smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1	ZINC000002933652	194173916	/nfs/dbraw/zinc/17/39/16/194173916.db2.gz	MTLKBHPNTJIENN-UHFFFAOYSA-N	-2	0	451.412	2.716	50	0		JFAARL
O=C([O-])c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2)cc(C(=O)[O-])c1	ZINC000003142987	194231508	/nfs/dbraw/zinc/23/15/08/194231508.db2.gz	PKSVVIHEWLNKEP-UHFFFAOYSA-N	-4	0	492.396	2.984	50	0		JFAARL
COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@H]1CCCO1	ZINC000012507859	523400339	/nfs/dbraw/zinc/40/03/39/523400339.db2.gz	DWJKGVYFDMOXCL-PXUDHTSWSA-N	-2	0	460.508	2.503	50	0		JFAARL
Cc1nnc(SCc2oc(-c3ccccc3)nc2CSc2nc(=O)c(C)n[n-]2)c(=O)[n-]1	ZINC000009833539	555536278	/nfs/dbraw/zinc/53/62/78/555536278.db2.gz	GEFXZMIYZCDSAU-UHFFFAOYSA-N	-2	0	455.525	2.912	50	0		JFAARL
COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)([O-])[O-])c2)c(OC)c1	ZINC000028965775	556344883	/nfs/dbraw/zinc/34/48/83/556344883.db2.gz	LXENKEWVEVKKGV-BQYQJAHWSA-N	-2	0	474.424	2.778	50	0	investigational	JFAARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)cc2C(=O)[O-])c1	ZINC000033006983	569615023	/nfs/dbraw/zinc/61/50/23/569615023.db2.gz	DYKMNYVANOHYPS-UHFFFAOYSA-N	-2	0	498.561	2.924	50	0		JFAARL
Cc1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)cc1	ZINC000096602256	569742539	/nfs/dbraw/zinc/74/25/39/569742539.db2.gz	WTECQNCKCTVNIR-UHFFFAOYSA-N	-2	0	470.576	2.691	50	0		JFAARL
CCOC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3OC)c(O)c12	ZINC000100563799	569764738	/nfs/dbraw/zinc/76/47/38/569764738.db2.gz	HXAGEFPXZWAYMF-AEFFLSMTSA-N	-2	0	472.295	2.755	50	0		JFAARL
CCOC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3OC)c(O)c12	ZINC000100563802	569764785	/nfs/dbraw/zinc/76/47/85/569764785.db2.gz	HXAGEFPXZWAYMF-WMZOPIPTSA-N	-2	0	472.295	2.755	50	0		JFAARL
O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(Cc4cccs4)CC3)c2c1	ZINC000036366311	569772946	/nfs/dbraw/zinc/77/29/46/569772946.db2.gz	RPIONJZUXYTPDV-BDNZGDGKSA-N	-2	0	468.535	2.752	50	0		JFAARL
CCOc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1	ZINC000170612416	569872810	/nfs/dbraw/zinc/87/28/10/569872810.db2.gz	ALOZMPPPXPSFJF-FQEVSTJZSA-N	-2	0	459.524	2.999	50	0		JFAARL
O=C([O-])c1ccc2c(c1)C(=O)N(CCCCCCN1C(=O)c3ccc(C(=O)[O-])cc3C1=O)C2=O	ZINC000002049092	554009841	/nfs/dbraw/zinc/00/98/41/554009841.db2.gz	KHJOWOCSERMQKF-UHFFFAOYSA-N	-2	0	464.430	2.536	50	0		JFAARL
CCc1sc(C(=O)N2CCN(S(=O)(=O)c3sc(C(=O)[O-])c(C)c3C(=O)[O-])CC2)cc1C	ZINC000009550303	555348818	/nfs/dbraw/zinc/34/88/18/555348818.db2.gz	ZEUJQSYIJNEJAW-UHFFFAOYSA-N	-2	0	486.593	2.532	50	0		JFAARL
O=c1[nH]c(=S)[nH]c([O-])c1C(c1cccc(Br)c1)c1c([O-])[nH]c(=S)[nH]c1=O	ZINC000003832965	194362303	/nfs/dbraw/zinc/36/23/03/194362303.db2.gz	GBFRSSKQGXRRSY-UHFFFAOYSA-N	-2	0	455.315	2.945	50	0		JFAARL
CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2C(=O)[O-])C1	ZINC000033253387	521303744	/nfs/dbraw/zinc/30/37/44/521303744.db2.gz	VHYQLQYDVQZWNH-HNNXBMFYSA-N	-2	0	492.550	2.982	50	0		JFAARL
O=C([O-])c1ccc2c(c1)C(=O)N(CCCCCCCN1C(=O)c3ccc(C(=O)[O-])cc3C1=O)C2=O	ZINC000002028923	554009422	/nfs/dbraw/zinc/00/94/22/554009422.db2.gz	KZPSPDOOUWPINU-UHFFFAOYSA-N	-2	0	478.457	2.926	50	0		JFAARL
CCO[P@@](=O)([O-])c1ccc(OCCOCCOc2ccc([P@](=O)([O-])OCC)cc2)cc1	ZINC000013810548	555625866	/nfs/dbraw/zinc/62/58/66/555625866.db2.gz	FGYVPIDIZVJNGS-UHFFFAOYSA-N	-2	0	474.383	2.855	50	0		JFAARL
Cc1cccc(NS(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3cc(C(=O)[O-])n(C)c3)c2)c1	ZINC000023055711	556003542	/nfs/dbraw/zinc/00/35/42/556003542.db2.gz	KRCJJOCSAMTHRW-UHFFFAOYSA-N	-2	0	463.537	2.942	50	0		JFAARL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccncc3)CC2)c2cc(Br)ccc21	ZINC000036367260	569773104	/nfs/dbraw/zinc/77/31/04/569773104.db2.gz	DHGXFZFUUUKBOB-OAQYLSRUSA-N	-2	0	487.354	2.827	50	0		JFAARL
C/C(=C(\CCOP(=O)([O-])[O-])SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N	ZINC000002015559	194156239	/nfs/dbraw/zinc/15/62/39/194156239.db2.gz	BTNNPSLJPBRMLZ-LGMDPLHJSA-N	-2	0	466.456	2.630	50	0	world	JFAARL
CCOC(=O)C1CCN(c2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2C(=O)[O-])CC1	ZINC000033253514	520584919	/nfs/dbraw/zinc/58/49/19/520584919.db2.gz	LQJTULFAMJBPGQ-UHFFFAOYSA-N	-2	0	492.550	2.982	50	0		JFAARL
COc1ccc(F)cc1S(=O)(=O)[N-]c1cccc([N-]S(=O)(=O)c2cc(F)ccc2OC)n1	ZINC000006142847	524325722	/nfs/dbraw/zinc/32/57/22/524325722.db2.gz	KCLOVWRNQAHUDD-UHFFFAOYSA-N	-2	0	485.490	2.979	50	0		JFAARL
CCOC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3OC)c(O)c12	ZINC000100563796	569764744	/nfs/dbraw/zinc/76/47/44/569764744.db2.gz	HXAGEFPXZWAYMF-SJLPKXTDSA-N	-2	0	472.295	2.755	50	0		JFAARL
COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@@H]1CCCO1	ZINC000012507858	523399691	/nfs/dbraw/zinc/39/96/91/523399691.db2.gz	DWJKGVYFDMOXCL-SOGBHIHOSA-N	-2	0	460.508	2.503	50	0		JFAARL
O=C([O-])C[C@H](C(=O)[O-])c1ccc(OCCCOc2ccc([C@H](CC(=O)[O-])C(=O)[O-])cc2)cc1	ZINC000013510466	527632433	/nfs/dbraw/zinc/63/24/33/527632433.db2.gz	YPJWABQCTZDBKX-OALUTQOASA-N	-4	0	460.435	2.820	50	0		JFAARL
O=C([O-])c1ccc(CN2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1	ZINC000002502359	554230012	/nfs/dbraw/zinc/23/00/12/554230012.db2.gz	BVSXJNNHPYPYSJ-UHFFFAOYSA-N	-2	0	465.439	2.712	50	0		JFAARL
O=C([O-])c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1C(=O)[O-]	ZINC000008441587	554591507	/nfs/dbraw/zinc/59/15/07/554591507.db2.gz	UGNPRVHUKIMHQR-UHFFFAOYSA-N	-4	0	494.364	2.918	50	0		JFAARL
COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1	ZINC000009491593	555269343	/nfs/dbraw/zinc/26/93/43/555269343.db2.gz	BOURHYSBRHGIKI-UHFFFAOYSA-N	-2	0	492.531	2.774	50	0		JFAARL
Cc1c(C(=O)[O-])sc2nc(CN3CCOCC3)nc([N-]S(=O)(=O)c3ccc(C)cc3)c12	ZINC000009698214	555425494	/nfs/dbraw/zinc/42/54/94/555425494.db2.gz	DIUXVRXCFSIJIV-UHFFFAOYSA-N	-2	0	462.553	2.639	50	0		JFAARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)c1	ZINC000013949657	555658963	/nfs/dbraw/zinc/65/89/63/555658963.db2.gz	XLSUOERYJVSGFF-UHFFFAOYSA-N	-2	0	453.498	2.602	50	0		JFAARL
O=C([O-])c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])c2)c1	ZINC000035198419	569678060	/nfs/dbraw/zinc/67/80/60/569678060.db2.gz	HXSRDGFHBVLOBK-UHFFFAOYSA-N	-2	0	476.488	2.685	50	0		JFAARL
Cc1noc(C)c1CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000036357446	569771961	/nfs/dbraw/zinc/77/19/61/569771961.db2.gz	HLYMQAGJAVWLON-QHCPKHFHSA-N	-2	0	483.525	2.520	50	0		JFAARL
O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C(=O)[O-])C3=O)cc1	ZINC000002934405	194173948	/nfs/dbraw/zinc/17/39/48/194173948.db2.gz	CERBIBVIMCNBCJ-UHFFFAOYSA-N	-2	0	451.412	2.716	50	0		JFAARL
O=C([O-])/C=C/C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)/C=C/C(=O)[O-])cc3)nc2)cc1	ZINC000003143982	194231632	/nfs/dbraw/zinc/23/16/32/194231632.db2.gz	ZUVSEAHXQPFQJX-WGDLNXRISA-N	-2	0	458.430	2.969	50	0		JFAARL
CCOC(=O)[C@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(OC)ccc2OC)C1	ZINC000033253861	521303570	/nfs/dbraw/zinc/30/35/70/521303570.db2.gz	RLBCDHQDSHCAFE-INIZCTEOSA-N	-2	0	492.550	2.982	50	0		JFAARL
Cn1c([O-])c(Cc2c(Br)cc(Br)c([O-])c2Br)c(=O)n(C)c1=O	ZINC000008385756	554568927	/nfs/dbraw/zinc/56/89/27/554568927.db2.gz	DSGYABSILFLJCV-UHFFFAOYSA-N	-2	0	498.953	2.889	50	0		JFAARL
O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccc(-c4ccccc4)cc3C(=O)[O-])cc21	ZINC000032926289	556543279	/nfs/dbraw/zinc/54/32/79/556543279.db2.gz	BZPCMNAZEOFZGM-UHFFFAOYSA-N	-2	0	482.470	2.663	50	0		JFAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)NCc1ccc2c(c1)OCO2	ZINC000034878663	563117253	/nfs/dbraw/zinc/11/72/53/563117253.db2.gz	KCZDJLYEGNUBOF-UHFFFAOYSA-N	-2	0	484.486	2.853	50	0		JFAARL
COc1cc(OC)c([N-]S(=O)(=O)c2cc(OC)c(OC)cc2Br)c(C(=O)[O-])c1	ZINC000062613587	569613129	/nfs/dbraw/zinc/61/31/29/569613129.db2.gz	XCMZFVHCQHDAEU-UHFFFAOYSA-N	-2	0	476.301	2.983	50	0		JFAARL
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3c(C)noc3C)CC1)cn2CCC(=O)[O-]	ZINC000036352601	569771316	/nfs/dbraw/zinc/77/13/16/569771316.db2.gz	OAOKDKZXTBLBNI-QHCPKHFHSA-N	-2	0	470.526	2.673	50	0		JFAARL
O=C([O-])C[C@@H](C(=O)[O-])c1ccc(OCCCOc2ccc([C@H](CC(=O)[O-])C(=O)[O-])cc2)cc1	ZINC000008935150	527624623	/nfs/dbraw/zinc/62/46/23/527624623.db2.gz	YPJWABQCTZDBKX-KDURUIRLSA-N	-4	0	460.435	2.820	50	0		JFAARL
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1S(=O)(=O)Nc1cccc(C(=O)[O-])c1	ZINC000002864928	554390952	/nfs/dbraw/zinc/39/09/52/554390952.db2.gz	IWZSMNICEXFXSC-UHFFFAOYSA-N	-2	0	490.515	2.993	50	0		JFAARL
CCOc1cc(N2CCOCC2)c(OCC)cc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000009632741	555464273	/nfs/dbraw/zinc/46/42/73/555464273.db2.gz	SZFXRKQQTVLLDW-UHFFFAOYSA-N	-2	0	450.513	2.820	50	0		JFAARL
COC(=O)c1sccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000022021283	555862832	/nfs/dbraw/zinc/86/28/32/555862832.db2.gz	RSSHSAMNIDBEIS-UHFFFAOYSA-N	-2	0	482.565	2.543	50	0		JFAARL
CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])CC1	ZINC000032961623	556578413	/nfs/dbraw/zinc/57/84/13/556578413.db2.gz	PRPMKWCLFSTORC-UHFFFAOYSA-N	-2	0	469.466	2.742	50	0		JFAARL
CCOc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1	ZINC000170612417	569872799	/nfs/dbraw/zinc/87/27/99/569872799.db2.gz	ALOZMPPPXPSFJF-HXUWFJFHSA-N	-2	0	459.524	2.999	50	0		JFAARL
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2CCC(C(=O)[O-])CC2)cc1	ZINC000003311598	194276988	/nfs/dbraw/zinc/27/69/88/194276988.db2.gz	BYDAJMNAALCPGZ-UHFFFAOYSA-N	-2	0	469.523	2.690	50	0		JFAARL
CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2C(=O)[O-])C1	ZINC000033253386	521119797	/nfs/dbraw/zinc/11/97/97/521119797.db2.gz	VHYQLQYDVQZWNH-OAHLLOKOSA-N	-2	0	492.550	2.982	50	0		JFAARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)c1	ZINC000033253025	524878004	/nfs/dbraw/zinc/87/80/04/524878004.db2.gz	LGOUNFMZWQKKKX-UHFFFAOYSA-N	-2	0	498.561	2.924	50	0		JFAARL
O=C([O-])c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2)cc(C(=O)[O-])c1	ZINC000002303084	554140480	/nfs/dbraw/zinc/14/04/80/554140480.db2.gz	RDMSPALJZAUPDH-UHFFFAOYSA-N	-4	0	492.396	2.984	50	0		JFAARL
CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c1	ZINC000009715155	555446863	/nfs/dbraw/zinc/44/68/63/555446863.db2.gz	PUXRLTYZGSUREO-UHFFFAOYSA-N	-2	0	476.960	2.878	50	0		JFAARL
Cc1oc(C)c(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000010041771	555606216	/nfs/dbraw/zinc/60/62/16/555606216.db2.gz	BSFAJVATOJUORE-WOJBJXKFSA-N	-2	0	478.501	2.748	50	0	biogenic,in-vitro	JFAARL
CCOc1ccc(S(=O)(=O)N(CC)CC)cc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000008720277	569597886	/nfs/dbraw/zinc/59/78/86/569597886.db2.gz	XMTRQJLTORIQSP-UHFFFAOYSA-N	-2	0	484.596	2.934	50	0		JFAARL
CCOC(=O)[C@@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OCC)cc2)C1	ZINC000064843693	569638067	/nfs/dbraw/zinc/63/80/67/569638067.db2.gz	CIBADSSKOYPCDR-OAHLLOKOSA-N	-2	0	477.539	2.759	50	0		JFAARL
CCOC(=O)C1CCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OCC)cc2)CC1	ZINC000064843770	569638075	/nfs/dbraw/zinc/63/80/75/569638075.db2.gz	INCADOTVEKRUAX-UHFFFAOYSA-N	-2	0	477.539	2.759	50	0		JFAARL
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccccc3OCC(=O)[O-])c2)cc1	ZINC000254406312	570105681	/nfs/dbraw/zinc/10/56/81/570105681.db2.gz	VKFSIHUCMDAPCC-UHFFFAOYSA-N	-2	0	483.502	2.723	50	0		JFAARL
O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(=O)[O-])c2)C3=O)cc1	ZINC000003146424	194232015	/nfs/dbraw/zinc/23/20/15/194232015.db2.gz	XAOYKSCHIGHADV-UHFFFAOYSA-N	-2	0	451.412	2.716	50	0		JFAARL
CCO[P@@](=O)([O-])c1ccccc1OCCOCCOc1ccccc1[P@](=O)([O-])OCC	ZINC000003957017	194367329	/nfs/dbraw/zinc/36/73/29/194367329.db2.gz	BXUJIUBYNXVNPW-UHFFFAOYSA-N	-2	0	474.383	2.855	50	0		JFAARL
O=C([O-])c1cc(N2CCN(c3ncccn3)CC2)nc2ccc([N-]S(=O)(=O)c3cccs3)cc21	ZINC000021534169	195310630	/nfs/dbraw/zinc/31/06/30/195310630.db2.gz	VGTBYKHZCKFGKT-UHFFFAOYSA-N	-2	0	496.574	2.912	50	0		JFAARL
CCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(OC)ccc2OC)C1	ZINC000033253860	521119921	/nfs/dbraw/zinc/11/99/21/521119921.db2.gz	RLBCDHQDSHCAFE-MRXNPFEDSA-N	-2	0	492.550	2.982	50	0		JFAARL
O=C([O-])c1ccc(C(=O)[O-])c(C(=O)Nc2ccc(NC(=O)c3cc(C(=O)[O-])ccc3C(=O)[O-])cc2)c1	ZINC000002066182	526364611	/nfs/dbraw/zinc/36/46/11/526364611.db2.gz	KESSJJDEKYBXND-UHFFFAOYSA-N	-4	0	492.396	2.984	50	0		JFAARL
CCO[P@](=O)([O-])c1cccc(OCCOCCOc2cccc([P@@](=O)([O-])OCC)c2)c1	ZINC000013140022	555337191	/nfs/dbraw/zinc/33/71/91/555337191.db2.gz	SMMUDWKWGLNPIP-UHFFFAOYSA-N	-2	0	474.383	2.855	50	0		JFAARL
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])C1	ZINC000035397312	569687959	/nfs/dbraw/zinc/68/79/59/569687959.db2.gz	JKWKWBCVGPGSIT-LBPRGKRZSA-N	-2	0	469.466	2.638	50	0		JFAARL
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])CC1	ZINC000035397412	569688115	/nfs/dbraw/zinc/68/81/15/569688115.db2.gz	YQCPWEYJKHIOAC-UHFFFAOYSA-N	-2	0	469.466	2.638	50	0		JFAARL
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3c(C)noc3C)CC1)cn2CCC(=O)[O-]	ZINC000036352603	569771331	/nfs/dbraw/zinc/77/13/31/569771331.db2.gz	OAOKDKZXTBLBNI-HSZRJFAPSA-N	-2	0	470.526	2.673	50	0		JFAARL
COC(=O)C[C@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(O)cc(C)n(CC(=O)[O-])c1=O	ZINC000217795100	569881607	/nfs/dbraw/zinc/88/16/07/569881607.db2.gz	VVUATLYCGRZVBN-OAHLLOKOSA-N	-2	0	455.419	2.600	50	0	biogenic	JFAARL
Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)NC[C@H]1CC[C@H](C(=O)NCCCC(=O)[O-])CC1	ZINC000245329470	570066375	/nfs/dbraw/zinc/06/63/75/570066375.db2.gz	ZHYDXJXXUKRVDA-SHTZXODSSA-N	-2	0	492.956	2.907	50	0		JFAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000003135951	194230578	/nfs/dbraw/zinc/23/05/78/194230578.db2.gz	UFJHTNLZWFTRFR-UHFFFAOYSA-N	-2	0	452.539	2.763	50	0		JFAARL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1OC	ZINC000001146885	521946780	/nfs/dbraw/zinc/94/67/80/521946780.db2.gz	BEXQFVWHWXZZTN-QPEQYQDCSA-N	-2	0	475.251	2.831	50	0		JFAARL
CSc1nc([O-])c(C(c2ccc(Cl)cc2)c2c([O-])nc(SC)n(C)c2=O)c(=O)n1C	ZINC000016225575	526214823	/nfs/dbraw/zinc/21/48/23/526214823.db2.gz	ULFYTBXZVXTGDJ-UHFFFAOYSA-N	-2	0	466.972	2.563	50	0		JFAARL
O=C([O-])c1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1C(=O)[O-]	ZINC000016671284	526364554	/nfs/dbraw/zinc/36/45/54/526364554.db2.gz	RDMFRGFGBLHNDJ-UHFFFAOYSA-N	-4	0	494.364	2.918	50	0		JFAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)c1)C2=O	ZINC000000754768	553777413	/nfs/dbraw/zinc/77/74/13/553777413.db2.gz	GKGPBQHBNYGWJD-UHFFFAOYSA-N	-2	0	456.366	2.684	50	0		JFAARL
COc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]c(=S)n(CCCN3CCOCC3)c(=O)c2c1	ZINC000002637098	554257647	/nfs/dbraw/zinc/25/76/47/554257647.db2.gz	YKWILKDOKGMYNJ-UHFFFAOYSA-N	-2	0	490.607	2.591	50	0		JFAARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)c1	ZINC000032961882	556579408	/nfs/dbraw/zinc/57/94/08/556579408.db2.gz	WFFWCMMTHNKEDG-UHFFFAOYSA-N	-2	0	498.561	2.924	50	0		JFAARL
CCOC(=O)[C@@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)c(C)c2)C1	ZINC000064843653	569638069	/nfs/dbraw/zinc/63/80/69/569638069.db2.gz	XOQDUJKSOYJVHW-MRXNPFEDSA-N	-2	0	461.540	2.977	50	0		JFAARL
Cc1noc(C)c1CN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000036357954	569772146	/nfs/dbraw/zinc/77/21/46/569772146.db2.gz	LTABFDDCINVQES-QHCPKHFHSA-N	-2	0	483.525	2.520	50	0		JFAARL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000003134053	194230142	/nfs/dbraw/zinc/23/01/42/194230142.db2.gz	MLSKRIBBXHNCJR-FGZHOGPDSA-N	-2	0	460.486	2.538	50	0		JFAARL
Cc1oc(C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000010041769	555606174	/nfs/dbraw/zinc/60/61/74/555606174.db2.gz	BSFAJVATOJUORE-BGYRXZFFSA-N	-2	0	478.501	2.748	50	0	biogenic,in-vitro	JFAARL
Cc1oc(C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000010041768	555606194	/nfs/dbraw/zinc/60/61/94/555606194.db2.gz	BSFAJVATOJUORE-PMACEKPBSA-N	-2	0	478.501	2.748	50	0	biogenic,in-vitro	JFAARL
O=C([O-])c1ccc2c(c1)C(=O)N(Cc1cccc(CN3C(=O)c4ccc(C(=O)[O-])cc4C3=O)c1)C2=O	ZINC000010060532	555613828	/nfs/dbraw/zinc/61/38/28/555613828.db2.gz	RUDICYKKXZEQQA-UHFFFAOYSA-N	-2	0	484.420	2.675	50	0		JFAARL
O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)cc2o1	ZINC000012557261	556044990	/nfs/dbraw/zinc/04/49/90/556044990.db2.gz	QUMBYIXBTDLBBD-UHFFFAOYSA-N	-2	0	463.468	2.862	50	0		JFAARL
CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(F)ccc2F)CC1	ZINC000032961850	556579306	/nfs/dbraw/zinc/57/93/06/556579306.db2.gz	MVBLXCQJHFXETE-UHFFFAOYSA-N	-2	0	469.466	2.742	50	0		JFAARL
CCOC(=O)[C@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2C)C1	ZINC000064843649	569638092	/nfs/dbraw/zinc/63/80/92/569638092.db2.gz	DSDIXXCJLFFHRL-INIZCTEOSA-N	-2	0	461.540	2.977	50	0		JFAARL
CCOC(=O)[C@@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2C)C1	ZINC000064843646	569638209	/nfs/dbraw/zinc/63/82/09/569638209.db2.gz	DSDIXXCJLFFHRL-MRXNPFEDSA-N	-2	0	461.540	2.977	50	0		JFAARL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccccn3)CC2)c2cc(Br)ccc21	ZINC000036366497	569773044	/nfs/dbraw/zinc/77/30/44/569773044.db2.gz	DTBNBFDQJQBAIH-NRFANRHFSA-N	-2	0	487.354	2.827	50	0		JFAARL
O=c1oc2cc(O)ccc2c([O-])c1C(c1ccccc1O)c1c([O-])c2ccc(O)cc2oc1=O	ZINC000248011047	570072728	/nfs/dbraw/zinc/07/27/28/570072728.db2.gz	VSVOKBSLZNMNRF-WKCHPHFGSA-N	-2	0	460.394	2.723	50	0	biogenic	JFAARL
O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1	ZINC000001734710	194132422	/nfs/dbraw/zinc/13/24/22/194132422.db2.gz	JFVUMQYWYNDZDK-UHFFFAOYSA-N	-2	0	470.488	2.761	50	0	in-vitro	JFAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc1)C2=O	ZINC000006041314	526385018	/nfs/dbraw/zinc/38/50/18/526385018.db2.gz	CSYCGFHBFKVIJQ-UHFFFAOYSA-N	-2	0	456.366	2.684	50	0		JFAARL
O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)Nc3cccc(F)c3)cc21	ZINC000023144538	527607740	/nfs/dbraw/zinc/60/77/40/527607740.db2.gz	GIUGINSIRJHBAZ-UHFFFAOYSA-N	-2	0	499.476	2.689	50	0		JFAARL
O=C([O-])C[C@@H](C(=O)[O-])c1ccc(OCCCOc2ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc2)cc1	ZINC000008935149	527625057	/nfs/dbraw/zinc/62/50/57/527625057.db2.gz	YPJWABQCTZDBKX-RTBURBONSA-N	-4	0	460.435	2.820	50	0		JFAARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c1	ZINC000012521062	555991773	/nfs/dbraw/zinc/99/17/73/555991773.db2.gz	PMCFNKUNHCGINS-UHFFFAOYSA-N	-2	0	478.552	2.712	50	0		JFAARL
CCOC(=O)[C@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)c(C)c2)C1	ZINC000064843657	569638077	/nfs/dbraw/zinc/63/80/77/569638077.db2.gz	XOQDUJKSOYJVHW-INIZCTEOSA-N	-2	0	461.540	2.977	50	0		JFAARL
CCOC(=O)[C@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OCC)cc2)C1	ZINC000064843688	569638220	/nfs/dbraw/zinc/63/82/20/569638220.db2.gz	CIBADSSKOYPCDR-HNNXBMFYSA-N	-2	0	477.539	2.759	50	0		JFAARL
Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1C(=O)[O-]	ZINC000009877530	195009016	/nfs/dbraw/zinc/00/90/16/195009016.db2.gz	CTHHDCQEKALUNC-UHFFFAOYSA-N	-2	0	494.591	2.897	50	0		JFAARL
O=c1oc2cc(O)ccc2c([O-])c1C(c1ccccc1O)c1c([O-])c2ccc(O)cc2oc1=O	ZINC000002099637	554041995	/nfs/dbraw/zinc/04/19/95/554041995.db2.gz	VSVOKBSLZNMNRF-NHCUHLMSSA-N	-2	0	460.394	2.723	50	0	biogenic	JFAARL
O=c1oc2cc(O)ccc2c([O-])c1C(c1ccccc1O)c1c([O-])c2ccc(O)cc2oc1=O	ZINC000002099632	554042034	/nfs/dbraw/zinc/04/20/34/554042034.db2.gz	VSVOKBSLZNMNRF-SFTDATJTSA-N	-2	0	460.394	2.723	50	0	biogenic	JFAARL
O=C([O-])c1cccc(S(=O)(=O)N(OCc2ccccc2)S(=O)(=O)c2cccc(C(=O)[O-])c2)c1	ZINC000009634442	555339359	/nfs/dbraw/zinc/33/93/59/555339359.db2.gz	DWVSHSAFMKFTCO-UHFFFAOYSA-N	-2	0	491.499	2.594	50	0		JFAARL
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])C1	ZINC000035397311	569687909	/nfs/dbraw/zinc/68/79/09/569687909.db2.gz	JKWKWBCVGPGSIT-GFCCVEGCSA-N	-2	0	469.466	2.638	50	0		JFAARL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccncc3)CC2)c2cc(Br)ccc21	ZINC000036367258	569773074	/nfs/dbraw/zinc/77/30/74/569773074.db2.gz	DHGXFZFUUUKBOB-NRFANRHFSA-N	-2	0	487.354	2.827	50	0		JFAARL
O=C([O-])c1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3C2=O)cc1	ZINC000002287756	526374117	/nfs/dbraw/zinc/37/41/17/526374117.db2.gz	IVKATHQCPIFOOE-UHFFFAOYSA-N	-3	0	474.381	2.834	50	0		JFAARL
O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c([O-])c(I)c2)C1=O	ZINC000009323562	555096843	/nfs/dbraw/zinc/09/68/43/555096843.db2.gz	ZGXPTBGSRMFJLD-FPYGCLRLSA-N	-2	0	484.065	2.880	50	0		JFAARL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000012340356	555953059	/nfs/dbraw/zinc/95/30/59/555953059.db2.gz	MLSKRIBBXHNCJR-SZPZYZBQSA-N	-2	0	460.486	2.538	50	0		JFAARL
COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1cc(Br)cc(C(=O)[O-])c1F	ZINC000032815172	556502837	/nfs/dbraw/zinc/50/28/37/556502837.db2.gz	WTIZJCQEJBKRMO-UHFFFAOYSA-N	-2	0	492.275	2.891	50	0		JFAARL
COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)NN=Cc2ccc(OCC(=O)[O-])cc2)c1	ZINC000002663539	562925798	/nfs/dbraw/zinc/92/57/98/562925798.db2.gz	WDWKKZPCBHQRKS-UHFFFAOYSA-N	-2	0	483.502	2.723	50	0		JFAARL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21	ZINC000036366190	569773015	/nfs/dbraw/zinc/77/30/15/569773015.db2.gz	VYVMWSZVOMXKGN-FQEVSTJZSA-N	-2	0	473.327	2.831	50	0		JFAARL
O=c1nc2n(c([O-])c1[C@@H](c1ccc(Cl)cc1Cl)c1c([O-])nc3n(c1=O)CCS3)CCS2	ZINC000102930982	569828276	/nfs/dbraw/zinc/82/82/76/569828276.db2.gz	WCWPXRKITLSCIS-NSHDSACASA-N	-2	0	497.385	2.910	50	0		JFAARL
COCCOc1cc([N-]S(=O)(=O)c2ccc(Cl)nc2Cl)c(C(=O)[O-])cc1OC	ZINC000058163476	195369639	/nfs/dbraw/zinc/36/96/39/195369639.db2.gz	FKRQECVCNQFZLQ-UHFFFAOYSA-N	-2	0	451.284	2.921	50	0		JFAARL
O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000008618154	526305795	/nfs/dbraw/zinc/30/57/95/526305795.db2.gz	MLSKRIBBXHNCJR-VXKWHMMOSA-N	-2	0	460.486	2.538	50	0		JFAARL
O=C([O-])C[C@H](SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)C(=O)[O-]	ZINC000009443551	555216213	/nfs/dbraw/zinc/21/62/13/555216213.db2.gz	RAUSYUJVZMWUFF-HNNXBMFYSA-N	-2	0	478.976	2.504	50	0		JFAARL
COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1	ZINC000014009427	555669220	/nfs/dbraw/zinc/66/92/20/555669220.db2.gz	VIGILAUGTFZGRH-VGOFMYFVSA-N	-2	0	494.241	2.757	50	0		JFAARL
CCOC(=O)C1CCN(c2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)c(C(=O)[O-])c2)CC1	ZINC000033007250	569615378	/nfs/dbraw/zinc/61/53/78/569615378.db2.gz	LNFCCRRKJUTAOB-UHFFFAOYSA-N	-2	0	492.550	2.982	50	0		JFAARL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21	ZINC000036366192	569772958	/nfs/dbraw/zinc/77/29/58/569772958.db2.gz	VYVMWSZVOMXKGN-HXUWFJFHSA-N	-2	0	473.327	2.831	50	0		JFAARL
O=c1nc2n(c([O-])c1[C@H](c1ccc(Cl)cc1Cl)c1c([O-])nc3n(c1=O)CCS3)CCS2	ZINC000102930984	569828164	/nfs/dbraw/zinc/82/81/64/569828164.db2.gz	WCWPXRKITLSCIS-LLVKDONJSA-N	-2	0	497.385	2.910	50	0		JFAARL
COC(=O)C[C@@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(O)cc(C)n(CC(=O)[O-])c1=O	ZINC000217795190	569881602	/nfs/dbraw/zinc/88/16/02/569881602.db2.gz	VVUATLYCGRZVBN-HNNXBMFYSA-N	-2	0	455.419	2.600	50	0	biogenic	JFAARL
C/C(=C(/CCOP(=O)([O-])[O-])SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N	ZINC000002015558	194156171	/nfs/dbraw/zinc/15/61/71/194156171.db2.gz	BTNNPSLJPBRMLZ-GHRIWEEISA-N	-2	0	466.456	2.630	50	0	world	JFAARL
O=C([O-])C[C@@H](SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)C(=O)[O-]	ZINC000012601756	195047053	/nfs/dbraw/zinc/04/70/53/195047053.db2.gz	RAUSYUJVZMWUFF-OAHLLOKOSA-N	-2	0	478.976	2.504	50	0		JFAARL
O=C([O-])c1ccc(C(=O)Nc2ccc(C(=O)c3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1C(=O)[O-]	ZINC000059367565	569602831	/nfs/dbraw/zinc/60/28/31/569602831.db2.gz	LRPKQPQCJQCHJH-UHFFFAOYSA-N	-4	0	477.381	2.963	50	0		JFAARL
Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000036357447	569771994	/nfs/dbraw/zinc/77/19/94/569771994.db2.gz	HLYMQAGJAVWLON-HSZRJFAPSA-N	-2	0	483.525	2.520	50	0		JFAARL
Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000036357955	569772110	/nfs/dbraw/zinc/77/21/10/569772110.db2.gz	LTABFDDCINVQES-HSZRJFAPSA-N	-2	0	483.525	2.520	50	0		JFAARL
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O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccccn3)CC2)c2cc(Br)ccc21	ZINC000036366499	569773048	/nfs/dbraw/zinc/77/30/48/569773048.db2.gz	DTBNBFDQJQBAIH-OAQYLSRUSA-N	-2	0	487.354	2.827	50	0		JFAARL