55/559237355.db2.gz	QQUCTMSGQVWSAL-AWNIVKPZSA-N	-1	0	402.294	2.441	40	5		HEBBRM
COc1cc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409200454	560692578	/nfs/dbraw/zinc/69/25/78/560692578.db2.gz	IJPUCYTYPFUSCQ-MLPAPPSSSA-N	-1	0	409.420	2.118	40	5		HEBBRM
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000106756727	560893669	/nfs/dbraw/zinc/89/36/69/560893669.db2.gz	GLNFYPXHLBQTGO-ZROIWOOFSA-N	-1	0	421.431	2.358	40	5		HEBBRM
COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC	ZINC000224773986	569289039	/nfs/dbraw/zinc/28/90/39/569289039.db2.gz	OOBMKQAJIMZWEA-UHFFFAOYSA-N	-1	0	410.404	2.200	40	5		HEBBRM
COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000007363435	569337446	/nfs/dbraw/zinc/33/74/46/569337446.db2.gz	LVKJDDQXOIPQIM-UHFFFAOYSA-N	-1	0	407.448	2.470	40	5		HEBBRM
O=C([O-])c1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCN(c2ccccc2F)CC1	ZINC000256049283	569396963	/nfs/dbraw/zinc/39/69/63/569396963.db2.gz	ZEVLXSRNEUJTBC-UHFFFAOYSA-N	-1	0	412.381	2.339	40	5		HEBBRM
COc1cc([C@@H]2Nc3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)cc([N+](=O)[O-])c1[O-]	ZINC000261363200	569413512	/nfs/dbraw/zinc/41/35/12/569413512.db2.gz	PVQFAARYLYLMBR-MRXNPFEDSA-O	-1	0	414.423	2.453	40	5		HEBBRM
O=C([O-])CNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2cccnc2)n1	ZINC000329010239	569423559	/nfs/dbraw/zinc/42/35/59/569423559.db2.gz	MAEJXEJTSUTWLV-UHFFFAOYSA-N	-1	0	400.782	2.184	40	5		HEBBRM
O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)c1	ZINC000013585766	558845120	/nfs/dbraw/zinc/84/51/20/558845120.db2.gz	MJZVPOVXRWHAHY-UHFFFAOYSA-N	-1	0	407.429	2.434	40	5		HEBBRM
COc1ccc(C(=O)[O-])cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000020142876	568590070	/nfs/dbraw/zinc/59/00/70/568590070.db2.gz	WWZIZRXIOBMBJQ-UHFFFAOYSA-N	-1	0	401.375	2.391	40	5		HEBBRM
COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1OC	ZINC000225077789	569324037	/nfs/dbraw/zinc/32/40/37/569324037.db2.gz	WCNGICFLIHGKJZ-UHFFFAOYSA-N	-1	0	410.404	2.200	40	5		HEBBRM
CSc1nnc(C)n1[N-]C(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000033386785	569350509	/nfs/dbraw/zinc/35/05/09/569350509.db2.gz	DFZVNGFMDIYINQ-UHFFFAOYSA-N	-1	0	421.508	2.075	40	5		HEBBRM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]	ZINC000104728968	560853343	/nfs/dbraw/zinc/85/33/43/560853343.db2.gz	NFUVVBMXYBZATR-UHFFFAOYSA-N	-1	0	418.475	2.092	40	5		HEBBRM
COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c1[O-]	ZINC000106755967	560893710	/nfs/dbraw/zinc/89/37/10/560893710.db2.gz	DEQPZCVMJRFYCA-ZSOIEALJSA-N	-1	0	421.431	2.358	40	5		HEBBRM
COCCN1CCC[C@]2(CN(Cc3ccc([N+](=O)[O-])c([O-])c3)CC(F)(F)C2)C1=O	ZINC000306139460	568901426	/nfs/dbraw/zinc/90/14/26/568901426.db2.gz	SXWOFAPKHKGEPR-SFHVURJKSA-N	-1	0	413.421	2.397	40	5		HEBBRM
O=C(Nc1nnc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)s1)c1ccccc1	ZINC000224499993	569063141	/nfs/dbraw/zinc/06/31/41/569063141.db2.gz	FHLXAPKMFDNNNV-UHFFFAOYSA-N	-1	0	405.417	2.499	40	5		HEBBRM
O=C(Oc1cccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	ZINC000107719647	569352842	/nfs/dbraw/zinc/35/28/42/569352842.db2.gz	ANKFUZUJDLCJCP-RUDMXATFSA-N	-1	0	424.325	2.269	40	5		HEBBRM
O=C(Oc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	ZINC000107849098	569353029	/nfs/dbraw/zinc/35/30/29/569353029.db2.gz	QCKICJGYPKSPQC-RMKNXTFCSA-N	-1	0	424.325	2.269	40	5		HEBBRM
COC(=O)C(=C([O-])C(=O)Nc1ccccc1C)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000008659605	571098201	/nfs/dbraw/zinc/09/82/01/571098201.db2.gz	VPTLVUHZPYJLOO-OAHLLOKOSA-N	-1	0	424.369	2.016	40	5		HEBBRM
O=C(NC[C@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000007728399	569302599	/nfs/dbraw/zinc/30/25/99/569302599.db2.gz	XWPYQYNFKDMVHP-CQSZACIVSA-N	-1	0	405.432	2.304	40	5		HEBBRM
O=C([O-])c1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCN(c2ccccc2F)CC1	ZINC000256048365	569396970	/nfs/dbraw/zinc/39/69/70/569396970.db2.gz	SMMVIFJVMPYSDI-UHFFFAOYSA-N	-1	0	412.381	2.339	40	5		HEBBRM
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C1=O	ZINC000205783218	559054419	/nfs/dbraw/zinc/05/44/19/559054419.db2.gz	JEVMTATUDWDRTC-NYYWCZLTSA-N	-1	0	411.348	2.197	40	5		HEBBRM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)c(OC)c1	ZINC000223769874	568558641	/nfs/dbraw/zinc/55/86/41/568558641.db2.gz	YTDSFIKADUITOS-UHFFFAOYSA-N	-1	0	420.403	2.141	40	5		HEBBRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1	ZINC000226862545	568824724	/nfs/dbraw/zinc/82/47/24/568824724.db2.gz	XZDFOJYNEHLZPM-OAHLLOKOSA-N	-1	0	407.379	2.189	40	5		HEBBRM
Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc([N+](=O)[O-])c2C)cc1[N+](=O)[O-]	ZINC000224785147	569289557	/nfs/dbraw/zinc/28/95/57/569289557.db2.gz	NCIGCDSZPDKQTA-UHFFFAOYSA-N	-1	0	409.376	2.400	40	5		HEBBRM
COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(OC)c1	ZINC000225076398	569323994	/nfs/dbraw/zinc/32/39/94/569323994.db2.gz	NKTRKLQBZGMFRE-UHFFFAOYSA-N	-1	0	410.404	2.200	40	5		HEBBRM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000006348525	569043694	/nfs/dbraw/zinc/04/36/94/569043694.db2.gz	RIBVGBWOPSJCFH-UHFFFAOYSA-N	-1	0	405.432	2.176	40	5		HEBBRM
Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NC(=O)COCC(=O)[O-])C1	ZINC000012603346	291210972	/nfs/dbraw/zinc/21/09/72/291210972.db2.gz	OVEGSEUUBXHEGZ-HUUCEWRRSA-N	-1	0	414.418	2.027	40	5	biogenic,in-vitro	HEBBRM
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000224900010	569293674	/nfs/dbraw/zinc/29/36/74/569293674.db2.gz	KYCJZCSJAXTLPP-UHFFFAOYSA-N	-1	0	407.404	2.142	40	5		HEBBRM