smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@@H]32)C(=O)[N-]C1=S	ZINC000012416553	523723528	/nfs/dbraw/zinc/72/35/28/523723528.db2.gz	VZUFDUGWXXLLOB-WZONZLPQSA-N	-1	1	479.518	1.341	50	5		JDBAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-]	ZINC000009715625	555447879	/nfs/dbraw/zinc/44/78/79/555447879.db2.gz	ULKVRYPMOLTUAW-UHFFFAOYSA-N	-1	1	471.513	1.734	50	5		JDBAMM
CN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@H]32)C(=O)[N-]C1=S	ZINC000230051798	570044021	/nfs/dbraw/zinc/04/40/21/570044021.db2.gz	VZUFDUGWXXLLOB-FDDCHVKYSA-N	-1	1	479.518	1.341	50	5		JDBAMM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N(C)C3)C2=O)cc1OC	ZINC000009129960	554928791	/nfs/dbraw/zinc/92/87/91/554928791.db2.gz	LFQOCRJJODUTNH-QHCPKHFHSA-N	-1	1	468.466	1.912	50	5		JDBAMM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(C)C3)C2=O)cc1OC	ZINC000009129961	554928808	/nfs/dbraw/zinc/92/88/08/554928808.db2.gz	LFQOCRJJODUTNH-HSZRJFAPSA-N	-1	1	468.466	1.912	50	5		JDBAMM
O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	ZINC000015604460	555918125	/nfs/dbraw/zinc/91/81/25/555918125.db2.gz	CYSLZXIKKGYMJL-UHFFFAOYSA-N	-1	1	460.390	1.449	50	5		JDBAMM
O=C1NC(=O)C([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])Oc3ccc([N+](=O)[O-])cc3)O2)C=C1Cl	ZINC001501317975	1069485352	/nfs/dbraw/zinc/48/53/52/1069485352.db2.gz	IVKBEYYVZUKWFK-SCUASFONSA-N	-1	1	462.735	1.004	50	5		JDBAMM
O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	ZINC000012904283	195178879	/nfs/dbraw/zinc/17/88/79/195178879.db2.gz	OJKJBCHASHFCEF-UHFFFAOYSA-N	-1	1	461.283	1.737	50	5		JDBAMM
CN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@@H]32)C(=O)[N-]C1=S	ZINC000012416556	523727823	/nfs/dbraw/zinc/72/78/23/523727823.db2.gz	VZUFDUGWXXLLOB-JPYJTQIMSA-N	-1	1	479.518	1.341	50	5		JDBAMM
COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2C1	ZINC000009252955	555028142	/nfs/dbraw/zinc/02/81/42/555028142.db2.gz	DGLRVUMSDVUZHM-AUSIDOKSSA-N	-1	1	465.466	1.549	50	5		JDBAMM
C[NH+]1CCN(c2ccc(S(=O)(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2[N+](=O)[O-])CC1	ZINC000015799182	556007394	/nfs/dbraw/zinc/00/73/94/556007394.db2.gz	MWSJSUKXPHCRBB-UHFFFAOYSA-N	-1	1	464.456	1.544	50	5		JDBAMM
COC(CN1C[C@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(Cc1ccccc1)C2=O)OC	ZINC000009302877	555075900	/nfs/dbraw/zinc/07/59/00/555075900.db2.gz	FORRVQDFPMKVSL-HSZRJFAPSA-N	-1	1	468.466	1.841	50	5		JDBAMM
COc1ccc(C(=O)[N-]C(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1	ZINC000009493032	555274228	/nfs/dbraw/zinc/27/42/28/555274228.db2.gz	GSSDIJVNLFBNNV-UHFFFAOYSA-N	-1	1	497.507	1.103	50	5		JDBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-]	ZINC000008720284	569597929	/nfs/dbraw/zinc/59/79/29/569597929.db2.gz	XTTYWVGCJKDTDN-UHFFFAOYSA-N	-1	1	496.567	1.858	50	5		JDBAMM
CN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@H]32)C(=O)[N-]C1=S	ZINC000230051790	570044099	/nfs/dbraw/zinc/04/40/99/570044099.db2.gz	VZUFDUGWXXLLOB-MBSDFSHPSA-N	-1	1	479.518	1.341	50	5		JDBAMM
COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2C1	ZINC000009252959	555028166	/nfs/dbraw/zinc/02/81/66/555028166.db2.gz	DGLRVUMSDVUZHM-XXBNENTESA-N	-1	1	465.466	1.549	50	5		JDBAMM
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000010394274	555705085	/nfs/dbraw/zinc/70/50/85/555705085.db2.gz	PETXQKIKIHDTSL-UHFFFAOYSA-N	-1	1	456.503	1.105	50	5		JDBAMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1	ZINC000008685760	562952590	/nfs/dbraw/zinc/95/25/90/562952590.db2.gz	AYGXKMNTOBIWNV-UHFFFAOYSA-N	-1	1	479.467	1.805	50	5		JDBAMM
Nc1c2nc(-c3cc4c(cc3[N+](=O)[O-])OCO4)[n-]c(=O)c2nc(=O)n1-c1ccc(Cl)cc1	ZINC000100942699	569777056	/nfs/dbraw/zinc/77/70/56/569777056.db2.gz	CPBDLFOPMUHGII-UHFFFAOYSA-N	-1	1	454.786	1.839	50	5		JDBAMM
COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@@H]2C1	ZINC000016973897	556192941	/nfs/dbraw/zinc/19/29/41/556192941.db2.gz	DGLRVUMSDVUZHM-CVDCTZTESA-N	-1	1	465.466	1.549	50	5		JDBAMM
COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)[N-]C(=O)NC3=O)[C@@H]2C1	ZINC000017015692	556204216	/nfs/dbraw/zinc/20/42/16/556204216.db2.gz	UMWHGVICHIMKDE-SFHVURJKSA-N	-1	1	451.439	1.207	50	5		JDBAMM
O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	ZINC000014229441	526628622	/nfs/dbraw/zinc/62/86/22/526628622.db2.gz	YYBPUGCFTVPGDU-UHFFFAOYSA-N	-1	1	460.390	1.449	50	5		JDBAMM
COc1cc(CCNC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)c([N+](=O)[O-])cc1OC	ZINC000010340754	555693822	/nfs/dbraw/zinc/69/38/22/555693822.db2.gz	VVPHLONPGKJPSP-UHFFFAOYSA-N	-1	1	475.502	1.132	50	5		JDBAMM
CCOc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)[N-]C(=O)NC3=O)[C@@H]2C1	ZINC000017027439	556206937	/nfs/dbraw/zinc/20/69/37/556206937.db2.gz	OSRVJYXTQCGHJM-IBGZPJMESA-N	-1	1	465.466	1.597	50	5		JDBAMM
O=C1NC(=O)C([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])Oc3ccc([N+](=O)[O-])cc3)O2)C=C1Cl	ZINC001501317976	1069485307	/nfs/dbraw/zinc/48/53/07/1069485307.db2.gz	IVKBEYYVZUKWFK-YXCITZCRSA-N	-1	1	462.735	1.004	50	5		JDBAMM
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@@H]2C1	ZINC000009061135	554878997	/nfs/dbraw/zinc/87/89/97/554878997.db2.gz	GPHJLZIQSJPFLZ-KSFYIVLOSA-N	-1	1	473.486	1.661	50	5		JDBAMM
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@@H]2C1	ZINC000009061136	554879004	/nfs/dbraw/zinc/87/90/04/554879004.db2.gz	GPHJLZIQSJPFLZ-AOMKIAJQSA-N	-1	1	473.486	1.661	50	5		JDBAMM
COC(CN1C[C@@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(Cc1ccccc1)C2=O)OC	ZINC000009302874	555075940	/nfs/dbraw/zinc/07/59/40/555075940.db2.gz	FORRVQDFPMKVSL-QHCPKHFHSA-N	-1	1	468.466	1.841	50	5		JDBAMM
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@H]2C1	ZINC000013625794	555539265	/nfs/dbraw/zinc/53/92/65/555539265.db2.gz	GPHJLZIQSJPFLZ-ZHRRBRCNSA-N	-1	1	473.486	1.661	50	5		JDBAMM
Nc1cc(=O)[n-]c(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1	ZINC000010861756	555744230	/nfs/dbraw/zinc/74/42/30/555744230.db2.gz	YZKHNIWHBQMGJM-UHFFFAOYSA-N	-1	1	468.498	1.280	50	5		JDBAMM
O=C(Nc1n[n-]c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000100740204	569768287	/nfs/dbraw/zinc/76/82/87/569768287.db2.gz	GRPPMLKRWQDBOS-UHFFFAOYSA-N	-1	1	487.301	1.942	50	5		JDBAMM