smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C/C(=O)Nc2cccc(C(=O)[O-])c2)o1	ZINC000020151021	210319799	/nfs/dbraw/zinc/31/97/99/210319799.db2.gz	UILHMJJAFPSYJC-JXMROGBWSA-N	-1	0	392.367	4.513	40	5		GJBBRM
O=C([O-])c1ccccc1[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2c3ccccc3C[C@H]21	ZINC000006277037	570356096	/nfs/dbraw/zinc/35/60/96/570356096.db2.gz	IXMNKTUICILJED-BAGYTPMASA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])c1ccccc1[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2c3ccccc3C[C@H]21	ZINC000247379443	570946430	/nfs/dbraw/zinc/94/64/30/570946430.db2.gz	IXMNKTUICILJED-HJNYFJLDSA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@H](c1ccccc1[N+](=O)[O-])N2	ZINC000409337504	231191824	/nfs/dbraw/zinc/19/18/24/231191824.db2.gz	VUPOFQHXECKPIB-NYVOZVTQSA-N	-1	0	386.407	4.764	40	5		GJBBRM
COc1cc(-c2cc(C(=O)[O-])c3cc4ccccc4cc3n2)cc(OC)c1OC	ZINC000001722558	203916946	/nfs/dbraw/zinc/91/69/46/203916946.db2.gz	DGADEUZXQRZXPM-UHFFFAOYSA-N	-1	0	389.407	4.779	40	5		GJBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)[nH]1	ZINC000409333319	231191064	/nfs/dbraw/zinc/19/10/64/231191064.db2.gz	JKUOKQCEKZZTNR-DJWKRKHSSA-N	-1	0	394.170	4.533	40	5		GJBBRM
Cc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)n2cc(C(=O)[O-])c3ccccc32)o1	ZINC000226768615	211483432	/nfs/dbraw/zinc/48/34/32/211483432.db2.gz	CLZPXKLPFVCXQZ-UHFFFAOYSA-N	-1	0	390.351	4.505	40	5		GJBBRM
O=C1S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C(=O)N1CC1CCCCC1	ZINC000409132835	534822237	/nfs/dbraw/zinc/82/22/37/534822237.db2.gz	LWTQWKDYJLGABZ-VGOFMYFVSA-N	-1	0	396.852	4.570	40	5		GJBBRM
O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	ZINC000408996703	231143973	/nfs/dbraw/zinc/14/39/73/231143973.db2.gz	MQEBVWFJRVYQIH-HJNYFJLDSA-N	-1	0	386.407	4.764	40	5		GJBBRM
Cc1c(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)cccc1C(=O)[O-]	ZINC000020139603	210318977	/nfs/dbraw/zinc/31/89/77/210318977.db2.gz	DNIDXAISGLENER-UHFFFAOYSA-N	-1	0	390.804	4.722	40	5		GJBBRM
O=C(Nc1cc([N+](=O)[O-])ccc1[O-])Nc1cc(C(F)(F)F)ccc1Cl	ZINC000001752618	570421964	/nfs/dbraw/zinc/42/19/64/570421964.db2.gz	XMWWHGPMXTWRRI-UHFFFAOYSA-N	-1	0	375.690	4.617	40	5		GJBBRM
O=C([O-])c1cc(/C=C/c2ccccc2)c([N+](=O)[O-])cc1NC(=O)c1ccccc1	ZINC000003844610	204019695	/nfs/dbraw/zinc/01/96/95/204019695.db2.gz	ACPPMSIYMNLOFM-VAWYXSNFSA-N	-1	0	388.379	4.716	40	5		GJBBRM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2c(c1)oc1ccccc12	ZINC000224154168	570424994	/nfs/dbraw/zinc/42/49/94/570424994.db2.gz	BQEUKEFHXXYRNW-UHFFFAOYSA-N	-1	0	382.397	4.603	40	5		GJBBRM
O=C([O-])c1ccc(OC(=O)N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1	ZINC000002169508	209348155	/nfs/dbraw/zinc/34/81/55/209348155.db2.gz	RLNYDAFUTZRAIW-UHFFFAOYSA-N	-1	0	378.340	4.630	40	5	in-vitro	GJBBRM
O=C([O-])c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)cc1Cl	ZINC000020141120	210318478	/nfs/dbraw/zinc/31/84/78/210318478.db2.gz	AELJAYLABYXFTE-UHFFFAOYSA-N	-1	0	389.578	4.506	40	5		GJBBRM
O=C([O-])c1ccccc1[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2c3ccccc3C[C@@H]21	ZINC000006277043	570356116	/nfs/dbraw/zinc/35/61/16/570356116.db2.gz	IXMNKTUICILJED-KSEOMHKRSA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2	ZINC000408996705	231143998	/nfs/dbraw/zinc/14/39/98/231143998.db2.gz	MQEBVWFJRVYQIH-ILWGZMRPSA-N	-1	0	386.407	4.764	40	5		GJBBRM
COc1cc(OC)c(-c2cc(C(=O)[O-])c3cc4ccccc4cc3n2)c(OC)c1	ZINC000001766689	203918948	/nfs/dbraw/zinc/91/89/48/203918948.db2.gz	BWQLUMZHVLMMTN-UHFFFAOYSA-N	-1	0	389.407	4.779	40	5		GJBBRM
O=c1[nH]c(C=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)nc([O-])c1[N+](=O)[O-]	ZINC000409330310	231190805	/nfs/dbraw/zinc/19/08/05/231190805.db2.gz	KYZPZOLNKMZCPZ-UTCJRWHESA-N	-1	0	394.170	4.533	40	5		GJBBRM
Cc1cc(C(=O)[O-])ccc1NC(=O)c1sc2c(cccc2[N+](=O)[O-])c1Cl	ZINC000020139609	210318319	/nfs/dbraw/zinc/31/83/19/210318319.db2.gz	DLDDMPPCFYPTST-UHFFFAOYSA-N	-1	0	390.804	4.722	40	5		GJBBRM
O=C([O-])c1ccccc1[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2c3ccccc3C[C@@H]21	ZINC000006277041	570356192	/nfs/dbraw/zinc/35/61/92/570356192.db2.gz	IXMNKTUICILJED-ILWGZMRPSA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])c1ccccc1[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2c3ccccc3C[C@H]21	ZINC000247379437	570946540	/nfs/dbraw/zinc/94/65/40/570946540.db2.gz	IXMNKTUICILJED-FCEUIQTBSA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	ZINC000408988570	231143102	/nfs/dbraw/zinc/14/31/02/231143102.db2.gz	DUBOEDPEOVQUBO-HJNYFJLDSA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])/C=C/c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1	ZINC000002555759	209369433	/nfs/dbraw/zinc/36/94/33/209369433.db2.gz	ZGKNZSRLLAQTFL-KRXBUXKQSA-N	-1	0	380.219	4.606	40	5		GJBBRM
O=C([O-])c1ccccc1[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2c3ccccc3C[C@H]21	ZINC000006277039	570356062	/nfs/dbraw/zinc/35/60/62/570356062.db2.gz	IXMNKTUICILJED-CEMLEFRQSA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=[N+]([O-])c1cc([N-]C(=S)SCc2ccc3c(c2)OCO3)ccc1Cl	ZINC000006513388	570462893	/nfs/dbraw/zinc/46/28/93/570462893.db2.gz	LYDKRIWRFSTARN-UHFFFAOYSA-N	-1	0	382.850	4.607	40	5		GJBBRM
Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cccc(C(=O)[O-])c3)o2)c([N+](=O)[O-])c1	ZINC000020150994	207180997	/nfs/dbraw/zinc/18/09/97/207180997.db2.gz	LMWYQQPILBELHB-JXMROGBWSA-N	-1	0	392.367	4.513	40	5		GJBBRM
Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(C(=O)[O-])cc3)o2)c([N+](=O)[O-])c1	ZINC000020151002	207181056	/nfs/dbraw/zinc/18/10/56/207181056.db2.gz	BJMZMVRUXLOTBW-DHZHZOJOSA-N	-1	0	392.367	4.513	40	5		GJBBRM
Cc1c(C(=O)[O-])c2ccccc2n1C(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000226766958	208475705	/nfs/dbraw/zinc/47/57/05/208475705.db2.gz	MHVLGQRHCAOUGT-UHFFFAOYSA-N	-1	0	390.351	4.505	40	5		GJBBRM
O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2	ZINC000408988571	231143086	/nfs/dbraw/zinc/14/30/86/231143086.db2.gz	DUBOEDPEOVQUBO-ILWGZMRPSA-N	-1	0	386.407	4.764	40	5		GJBBRM
Cc1c(-c2ccc(C(=O)n3cc(C(=O)[O-])c4ccccc43)o2)cccc1[N+](=O)[O-]	ZINC000226768365	222707208	/nfs/dbraw/zinc/70/72/08/222707208.db2.gz	JMSBGAVINPYTEO-UHFFFAOYSA-N	-1	0	390.351	4.505	40	5		GJBBRM
O=C([O-])/C=C\c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1	ZINC000012370929	221186222	/nfs/dbraw/zinc/18/62/22/221186222.db2.gz	ZGKNZSRLLAQTFL-WAPJZHGLSA-N	-1	0	380.219	4.606	40	5		GJBBRM
O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	ZINC000408996701	231143463	/nfs/dbraw/zinc/14/34/63/231143463.db2.gz	MQEBVWFJRVYQIH-BVSLBCMMSA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(Cl)cc1Cl	ZINC000020141042	207180277	/nfs/dbraw/zinc/18/02/77/207180277.db2.gz	QIVOJKVYQZIMIS-UHFFFAOYSA-N	-1	0	389.578	4.506	40	5		GJBBRM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)c1	ZINC000006270476	570352284	/nfs/dbraw/zinc/35/22/84/570352284.db2.gz	JCDCHCDUELEOBO-UHFFFAOYSA-N	-1	0	386.454	4.547	40	5		GJBBRM
Cc1ccc(NN=c2nc(N(C)c3ccccc3)c([N+](=O)[O-])c(C)[n-]2)cc1C	ZINC000005337669	570555635	/nfs/dbraw/zinc/55/56/35/570555635.db2.gz	VKRFGVJTCHSJQK-UHFFFAOYSA-N	-1	0	378.436	4.517	40	5		GJBBRM
O=C([O-])c1cccc2c1N[C@@H](c1ccccc1[N+](=O)[O-])[C@@H]1Cc3ccccc3[C@@H]21	ZINC000169702373	570622483	/nfs/dbraw/zinc/62/24/83/570622483.db2.gz	NSBACPAXNQNGKI-GIVPXCGWSA-N	-1	0	386.407	4.764	40	5		GJBBRM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	ZINC000001739282	206389875	/nfs/dbraw/zinc/38/98/75/206389875.db2.gz	AUOZWNLTMHLRTG-UHFFFAOYSA-N	-1	0	395.651	4.664	40	5		GJBBRM
O=C([O-])c1ccccc1Sc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]	ZINC000006927288	570706570	/nfs/dbraw/zinc/70/65/70/570706570.db2.gz	GLZXCKHSDFEYPU-UHFFFAOYSA-N	-1	0	379.393	4.675	40	5		GJBBRM
O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2	ZINC000409337503	231191806	/nfs/dbraw/zinc/19/18/06/231191806.db2.gz	VUPOFQHXECKPIB-COPCDDAFSA-N	-1	0	386.407	4.764	40	5		GJBBRM
COc1cc([N+](=O)[O-])cc2sc([N-]c3nc4cc(Cl)ccc4o3)nc21	ZINC000057352690	212131716	/nfs/dbraw/zinc/13/17/16/212131716.db2.gz	IAYIYEXTFYUAGB-UHFFFAOYSA-N	-1	0	376.781	4.751	40	5		GJBBRM
O=C([O-])c1cccc2c1N[C@@H](c1ccccc1[N+](=O)[O-])[C@H]1Cc3ccccc3[C@@H]21	ZINC000101397432	208392952	/nfs/dbraw/zinc/39/29/52/208392952.db2.gz	NSBACPAXNQNGKI-JBACZVJFSA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2	ZINC000408996699	231143589	/nfs/dbraw/zinc/14/35/89/231143589.db2.gz	MQEBVWFJRVYQIH-BAGYTPMASA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])c1ccccc1[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2c3ccccc3C[C@@H]21	ZINC000014186263	221301976	/nfs/dbraw/zinc/30/19/76/221301976.db2.gz	IXMNKTUICILJED-BVSLBCMMSA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	ZINC000408988568	231143141	/nfs/dbraw/zinc/14/31/41/231143141.db2.gz	DUBOEDPEOVQUBO-BVSLBCMMSA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])c1ccccc1[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2c3ccccc3C[C@@H]21	ZINC000014186261	207014091	/nfs/dbraw/zinc/01/40/91/207014091.db2.gz	IXMNKTUICILJED-NNWRFLSQSA-N	-1	0	386.407	4.764	40	5		GJBBRM
O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2	ZINC000408988566	231142971	/nfs/dbraw/zinc/14/29/71/231142971.db2.gz	DUBOEDPEOVQUBO-BAGYTPMASA-N	-1	0	386.407	4.764	40	5		GJBBRM