smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c2c(cc3c1[C@@H](c1c(=O)[n-]c(=S)n(CCc4ccccc4)c1[O-])N(C)CC3)OCO2	ZINC000001318040	194083671	/nfs/dbraw/zinc/08/36/71/194083671.db2.gz	ABCHSLZINAHDJH-IBGZPJMESA-N	-2	3	467.547	2.795	50	0	biogenic	JFAAHL
O=C1N[C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1	ZINC000002382569	194160443	/nfs/dbraw/zinc/16/04/43/194160443.db2.gz	OCCPPQMHZSUDSR-KRWDZBQOSA-N	-2	3	461.849	2.876	50	0		JFAAHL
O=C1[N-][C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1	ZINC000002382569	194160445	/nfs/dbraw/zinc/16/04/45/194160445.db2.gz	OCCPPQMHZSUDSR-KRWDZBQOSA-N	-2	3	461.849	2.876	50	0		JFAAHL
CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])cc2O1	ZINC000020761648	195217858	/nfs/dbraw/zinc/21/78/58/195217858.db2.gz	WGRXUCNUVRLWSR-KRWDZBQOSA-N	-2	3	452.463	2.808	50	0	biogenic	JFAAHL
CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	ZINC000058009298	195362246	/nfs/dbraw/zinc/36/22/46/195362246.db2.gz	PLBMRYRJNULEFL-UHFFFAOYSA-N	-2	3	463.556	2.735	50	0		JFAAHL
CCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1	ZINC000033253162	520619010	/nfs/dbraw/zinc/61/90/10/520619010.db2.gz	BHPLYLQQDATJSR-UHFFFAOYSA-N	-2	3	488.610	2.532	50	0		JFAAHL
CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])C1	ZINC000033253378	521120841	/nfs/dbraw/zinc/12/08/41/521120841.db2.gz	BXIWLCXPRGCJFJ-OAHLLOKOSA-N	-2	3	462.524	2.974	50	0		JFAAHL
CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])C1	ZINC000033253379	521302953	/nfs/dbraw/zinc/30/29/53/521302953.db2.gz	BXIWLCXPRGCJFJ-HNNXBMFYSA-N	-2	3	462.524	2.974	50	0		JFAAHL
Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(CC(=O)NC(C)(C)C)CC2)c(C(=O)[O-])c1	ZINC000033253215	525332563	/nfs/dbraw/zinc/33/25/63/525332563.db2.gz	NLAXBEROLMJURM-UHFFFAOYSA-N	-2	3	488.610	2.531	50	0		JFAAHL
CCOC(=O)[C@@]([N-]c1ccc(C(=O)OC)cc1)([N-]S(=O)(=O)c1ccccc1)C(F)(F)F	ZINC000002217759	554098849	/nfs/dbraw/zinc/09/88/49/554098849.db2.gz	JFRLGSQJNSONDH-GOSISDBHSA-N	-2	3	460.430	2.685	50	0		JFAAHL
CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000008771291	554671287	/nfs/dbraw/zinc/67/12/87/554671287.db2.gz	RYGPBIPYYIMQGX-AEFFLSMTSA-N	-2	3	472.295	2.755	50	0		JFAAHL
C[C@H](N[C@@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)P(=O)([O-])[O-])c1ccc(Br)cc1	ZINC000013829431	555629962	/nfs/dbraw/zinc/62/99/62/555629962.db2.gz	XXZGNAZRWCBSBK-HUTHGQBESA-N	-2	3	454.217	2.506	50	0		JFAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)Cn2cnc3ccc(F)cc3c2=O)c1	ZINC000023110572	556010664	/nfs/dbraw/zinc/01/06/64/556010664.db2.gz	GLIFFKVWWWBKBP-UHFFFAOYSA-N	-2	3	498.492	2.689	50	0		JFAAHL
COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCOC(C)C)c(=O)c3c2)c1	ZINC000008584626	562940561	/nfs/dbraw/zinc/94/05/61/562940561.db2.gz	TZYCDUWMSUQNOM-UHFFFAOYSA-N	-2	3	473.551	2.882	50	0		JFAAHL
COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCCOC(C)C)c([O-])c3c2)c1	ZINC000008584626	562940564	/nfs/dbraw/zinc/94/05/64/562940564.db2.gz	TZYCDUWMSUQNOM-UHFFFAOYSA-N	-2	3	473.551	2.882	50	0		JFAAHL
CCN1CCN(c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=O)[O-])CC1	ZINC000064580586	569620566	/nfs/dbraw/zinc/62/05/66/569620566.db2.gz	NLBVAOJQHZVCNL-UHFFFAOYSA-N	-2	3	453.948	2.990	50	0		JFAAHL
CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000100563799	569764741	/nfs/dbraw/zinc/76/47/41/569764741.db2.gz	HXAGEFPXZWAYMF-AEFFLSMTSA-N	-2	3	472.295	2.755	50	0		JFAAHL
CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000100563802	569764787	/nfs/dbraw/zinc/76/47/87/569764787.db2.gz	HXAGEFPXZWAYMF-WMZOPIPTSA-N	-2	3	472.295	2.755	50	0		JFAAHL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CCc3ccccn3)CC2)c2ccc(Cl)cc21	ZINC000036360451	569772561	/nfs/dbraw/zinc/77/25/61/569772561.db2.gz	WSWUJONETKBHOB-QFIPXVFZSA-N	-2	3	456.930	2.760	50	0		JFAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)[O-])ccc32)CC1	ZINC000036365954	569773036	/nfs/dbraw/zinc/77/30/36/569773036.db2.gz	DVWWEPMISUZXGE-LQWHRVPQSA-N	-2	3	454.527	2.537	50	0		JFAAHL
CCOC(=O)c1[n-]n(C(=O)NC2CCCCC2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2	ZINC000100914125	569775517	/nfs/dbraw/zinc/77/55/17/569775517.db2.gz	RVNXNVYLNHKCGS-DOTOQJQBSA-N	-2	3	480.443	2.840	50	0		JFAAHL
CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000100942828	569777011	/nfs/dbraw/zinc/77/70/11/569777011.db2.gz	RYGPBIPYYIMQGX-SJLPKXTDSA-N	-2	3	472.295	2.755	50	0		JFAAHL
CCOc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1	ZINC000170612416	569872811	/nfs/dbraw/zinc/87/28/11/569872811.db2.gz	ALOZMPPPXPSFJF-FQEVSTJZSA-N	-2	3	459.524	2.999	50	0		JFAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)[O-])cc32)CC1	ZINC000245255054	570059868	/nfs/dbraw/zinc/05/98/68/570059868.db2.gz	FBKKLGNUIYPGHR-LZJOCLMNSA-N	-2	3	454.527	2.537	50	0		JFAAHL
COc1c2c(cc3c1[C@@H](c1c(=O)[n-]c(=S)n(Cc4ccc(F)cc4)c1[O-])N(C)CC3)OCO2	ZINC000001320193	194083908	/nfs/dbraw/zinc/08/39/08/194083908.db2.gz	PBMSVKFKXYPMSE-SFHVURJKSA-N	-2	3	471.510	2.740	50	0	biogenic	JFAAHL
COc1ccccc1-n1c([O-])c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[n-]c1=S	ZINC000001321284	194084707	/nfs/dbraw/zinc/08/47/07/194084707.db2.gz	KFDFMAXGZNHCSU-GOSISDBHSA-N	-2	3	469.519	2.550	50	0	biogenic	JFAAHL
CCOC(=O)C1CCN(c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1	ZINC000033253512	520585381	/nfs/dbraw/zinc/58/53/81/520585381.db2.gz	KQHHDDUHXUZKEY-UHFFFAOYSA-N	-2	3	462.524	2.974	50	0		JFAAHL
CCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1	ZINC000033259984	520618864	/nfs/dbraw/zinc/61/88/64/520618864.db2.gz	XUZPPJJTJUHTDD-UHFFFAOYSA-N	-2	3	488.610	2.532	50	0		JFAAHL
COc1ccc([N-]S(=O)(=O)c2ccc(O)c([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)c2)cc1	ZINC000009127666	554923002	/nfs/dbraw/zinc/92/30/02/554923002.db2.gz	RSHOXYOEKXQMNK-UHFFFAOYSA-N	-2	3	491.547	2.961	50	0		JFAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[N-]N3C(=O)NC4(CCC(C)CC4)C3=O)cc2)cc1	ZINC000009468207	555247460	/nfs/dbraw/zinc/24/74/60/555247460.db2.gz	JJSCZGHMQQUDEF-UHFFFAOYSA-N	-2	3	470.551	2.941	50	0		JFAAHL
CCN1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4cc(C)cc(C)c4)cc3c2=O)CC1	ZINC000020211954	555705042	/nfs/dbraw/zinc/70/50/42/555705042.db2.gz	ICOGHPLDFIGRFW-UHFFFAOYSA-N	-2	3	468.579	2.723	50	0		JFAAHL
CCN1CCN(C(=O)c2cnc3ccc(S(=O)(=O)[N-]c4cc(C)cc(C)c4)cc3c2[O-])CC1	ZINC000020211954	555705043	/nfs/dbraw/zinc/70/50/43/555705043.db2.gz	ICOGHPLDFIGRFW-UHFFFAOYSA-N	-2	3	468.579	2.723	50	0		JFAAHL
CCc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NC[C@H]3CCCO3)c(=O)c2c1	ZINC000008584629	562940599	/nfs/dbraw/zinc/94/05/99/562940599.db2.gz	GFFHTABJSQSYGU-MRXNPFEDSA-N	-2	3	455.536	2.800	50	0		JFAAHL
CCc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NC[C@H]3CCCO3)c([O-])c2c1	ZINC000008584629	562940601	/nfs/dbraw/zinc/94/06/01/562940601.db2.gz	GFFHTABJSQSYGU-MRXNPFEDSA-N	-2	3	455.536	2.800	50	0		JFAAHL
CCN1CCN(c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3OC)c(C(=O)[O-])c2)CC1	ZINC000064461949	569617744	/nfs/dbraw/zinc/61/77/44/569617744.db2.gz	VYBYVNJRMWMRCM-UHFFFAOYSA-N	-2	3	453.948	2.990	50	0		JFAAHL
CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3)cc2C(=O)[O-])CC1	ZINC000064580587	569620536	/nfs/dbraw/zinc/62/05/36/569620536.db2.gz	YZJPLOQZWJJMKI-UHFFFAOYSA-N	-2	3	453.948	2.990	50	0		JFAAHL
Cc1cc(C(=O)[N-]c2nc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)nc(C)n4)cc3)co2)no1	ZINC000090583030	569720955	/nfs/dbraw/zinc/72/09/55/569720955.db2.gz	FBZZNODSQBPYFA-UHFFFAOYSA-N	-2	3	497.493	2.683	50	0		JFAAHL
Cc1cc(C(=O)[N-]c2nc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)co2)no1	ZINC000090583031	569720966	/nfs/dbraw/zinc/72/09/66/569720966.db2.gz	YDTRJBALRQDPES-UHFFFAOYSA-N	-2	3	474.480	2.733	50	0		JFAAHL
Cn1nccc1[C@H](CC(=O)N1CCOCC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096115735	569734721	/nfs/dbraw/zinc/73/47/21/569734721.db2.gz	QZESTWWTPVEUSZ-KRWDZBQOSA-N	-2	3	475.501	2.986	50	0	biogenic	JFAAHL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(c3ccccn3)CC2)c2ccc(Br)cc21	ZINC000036354127	569771596	/nfs/dbraw/zinc/77/15/96/569771596.db2.gz	ZKHQFASBCCEHMF-HXUWFJFHSA-N	-2	3	473.327	2.831	50	0		JFAAHL
COc1ccccc1-n1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[n-]c1=S	ZINC000001321282	194084781	/nfs/dbraw/zinc/08/47/81/194084781.db2.gz	KFDFMAXGZNHCSU-SFHVURJKSA-N	-2	3	469.519	2.550	50	0	biogenic	JFAAHL
COc1ccc(-n2c([O-])c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[n-]c2=S)cc1	ZINC000001321730	194084805	/nfs/dbraw/zinc/08/48/05/194084805.db2.gz	VHZVFZCKGQOXPM-SFHVURJKSA-N	-2	3	469.519	2.550	50	0	biogenic	JFAAHL
COc1c2c(cc3c1[C@H](c1c(=O)[n-]c(=S)n(-c4cccc(C)c4)c1[O-])N(C)CC3)OCO2	ZINC000001322953	194085092	/nfs/dbraw/zinc/08/50/92/194085092.db2.gz	UCYDJWXCZOUPEJ-GOSISDBHSA-N	-2	3	453.520	2.850	50	0	biogenic	JFAAHL
O=c1[n-]c(=S)[nH]c([O-])c1C(c1cccc(Br)c1)c1c([O-])[nH]c(=S)[n-]c1=O	ZINC000003832965	194362309	/nfs/dbraw/zinc/36/23/09/194362309.db2.gz	GBFRSSKQGXRRSY-UHFFFAOYSA-N	-4	3	455.315	2.945	50	0		JFAAHL
CCOC(=O)C1CCN(c2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])CC1	ZINC000033253515	520585584	/nfs/dbraw/zinc/58/55/84/520585584.db2.gz	RMERPXXOENFFDS-UHFFFAOYSA-N	-2	3	492.550	2.982	50	0		JFAAHL
O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)Nc2ncccc2[O-])c1	ZINC000012522234	527145509	/nfs/dbraw/zinc/14/55/09/527145509.db2.gz	FLABFCNMFQEZJQ-KRWDZBQOSA-N	-2	3	453.524	2.852	50	0		JFAAHL
COc1ccc(OC)c(-n2c([O-])c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[n-]c2=S)c1	ZINC000008837386	554738373	/nfs/dbraw/zinc/73/83/73/554738373.db2.gz	ZCGVTLFYNAAWTF-IBGZPJMESA-N	-2	3	499.545	2.559	50	0	biogenic	JFAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)CN2c3ccccc3O[C@@H](C)C2=O)c1	ZINC000022196932	555884080	/nfs/dbraw/zinc/88/40/80/555884080.db2.gz	XVWALKMWZZNCED-HNNXBMFYSA-N	-2	3	497.529	2.954	50	0		JFAAHL
Cc1cccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3cc(C(=O)[O-])n(C)c3)c2)c1	ZINC000023055711	556003548	/nfs/dbraw/zinc/00/35/48/556003548.db2.gz	KRCJJOCSAMTHRW-UHFFFAOYSA-N	-3	3	463.537	2.942	50	0		JFAAHL
CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1	ZINC000032961618	556578012	/nfs/dbraw/zinc/57/80/12/556578012.db2.gz	PLSOWGPGBNSNCU-UHFFFAOYSA-N	-2	3	451.476	2.603	50	0		JFAAHL
COc1cccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4cc(NC(=O)CCC(=O)[O-])ccc43)CC2)c1	ZINC000036358610	569772330	/nfs/dbraw/zinc/77/23/30/569772330.db2.gz	HAZGNOOXPUQSGH-DEOSSOPVSA-N	-2	3	480.521	2.928	50	0		JFAAHL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccccn3)CC2)c2ccc(Br)cc21	ZINC000036359579	569772439	/nfs/dbraw/zinc/77/24/39/569772439.db2.gz	OJWLDIFPTZYIEO-OAQYLSRUSA-N	-2	3	487.354	2.827	50	0		JFAAHL
O=C(Nc1ncccc1[O-])c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21	ZINC000036619899	569778712	/nfs/dbraw/zinc/77/87/12/569778712.db2.gz	ALYHYDCFZNHHAO-UHFFFAOYSA-N	-2	3	454.439	2.821	50	0		JFAAHL
COc1cccc(-n2c([O-])c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[n-]c2=S)c1	ZINC000001321472	194084744	/nfs/dbraw/zinc/08/47/44/194084744.db2.gz	RMEMIVLPAKLYAY-SFHVURJKSA-N	-2	3	469.519	2.550	50	0	biogenic	JFAAHL
CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)(NC(=O)CC)C(F)(F)F	ZINC000004001717	194368347	/nfs/dbraw/zinc/36/83/47/194368347.db2.gz	PPOVLKKQAOYTDT-QGZVFWFLSA-N	-2	3	478.449	2.544	50	0		JFAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)(C)C)CC3)c(C(=O)[O-])c2)cc1	ZINC000033253212	525605801	/nfs/dbraw/zinc/60/58/01/525605801.db2.gz	GGYCVARDSMGILL-UHFFFAOYSA-N	-2	3	488.610	2.531	50	0		JFAAHL
CCOc1ccccc1[C@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(=O)CCC(=O)[O-]	ZINC000009378576	555140010	/nfs/dbraw/zinc/14/00/10/555140010.db2.gz	DTFQOIYJEYIOPE-LJQANCHMSA-N	-2	3	459.524	2.999	50	0		JFAAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(I)c1OC	ZINC000009763258	555488602	/nfs/dbraw/zinc/48/86/02/555488602.db2.gz	DRLBTGJBFONTNJ-UHFFFAOYSA-N	-2	3	470.267	2.963	50	0		JFAAHL
COCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O	ZINC000020211815	555704479	/nfs/dbraw/zinc/70/44/79/555704479.db2.gz	DLZYAYJWBZJGDH-UHFFFAOYSA-N	-2	3	469.441	2.724	50	0		JFAAHL
COCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-]	ZINC000020211815	555704480	/nfs/dbraw/zinc/70/44/80/555704480.db2.gz	DLZYAYJWBZJGDH-UHFFFAOYSA-N	-2	3	469.441	2.724	50	0		JFAAHL
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cc(=O)c(OCc2ccccc2)c[n-]1	ZINC000012068629	555900897	/nfs/dbraw/zinc/90/08/97/555900897.db2.gz	BSBFQXLQADBMBS-UHFFFAOYSA-N	-2	3	477.502	2.797	50	0		JFAAHL
COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(C(=O)NCc3ccc4c(c3)OCCO4)c2)cc1	ZINC000012584632	556081873	/nfs/dbraw/zinc/08/18/73/556081873.db2.gz	CLTFDMYLYFPQQH-UHFFFAOYSA-N	-2	3	470.503	2.903	50	0		JFAAHL
COc1ccccc1N1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031821060	556408285	/nfs/dbraw/zinc/40/82/85/556408285.db2.gz	OMAFPPPMRRLUPF-DEOSSOPVSA-N	-2	3	480.521	2.928	50	0		JFAAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC[C@H]4CCCO4)c(=O)c3c2)cc1	ZINC000008584636	562940738	/nfs/dbraw/zinc/94/07/38/562940738.db2.gz	CUCGYEQXXYXEJV-QGZVFWFLSA-N	-2	3	471.535	2.636	50	0		JFAAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC[C@H]4CCCO4)c([O-])c3c2)cc1	ZINC000008584636	562940740	/nfs/dbraw/zinc/94/07/40/562940740.db2.gz	CUCGYEQXXYXEJV-QGZVFWFLSA-N	-2	3	471.535	2.636	50	0		JFAAHL
CCN(CCN(C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1	ZINC000064843917	569638192	/nfs/dbraw/zinc/63/81/92/569638192.db2.gz	ONHILAQNSUJNBT-UHFFFAOYSA-N	-2	3	456.952	2.631	50	0		JFAAHL
Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCC(CCN4CCOCC4)CC3)c(C(=O)[O-])c2)cc1	ZINC000035397751	569688232	/nfs/dbraw/zinc/68/82/32/569688232.db2.gz	JGBBJGACLDFDQB-UHFFFAOYSA-N	-2	3	488.610	2.828	50	0		JFAAHL
O=C(Nc1ccc(-n2cncn2)cc1)c1cccc([N-]S(=O)(=O)c2ccc3n[n-]nc3c2)c1	ZINC000072318854	569702143	/nfs/dbraw/zinc/70/21/43/569702143.db2.gz	KXDXLOYMPLQSCP-UHFFFAOYSA-N	-2	3	460.479	2.592	50	0		JFAAHL
CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000100563796	569764746	/nfs/dbraw/zinc/76/47/46/569764746.db2.gz	HXAGEFPXZWAYMF-SJLPKXTDSA-N	-2	3	472.295	2.755	50	0		JFAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)[O-])cc32)CC1	ZINC000036353723	569771527	/nfs/dbraw/zinc/77/15/27/569771527.db2.gz	FBKKLGNUIYPGHR-WWMYMODYSA-N	-2	3	454.527	2.537	50	0		JFAAHL
CCOC(=O)c1[n-]n(C(=O)NC2CCCCC2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2	ZINC000100914122	569775520	/nfs/dbraw/zinc/77/55/20/569775520.db2.gz	RVNXNVYLNHKCGS-NVXWUHKLSA-N	-2	3	480.443	2.840	50	0		JFAAHL
O=C1[N-]C(=S)NC1=Cc1ccccc1OCCOc1ccccc1C=C1NC(=S)[N-]C1=O	ZINC000039931637	569812418	/nfs/dbraw/zinc/81/24/18/569812418.db2.gz	BXPYPSAISVRCCF-JOBJLJCHSA-N	-2	3	466.544	2.657	50	0		JFAAHL
COc1cc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)ccc1OCC(=O)[O-]	ZINC000218167021	569882969	/nfs/dbraw/zinc/88/29/69/569882969.db2.gz	OLWJIJLMSRDURX-ORAYPTAESA-N	-2	3	477.539	2.553	50	0		JFAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)[O-])ccc32)CC1	ZINC000245255035	570059863	/nfs/dbraw/zinc/05/98/63/570059863.db2.gz	DVWWEPMISUZXGE-OPYAIIAOSA-N	-2	3	454.527	2.537	50	0		JFAAHL
CCOC(=O)c1cnc(=N[N-]S(=O)(=O)c2cc(Cl)ccc2OC)[n-]c1C(F)(F)F	ZINC000001027348	194005152	/nfs/dbraw/zinc/00/51/52/194005152.db2.gz	SFNSTZVPUFBSQY-UHFFFAOYSA-N	-2	3	454.814	2.640	50	0		JFAAHL
COc1c2c(cc3c1[C@@H](c1c(=O)[n-]c(=S)n(-c4ccc(F)cc4)c1[O-])N(C)CC3)OCO2	ZINC000001322981	194085116	/nfs/dbraw/zinc/08/51/16/194085116.db2.gz	LORQLYXYWVKRCK-KRWDZBQOSA-N	-2	3	457.483	2.681	50	0	biogenic	JFAAHL
CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1)(NC(=O)CC)C(F)(F)F	ZINC000001645396	194130589	/nfs/dbraw/zinc/13/05/89/194130589.db2.gz	QNLREGMUIGZUPP-GOSISDBHSA-N	-2	3	492.476	2.852	50	0		JFAAHL
C[C@H](N[C@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)P(=O)([O-])[O-])c1ccc(Br)cc1	ZINC000001910661	194155313	/nfs/dbraw/zinc/15/53/13/194155313.db2.gz	XXZGNAZRWCBSBK-XYZCENFISA-N	-2	3	454.217	2.506	50	0	in-vitro	JFAAHL
CCN(CCN(C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)cc1	ZINC000035479691	521045203	/nfs/dbraw/zinc/04/52/03/521045203.db2.gz	NPKIOYCJGZXIOG-UHFFFAOYSA-N	-2	3	471.377	2.731	50	0		JFAAHL
CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000009075558	554886650	/nfs/dbraw/zinc/88/66/50/554886650.db2.gz	HXAGEFPXZWAYMF-FUHWJXTLSA-N	-2	3	472.295	2.755	50	0		JFAAHL
CCOc1ccccc1[C@@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(=O)CCC(=O)[O-]	ZINC000009378575	555139935	/nfs/dbraw/zinc/13/99/35/555139935.db2.gz	DTFQOIYJEYIOPE-IBGZPJMESA-N	-2	3	459.524	2.999	50	0		JFAAHL
COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)c3cccc(-c4nnn[n-]4)c3)c2)cc1	ZINC000009721384	555453265	/nfs/dbraw/zinc/45/32/65/555453265.db2.gz	NLRCUEVBSXWARB-UHFFFAOYSA-N	-2	3	450.480	2.928	50	0		JFAAHL
O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(-c2nnn[n-]2)cc1	ZINC000012541706	556016175	/nfs/dbraw/zinc/01/61/75/556016175.db2.gz	MQVBSWKFRJENCR-UHFFFAOYSA-N	-2	3	478.490	2.691	50	0		JFAAHL
O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(-c2nn[n-]n2)cc1	ZINC000012541706	556016180	/nfs/dbraw/zinc/01/61/80/556016180.db2.gz	MQVBSWKFRJENCR-UHFFFAOYSA-N	-2	3	478.490	2.691	50	0		JFAAHL
CCCC1N=NC(=S)N1CC(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-]	ZINC000024895456	556162439	/nfs/dbraw/zinc/16/24/39/556162439.db2.gz	UVBMQDILUMUAAR-UHFFFAOYSA-N	-2	3	477.568	2.673	50	0		JFAAHL
C[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)c([N-]S(C)(=O)=O)c1	ZINC000032909869	556533069	/nfs/dbraw/zinc/53/30/69/556533069.db2.gz	RUBNWJZKGHRMNI-SECBINFHSA-N	-2	3	484.358	2.810	50	0		JFAAHL
CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C(C)=O)cc3)cc2C(=O)[O-])CC1	ZINC000032961629	556578458	/nfs/dbraw/zinc/57/84/58/556578458.db2.gz	OMTLRCMJYGUFGG-UHFFFAOYSA-N	-2	3	475.523	2.667	50	0		JFAAHL
CCc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NC[C@@H]3CCCO3)c(=O)c2c1	ZINC000008584628	562940538	/nfs/dbraw/zinc/94/05/38/562940538.db2.gz	GFFHTABJSQSYGU-INIZCTEOSA-N	-2	3	455.536	2.800	50	0		JFAAHL
CCc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NC[C@@H]3CCCO3)c([O-])c2c1	ZINC000008584628	562940539	/nfs/dbraw/zinc/94/05/39/562940539.db2.gz	GFFHTABJSQSYGU-INIZCTEOSA-N	-2	3	455.536	2.800	50	0		JFAAHL
NC(=O)C1(N2CCCCC2)CCN(c2ccc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000032962076	569602919	/nfs/dbraw/zinc/60/29/19/569602919.db2.gz	LWEHEJMTFRDRNX-UHFFFAOYSA-N	-2	3	492.623	2.557	50	0		JFAAHL
Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(C)CC3)cc(C(=O)[O-])c2c1	ZINC000032985259	569608326	/nfs/dbraw/zinc/60/83/26/569608326.db2.gz	QVENBSSXDNDGGS-UHFFFAOYSA-N	-2	3	458.515	2.933	50	0		JFAAHL
O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])c2)c1	ZINC000035198419	569678063	/nfs/dbraw/zinc/67/80/63/569678063.db2.gz	HXSRDGFHBVLOBK-UHFFFAOYSA-N	-4	3	476.488	2.685	50	0		JFAAHL
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(c3ccccc3OC)CC1)cn2CC(=O)[O-]	ZINC000036357353	569772007	/nfs/dbraw/zinc/77/20/07/569772007.db2.gz	LJPBIJQSESMFQD-QHCPKHFHSA-N	-2	3	453.495	2.691	50	0		JFAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)[O-])ccc32)CC1	ZINC000036365958	569773004	/nfs/dbraw/zinc/77/30/04/569773004.db2.gz	DVWWEPMISUZXGE-WFXMLNOXSA-N	-2	3	454.527	2.537	50	0		JFAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)[O-])cc32)CC1	ZINC000245255053	570059858	/nfs/dbraw/zinc/05/98/58/570059858.db2.gz	FBKKLGNUIYPGHR-FVJLSDCUSA-N	-2	3	454.527	2.537	50	0		JFAAHL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1N1CCSCC1	ZINC000058438699	195379618	/nfs/dbraw/zinc/37/96/18/195379618.db2.gz	KPRDHKCBUZJPAK-UHFFFAOYSA-N	-2	3	450.538	2.900	50	0		JFAAHL
CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])C1	ZINC000033253389	521303201	/nfs/dbraw/zinc/30/32/01/521303201.db2.gz	RSZFKJCHGDBNON-HNNXBMFYSA-N	-2	3	492.550	2.982	50	0		JFAAHL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(I)c1[O-]	ZINC000000979687	553890401	/nfs/dbraw/zinc/89/04/01/553890401.db2.gz	IBRPGHOMXAUXRG-KPKJPENVSA-N	-2	3	480.283	2.837	50	0		JFAAHL
O=C(c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O)N1CCCCC1	ZINC000009680213	555407863	/nfs/dbraw/zinc/40/78/63/555407863.db2.gz	RVCKSKZARLPLDP-UHFFFAOYSA-N	-2	3	469.519	2.726	50	0		JFAAHL
O=C(c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-])N1CCCCC1	ZINC000009680213	555407864	/nfs/dbraw/zinc/40/78/64/555407864.db2.gz	RVCKSKZARLPLDP-UHFFFAOYSA-N	-2	3	469.519	2.726	50	0		JFAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)CNC(=O)c2cc(Cl)ccn2)c1	ZINC000024895429	556162576	/nfs/dbraw/zinc/16/25/76/556162576.db2.gz	WDGJMCAOPHMSGW-UHFFFAOYSA-N	-2	3	490.925	2.619	50	0		JFAAHL
O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000025454955	556216368	/nfs/dbraw/zinc/21/63/68/556216368.db2.gz	AREUJZCJDKNBFT-UHFFFAOYSA-N	-2	3	482.493	2.659	50	0		JFAAHL
COc1ccccc1N1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000031818964	556408102	/nfs/dbraw/zinc/40/81/02/556408102.db2.gz	DVZYZFBWKXNGPA-DEOSSOPVSA-N	-2	3	480.521	2.928	50	0		JFAAHL
COc1ccccc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031821055	556408401	/nfs/dbraw/zinc/40/84/01/556408401.db2.gz	OMAFPPPMRRLUPF-XMMPIXPASA-N	-2	3	480.521	2.928	50	0		JFAAHL
CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1	ZINC000032961598	556578000	/nfs/dbraw/zinc/57/80/00/556578000.db2.gz	YBKVJIMDGJEAOC-UHFFFAOYSA-N	-2	3	451.476	2.603	50	0		JFAAHL
CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(OCC)cc3)cc2C(=O)[O-])CC1	ZINC000032961621	556578022	/nfs/dbraw/zinc/57/80/22/556578022.db2.gz	GDXCKLOZNDWKRP-UHFFFAOYSA-N	-2	3	477.539	2.863	50	0		JFAAHL
NC(=O)C1(N2CCCCC2)CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccs2)CC1	ZINC000032971114	569603675	/nfs/dbraw/zinc/60/36/75/569603675.db2.gz	ODOGHSPBNJXANX-UHFFFAOYSA-N	-2	3	492.623	2.557	50	0		JFAAHL
Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(CC(=O)NC(C)(C)C)CC2)cc1C(=O)[O-]	ZINC000033007045	569615270	/nfs/dbraw/zinc/61/52/70/569615270.db2.gz	XFJLLJGGEQVZKF-UHFFFAOYSA-N	-2	3	488.610	2.531	50	0		JFAAHL
Cc1ccccc1S(=O)(=O)[N-]c1cnc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)[O-])c1	ZINC000035397755	569688224	/nfs/dbraw/zinc/68/82/24/569688224.db2.gz	ORJLWXOBGVETNE-UHFFFAOYSA-N	-2	3	488.610	2.828	50	0		JFAAHL
O=C([O-])/C=C/C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(Cc2ccccc2)CC1	ZINC000036352828	569771446	/nfs/dbraw/zinc/77/14/46/569771446.db2.gz	VOBCVHIFNRBGJW-HCXLOTKHSA-N	-2	3	462.506	2.691	50	0		JFAAHL
Cn1c2ccccc2c([C@@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C(=O)[O-]	ZINC000040266775	569823271	/nfs/dbraw/zinc/82/32/71/569823271.db2.gz	KVMZGGQBTFKCTP-QFIPXVFZSA-N	-2	3	451.479	2.549	50	0		JFAAHL
Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)cc2)no1	ZINC000003315625	194278528	/nfs/dbraw/zinc/27/85/28/194278528.db2.gz	OMWSPKIUTXZXHR-XOBRGWDASA-N	-2	3	467.569	2.921	50	0		JFAAHL
COC(=O)c1ccc2nc(NC(=O)CSc3nc([O-])c(-c4ccccc4)c(=O)[n-]3)sc2c1	ZINC000009804758	194970713	/nfs/dbraw/zinc/97/07/13/194970713.db2.gz	UXFAAPWBOGYZNX-UHFFFAOYSA-N	-2	3	468.516	2.551	50	0		JFAAHL
CCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3C)cc2C(=O)[O-])CC1	ZINC000033253165	520619139	/nfs/dbraw/zinc/61/91/39/520619139.db2.gz	OLQKWLUEDPZLMW-UHFFFAOYSA-N	-2	3	488.610	2.532	50	0		JFAAHL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccncc3)CC2)c2ccc(Br)cc21	ZINC000036366798	527641920	/nfs/dbraw/zinc/64/19/20/527641920.db2.gz	BYSKGKUCABBOLZ-OAQYLSRUSA-N	-2	3	487.354	2.827	50	0		JFAAHL
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000002864928	554390956	/nfs/dbraw/zinc/39/09/56/554390956.db2.gz	IWZSMNICEXFXSC-UHFFFAOYSA-N	-4	3	490.515	2.993	50	0		JFAAHL
CC(=O)c1c([O-])c(NNc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c(C)oc1=O	ZINC000005345242	554488615	/nfs/dbraw/zinc/48/86/15/554488615.db2.gz	VPXIMOYYLKUBLY-UHFFFAOYSA-N	-2	3	459.484	2.503	50	0		JFAAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(I)c1O	ZINC000009763695	555489129	/nfs/dbraw/zinc/48/91/29/555489129.db2.gz	WTWDCDSPWSLHBQ-UHFFFAOYSA-N	-2	3	456.240	2.660	50	0		JFAAHL
Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[N-]N3C(=O)NC4(CCCCC4)C3=O)c2)cc1	ZINC000017115057	556218927	/nfs/dbraw/zinc/21/89/27/556218927.db2.gz	SWYXZELUFPALPS-UHFFFAOYSA-N	-2	3	456.524	2.695	50	0		JFAAHL
COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)CCN3CCSC3=O)c2)cc1	ZINC000032815013	556502460	/nfs/dbraw/zinc/50/24/60/556502460.db2.gz	KLBQPOYKMYWOLL-UHFFFAOYSA-N	-2	3	451.526	2.699	50	0		JFAAHL
O=C([O-])CCn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc21	ZINC000036354944	569771806	/nfs/dbraw/zinc/77/18/06/569771806.db2.gz	HEIPHFZROJLNAD-DEOSSOPVSA-N	-2	3	483.496	2.927	50	0		JFAAHL
C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000102386440	569812825	/nfs/dbraw/zinc/81/28/25/569812825.db2.gz	VEYHPZKFEAXDJC-LLVKDONJSA-N	-2	3	484.559	2.509	50	0		JFAAHL
C[C@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000102386438	569812834	/nfs/dbraw/zinc/81/28/34/569812834.db2.gz	VEYHPZKFEAXDJC-NSHDSACASA-N	-2	3	484.559	2.509	50	0		JFAAHL
Cn1c2ccccc2c([C@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C(=O)[O-]	ZINC000040266776	569823217	/nfs/dbraw/zinc/82/32/17/569823217.db2.gz	KVMZGGQBTFKCTP-JOCHJYFZSA-N	-2	3	451.479	2.549	50	0		JFAAHL
CCOc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1	ZINC000170612417	569872800	/nfs/dbraw/zinc/87/28/00/569872800.db2.gz	ALOZMPPPXPSFJF-HXUWFJFHSA-N	-2	3	459.524	2.999	50	0		JFAAHL
COc1cccc(-n2c([O-])c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[n-]c2=S)c1	ZINC000001321474	194084855	/nfs/dbraw/zinc/08/48/55/194084855.db2.gz	RMEMIVLPAKLYAY-GOSISDBHSA-N	-2	3	469.519	2.550	50	0	biogenic	JFAAHL
COc1c2c(cc3c1[C@H](c1c(=O)[n-]c(=S)n(-c4ccc(C)cc4)c1[O-])N(C)CC3)OCO2	ZINC000001322867	194085128	/nfs/dbraw/zinc/08/51/28/194085128.db2.gz	QFJYIXAGLKQZRE-GOSISDBHSA-N	-2	3	453.520	2.850	50	0	biogenic	JFAAHL
COc1ccc([C@H](CC(=O)[O-])NC(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)cc1OC	ZINC000008879866	554775450	/nfs/dbraw/zinc/77/54/50/554775450.db2.gz	LEDQHAUYMMTVMY-HNNXBMFYSA-N	-2	3	473.478	2.864	50	0	biogenic	JFAAHL
CCN(CC)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O	ZINC000009680211	555407931	/nfs/dbraw/zinc/40/79/31/555407931.db2.gz	WJYYWOYRBAKDJK-UHFFFAOYSA-N	-2	3	457.508	2.582	50	0		JFAAHL
CCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-]	ZINC000009680211	555407933	/nfs/dbraw/zinc/40/79/33/555407933.db2.gz	WJYYWOYRBAKDJK-UHFFFAOYSA-N	-2	3	457.508	2.582	50	0		JFAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)CN2c3ccccc3O[C@H](C)C2=O)c1	ZINC000022196929	555884141	/nfs/dbraw/zinc/88/41/41/555884141.db2.gz	XVWALKMWZZNCED-OAHLLOKOSA-N	-2	3	497.529	2.954	50	0		JFAAHL
CC(=O)NCc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)s1	ZINC000015347823	555899652	/nfs/dbraw/zinc/89/96/52/555899652.db2.gz	QEWXCRJGYHRCOU-UHFFFAOYSA-N	-2	3	465.578	2.986	50	0		JFAAHL
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(c2ccccc2)CC1	ZINC000031817938	556407763	/nfs/dbraw/zinc/40/77/63/556407763.db2.gz	WAAJQNSGQSAXJD-QHCPKHFHSA-N	-2	3	450.495	2.919	50	0		JFAAHL
CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCC(C(N)=O)CC4)c(=O)c3c2)cc1	ZINC000008584651	562940776	/nfs/dbraw/zinc/94/07/76/562940776.db2.gz	HRQMMHRMQOAVIA-UHFFFAOYSA-N	-2	3	496.589	2.790	50	0		JFAAHL
CC(C)c1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCC(C(N)=O)CC4)c([O-])c3c2)cc1	ZINC000008584651	562940777	/nfs/dbraw/zinc/94/07/77/562940777.db2.gz	HRQMMHRMQOAVIA-UHFFFAOYSA-N	-2	3	496.589	2.790	50	0		JFAAHL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(N2CCCN(C)CC2)cc1C(=O)[O-]	ZINC000033007304	569615444	/nfs/dbraw/zinc/61/54/44/569615444.db2.gz	WDSURPBTWYPMNZ-UHFFFAOYSA-N	-2	3	453.948	2.990	50	0		JFAAHL
CCN(CCN(C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC	ZINC000064843913	569638231	/nfs/dbraw/zinc/63/82/31/569638231.db2.gz	ICDTWXSKDXWGDO-UHFFFAOYSA-N	-2	3	456.952	2.631	50	0		JFAAHL
CCN(CCN(C)C)c1ncc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1C(=O)[O-]	ZINC000035397475	569688091	/nfs/dbraw/zinc/68/80/91/569688091.db2.gz	XJLSXLIIOKERGB-UHFFFAOYSA-N	-2	3	456.952	2.631	50	0		JFAAHL
Cn1nccc1[C@H](CC(=O)N1CCN(C)CC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096113903	569733031	/nfs/dbraw/zinc/73/30/31/569733031.db2.gz	PAUFGPQXWQNTGF-SFHVURJKSA-N	-2	3	488.544	2.901	50	0	biogenic	JFAAHL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CCc3ccncc3)CC2)c2ccc(Cl)cc21	ZINC000036360426	569772565	/nfs/dbraw/zinc/77/25/65/569772565.db2.gz	CVGQHLRYGVVRLI-QFIPXVFZSA-N	-2	3	456.930	2.760	50	0		JFAAHL
Cc1ccc(C2=NN(c3nc([O-])c(CC(=O)N[C@H](C)C(=O)[O-])s3)[C@H](c3ccc(O)cc3)C2)cc1	ZINC000252494748	570082102	/nfs/dbraw/zinc/08/21/02/570082102.db2.gz	ODNWPTRWKQYMAO-UAOJZALGSA-N	-2	3	480.546	2.829	50	0		JFAAHL
COc1ccc(-n2c([O-])c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[n-]c2=S)cc1	ZINC000001321732	194085050	/nfs/dbraw/zinc/08/50/50/194085050.db2.gz	VHZVFZCKGQOXPM-GOSISDBHSA-N	-2	3	469.519	2.550	50	0	biogenic	JFAAHL
COc1c2c(cc3c1[C@H](c1c(=O)[n-]c(=S)n(-c4ccc(F)cc4)c1[O-])N(C)CC3)OCO2	ZINC000001322983	194085161	/nfs/dbraw/zinc/08/51/61/194085161.db2.gz	LORQLYXYWVKRCK-QGZVFWFLSA-N	-2	3	457.483	2.681	50	0	biogenic	JFAAHL
[O-]c1c(I)cc(I)c([O-])c1I	ZINC000004217413	194385030	/nfs/dbraw/zinc/38/50/30/194385030.db2.gz	XKFZYVWWXHCHIX-UHFFFAOYSA-N	-2	3	487.800	2.912	50	0		JFAAHL
O=C(NC1CCCC1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O	ZINC000020855024	195231982	/nfs/dbraw/zinc/23/19/82/195231982.db2.gz	SLMUMALFUJFGDE-UHFFFAOYSA-N	-2	3	469.519	2.773	50	0		JFAAHL
O=C(NC1CCCC1)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-]	ZINC000020855024	195231984	/nfs/dbraw/zinc/23/19/84/195231984.db2.gz	SLMUMALFUJFGDE-UHFFFAOYSA-N	-2	3	469.519	2.773	50	0		JFAAHL
CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(OC)ccc2OC)CC1	ZINC000058009297	195362188	/nfs/dbraw/zinc/36/21/88/195362188.db2.gz	CMCURFLGFWUNFC-UHFFFAOYSA-N	-2	3	463.556	2.735	50	0		JFAAHL
CCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1	ZINC000033259950	520618162	/nfs/dbraw/zinc/61/81/62/520618162.db2.gz	URILUQHUFDJQNH-UHFFFAOYSA-N	-2	3	488.610	2.532	50	0		JFAAHL
CCOC(=O)[C@]([N-]c1ccc(C(=O)OC)cc1)([N-]S(=O)(=O)c1ccccc1)C(F)(F)F	ZINC000002217761	554098886	/nfs/dbraw/zinc/09/88/86/554098886.db2.gz	JFRLGSQJNSONDH-SFHVURJKSA-N	-2	3	460.430	2.685	50	0		JFAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)cc1OC	ZINC000002457219	554222153	/nfs/dbraw/zinc/22/21/53/554222153.db2.gz	YJVXJEFLFBSTDW-UHFFFAOYSA-N	-2	3	478.552	2.712	50	0		JFAAHL
CSc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCOCC4)c(=O)c3c2)c1	ZINC000009680191	555407852	/nfs/dbraw/zinc/40/78/52/555407852.db2.gz	YHUOVHJONOQWOE-UHFFFAOYSA-N	-2	3	459.549	2.523	50	0		JFAAHL
CSc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCOCC4)c([O-])c3c2)c1	ZINC000009680191	555407854	/nfs/dbraw/zinc/40/78/54/555407854.db2.gz	YHUOVHJONOQWOE-UHFFFAOYSA-N	-2	3	459.549	2.523	50	0		JFAAHL
COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4cccnc4)c(=O)c3c2)c1	ZINC000020211831	555704548	/nfs/dbraw/zinc/70/45/48/555704548.db2.gz	ZQHWVDNJXNMLEQ-UHFFFAOYSA-N	-2	3	464.503	2.663	50	0		JFAAHL
COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4cccnc4)c([O-])c3c2)c1	ZINC000020211831	555704554	/nfs/dbraw/zinc/70/45/54/555704554.db2.gz	ZQHWVDNJXNMLEQ-UHFFFAOYSA-N	-2	3	464.503	2.663	50	0		JFAAHL
CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1	ZINC000032961624	556578340	/nfs/dbraw/zinc/57/83/40/556578340.db2.gz	JPUMDWGZWYJBQK-UHFFFAOYSA-N	-2	3	469.466	2.742	50	0		JFAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)cc1OC	ZINC000032985206	569608312	/nfs/dbraw/zinc/60/83/12/569608312.db2.gz	XLAQLJAMUUTBOP-UHFFFAOYSA-N	-2	3	486.550	2.503	50	0		JFAAHL
O=C1[N-]C(=O)C(=Cc2cc(I)cc(I)c2[O-])S1	ZINC000033908046	569637370	/nfs/dbraw/zinc/63/73/70/569637370.db2.gz	KLPMKZUZAWSQTB-UQCOIBPSSA-N	-2	3	473.029	2.925	50	0		JFAAHL
Cn1nccc1[C@@H](CC(=O)N1CCOCC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096115734	569734699	/nfs/dbraw/zinc/73/46/99/569734699.db2.gz	QZESTWWTPVEUSZ-QGZVFWFLSA-N	-2	3	475.501	2.986	50	0	biogenic	JFAAHL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc21	ZINC000036354318	569771658	/nfs/dbraw/zinc/77/16/58/569771658.db2.gz	YFXSEJHNBLMNQE-QHCPKHFHSA-N	-2	3	469.469	2.537	50	0		JFAAHL
COc1cccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4cc(NC(=O)CCC(=O)[O-])ccc43)CC2)c1	ZINC000036358611	569772254	/nfs/dbraw/zinc/77/22/54/569772254.db2.gz	HAZGNOOXPUQSGH-XMMPIXPASA-N	-2	3	480.521	2.928	50	0		JFAAHL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CCc3ccccn3)CC2)c2ccc(Cl)cc21	ZINC000036360452	569772551	/nfs/dbraw/zinc/77/25/51/569772551.db2.gz	WSWUJONETKBHOB-JOCHJYFZSA-N	-2	3	456.930	2.760	50	0		JFAAHL
CCOC(=O)c1[n-]n(C(=O)NC2CCCCC2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2	ZINC000100914124	569775535	/nfs/dbraw/zinc/77/55/35/569775535.db2.gz	RVNXNVYLNHKCGS-WBVHZDCISA-N	-2	3	480.443	2.840	50	0		JFAAHL
O=c1nc2n(c([O-])c1[C@@H](c1cccc3ccccc31)c1c([O-])nc3n(c1=O)CCS3)CCS2	ZINC000101469498	569798802	/nfs/dbraw/zinc/79/88/02/569798802.db2.gz	LSXSRWGEARIKLP-HNNXBMFYSA-N	-2	3	478.555	2.756	50	0		JFAAHL
O=c1c(C(c2cccc3ccccc32)c2c([O-])nc3n(c2=O)CCS3)c([O-])nc2n1CCS2	ZINC000101469498	569798803	/nfs/dbraw/zinc/79/88/03/569798803.db2.gz	LSXSRWGEARIKLP-HNNXBMFYSA-N	-2	3	478.555	2.756	50	0		JFAAHL
COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)C([O-])=C3C(=O)Nc4ccccc43)c2)cc1	ZINC000103242715	569834019	/nfs/dbraw/zinc/83/40/19/569834019.db2.gz	DQKNUDINAHVWCS-HXUWFJFHSA-N	-2	3	465.487	2.740	50	0		JFAAHL
CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1)(NC(=O)CC)C(F)(F)F	ZINC000003957237	194367154	/nfs/dbraw/zinc/36/71/54/194367154.db2.gz	QNLREGMUIGZUPP-SFHVURJKSA-N	-2	3	492.476	2.852	50	0		JFAAHL
CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(OC)ccc1OC	ZINC000033253981	521042374	/nfs/dbraw/zinc/04/23/74/521042374.db2.gz	TWKFUNLTODCNLY-UHFFFAOYSA-N	-2	3	451.545	2.591	50	0		JFAAHL
CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000009075409	554886766	/nfs/dbraw/zinc/88/67/66/554886766.db2.gz	CCFBMADYEMOMBJ-AEFFLSMTSA-N	-2	3	472.295	2.755	50	0		JFAAHL
NC(=O)COc1cccc(C(=O)Nc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2[O-])c1	ZINC000030650877	556368985	/nfs/dbraw/zinc/36/89/85/556368985.db2.gz	ZSBABDHVBGZHHM-UHFFFAOYSA-N	-2	3	475.910	2.963	50	0		JFAAHL
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(c4ccccc4)CC3)c2c1	ZINC000031818478	556407828	/nfs/dbraw/zinc/40/78/28/556407828.db2.gz	MMVHJRJOMUQTCU-QHCPKHFHSA-N	-2	3	450.495	2.919	50	0		JFAAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC[C@@H]4CCCO4)c(=O)c3c2)cc1	ZINC000008584635	562940714	/nfs/dbraw/zinc/94/07/14/562940714.db2.gz	CUCGYEQXXYXEJV-KRWDZBQOSA-N	-2	3	471.535	2.636	50	0		JFAAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC[C@@H]4CCCO4)c([O-])c3c2)cc1	ZINC000008584635	562940715	/nfs/dbraw/zinc/94/07/15/562940715.db2.gz	CUCGYEQXXYXEJV-KRWDZBQOSA-N	-2	3	471.535	2.636	50	0		JFAAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC[C@H]4CCCO4)c(=O)c3c2)cc1	ZINC000008584631	562940772	/nfs/dbraw/zinc/94/07/72/562940772.db2.gz	INIOSSWKOUNUQX-QGZVFWFLSA-N	-2	3	455.536	2.800	50	0		JFAAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC[C@H]4CCCO4)c([O-])c3c2)cc1	ZINC000008584631	562940773	/nfs/dbraw/zinc/94/07/73/562940773.db2.gz	INIOSSWKOUNUQX-QGZVFWFLSA-N	-2	3	455.536	2.800	50	0		JFAAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000032985257	569608279	/nfs/dbraw/zinc/60/82/79/569608279.db2.gz	PHCVZHPUVIUOKQ-UHFFFAOYSA-N	-2	3	470.551	2.884	50	0		JFAAHL
CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000032985285	569608469	/nfs/dbraw/zinc/60/84/69/569608469.db2.gz	BVTGIGLNZSHEBR-UHFFFAOYSA-N	-2	3	468.535	2.688	50	0		JFAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)cc2C(=O)[O-])cc1	ZINC000033006898	569615082	/nfs/dbraw/zinc/61/50/82/569615082.db2.gz	SQWAYWIPRQDGMZ-UHFFFAOYSA-N	-2	3	468.535	2.916	50	0		JFAAHL
O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(Cc4ccccc4)CC3)c2c1	ZINC000036354372	569771684	/nfs/dbraw/zinc/77/16/84/569771684.db2.gz	HNFQKRLUYSHAEV-HCXLOTKHSA-N	-2	3	462.506	2.691	50	0		JFAAHL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CCc3ccncc3)CC2)c2ccc(Cl)cc21	ZINC000036360427	569772517	/nfs/dbraw/zinc/77/25/17/569772517.db2.gz	CVGQHLRYGVVRLI-JOCHJYFZSA-N	-2	3	456.930	2.760	50	0		JFAAHL
O=c1nc2n(c([O-])c1[C@H](c1cccc3ccccc31)c1c([O-])nc3n(c1=O)CCS3)CCS2	ZINC000101469499	569798868	/nfs/dbraw/zinc/79/88/68/569798868.db2.gz	LSXSRWGEARIKLP-OAHLLOKOSA-N	-2	3	478.555	2.756	50	0		JFAAHL
O=c1c(C(c2cccc3ccccc32)c2c([O-])nc3n(c2=O)CCS3)c([O-])nc2n1CCS2	ZINC000101469499	569798869	/nfs/dbraw/zinc/79/88/69/569798869.db2.gz	LSXSRWGEARIKLP-OAHLLOKOSA-N	-2	3	478.555	2.756	50	0		JFAAHL
Cc1ccc(C2=NN(c3nc([O-])c(CC(=O)N[C@@H](C)C(=O)[O-])s3)[C@H](c3ccc(O)cc3)C2)cc1	ZINC000252494746	570082148	/nfs/dbraw/zinc/08/21/48/570082148.db2.gz	ODNWPTRWKQYMAO-GKCIPKSASA-N	-2	3	480.546	2.829	50	0		JFAAHL
COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccc(C(=O)[O-])c3)cc2)cc1	ZINC000003298583	194271444	/nfs/dbraw/zinc/27/14/44/194271444.db2.gz	CWAGXDACWXJOBC-UHFFFAOYSA-N	-3	3	462.505	2.995	50	0		JFAAHL
CCCC(=O)N[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)(C(=O)OCC)C(F)(F)F	ZINC000003957229	194367325	/nfs/dbraw/zinc/36/73/25/194367325.db2.gz	MNOGMFLPLKYZKH-SFHVURJKSA-N	-2	3	492.476	2.934	50	0		JFAAHL
Cc1cccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)(C)C)CC3)c(C(=O)[O-])c2)c1	ZINC000033253216	524807122	/nfs/dbraw/zinc/80/71/22/524807122.db2.gz	HBIIPDJVRKTMCO-UHFFFAOYSA-N	-2	3	488.610	2.531	50	0		JFAAHL
CCOC(=O)c1ccc2nc(NC(=O)CSc3nc([O-])c(-c4ccccc4)c(=O)[n-]3)sc2c1	ZINC000008854082	554749792	/nfs/dbraw/zinc/74/97/92/554749792.db2.gz	GIERRJVQQQJDIC-UHFFFAOYSA-N	-2	3	482.543	2.941	50	0		JFAAHL
CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000009075408	554886770	/nfs/dbraw/zinc/88/67/70/554886770.db2.gz	CCFBMADYEMOMBJ-WMZOPIPTSA-N	-2	3	472.295	2.755	50	0		JFAAHL
CCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O	ZINC000009680208	555407686	/nfs/dbraw/zinc/40/76/86/555407686.db2.gz	RANLUSXUXHESEJ-UHFFFAOYSA-N	-2	3	457.508	2.630	50	0		JFAAHL
CCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-]	ZINC000009680208	555407689	/nfs/dbraw/zinc/40/76/89/555407689.db2.gz	RANLUSXUXHESEJ-UHFFFAOYSA-N	-2	3	457.508	2.630	50	0		JFAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(OC(F)(F)F)cc1	ZINC000010342340	555693833	/nfs/dbraw/zinc/69/38/33/555693833.db2.gz	NKCWGQKGLWZREV-UHFFFAOYSA-N	-2	3	474.442	2.977	50	0		JFAAHL
COc1ccc(C(=O)[N-]N2C(=O)NC3(CCCCC3)C2=O)cc1S(=O)(=O)[N-]c1ccc(C)cc1	ZINC000012557122	556044290	/nfs/dbraw/zinc/04/42/90/556044290.db2.gz	NJMMBZQUTJCTHE-UHFFFAOYSA-N	-2	3	486.550	2.704	50	0		JFAAHL
COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]CC(F)(F)F)cc2)c1	ZINC000026535286	556256426	/nfs/dbraw/zinc/25/64/26/556256426.db2.gz	YOCZAZWBWBFUBA-UHFFFAOYSA-N	-2	3	486.877	2.768	50	0		JFAAHL
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ccccc4)CC3)c2c1	ZINC000031818473	556407736	/nfs/dbraw/zinc/40/77/36/556407736.db2.gz	MMVHJRJOMUQTCU-HSZRJFAPSA-N	-2	3	450.495	2.919	50	0		JFAAHL
CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])CC1	ZINC000032961622	556578529	/nfs/dbraw/zinc/57/85/29/556578529.db2.gz	RCKNLOFPVCGYPR-UHFFFAOYSA-N	-2	3	465.503	2.912	50	0		JFAAHL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N1CCC(CCN2CCOCC2)CC1	ZINC000035397748	569688296	/nfs/dbraw/zinc/68/82/96/569688296.db2.gz	URBVIQPLPGSXTR-UHFFFAOYSA-N	-2	3	492.573	2.658	50	0		JFAAHL
O=C([O-])/C=C/C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(Cc2ccccc2)CC1	ZINC000036352826	569771396	/nfs/dbraw/zinc/77/13/96/569771396.db2.gz	VOBCVHIFNRBGJW-KDLSMAQYSA-N	-2	3	462.506	2.691	50	0		JFAAHL
COc1cccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4ccc(NC(=O)CCC(=O)[O-])cc43)CC2)c1	ZINC000036355048	569771799	/nfs/dbraw/zinc/77/17/99/569771799.db2.gz	FUOJVSKFYMCTSH-XMMPIXPASA-N	-2	3	480.521	2.928	50	0		JFAAHL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccccn3)CC2)c2ccc(Br)cc21	ZINC000036359578	569772413	/nfs/dbraw/zinc/77/24/13/569772413.db2.gz	OJWLDIFPTZYIEO-NRFANRHFSA-N	-2	3	487.354	2.827	50	0		JFAAHL
COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)C([O-])=C3C(=O)Nc4ccccc43)c2)cc1	ZINC000103242718	569834022	/nfs/dbraw/zinc/83/40/22/569834022.db2.gz	DQKNUDINAHVWCS-FQEVSTJZSA-N	-2	3	465.487	2.740	50	0		JFAAHL
COc1cc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@@H]2CCOC(C)(C)C2)ccc1OCC(=O)[O-]	ZINC000218166883	569882951	/nfs/dbraw/zinc/88/29/51/569882951.db2.gz	OLWJIJLMSRDURX-BFUOFWGJSA-N	-2	3	477.539	2.553	50	0		JFAAHL
COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@@H]2CCOC(C)(C)C2)ccc1OCC(=O)[O-]	ZINC000218166800	569882978	/nfs/dbraw/zinc/88/29/78/569882978.db2.gz	OLWJIJLMSRDURX-YJYMSZOUSA-N	-2	3	477.539	2.553	50	0		JFAAHL
O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccccc1O)c1c([O-])c2ccc([O-])cc2oc1=O	ZINC000248011047	570072730	/nfs/dbraw/zinc/07/27/30/570072730.db2.gz	VSVOKBSLZNMNRF-WKCHPHFGSA-N	-4	3	460.394	2.723	50	0	biogenic	JFAAHL
O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1	ZINC000012686845	195086379	/nfs/dbraw/zinc/08/63/79/195086379.db2.gz	SIUWQBZSXPRRKV-UHFFFAOYSA-N	-2	3	460.487	2.526	50	0		JFAAHL
CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1	ZINC000058009396	195362238	/nfs/dbraw/zinc/36/22/38/195362238.db2.gz	RXWGKYKTQDMISM-UHFFFAOYSA-N	-2	3	453.948	2.990	50	0		JFAAHL
CCOC(=O)[C@]([O-])(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1)C(F)(F)F	ZINC000004208920	521349198	/nfs/dbraw/zinc/34/91/98/521349198.db2.gz	YJCAURZMWREMKW-LJQANCHMSA-N	-2	3	490.456	2.827	50	0		JFAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)cc1	ZINC000033253020	525084314	/nfs/dbraw/zinc/08/43/14/525084314.db2.gz	BGSKYUOSZIOWDH-UHFFFAOYSA-N	-2	3	468.535	2.916	50	0		JFAAHL
Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036357522	527293352	/nfs/dbraw/zinc/29/33/52/527293352.db2.gz	VUMRFZAPTXSREQ-QFIPXVFZSA-N	-2	3	451.479	2.549	50	0		JFAAHL
Cc1c([O-])ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc12	ZINC000002132155	554060585	/nfs/dbraw/zinc/06/05/85/554060585.db2.gz	YXOYPTDLXBUUEB-IBGZPJMESA-N	-2	3	450.447	2.657	50	0	biogenic	JFAAHL
O=C1[N-]C(=O)C(=Cc2cc(I)cc(I)c2[O-])S1	ZINC000008435509	554587675	/nfs/dbraw/zinc/58/76/75/554587675.db2.gz	KLPMKZUZAWSQTB-FARCUNLSSA-N	-2	3	473.029	2.925	50	0		JFAAHL
COc1ccc([C@@H](CC(=O)[O-])NC(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)cc1OC	ZINC000008879869	554775437	/nfs/dbraw/zinc/77/54/37/554775437.db2.gz	LEDQHAUYMMTVMY-OAHLLOKOSA-N	-2	3	473.478	2.864	50	0	biogenic	JFAAHL
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C(=O)Nc3ccc(OC)cc3)c([O-])c2)cc1	ZINC000009503279	555288177	/nfs/dbraw/zinc/28/81/77/555288177.db2.gz	FFKSSNASMANPSY-UHFFFAOYSA-N	-2	3	471.491	2.787	50	0		JFAAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCN(CC)CC4)c(=O)c3c2)cc1	ZINC000020211874	555704458	/nfs/dbraw/zinc/70/44/58/555704458.db2.gz	PZCPPTPSICLRNL-UHFFFAOYSA-N	-2	3	468.579	2.669	50	0		JFAAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCN(CC)CC4)c([O-])c3c2)cc1	ZINC000020211874	555704464	/nfs/dbraw/zinc/70/44/64/555704464.db2.gz	PZCPPTPSICLRNL-UHFFFAOYSA-N	-2	3	468.579	2.669	50	0		JFAAHL
CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCN(C)CC4)c(=O)c3c2)cc1	ZINC000020211976	555704925	/nfs/dbraw/zinc/70/49/25/555704925.db2.gz	AJLQBJXTQKFDJN-UHFFFAOYSA-N	-2	3	468.579	2.840	50	0		JFAAHL
CC(C)c1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCN(C)CC4)c([O-])c3c2)cc1	ZINC000020211976	555704928	/nfs/dbraw/zinc/70/49/28/555704928.db2.gz	AJLQBJXTQKFDJN-UHFFFAOYSA-N	-2	3	468.579	2.840	50	0		JFAAHL
CCOc1ccccc1C(=O)NCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-]	ZINC000022196875	555884255	/nfs/dbraw/zinc/88/42/55/555884255.db2.gz	BRRUCJCLGMFGKM-UHFFFAOYSA-N	-2	3	499.545	2.969	50	0		JFAAHL
O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cccc(-c2nnn[n-]2)c1	ZINC000012561018	556053852	/nfs/dbraw/zinc/05/38/52/556053852.db2.gz	JXTQYZHDCHNQPK-UHFFFAOYSA-N	-2	3	478.490	2.691	50	0		JFAAHL
COc1ccccc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000031818961	556408074	/nfs/dbraw/zinc/40/80/74/556408074.db2.gz	DVZYZFBWKXNGPA-XMMPIXPASA-N	-2	3	480.521	2.928	50	0		JFAAHL
C[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)c([N-]S(C)(=O)=O)c1	ZINC000032909870	556533115	/nfs/dbraw/zinc/53/31/15/556533115.db2.gz	RUBNWJZKGHRMNI-VIFPVBQESA-N	-2	3	484.358	2.810	50	0		JFAAHL
CCCCN(C)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O	ZINC000006181540	569588779	/nfs/dbraw/zinc/58/87/79/569588779.db2.gz	ZNYIJXQUAXGGKB-UHFFFAOYSA-N	-2	3	471.535	2.972	50	0		JFAAHL
CCCCN(C)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-]	ZINC000006181540	569588780	/nfs/dbraw/zinc/58/87/80/569588780.db2.gz	ZNYIJXQUAXGGKB-UHFFFAOYSA-N	-2	3	471.535	2.972	50	0		JFAAHL
COc1cccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4ccc(NC(=O)CCC(=O)[O-])cc43)CC2)c1	ZINC000036355046	569771776	/nfs/dbraw/zinc/77/17/76/569771776.db2.gz	FUOJVSKFYMCTSH-DEOSSOPVSA-N	-2	3	480.521	2.928	50	0		JFAAHL
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(c3ccccc3OC)CC1)cn2CC(=O)[O-]	ZINC000036357354	569771928	/nfs/dbraw/zinc/77/19/28/569771928.db2.gz	LJPBIJQSESMFQD-HSZRJFAPSA-N	-2	3	453.495	2.691	50	0		JFAAHL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3cccnc3)CC2)c2ccc(Br)cc21	ZINC000036365181	569772798	/nfs/dbraw/zinc/77/27/98/569772798.db2.gz	MUMJZETWWYXZQU-OAQYLSRUSA-N	-2	3	487.354	2.827	50	0		JFAAHL
Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C(=O)[O-])cc21	ZINC000036364914	569772866	/nfs/dbraw/zinc/77/28/66/569772866.db2.gz	JDYDLVVRZPZFBH-JOCHJYFZSA-N	-2	3	451.479	2.549	50	0		JFAAHL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccncc3)CC2)c2ccc(Br)cc21	ZINC000036366796	569772982	/nfs/dbraw/zinc/77/29/82/569772982.db2.gz	BYSKGKUCABBOLZ-NRFANRHFSA-N	-2	3	487.354	2.827	50	0		JFAAHL
COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)ccc1OCC(=O)[O-]	ZINC000218166956	569882920	/nfs/dbraw/zinc/88/29/20/569882920.db2.gz	OLWJIJLMSRDURX-DJJJIMSYSA-N	-2	3	477.539	2.553	50	0		JFAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)OCC(=O)N2CCc3ccccc32)c1	ZINC000003244126	194249616	/nfs/dbraw/zinc/24/96/16/194249616.db2.gz	XHXUXAPLIXZIFJ-UHFFFAOYSA-N	-2	3	482.514	2.948	50	0		JFAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)cc1OC	ZINC000033253026	525084620	/nfs/dbraw/zinc/08/46/20/525084620.db2.gz	UDYKXAIAGPLYKF-UHFFFAOYSA-N	-2	3	498.561	2.924	50	0		JFAAHL
O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)Nc2ncccc2[O-])c1	ZINC000012522235	527186101	/nfs/dbraw/zinc/18/61/01/527186101.db2.gz	FLABFCNMFQEZJQ-QGZVFWFLSA-N	-2	3	453.524	2.852	50	0		JFAAHL
O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccccc1O)c1c([O-])c2ccc([O-])cc2oc1=O	ZINC000002099637	554041998	/nfs/dbraw/zinc/04/19/98/554041998.db2.gz	VSVOKBSLZNMNRF-NHCUHLMSSA-N	-4	3	460.394	2.723	50	0	biogenic	JFAAHL
O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccccc1O)c1c([O-])c2ccc([O-])cc2oc1=O	ZINC000002099632	554042036	/nfs/dbraw/zinc/04/20/36/554042036.db2.gz	VSVOKBSLZNMNRF-SFTDATJTSA-N	-4	3	460.394	2.723	50	0	biogenic	JFAAHL
CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000008771289	554671250	/nfs/dbraw/zinc/67/12/50/554671250.db2.gz	RYGPBIPYYIMQGX-FUHWJXTLSA-N	-2	3	472.295	2.755	50	0		JFAAHL
Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)[N-]N3C(=O)NC4(CCCCC4)C3=O)c2)c1	ZINC000012541758	556016528	/nfs/dbraw/zinc/01/65/28/556016528.db2.gz	ZQDWSTNDBYHGMT-UHFFFAOYSA-N	-2	3	456.524	2.695	50	0		JFAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)CCNC(=O)c2ccco2)c1	ZINC000012548572	556026935	/nfs/dbraw/zinc/02/69/35/556026935.db2.gz	YBGOGMDFECHFAN-UHFFFAOYSA-N	-2	3	459.480	2.553	50	0		JFAAHL
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(c2ccccc2)CC1	ZINC000031817934	556407661	/nfs/dbraw/zinc/40/76/61/556407661.db2.gz	WAAJQNSGQSAXJD-HSZRJFAPSA-N	-2	3	450.495	2.919	50	0		JFAAHL
CSc1nc([O-])c(C(c2ccc(OC(C)C)cc2)C2C(=O)N=C(SC)NC2=O)c(=O)[n-]1	ZINC000008716672	562954752	/nfs/dbraw/zinc/95/47/52/562954752.db2.gz	LXDSQMKSZOETSR-UHFFFAOYSA-N	-2	3	462.553	2.676	50	0		JFAAHL
CSc1nc([O-])c(C(c2ccc(OC(C)C)cc2)C2C(=O)N=C(SC)[N-]C2=O)c(=O)[n-]1	ZINC000008716672	562954753	/nfs/dbraw/zinc/95/47/53/562954753.db2.gz	LXDSQMKSZOETSR-UHFFFAOYSA-N	-3	3	462.553	2.676	50	0		JFAAHL
CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000100909532	569775102	/nfs/dbraw/zinc/77/51/02/569775102.db2.gz	CCFBMADYEMOMBJ-FUHWJXTLSA-N	-2	3	472.295	2.755	50	0		JFAAHL
Cc1ccc(C2=NN(c3nc([O-])c(CC(=O)N[C@H](C)C(=O)[O-])s3)[C@@H](c3ccc(O)cc3)C2)cc1	ZINC000252494749	570082132	/nfs/dbraw/zinc/08/21/32/570082132.db2.gz	ODNWPTRWKQYMAO-XMCHAPAWSA-N	-2	3	480.546	2.829	50	0		JFAAHL
COc1c2c(cc3c1[C@H](c1c(=O)[n-]c(=S)n(Cc4ccc(F)cc4)c1[O-])N(C)CC3)OCO2	ZINC000001320195	194084017	/nfs/dbraw/zinc/08/40/17/194084017.db2.gz	PBMSVKFKXYPMSE-GOSISDBHSA-N	-2	3	471.510	2.740	50	0	biogenic	JFAAHL
O=C1N[C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1	ZINC000002382567	194160548	/nfs/dbraw/zinc/16/05/48/194160548.db2.gz	OCCPPQMHZSUDSR-QGZVFWFLSA-N	-2	3	461.849	2.876	50	0		JFAAHL
O=C1[N-][C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1	ZINC000002382567	194160551	/nfs/dbraw/zinc/16/05/51/194160551.db2.gz	OCCPPQMHZSUDSR-QGZVFWFLSA-N	-2	3	461.849	2.876	50	0		JFAAHL
CCCC(=O)N[C@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)(C(=O)OCC)C(F)(F)F	ZINC000003957233	194367231	/nfs/dbraw/zinc/36/72/31/194367231.db2.gz	MNOGMFLPLKYZKH-GOSISDBHSA-N	-2	3	492.476	2.934	50	0		JFAAHL
CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F	ZINC000004208165	521175919	/nfs/dbraw/zinc/17/59/19/521175919.db2.gz	HLMYQUGXFXWMKX-SFHVURJKSA-N	-2	3	460.430	2.818	50	0		JFAAHL
CCOC(=O)c1[n-]n(C(=O)NC2CCCCC2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2	ZINC000008782006	554679108	/nfs/dbraw/zinc/67/91/08/554679108.db2.gz	RVNXNVYLNHKCGS-RDJZCZTQSA-N	-2	3	480.443	2.840	50	0		JFAAHL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1	ZINC000013340740	555376441	/nfs/dbraw/zinc/37/64/41/555376441.db2.gz	WLRKOWNMVMFAJU-UHFFFAOYSA-N	-3	3	490.515	2.758	50	0		JFAAHL
Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[N-]N3C(=O)NC4(CCC(C)CC4)C3=O)c2)cc1	ZINC000018038598	556278683	/nfs/dbraw/zinc/27/86/83/556278683.db2.gz	QITBCYDSXJIBAK-UHFFFAOYSA-N	-2	3	470.551	2.941	50	0		JFAAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC[C@@H]4CCCO4)c(=O)c3c2)cc1	ZINC000008584630	562940654	/nfs/dbraw/zinc/94/06/54/562940654.db2.gz	INIOSSWKOUNUQX-KRWDZBQOSA-N	-2	3	455.536	2.800	50	0		JFAAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC[C@@H]4CCCO4)c([O-])c3c2)cc1	ZINC000008584630	562940655	/nfs/dbraw/zinc/94/06/55/562940655.db2.gz	INIOSSWKOUNUQX-KRWDZBQOSA-N	-2	3	455.536	2.800	50	0		JFAAHL
CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)c(C(=O)[O-])c2)CC1	ZINC000058058480	569601942	/nfs/dbraw/zinc/60/19/42/569601942.db2.gz	CFLJHUUXAWQCJS-UHFFFAOYSA-N	-2	3	454.346	2.700	50	0		JFAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)[O-])cc1	ZINC000033007157	569615479	/nfs/dbraw/zinc/61/54/79/569615479.db2.gz	DVGJOAAKCCPNOU-UHFFFAOYSA-N	-2	3	483.550	2.701	50	0		JFAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)[O-])cc32)CC1	ZINC000036353727	569771389	/nfs/dbraw/zinc/77/13/89/569771389.db2.gz	FBKKLGNUIYPGHR-FIKGOQFSSA-N	-2	3	454.527	2.537	50	0		JFAAHL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ccccn3)CC2)c2ccc(Br)cc21	ZINC000036354125	569771660	/nfs/dbraw/zinc/77/16/60/569771660.db2.gz	ZKHQFASBCCEHMF-FQEVSTJZSA-N	-2	3	473.327	2.831	50	0		JFAAHL
Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036357523	569771985	/nfs/dbraw/zinc/77/19/85/569771985.db2.gz	VUMRFZAPTXSREQ-JOCHJYFZSA-N	-2	3	451.479	2.549	50	0		JFAAHL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3cccnc3)CC2)c2ccc(Br)cc21	ZINC000036365179	569772830	/nfs/dbraw/zinc/77/28/30/569772830.db2.gz	MUMJZETWWYXZQU-NRFANRHFSA-N	-2	3	487.354	2.827	50	0		JFAAHL
Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C(=O)[O-])cc21	ZINC000036364912	569772859	/nfs/dbraw/zinc/77/28/59/569772859.db2.gz	JDYDLVVRZPZFBH-QFIPXVFZSA-N	-2	3	451.479	2.549	50	0		JFAAHL
CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000100909525	569775075	/nfs/dbraw/zinc/77/50/75/569775075.db2.gz	CCFBMADYEMOMBJ-SJLPKXTDSA-N	-2	3	472.295	2.755	50	0		JFAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)[O-])ccc32)CC1	ZINC000245255036	570059886	/nfs/dbraw/zinc/05/98/86/570059886.db2.gz	DVWWEPMISUZXGE-UEXGIBASSA-N	-2	3	454.527	2.537	50	0		JFAAHL
Cc1ccc(C2=NN(c3nc([O-])c(CC(=O)N[C@@H](C)C(=O)[O-])s3)[C@@H](c3ccc(O)cc3)C2)cc1	ZINC000252494747	570082125	/nfs/dbraw/zinc/08/21/25/570082125.db2.gz	ODNWPTRWKQYMAO-KPOBHBOGSA-N	-2	3	480.546	2.829	50	0		JFAAHL
COc1c2c(cc3c1[C@@H](c1c(=O)[n-]c(=S)n(-c4cccc(C)c4)c1[O-])N(C)CC3)OCO2	ZINC000001322954	194085228	/nfs/dbraw/zinc/08/52/28/194085228.db2.gz	UCYDJWXCZOUPEJ-SFHVURJKSA-N	-2	3	453.520	2.850	50	0	biogenic	JFAAHL
Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[N-]N2C(=O)NC3(CCCCC3)C2=O)cc1	ZINC000009958846	195037643	/nfs/dbraw/zinc/03/76/43/195037643.db2.gz	YVRBPCASZXTXLN-UHFFFAOYSA-N	-2	3	456.524	2.695	50	0		JFAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[N-]N3C(=O)NC4(CCCCC4)C3=O)cc2)cc1	ZINC000009958841	195037712	/nfs/dbraw/zinc/03/77/12/195037712.db2.gz	VJHPITCRKBLINW-UHFFFAOYSA-N	-2	3	456.524	2.695	50	0		JFAAHL
CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Br)cc2)CC1	ZINC000058009221	195361859	/nfs/dbraw/zinc/36/18/59/195361859.db2.gz	CXFFZKUDFJGEOK-UHFFFAOYSA-N	-2	3	454.346	2.700	50	0		JFAAHL
CCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1	ZINC000033253166	520617117	/nfs/dbraw/zinc/61/71/17/520617117.db2.gz	YATKEXLZQMQNPG-UHFFFAOYSA-N	-2	3	488.610	2.532	50	0		JFAAHL
CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1)C(F)(F)F	ZINC000004208919	521176380	/nfs/dbraw/zinc/17/63/80/521176380.db2.gz	YJCAURZMWREMKW-IBGZPJMESA-N	-2	3	490.456	2.827	50	0		JFAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(C(N)=O)CC3)c(C(=O)[O-])c2)cc1Cl	ZINC000033253529	525082970	/nfs/dbraw/zinc/08/29/70/525082970.db2.gz	OMKNQIPULRUJBJ-UHFFFAOYSA-N	-2	3	467.931	2.549	50	0		JFAAHL
Cc1c([O-])ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc12	ZINC000002132157	554060510	/nfs/dbraw/zinc/06/05/10/554060510.db2.gz	YXOYPTDLXBUUEB-LJQANCHMSA-N	-2	3	450.447	2.657	50	0	biogenic	JFAAHL
COc1ccc([N-]S(=O)(=O)c2cc(OC)c(OC)cc2Br)cc1[N-]S(C)(=O)=O	ZINC000023016073	556000162	/nfs/dbraw/zinc/00/01/62/556000162.db2.gz	ZNBXOXVDTIRNQN-UHFFFAOYSA-N	-2	3	495.373	2.647	50	0		JFAAHL
CN(Cc1ccco1)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O	ZINC000006181539	562937126	/nfs/dbraw/zinc/93/71/26/562937126.db2.gz	GJXZPITVJWGLGS-UHFFFAOYSA-N	-2	3	495.513	2.965	50	0		JFAAHL
CN(Cc1ccco1)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-]	ZINC000006181539	562937127	/nfs/dbraw/zinc/93/71/27/562937127.db2.gz	GJXZPITVJWGLGS-UHFFFAOYSA-N	-2	3	495.513	2.965	50	0		JFAAHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000008576338	562939666	/nfs/dbraw/zinc/93/96/66/562939666.db2.gz	SZCFAPDXBAOJLG-UHFFFAOYSA-N	-2	3	452.539	2.568	50	0		JFAAHL
O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2)cnc1N1CCC(CCN2CCOCC2)CC1	ZINC000035397754	569688221	/nfs/dbraw/zinc/68/82/21/569688221.db2.gz	GNVNJAOTRKSZSW-UHFFFAOYSA-N	-2	3	492.573	2.658	50	0		JFAAHL
Cc1cccc(S(=O)(=O)[N-]c2cnc(N3CCC(CCN4CCOCC4)CC3)c(C(=O)[O-])c2)c1	ZINC000035397756	569688229	/nfs/dbraw/zinc/68/82/29/569688229.db2.gz	IQZBZPXRJNSYPJ-UHFFFAOYSA-N	-2	3	488.610	2.828	50	0		JFAAHL
Cn1nccc1[C@@H](CC(=O)N1CCN(C)CC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096113902	569733023	/nfs/dbraw/zinc/73/30/23/569733023.db2.gz	PAUFGPQXWQNTGF-GOSISDBHSA-N	-2	3	488.544	2.901	50	0	biogenic	JFAAHL
CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc(NC(=O)c3cnoc3C)cc2[O-])c1	ZINC000040156173	569821222	/nfs/dbraw/zinc/82/12/22/569821222.db2.gz	QTYOAISTXWLJNE-UHFFFAOYSA-N	-2	3	488.522	2.929	50	0		JFAAHL
COc1c2c(cc3c1[C@H](c1c(=O)[n-]c(=S)n(CCc4ccccc4)c1[O-])N(C)CC3)OCO2	ZINC000001318044	194083919	/nfs/dbraw/zinc/08/39/19/194083919.db2.gz	ABCHSLZINAHDJH-LJQANCHMSA-N	-2	3	467.547	2.795	50	0	biogenic	JFAAHL
COc1c2c(cc3c1[C@@H](c1c(=O)[n-]c(=S)n(-c4ccc(C)cc4)c1[O-])N(C)CC3)OCO2	ZINC000001322868	194085068	/nfs/dbraw/zinc/08/50/68/194085068.db2.gz	QFJYIXAGLKQZRE-SFHVURJKSA-N	-2	3	453.520	2.850	50	0	biogenic	JFAAHL
CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)(NC(=O)CC)C(F)(F)F	ZINC000004001716	194368474	/nfs/dbraw/zinc/36/84/74/194368474.db2.gz	PPOVLKKQAOYTDT-KRWDZBQOSA-N	-2	3	478.449	2.544	50	0		JFAAHL
CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])C1	ZINC000033253388	521121555	/nfs/dbraw/zinc/12/15/55/521121555.db2.gz	RSZFKJCHGDBNON-OAHLLOKOSA-N	-2	3	492.550	2.982	50	0		JFAAHL
CCOC(=O)[C@]([O-])(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F	ZINC000004208166	521349840	/nfs/dbraw/zinc/34/98/40/521349840.db2.gz	HLMYQUGXFXWMKX-GOSISDBHSA-N	-2	3	460.430	2.818	50	0		JFAAHL
COc1ccc(C2(CNC(=O)Cc3c(C)c4c([O-])cc([O-])cc4oc3=O)CCOCC2)cc1	ZINC000008765231	554665830	/nfs/dbraw/zinc/66/58/30/554665830.db2.gz	AWACBKZISYUTBZ-UHFFFAOYSA-N	-2	3	453.491	2.928	50	0	biogenic	JFAAHL
COc1ccc(OC)c(-n2c([O-])c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[n-]c2=S)c1	ZINC000008837385	554738410	/nfs/dbraw/zinc/73/84/10/554738410.db2.gz	ZCGVTLFYNAAWTF-LJQANCHMSA-N	-2	3	499.545	2.559	50	0	biogenic	JFAAHL
CC[C@@H](C)NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O	ZINC000013365892	555388742	/nfs/dbraw/zinc/38/87/42/555388742.db2.gz	PSSYNLSPKHRUQS-CYBMUJFWSA-N	-2	3	457.508	2.628	50	0		JFAAHL
CC[C@@H](C)NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-]	ZINC000013365892	555388747	/nfs/dbraw/zinc/38/87/47/555388747.db2.gz	PSSYNLSPKHRUQS-CYBMUJFWSA-N	-2	3	457.508	2.628	50	0		JFAAHL
CC[C@H](C)NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O	ZINC000013365895	555388842	/nfs/dbraw/zinc/38/88/42/555388842.db2.gz	PSSYNLSPKHRUQS-ZDUSSCGKSA-N	-2	3	457.508	2.628	50	0		JFAAHL
CC[C@H](C)NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-]	ZINC000013365895	555388845	/nfs/dbraw/zinc/38/88/45/555388845.db2.gz	PSSYNLSPKHRUQS-ZDUSSCGKSA-N	-2	3	457.508	2.628	50	0		JFAAHL
CCOCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(OCC)cc3)cc2c1=O	ZINC000009680111	555407180	/nfs/dbraw/zinc/40/71/80/555407180.db2.gz	BSQSOLSFSHDWGP-UHFFFAOYSA-N	-2	3	473.551	2.884	50	0		JFAAHL
CCOCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(OCC)cc3)cc2c1[O-]	ZINC000009680111	555407183	/nfs/dbraw/zinc/40/71/83/555407183.db2.gz	BSQSOLSFSHDWGP-UHFFFAOYSA-N	-2	3	473.551	2.884	50	0		JFAAHL
COCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1=O	ZINC000009680181	555407827	/nfs/dbraw/zinc/40/78/27/555407827.db2.gz	IUCDOZRJLRJYTC-UHFFFAOYSA-N	-2	3	461.565	2.817	50	0		JFAAHL
COCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1[O-]	ZINC000009680181	555407830	/nfs/dbraw/zinc/40/78/30/555407830.db2.gz	IUCDOZRJLRJYTC-UHFFFAOYSA-N	-2	3	461.565	2.817	50	0		JFAAHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCOCC3)c(=O)c2c1	ZINC000009833910	555536682	/nfs/dbraw/zinc/53/66/82/555536682.db2.gz	JMOYSQMTNLWKQI-UHFFFAOYSA-N	-2	3	461.927	2.763	50	0		JFAAHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)N3CCOCC3)c([O-])c2c1	ZINC000009833910	555536684	/nfs/dbraw/zinc/53/66/84/555536684.db2.gz	JMOYSQMTNLWKQI-UHFFFAOYSA-N	-2	3	461.927	2.763	50	0		JFAAHL
O=C([N-]c1nnc(CCOCCc2nnc([N-]C(=O)c3ccco3)s2)s1)c1ccco1	ZINC000023549948	556077789	/nfs/dbraw/zinc/07/77/89/556077789.db2.gz	BXTJWLIJSZBVTP-UHFFFAOYSA-N	-2	3	460.497	2.882	50	0		JFAAHL
O=C([O-])c1cc(N2CCCN(c3ncccn3)CC2)ccc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000033007141	569615476	/nfs/dbraw/zinc/61/54/76/569615476.db2.gz	BRAUAWMMADDGAN-UHFFFAOYSA-N	-2	3	471.514	2.831	50	0		JFAAHL
O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(Cc4ccccc4)CC3)c2c1	ZINC000036354371	569771656	/nfs/dbraw/zinc/77/16/56/569771656.db2.gz	HNFQKRLUYSHAEV-KDLSMAQYSA-N	-2	3	462.506	2.691	50	0		JFAAHL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc21	ZINC000036354319	569771679	/nfs/dbraw/zinc/77/16/79/569771679.db2.gz	YFXSEJHNBLMNQE-HSZRJFAPSA-N	-2	3	469.469	2.537	50	0		JFAAHL
O=C([O-])CCn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc21	ZINC000036354946	569771826	/nfs/dbraw/zinc/77/18/26/569771826.db2.gz	HEIPHFZROJLNAD-XMMPIXPASA-N	-2	3	483.496	2.927	50	0		JFAAHL
CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000100942841	569777014	/nfs/dbraw/zinc/77/70/14/569777014.db2.gz	RYGPBIPYYIMQGX-WMZOPIPTSA-N	-2	3	472.295	2.755	50	0		JFAAHL