smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1	ZINC000013576962	555516459	/nfs/dbraw/zinc/51/64/59/555516459.db2.gz	ANYNYGYOLBTJJK-UPCLLVRISA-N	-1	1	495.553	4.259	50	5		JIBAMM
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000013576962	555516460	/nfs/dbraw/zinc/51/64/60/555516460.db2.gz	ANYNYGYOLBTJJK-UPCLLVRISA-N	-1	1	495.553	4.259	50	5		JIBAMM
CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1	ZINC000013591479	555525765	/nfs/dbraw/zinc/52/57/65/555525765.db2.gz	KRELDQODEZNBMH-HXUWFJFHSA-N	-1	1	495.553	4.321	50	5		JIBAMM
CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O	ZINC000013591479	555525767	/nfs/dbraw/zinc/52/57/67/555525767.db2.gz	KRELDQODEZNBMH-HXUWFJFHSA-N	-1	1	495.553	4.321	50	5		JIBAMM
CN1c2ccccc2C(C)(C)[C@@]12Cc1cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc1O2	ZINC000012523915	524035420	/nfs/dbraw/zinc/03/54/20/524035420.db2.gz	DSSMFUNWQFJRDM-DEOSSOPVSA-N	-1	1	465.531	4.454	50	5		JIBAMM
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Oc2cc(=O)c3c([O-])c4ccccc4oc-3c2)cc1	ZINC000013591270	555525489	/nfs/dbraw/zinc/52/54/89/555525489.db2.gz	RBLWCUVGSDSBKF-HXUWFJFHSA-N	-1	1	495.553	4.259	50	5		JIBAMM
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Oc2cc([O-])c3c(c2)oc2ccccc2c3=O)cc1	ZINC000013591270	555525490	/nfs/dbraw/zinc/52/54/90/555525490.db2.gz	RBLWCUVGSDSBKF-HXUWFJFHSA-N	-1	1	495.553	4.259	50	5		JIBAMM
Cc1cc(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)ccc1[N+](=O)[O-]	ZINC000012560540	556052578	/nfs/dbraw/zinc/05/25/78/556052578.db2.gz	WIZKWTVEYCGZDJ-UHFFFAOYSA-N	-1	1	483.502	4.118	50	5		JIBAMM
CN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(CCC3=CCCCC3)C2=O)[C@H]1c1ccccc1	ZINC000016995768	556199019	/nfs/dbraw/zinc/19/90/19/556199019.db2.gz	MCKVAJLAXMBZIS-KCWPFWIISA-N	-1	1	488.544	4.284	50	5		JIBAMM
O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000002623406	554247420	/nfs/dbraw/zinc/24/74/20/554247420.db2.gz	CRNHEXWAOJAZAT-UHFFFAOYSA-N	-1	1	471.498	4.163	50	5		JIBAMM
CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc4sc5ccccc5c(=O)c4c3)ccc21	ZINC000008815928	554697592	/nfs/dbraw/zinc/69/75/92/554697592.db2.gz	SIHXVCVCUUGYIS-UHFFFAOYSA-N	-1	1	450.541	4.125	50	5		JIBAMM
CCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1)cc2Cl	ZINC000008833774	554731230	/nfs/dbraw/zinc/73/12/30/554731230.db2.gz	OQEZXGBNQXNXIZ-UHFFFAOYSA-N	-1	1	468.871	4.289	50	5		JIBAMM
COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2)cc1	ZINC000009097224	554896059	/nfs/dbraw/zinc/89/60/59/554896059.db2.gz	BIFWSKHOOQMTQH-UHFFFAOYSA-N	-1	1	496.545	4.257	50	5		JIBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(CCCC(C)C)C2=O)[C@H]1CCC	ZINC000017016804	556204742	/nfs/dbraw/zinc/20/47/42/556204742.db2.gz	BJPAWWLVUIONIF-BWKNWUBXSA-N	-1	1	472.586	4.427	50	5		JIBAMM
Cc1c(Cl)cccc1-n1c(O)c2n(-c3ccc([N+](=O)[O-])cc3)[n-]c(-c3ccccc3)c-2c1=O	ZINC000101235933	569787778	/nfs/dbraw/zinc/78/77/78/569787778.db2.gz	DTWVLULITKZTEH-RBBKRZOGSA-N	-1	1	460.877	4.339	50	5		JIBAMM
COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@@H](c2cccc([N+](=O)[O-])c2)CC(=O)O4)cc1O	ZINC000217659024	569880921	/nfs/dbraw/zinc/88/09/21/569880921.db2.gz	UJRKJUVDSDZYQG-OAHLLOKOSA-N	-1	1	475.409	4.229	50	5	biogenic	JIBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)[C@@H]1CCC	ZINC000009089788	554890746	/nfs/dbraw/zinc/89/07/46/554890746.db2.gz	DKWKOZZKOLAJTN-WNCULLNHSA-N	-1	1	492.576	4.234	50	5		JIBAMM
COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)cc1	ZINC000000808518	553784761	/nfs/dbraw/zinc/78/47/61/553784761.db2.gz	HCJLQRNKFINBQE-UHFFFAOYSA-N	-1	1	461.883	4.310	50	5		JIBAMM
O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000002639376	554259117	/nfs/dbraw/zinc/25/91/17/554259117.db2.gz	LTXCLXXXSGEWJD-UHFFFAOYSA-N	-1	1	477.477	4.030	50	5		JIBAMM
O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000009060680	554878874	/nfs/dbraw/zinc/87/88/74/554878874.db2.gz	JPZIXGNRUQUWKY-UHFFFAOYSA-N	-1	1	460.446	4.198	50	5		JIBAMM
CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1	ZINC000013591569	555526208	/nfs/dbraw/zinc/52/62/08/555526208.db2.gz	YGVCGZPOBKYGTL-LJQANCHMSA-N	-1	1	481.526	4.013	50	5		JIBAMM
CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000013591569	555526210	/nfs/dbraw/zinc/52/62/10/555526210.db2.gz	YGVCGZPOBKYGTL-LJQANCHMSA-N	-1	1	481.526	4.013	50	5		JIBAMM
Cc1c(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cccc1[N+](=O)[O-]	ZINC000012536306	556009199	/nfs/dbraw/zinc/00/91/99/556009199.db2.gz	KDMKAKRMNKCRIM-UHFFFAOYSA-N	-1	1	483.502	4.118	50	5		JIBAMM
COC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)[n-]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000100821762	569771466	/nfs/dbraw/zinc/77/14/66/569771466.db2.gz	VZDUPEOJCCBNJN-SFHVURJKSA-N	-1	1	482.493	4.114	50	5		JIBAMM
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000009714921	555445653	/nfs/dbraw/zinc/44/56/53/555445653.db2.gz	WMJNIYSBMAEPAP-UHFFFAOYSA-N	-1	1	472.479	4.397	50	5		JIBAMM
Cc1ccc(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1[N+](=O)[O-]	ZINC000012552539	556035590	/nfs/dbraw/zinc/03/55/90/556035590.db2.gz	PXHYNZCCHOFZBP-UHFFFAOYSA-N	-1	1	483.502	4.118	50	5		JIBAMM
Cc1c(Cl)cccc1-n1c(O)c2n(-c3ccc([N+](=O)[O-])cc3)[n-]c(-c3ccccc3)c-2c1=O	ZINC000101235937	569787817	/nfs/dbraw/zinc/78/78/17/569787817.db2.gz	DTWVLULITKZTEH-IFMALSPDSA-N	-1	1	460.877	4.339	50	5		JIBAMM
O=C(NC(=S)Nc1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1)c1cccc([N+](=O)[O-])c1	ZINC000009186036	554958610	/nfs/dbraw/zinc/95/86/10/554958610.db2.gz	KMQLBYBSGBBEMV-UHFFFAOYSA-N	-1	1	490.950	4.176	50	5		JIBAMM
CN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(CCC3=CCCCC3)C2=O)[C@@H]1c1ccccc1	ZINC000009240137	555016885	/nfs/dbraw/zinc/01/68/85/555016885.db2.gz	MCKVAJLAXMBZIS-HOFKKMOUSA-N	-1	1	488.544	4.284	50	5		JIBAMM
O=C(CNC(=O)OCc1ccccc1)Oc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1	ZINC000008971385	554843971	/nfs/dbraw/zinc/84/39/71/554843971.db2.gz	JPSZRYAGQKGALD-UHFFFAOYSA-N	-1	1	453.834	4.137	50	5		JIBAMM
O=C(CNC(=O)OCc1ccccc1)Oc1cc([O-])c2c(=O)c3ccc(Cl)cc3oc2c1	ZINC000008971385	554843973	/nfs/dbraw/zinc/84/39/73/554843973.db2.gz	JPSZRYAGQKGALD-UHFFFAOYSA-N	-1	1	453.834	4.137	50	5		JIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1[N+](=O)[O-]	ZINC000009220142	554989360	/nfs/dbraw/zinc/98/93/60/554989360.db2.gz	YEVZIFKNKCOKOA-UHFFFAOYSA-N	-1	1	478.530	4.158	50	5		JIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1[N+](=O)[O-]	ZINC000009511950	555301355	/nfs/dbraw/zinc/30/13/55/555301355.db2.gz	UENKGRDPNKDNNS-UHFFFAOYSA-N	-1	1	480.296	4.312	50	5		JIBAMM
O=C(CCn1c(-c2ccc(F)cc2)n[n-]c1=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000012537642	556010623	/nfs/dbraw/zinc/01/06/23/556010623.db2.gz	PXSMKPKFWHJKBI-UHFFFAOYSA-N	-1	1	490.948	4.047	50	5		JIBAMM
CN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(CCC3=CCCCC3)C2=O)[C@H]1c1ccccc1	ZINC000102774183	569823611	/nfs/dbraw/zinc/82/36/11/569823611.db2.gz	MCKVAJLAXMBZIS-YIXXDRMTSA-N	-1	1	488.544	4.284	50	5		JIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H](C)c3ccccc3F)cc2)cc1[N+](=O)[O-]	ZINC000021917093	195332287	/nfs/dbraw/zinc/33/22/87/195332287.db2.gz	LPSGFQRBNGXWNX-HNNXBMFYSA-N	-1	1	457.483	4.334	50	5		JIBAMM
CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[n-]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009415389	555182908	/nfs/dbraw/zinc/18/29/08/555182908.db2.gz	YKCORAJKDQJRES-IBGZPJMESA-N	-1	1	478.530	4.365	50	5		JIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)CCC(=O)c3cccs3)cc2)cc1[N+](=O)[O-]	ZINC000009631550	555460494	/nfs/dbraw/zinc/46/04/94/555460494.db2.gz	DRLHYDQMDVVAFH-UHFFFAOYSA-N	-1	1	473.532	4.367	50	5		JIBAMM
CCCCn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O	ZINC000101494733	569799857	/nfs/dbraw/zinc/79/98/57/569799857.db2.gz	GBNVHYOIHDFOEC-IBGZPJMESA-N	-1	1	466.519	4.308	50	5		JIBAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000002966868	194184421	/nfs/dbraw/zinc/18/44/21/194184421.db2.gz	HQOMJSOOEYMNIH-XNTDXEJSSA-N	-1	1	466.518	4.090	50	5		JIBAMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc1	ZINC000021112616	195277798	/nfs/dbraw/zinc/27/77/98/195277798.db2.gz	UHGCLWGOQPQTBD-KPKJPENVSA-N	-1	1	471.491	4.348	50	5		JIBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)[C@@H]1CCC	ZINC000009089789	554890566	/nfs/dbraw/zinc/89/05/66/554890566.db2.gz	DKWKOZZKOLAJTN-HOFKKMOUSA-N	-1	1	492.576	4.234	50	5		JIBAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(Sc3nnc4ccccn43)c([N+](=O)[O-])c2)c(C)c1	ZINC000089614190	569719163	/nfs/dbraw/zinc/71/91/63/569719163.db2.gz	ZFWOCSNTZCVIHT-UHFFFAOYSA-N	-1	1	455.521	4.206	50	5		JIBAMM
CCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)Nc2[nH]c(=S)[n-]c(=O)c2[C@@H]1c1ccccc1	ZINC000003306782	194275219	/nfs/dbraw/zinc/27/52/19/194275219.db2.gz	ZRWKIEZQOVIZGN-OAHLLOKOSA-N	-1	1	450.476	4.285	50	5		JIBAMM
CC[C@@H]1c2ccsc2CCN1C(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O	ZINC000012750218	195105296	/nfs/dbraw/zinc/10/52/96/195105296.db2.gz	ZCNPWIOOBMJKKW-LJQANCHMSA-N	-1	1	487.559	4.312	50	5		JIBAMM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1	ZINC000002842767	554373678	/nfs/dbraw/zinc/37/36/78/554373678.db2.gz	KUPDWQMAMIYJCK-UHFFFAOYSA-N	-1	1	484.559	4.139	50	5		JIBAMM
COc1ccc([C@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1F	ZINC000009116138	554903350	/nfs/dbraw/zinc/90/33/50/554903350.db2.gz	NAQRYKMGQRPXFT-HNNXBMFYSA-N	-1	1	487.509	4.343	50	5		JIBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1NC[C@@H]1COc2ccccc2O1	ZINC000015981037	556099938	/nfs/dbraw/zinc/09/99/38/556099938.db2.gz	PDUXLZOXLSVAKU-MRXNPFEDSA-N	-1	1	475.910	4.301	50	5		JIBAMM
Cc1c(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cccc1[N+](=O)[O-]	ZINC000013095661	556288341	/nfs/dbraw/zinc/28/83/41/556288341.db2.gz	CLOZSCQNVPYBRL-UHFFFAOYSA-N	-1	1	483.502	4.118	50	5		JIBAMM
Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000138199547	569865735	/nfs/dbraw/zinc/86/57/35/569865735.db2.gz	VHELISWGWCTBCI-UHFFFAOYSA-N	-1	1	495.966	4.467	50	5		JIBAMM
CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1	ZINC000012890008	195172289	/nfs/dbraw/zinc/17/22/89/195172289.db2.gz	ILTDUHWJUJIFPE-OAHLLOKOSA-N	-1	1	459.520	4.204	50	5	biogenic	JIBAMM
CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000012890008	195172292	/nfs/dbraw/zinc/17/22/92/195172292.db2.gz	ILTDUHWJUJIFPE-OAHLLOKOSA-N	-1	1	459.520	4.204	50	5	biogenic	JIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)cc1[N+](=O)[O-]	ZINC000009376403	555137179	/nfs/dbraw/zinc/13/71/79/555137179.db2.gz	OZCJNCWCTTVVGL-UHFFFAOYSA-N	-1	1	479.470	4.063	50	5		JIBAMM
CC1=C(C(=O)OC(C)C)[C@H](c2ccncc2)c2c(=O)[n-]c(SCc3ccc([N+](=O)[O-])cc3)nc2N1	ZINC000009393884	555157322	/nfs/dbraw/zinc/15/73/22/555157322.db2.gz	XATPYTDNALGDPO-IBGZPJMESA-N	-1	1	493.545	4.148	50	5		JIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H](C)c3ccccc3F)cc2)cc1[N+](=O)[O-]	ZINC000021917089	195332425	/nfs/dbraw/zinc/33/24/25/195332425.db2.gz	LPSGFQRBNGXWNX-OAHLLOKOSA-N	-1	1	457.483	4.334	50	5		JIBAMM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc([N+](=O)[O-])cc3)cc2)c1	ZINC000009191908	554964453	/nfs/dbraw/zinc/96/44/53/554964453.db2.gz	DZMGZMXICNHONB-KRWDZBQOSA-N	-1	1	469.519	4.418	50	5		JIBAMM
Cc1cccc(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1[N+](=O)[O-]	ZINC000011325421	555772542	/nfs/dbraw/zinc/77/25/42/555772542.db2.gz	PLTRKONXNVSWTJ-UHFFFAOYSA-N	-1	1	483.502	4.118	50	5		JIBAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000015746172	555984318	/nfs/dbraw/zinc/98/43/18/555984318.db2.gz	BSEDSVYFBBWAAM-YBEGLDIGSA-N	-1	1	466.518	4.090	50	5		JIBAMM
O=C(C1CCN(c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])CC1)N1CCCCCC1	ZINC000012557213	556044583	/nfs/dbraw/zinc/04/45/83/556044583.db2.gz	IMJMBFGUZVHLAB-UHFFFAOYSA-N	-1	1	486.594	4.015	50	5		JIBAMM
Cc1c(Cl)cccc1-n1c(O)c2n(-c3ccc([N+](=O)[O-])cc3)[n-]c(-c3ccccc3)c-2c1=O	ZINC000101235930	569787787	/nfs/dbraw/zinc/78/77/87/569787787.db2.gz	DTWVLULITKZTEH-IRLDBZIGSA-N	-1	1	460.877	4.339	50	5		JIBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@@H]1CCC	ZINC000009088095	554889964	/nfs/dbraw/zinc/88/99/64/554889964.db2.gz	FXMQFUVZDQRIIR-BKMJKUGQSA-N	-1	1	478.549	4.191	50	5		JIBAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(SC(=S)N3CCCC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000009255093	555031346	/nfs/dbraw/zinc/03/13/46/555031346.db2.gz	QWHHUNMUMZKGOQ-UHFFFAOYSA-N	-1	1	451.595	4.485	50	5		JIBAMM
CC1=C(C(=O)OC(C)C)[C@@H](c2ccncc2)c2c(=O)[n-]c(SCc3ccc([N+](=O)[O-])cc3)nc2N1	ZINC000009393888	555157532	/nfs/dbraw/zinc/15/75/32/555157532.db2.gz	XATPYTDNALGDPO-LJQANCHMSA-N	-1	1	493.545	4.148	50	5		JIBAMM
CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(C(=O)[O-])cc3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020134265	555658741	/nfs/dbraw/zinc/65/87/41/555658741.db2.gz	NFHWRDCGXJQKES-LJQANCHMSA-N	-1	1	495.517	4.029	50	5		JIBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)ccc1-n1nnc2ccccc21	ZINC000008671599	562949549	/nfs/dbraw/zinc/94/95/49/562949549.db2.gz	GPASAOIPUJJXRX-UHFFFAOYSA-N	-1	1	463.397	4.148	50	5	aggregator	JIBAMM
CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCC)[n-]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000006016415	520543636	/nfs/dbraw/zinc/54/36/36/520543636.db2.gz	OHOXMLBINSZVSX-QGZVFWFLSA-N	-1	1	478.530	4.322	50	5		JIBAMM
Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2Cl)n1	ZINC000048341959	524547252	/nfs/dbraw/zinc/54/72/52/524547252.db2.gz	HEPAATTVOCCNKP-HNNXBMFYSA-N	-1	1	491.957	4.370	50	5		JIBAMM
COc1ccc(S(=O)(=O)[N-]c2cc3c(oc4c3C(=O)CCC4)c(Cl)c2)cc1[N+](=O)[O-]	ZINC000008833778	554731312	/nfs/dbraw/zinc/73/13/12/554731312.db2.gz	XRHVPAVWCKLQLK-UHFFFAOYSA-N	-1	1	450.856	4.323	50	5		JIBAMM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc([N+](=O)[O-])cc3)cc2)c1	ZINC000009191906	554964504	/nfs/dbraw/zinc/96/45/04/554964504.db2.gz	DZMGZMXICNHONB-QGZVFWFLSA-N	-1	1	469.519	4.418	50	5		JIBAMM
Cc1ccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)[N-]c1ccc(F)cc1	ZINC000009631155	555459927	/nfs/dbraw/zinc/45/99/27/555459927.db2.gz	CPGQXJYYCMZTSC-UHFFFAOYSA-N	-1	1	471.466	4.055	50	5		JIBAMM
CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1	ZINC000013591571	555526153	/nfs/dbraw/zinc/52/61/53/555526153.db2.gz	YGVCGZPOBKYGTL-IBGZPJMESA-N	-1	1	481.526	4.013	50	5		JIBAMM
CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000013591571	555526155	/nfs/dbraw/zinc/52/61/55/555526155.db2.gz	YGVCGZPOBKYGTL-IBGZPJMESA-N	-1	1	481.526	4.013	50	5		JIBAMM
COc1ccc([N-]S(=O)(=O)c2ccc(Oc3cc(OC)cc(OC)c3)c([N+](=O)[O-])c2)cc1	ZINC000013137170	556367710	/nfs/dbraw/zinc/36/77/10/556367710.db2.gz	ZXVOVXDZGVFEOY-UHFFFAOYSA-N	-1	1	460.464	4.214	50	5		JIBAMM
O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1	ZINC000036416290	563130153	/nfs/dbraw/zinc/13/01/53/563130153.db2.gz	GGFOEEAMEYXTMC-WAOWUJCRSA-N	-1	1	493.369	4.098	50	5		JIBAMM
COC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[n-]c(=O)c2[C@H]1c1ccc(F)cc1	ZINC000102754043	569821018	/nfs/dbraw/zinc/82/10/18/569821018.db2.gz	HDTXPOLJEVZGDA-SFHVURJKSA-N	-1	1	482.493	4.114	50	5		JIBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(CCCC(C)C)C2=O)[C@@H]1CCC	ZINC000009266655	555042843	/nfs/dbraw/zinc/04/28/43/555042843.db2.gz	BJPAWWLVUIONIF-SQJMNOBHSA-N	-1	1	472.586	4.427	50	5		JIBAMM
CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(C(=O)[O-])cc3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020134268	555658847	/nfs/dbraw/zinc/65/88/47/555658847.db2.gz	NFHWRDCGXJQKES-IBGZPJMESA-N	-1	1	495.517	4.029	50	5		JIBAMM
COc1cc([C@@H]2CC(c3ccccc3F)=Nc3nc(C(F)(F)F)nn32)cc([N+](=O)[O-])c1[O-]	ZINC000003395395	194311910	/nfs/dbraw/zinc/31/19/10/194311910.db2.gz	GDMWREDJLGZUBR-ZDUSSCGKSA-N	-1	1	451.336	4.114	50	5		JIBAMM
COc1cc(C(=O)[N-]c2nnc(SCc3cccc(F)c3)s2)c([N+](=O)[O-])cc1OC	ZINC000009369151	555132876	/nfs/dbraw/zinc/13/28/76/555132876.db2.gz	HMHPUPCJUCTPKY-UHFFFAOYSA-N	-1	1	450.473	4.147	50	5		JIBAMM
CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[n-]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009415383	555182935	/nfs/dbraw/zinc/18/29/35/555182935.db2.gz	YKCORAJKDQJRES-LJQANCHMSA-N	-1	1	478.530	4.365	50	5		JIBAMM
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000009714768	555445005	/nfs/dbraw/zinc/44/50/05/555445005.db2.gz	PDWOGNSNSWYVCV-UHFFFAOYSA-N	-1	1	472.479	4.397	50	5		JIBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1NNC(=S)NC1CCCCC1	ZINC000014360195	555798985	/nfs/dbraw/zinc/79/89/85/555798985.db2.gz	HDNUSUMZUUDJDZ-UHFFFAOYSA-N	-1	1	484.003	4.173	50	5		JIBAMM
COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@H](c2cccc([N+](=O)[O-])c2)CC(=O)O4)cc1O	ZINC000217659108	569880867	/nfs/dbraw/zinc/88/08/67/569880867.db2.gz	UJRKJUVDSDZYQG-HNNXBMFYSA-N	-1	1	475.409	4.229	50	5	biogenic	JIBAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000001230293	194076589	/nfs/dbraw/zinc/07/65/89/194076589.db2.gz	NYVWBMZBCGBPFF-UHFFFAOYSA-N	-1	1	476.308	4.410	50	5		JIBAMM
CN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(CCC3=CCCCC3)C2=O)[C@@H]1c1ccccc1	ZINC000009234834	555008737	/nfs/dbraw/zinc/00/87/37/555008737.db2.gz	MCKVAJLAXMBZIS-WNCULLNHSA-N	-1	1	488.544	4.284	50	5		JIBAMM
Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1C	ZINC000002617394	554242161	/nfs/dbraw/zinc/24/21/61/554242161.db2.gz	CASVHUFCJMTIJR-UHFFFAOYSA-N	-1	1	474.560	4.462	50	5		JIBAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2N2CCCC2)cc1	ZINC000009492040	555271042	/nfs/dbraw/zinc/27/10/42/555271042.db2.gz	WNVCKLVUVKVQPY-UHFFFAOYSA-N	-1	1	496.545	4.257	50	5		JIBAMM
COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	ZINC000020228510	555719124	/nfs/dbraw/zinc/71/91/24/555719124.db2.gz	CACBCUFWIANUCQ-UHFFFAOYSA-N	-1	1	458.521	4.213	50	5		JIBAMM
CCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)Nc2[nH]c(=S)[n-]c(=O)c2[C@H]1c1ccccc1	ZINC000003306781	194275139	/nfs/dbraw/zinc/27/51/39/194275139.db2.gz	ZRWKIEZQOVIZGN-HNNXBMFYSA-N	-1	1	450.476	4.285	50	5		JIBAMM
CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c1csc2[N-]C(=O)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000009381337	555143934	/nfs/dbraw/zinc/14/39/34/555143934.db2.gz	QMCZXQQKKFPLFG-UHFFFAOYSA-N	-1	1	498.904	4.438	50	5		JIBAMM
Nc1ccc(C(=O)OCc2nc(=O)c3c(-c4ccc(Cl)cc4)csc3[n-]2)cc1[N+](=O)[O-]	ZINC000012557421	556045276	/nfs/dbraw/zinc/04/52/76/556045276.db2.gz	PLOCXRDEVOUZQX-UHFFFAOYSA-N	-1	1	456.867	4.152	50	5		JIBAMM
O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000017197954	556239105	/nfs/dbraw/zinc/23/91/05/556239105.db2.gz	QPTLBAXNYGFGCH-UEXGIBASSA-N	-1	1	475.379	4.163	50	5		JIBAMM
COc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000013135512	556366658	/nfs/dbraw/zinc/36/66/58/556366658.db2.gz	NYMMFQNYRROLHO-UHFFFAOYSA-N	-1	1	461.883	4.310	50	5		JIBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NCCc1cnn(-c2ccccc2)c1	ZINC000008725713	569600486	/nfs/dbraw/zinc/60/04/86/569600486.db2.gz	IYNOISLLCQEYIQ-UHFFFAOYSA-N	-1	1	463.519	4.236	50	5		JIBAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000137037963	569864815	/nfs/dbraw/zinc/86/48/15/569864815.db2.gz	OQBZZOGHVDUCFG-UHFFFAOYSA-N	-1	1	481.512	4.350	50	5		JIBAMM
Cc1sc2nc(-c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)[n-]c(=O)c2c1C	ZINC000002124387	526887145	/nfs/dbraw/zinc/88/71/45/526887145.db2.gz	LRGSIMYBMIKLLR-UHFFFAOYSA-N	-1	1	471.516	4.253	50	5		JIBAMM
COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C)c1	ZINC000002873885	554397206	/nfs/dbraw/zinc/39/72/06/554397206.db2.gz	LYVKTLPACGCYGW-UHFFFAOYSA-N	-1	1	455.492	4.273	50	5		JIBAMM
COc1ccc(S(=O)(=O)[N-]c2cc3c(oc(C)c3C(C)=O)c(Br)c2)cc1[N+](=O)[O-]	ZINC000008833776	554731263	/nfs/dbraw/zinc/73/12/63/554731263.db2.gz	RDINEBVLDSZWOA-UHFFFAOYSA-N	-1	1	483.296	4.424	50	5		JIBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(CCCC(C)C)C2=O)[C@@H]1CCC	ZINC000009266657	555042867	/nfs/dbraw/zinc/04/28/67/555042867.db2.gz	BJPAWWLVUIONIF-OFVILXPXSA-N	-1	1	472.586	4.427	50	5		JIBAMM
COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1	ZINC000013304909	555374723	/nfs/dbraw/zinc/37/47/23/555374723.db2.gz	RWIUGPNYWZNFPU-UHFFFAOYSA-N	-1	1	461.883	4.310	50	5		JIBAMM
COC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[n-]c(=O)c2[C@@H]1c1ccc(F)cc1	ZINC000102754046	569821096	/nfs/dbraw/zinc/82/10/96/569821096.db2.gz	HDTXPOLJEVZGDA-GOSISDBHSA-N	-1	1	482.493	4.114	50	5		JIBAMM
CC(=O)c1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)c1	ZINC000001165652	194057435	/nfs/dbraw/zinc/05/74/35/194057435.db2.gz	MZQMGOLJNLKHPH-UHFFFAOYSA-N	-1	1	453.476	4.159	50	5		JIBAMM
O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000012856650	195157986	/nfs/dbraw/zinc/15/79/86/195157986.db2.gz	KMHUWGSDMURZPF-UHFFFAOYSA-N	-1	1	460.446	4.198	50	5		JIBAMM
COc1cc([N-]S(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc(OC)c1	ZINC000021112576	195277790	/nfs/dbraw/zinc/27/77/90/195277790.db2.gz	UTIXINAJSUJWHE-BQYQJAHWSA-N	-1	1	459.480	4.188	50	5		JIBAMM
COc1ccc(S(=O)(=O)[N-]c2cc3c(oc4c3C(=O)CCC4)c(Br)c2)cc1[N+](=O)[O-]	ZINC000008833777	525079835	/nfs/dbraw/zinc/07/98/35/525079835.db2.gz	LKQSXJLDWZHCGF-UHFFFAOYSA-N	-1	1	495.307	4.432	50	5		JIBAMM
CC[C@H]1c2ccsc2CCN1C(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O	ZINC000012750212	195105306	/nfs/dbraw/zinc/10/53/06/195105306.db2.gz	ZCNPWIOOBMJKKW-IBGZPJMESA-N	-1	1	487.559	4.312	50	5		JIBAMM
CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)n1	ZINC000002763751	554332611	/nfs/dbraw/zinc/33/26/11/554332611.db2.gz	QHKOIGRRKBRULT-UHFFFAOYSA-N	-1	1	484.321	4.171	50	5		JIBAMM
COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)cc1[N+](=O)[O-]	ZINC000002979653	554417200	/nfs/dbraw/zinc/41/72/00/554417200.db2.gz	UBBSQVQEFRIGQN-UHFFFAOYSA-N	-1	1	464.459	4.244	50	5		JIBAMM
COc1ccc(OCCC(=O)Nc2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)cc1	ZINC000009511929	555301082	/nfs/dbraw/zinc/30/10/82/555301082.db2.gz	FNGYWVPXHZFHQV-UHFFFAOYSA-N	-1	1	485.518	4.120	50	5		JIBAMM
CCOC(=O)C1=C(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)[N-]c2ccccc2N=C1C	ZINC000013129027	556350275	/nfs/dbraw/zinc/35/02/75/556350275.db2.gz	BMKYHZSFTYHILU-UHFFFAOYSA-N	-1	1	477.521	4.308	50	5		JIBAMM
O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1	ZINC000008691774	562954190	/nfs/dbraw/zinc/95/41/90/562954190.db2.gz	GGFOEEAMEYXTMC-UEXGIBASSA-N	-1	1	493.369	4.302	50	5		JIBAMM
CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2)cc1	ZINC000008900439	554792889	/nfs/dbraw/zinc/79/28/89/554792889.db2.gz	BXAOKWFHVKCVAE-UHFFFAOYSA-N	-1	1	459.455	4.186	50	5		JIBAMM
O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1	ZINC000008915386	554809186	/nfs/dbraw/zinc/80/91/86/554809186.db2.gz	GGFOEEAMEYXTMC-OPYAIIAOSA-N	-1	1	493.369	4.302	50	5		JIBAMM
COc1cc(-c2nnc([N-]C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc(OC)c1OC	ZINC000009274701	555047401	/nfs/dbraw/zinc/04/74/01/555047401.db2.gz	CIRAHUHZOCHVNF-UHFFFAOYSA-N	-1	1	456.436	4.138	50	5		JIBAMM
CCOc1cc(-c2nnc([N-]C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)cc(OCC)c1OCC	ZINC000009274853	555047885	/nfs/dbraw/zinc/04/78/85/555047885.db2.gz	MMXKVUJTLTYLRR-UHFFFAOYSA-N	-1	1	487.425	4.001	50	5		JIBAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000013942916	555654150	/nfs/dbraw/zinc/65/41/50/555654150.db2.gz	HQOMJSOOEYMNIH-GDNBJRDFSA-N	-1	1	466.518	4.090	50	5		JIBAMM
O=c1c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c-2c(O)n1-c1ccc(Br)cc1	ZINC000100949338	569777626	/nfs/dbraw/zinc/77/76/26/569777626.db2.gz	ZWNVFYNPUBFYSU-PZJWPPBQSA-N	-1	1	491.301	4.140	50	5		JIBAMM
CCCCn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1=O	ZINC000101494735	569799884	/nfs/dbraw/zinc/79/98/84/569799884.db2.gz	GBNVHYOIHDFOEC-LJQANCHMSA-N	-1	1	466.519	4.308	50	5		JIBAMM
CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1	ZINC000009129362	554927330	/nfs/dbraw/zinc/92/73/30/554927330.db2.gz	KRELDQODEZNBMH-FQEVSTJZSA-N	-1	1	495.553	4.321	50	5		JIBAMM
CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O	ZINC000009129362	554927332	/nfs/dbraw/zinc/92/73/32/554927332.db2.gz	KRELDQODEZNBMH-FQEVSTJZSA-N	-1	1	495.553	4.321	50	5		JIBAMM
CCOc1ccc(NC(=O)CSc2nnc([N-]C(=O)c3cc([N+](=O)[O-])ccc3Cl)s2)cc1	ZINC000009369141	555132728	/nfs/dbraw/zinc/13/27/28/555132728.db2.gz	POXHHHRSVAFNNE-UHFFFAOYSA-N	-1	1	493.954	4.482	50	5		JIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1[N+](=O)[O-]	ZINC000009662896	555370119	/nfs/dbraw/zinc/37/01/19/555370119.db2.gz	WRVDJAQVRWTSIW-UHFFFAOYSA-N	-1	1	494.529	4.083	50	5		JIBAMM
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000009714732	555444581	/nfs/dbraw/zinc/44/45/81/555444581.db2.gz	HGMVLESTHGYERQ-UHFFFAOYSA-N	-1	1	454.489	4.258	50	5		JIBAMM
Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc([O-])c3c(c2)oc2ccccc2c3=O)cc1	ZINC000013576901	555516154	/nfs/dbraw/zinc/51/61/54/555516154.db2.gz	YAWMXZBBBBOPBT-UHFFFAOYSA-N	-1	1	495.553	4.405	50	5		JIBAMM
O=C(Nc1ccccc1[N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	ZINC000104239172	569843862	/nfs/dbraw/zinc/84/38/62/569843862.db2.gz	JLRXOEQSBKMNHJ-UHFFFAOYSA-N	-1	1	468.338	4.315	50	5		JIBAMM
O=c1c2cnn(-c3ccc(S(=O)(=O)[N-]c4cccc(Cl)c4)cc3[N+](=O)[O-])c2[nH]c2ccccc12	ZINC000089866505	569720205	/nfs/dbraw/zinc/72/02/05/569720205.db2.gz	MMNRRBZSSHGVOH-UHFFFAOYSA-N	-1	1	495.904	4.229	50	5		JIBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(CCCC(C)C)C2=O)[C@H]1CCC	ZINC000102770672	569823490	/nfs/dbraw/zinc/82/34/90/569823490.db2.gz	BJPAWWLVUIONIF-PXDATVDWSA-N	-1	1	472.586	4.427	50	5		JIBAMM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)N1Cc1ccc(F)cc1	ZINC000230042250	570043916	/nfs/dbraw/zinc/04/39/16/570043916.db2.gz	WHZDZLZOGSMDAZ-GBXCKJPGSA-N	-1	1	466.469	4.144	50	5		JIBAMM
O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1	ZINC000003832692	194362164	/nfs/dbraw/zinc/36/21/64/194362164.db2.gz	BHUUTKNNDIPHKD-UHFFFAOYSA-N	-1	1	476.308	4.410	50	5		JIBAMM
CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCC)[n-]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000006016416	520543013	/nfs/dbraw/zinc/54/30/13/520543013.db2.gz	OHOXMLBINSZVSX-KRWDZBQOSA-N	-1	1	478.530	4.322	50	5		JIBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@@H]1CCC	ZINC000009088096	554889913	/nfs/dbraw/zinc/88/99/13/554889913.db2.gz	FXMQFUVZDQRIIR-NVQXNPDNSA-N	-1	1	478.549	4.191	50	5		JIBAMM
O=C(Nc1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1)c1ccc([N+](=O)[O-])o1	ZINC000009141600	554935049	/nfs/dbraw/zinc/93/50/49/554935049.db2.gz	QZVZHQJWNKZTSG-UHFFFAOYSA-N	-1	1	455.370	4.260	50	5		JIBAMM
CC1=C(C(=O)OC(C)C)[C@@H](c2cccnc2)c2c(=O)[n-]c(SCc3ccc([N+](=O)[O-])cc3)nc2N1	ZINC000009393877	555157259	/nfs/dbraw/zinc/15/72/59/555157259.db2.gz	MKJSCRVJILEMEI-LJQANCHMSA-N	-1	1	493.545	4.148	50	5		JIBAMM
CCc1cc2c(COC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc(=O)oc2cc1[O-]	ZINC000012547035	556023755	/nfs/dbraw/zinc/02/37/55/556023755.db2.gz	OFQHZQAWSDJLTF-UHFFFAOYSA-N	-1	1	452.463	4.317	50	5		JIBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1NC[C@H]1COc2ccccc2O1	ZINC000015981039	556099857	/nfs/dbraw/zinc/09/98/57/556099857.db2.gz	PDUXLZOXLSVAKU-INIZCTEOSA-N	-1	1	475.910	4.301	50	5		JIBAMM
COC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)[n-]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000100821764	569771402	/nfs/dbraw/zinc/77/14/02/569771402.db2.gz	VZDUPEOJCCBNJN-GOSISDBHSA-N	-1	1	482.493	4.114	50	5		JIBAMM
O=c1c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c-2c(O)n1-c1ccc(Br)cc1	ZINC000100949334	569777588	/nfs/dbraw/zinc/77/75/88/569777588.db2.gz	ZWNVFYNPUBFYSU-CTNGQTDRSA-N	-1	1	491.301	4.140	50	5		JIBAMM
O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1	ZINC000001464508	194124255	/nfs/dbraw/zinc/12/42/55/194124255.db2.gz	GGFOEEAMEYXTMC-DBXWQHBBSA-N	-1	1	493.369	4.098	50	5		JIBAMM
Cc1cccc([N-]S(=O)(=O)c2cc(NC(=O)CC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C)c1	ZINC000009631565	555460466	/nfs/dbraw/zinc/46/04/66/555460466.db2.gz	NPNAFKSSORSFIK-UHFFFAOYSA-N	-1	1	467.503	4.224	50	5		JIBAMM
O=c1c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c-2c(O)n1-c1ccc(Br)cc1	ZINC000100949330	569777586	/nfs/dbraw/zinc/77/75/86/569777586.db2.gz	ZWNVFYNPUBFYSU-TZIWHRDSSA-N	-1	1	491.301	4.140	50	5		JIBAMM
O=C1C2=C(c3ccc([N+](=O)[O-])cc3)NN(c3ccccc3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	ZINC000103612482	569836666	/nfs/dbraw/zinc/83/66/66/569836666.db2.gz	ZCOPCZXUIKICGA-FPOVZHCZSA-N	-1	1	480.402	4.396	50	5		JIBAMM
O=C(Nc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000003214198	194239994	/nfs/dbraw/zinc/23/99/94/194239994.db2.gz	JQPCJXXJQUBIBQ-UHFFFAOYSA-N	-1	1	453.251	4.068	50	5		JIBAMM
COc1cc([C@H]2CC(c3ccccc3F)=Nc3nc(C(F)(F)F)nn32)cc([N+](=O)[O-])c1[O-]	ZINC000003395390	194311996	/nfs/dbraw/zinc/31/19/96/194311996.db2.gz	GDMWREDJLGZUBR-CYBMUJFWSA-N	-1	1	451.336	4.114	50	5		JIBAMM
Cc1cc(C)n([C@H](C)C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2Cl)n1	ZINC000048341956	524555822	/nfs/dbraw/zinc/55/58/22/524555822.db2.gz	HEPAATTVOCCNKP-OAHLLOKOSA-N	-1	1	491.957	4.370	50	5		JIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)cc1[N+](=O)[O-]	ZINC000009378492	525608401	/nfs/dbraw/zinc/60/84/01/525608401.db2.gz	TUYXSOMCFATLNK-UHFFFAOYSA-N	-1	1	479.470	4.063	50	5		JIBAMM
O=C(Nc1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])s1	ZINC000009631542	555460519	/nfs/dbraw/zinc/46/05/19/555460519.db2.gz	ZKBINHYIUJRQDY-UHFFFAOYSA-N	-1	1	482.337	4.472	50	5		JIBAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C)c(S(=O)(=O)Nc2cccc(Cl)c2)c1	ZINC000012625686	195059697	/nfs/dbraw/zinc/05/96/97/195059697.db2.gz	AXVVUQQDASMHNP-UHFFFAOYSA-N	-1	1	495.966	4.467	50	5		JIBAMM
CC1=C(C(=O)OC(C)C)[C@H](c2cccnc2)c2c(=O)[n-]c(SCc3ccc([N+](=O)[O-])cc3)nc2N1	ZINC000009393875	555157290	/nfs/dbraw/zinc/15/72/90/555157290.db2.gz	MKJSCRVJILEMEI-IBGZPJMESA-N	-1	1	493.545	4.148	50	5		JIBAMM
Cc1c(C(=O)Nc2c(N)nc(SCc3ccc(Cl)cc3Cl)[n-]c2=O)cccc1[N+](=O)[O-]	ZINC000010243460	555659705	/nfs/dbraw/zinc/65/97/05/555659705.db2.gz	BKILHEFGSCSRLL-UHFFFAOYSA-N	-1	1	480.333	4.420	50	5		JIBAMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])cc2)cc1	ZINC000021112500	195277839	/nfs/dbraw/zinc/27/78/39/195277839.db2.gz	HFMUTDHZEMNCPC-AWNIVKPZSA-N	-1	1	457.464	4.039	50	5		JIBAMM
CN1c2ccccc2C(C)(C)[C@]12Cc1cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc1O2	ZINC000012523916	524035055	/nfs/dbraw/zinc/03/50/55/524035055.db2.gz	DSSMFUNWQFJRDM-XMMPIXPASA-N	-1	1	465.531	4.454	50	5		JIBAMM
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1	ZINC000015685913	527261356	/nfs/dbraw/zinc/26/13/56/527261356.db2.gz	VTJAZVWIBFEZNF-UHFFFAOYSA-N	-1	1	476.308	4.410	50	5		JIBAMM
O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1	ZINC000000754810	553777474	/nfs/dbraw/zinc/77/74/74/553777474.db2.gz	PGEFJIYXBRAWBC-UHFFFAOYSA-N	-1	1	476.308	4.410	50	5		JIBAMM
COc1ccc([C@@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1F	ZINC000009116141	554903359	/nfs/dbraw/zinc/90/33/59/554903359.db2.gz	NAQRYKMGQRPXFT-OAHLLOKOSA-N	-1	1	487.509	4.343	50	5		JIBAMM
O=C(CSc1nc2ccccc2n1CCc1ccccc1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000012539466	556012803	/nfs/dbraw/zinc/01/28/03/556012803.db2.gz	LMDILNRIFGCKGT-UHFFFAOYSA-N	-1	1	460.515	4.236	50	5		JIBAMM