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-])c1cccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cccc(C(=O)[O-])c4)cc3)cc2)c1	ZINC000001433761	194120116	/nfs/dbraw/zinc/12/01/16/194120116.db2.gz	FRXZGWGGZFNAJL-UHFFFAOYSA-N	-2	0	496.475	5.380	50	0		JKAARL
O=C([O-])[C@H](Sc1nc2ccccc2nc1S[C@@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000001908982	194155027	/nfs/dbraw/zinc/15/50/27/194155027.db2.gz	GEZJUJLDFZZQPG-WOJBJXKFSA-N	-2	0	462.552	5.466	50	0		JKAARL
CC[C@](C)(Oc1ccc(C2(c3ccc(O[C@@](C)(CC)C(=O)[O-])cc3)CCCCC2)cc1)C(=O)[O-]	ZINC000003872097	194365566	/nfs/dbraw/zinc/36/55/66/194365566.db2.gz	BMOVQUBVGICXQN-SVBPBHIXSA-N	-2	0	468.590	6.201	50	0	world	JKAARL
O=C([O-])c1ccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1	ZINC000000847821	553796979	/nfs/dbraw/zinc/79/69/79/553796979.db2.gz	ZICHYZBHTOTAQG-UHFFFAOYSA-N	-2	0	496.475	5.380	50	0		JKAARL
O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1	ZINC000002637453	554257860	/nfs/dbraw/zinc/25/78/60/554257860.db2.gz	BRHPWASMOCYTIV-UHFFFAOYSA-N	-2	0	498.866	5.110	50	0		JKAARL
CCCOc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000009972686	555572585	/nfs/dbraw/zinc/57/25/85/555572585.db2.gz	MPCBFOUYUJZQHO-UHFFFAOYSA-N	-2	0	470.477	5.280	50	0		JKAARL
O=c1oc2ccccc2c([O-])c1C(c1ccc(C(F)(F)F)cc1)c1c([O-])c2ccccc2oc1=O	ZINC000009972769	555572591	/nfs/dbraw/zinc/57/25/91/555572591.db2.gz	KMCXXVVCNKMMDN-UHFFFAOYSA-N	-2	0	480.394	5.510	50	0		JKAARL
CCCCN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccccc1Cl	ZINC000032971202	569603704	/nfs/dbraw/zinc/60/37/04/569603704.db2.gz	UXJARVCVVVEBGO-UHFFFAOYSA-N	-2	0	472.994	5.646	50	0		JKAARL
COc1cccc(C(c2c([O-])c3cc(C)ccc3oc2=O)c2c([O-])c3cc(C)ccc3oc2=O)c1	ZINC000035401810	569691117	/nfs/dbraw/zinc/69/11/17/569691117.db2.gz	GZEAOXASDJBGFF-UHFFFAOYSA-N	-2	0	470.477	5.116	50	0		JKAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1	ZINC000100040407	569751831	/nfs/dbraw/zinc/75/18/31/569751831.db2.gz	VBLOCTJPDSKFSW-UHFFFAOYSA-N	-2	0	470.960	5.920	50	0		JKAARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc(O)c1	ZINC000100503556	569762947	/nfs/dbraw/zinc/76/29/47/569762947.db2.gz	MHQATLOBZQMIKT-XNMGPUDCSA-N	-2	0	480.568	5.380	50	0		JKAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc(F)c1	ZINC000100619552	569765664	/nfs/dbraw/zinc/76/56/64/569765664.db2.gz	XTOXUSFRPNMWAC-UHFFFAOYSA-N	-2	0	454.505	5.405	50	0		JKAARL
CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccccc2)c1=O	ZINC000100708485	569767345	/nfs/dbraw/zinc/76/73/45/569767345.db2.gz	SPYICUVONDDKNX-UHFFFAOYSA-N	-2	0	452.643	6.448	50	0		JKAARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1	ZINC000102572514	569814354	/nfs/dbraw/zinc/81/43/54/569814354.db2.gz	IQMCXQXHRSJHGR-NSOVKSMOSA-N	-2	0	492.623	6.082	50	0		JKAARL
COc1cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1[O-]	ZINC000102759726	569821738	/nfs/dbraw/zinc/82/17/38/569821738.db2.gz	HKVMPKIOWONBOC-MPBGBICISA-N	-2	0	468.897	5.075	50	0		JKAARL
COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1[O-]	ZINC000102759735	569821903	/nfs/dbraw/zinc/82/19/03/569821903.db2.gz	HKVMPKIOWONBOC-YUNKPMOVSA-N	-2	0	468.897	5.075	50	0		JKAARL
O=C([O-])c1ccc(C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1C(=O)[O-]	ZINC000002941445	194174943	/nfs/dbraw/zinc/17/49/43/194174943.db2.gz	PIWSXCDYJZKBOA-UHFFFAOYSA-N	-2	0	479.488	5.085	50	0		JKAARL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](Sc1ccc(C(=O)[O-])cc1)[C@@H](O)CCCC(=O)[O-]	ZINC000003787144	194361714	/nfs/dbraw/zinc/36/17/14/194361714.db2.gz	PKJINWOACFYDQN-RBVMPENBSA-N	-2	0	472.647	6.657	50	0	in-vitro	JKAARL
Cc1ccc2oc(=O)c(C(c3ccc(N(C)C)cc3)c3c([O-])c4cc(C)ccc4oc3=O)c([O-])c2c1	ZINC000008450662	194451045	/nfs/dbraw/zinc/45/10/45/194451045.db2.gz	JJTVWKDUWWKHAY-UHFFFAOYSA-N	-2	0	483.520	5.174	50	0		JKAARL
CCOc1ccc(C(c2c([O-])c3ccccc3sc2=O)c2c([O-])c3ccccc3sc2=O)cc1	ZINC000004209014	520927744	/nfs/dbraw/zinc/92/77/44/520927744.db2.gz	LQAUWMRMHSYIMH-UHFFFAOYSA-N	-2	0	488.586	5.827	50	0		JKAARL
O=c1oc2ccccc2c([O-])c1C(c1ccc(Br)cc1)c1c([O-])c2ccccc2oc1=O	ZINC000008843004	527499133	/nfs/dbraw/zinc/49/91/33/527499133.db2.gz	SRDHEEJFLPNHMO-UHFFFAOYSA-N	-2	0	491.293	5.253	50	0	biogenic	JKAARL
O=c1oc2ccccc2c([O-])c1C(c1ccc(Cl)cc1Cl)c1c([O-])c2ccccc2oc1=O	ZINC000009310733	555086715	/nfs/dbraw/zinc/08/67/15/555086715.db2.gz	RJMIWDWDZZZYIZ-UHFFFAOYSA-N	-2	0	481.287	5.798	50	0		JKAARL
COc1cc(Cl)cc(C(c2c3ccccc3[nH]c2C(=O)[O-])c2c3ccccc3[nH]c2C(=O)[O-])c1O	ZINC000013153072	555359400	/nfs/dbraw/zinc/35/94/00/555359400.db2.gz	PGFVKLLDHYAFTG-UHFFFAOYSA-N	-2	0	490.899	5.593	50	0		JKAARL
O=c1sc2ccccc2c([O-])c1C(c1ccc(Cl)cc1)c1c([O-])c2ccccc2sc1=O	ZINC000009831802	555534665	/nfs/dbraw/zinc/53/46/65/555534665.db2.gz	WKQXMOLFJOXELJ-UHFFFAOYSA-N	-2	0	478.978	6.081	50	0		JKAARL
O=C([O-])c1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])c1	ZINC000013942897	555654141	/nfs/dbraw/zinc/65/41/41/555654141.db2.gz	WZANPLSGQUDERT-UHFFFAOYSA-N	-2	0	480.476	5.255	50	0		JKAARL
COc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000018179379	556298765	/nfs/dbraw/zinc/29/87/65/556298765.db2.gz	AFAQSSQQOQKNJH-UHFFFAOYSA-N	-2	0	466.541	5.275	50	0		JKAARL
COc1ccc(C(c2c([O-])c3cc(C)ccc3oc2=O)c2c([O-])c3cc(C)ccc3oc2=O)cc1	ZINC000008453187	562939461	/nfs/dbraw/zinc/93/94/61/562939461.db2.gz	YLAYIRUCODAPLS-UHFFFAOYSA-N	-2	0	470.477	5.116	50	0		JKAARL
COc1ccccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000100502618	569762944	/nfs/dbraw/zinc/76/29/44/569762944.db2.gz	YAQXNDCKXODUMB-UHFFFAOYSA-N	-2	0	466.541	5.275	50	0		JKAARL
COc1cccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c1OC	ZINC000100616999	569765704	/nfs/dbraw/zinc/76/57/04/569765704.db2.gz	ZRTMYRLALYMHGS-UHFFFAOYSA-N	-2	0	496.567	5.283	50	0		JKAARL
COc1ccc(OC)c(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c1	ZINC000100657780	569766236	/nfs/dbraw/zinc/76/62/36/569766236.db2.gz	QRBHFBWSTGSRAD-UHFFFAOYSA-N	-2	0	496.567	5.283	50	0		JKAARL
O=C(C(=C([O-])c1cccs1)C(C(=O)c1cccs1)=C([O-])c1cccs1)c1cccs1	ZINC000100697971	569767109	/nfs/dbraw/zinc/76/71/09/569767109.db2.gz	BIDSEUTYISPCCU-UHFFFAOYSA-N	-2	0	470.618	5.996	50	0		JKAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1	ZINC000100950194	569777773	/nfs/dbraw/zinc/77/77/73/569777773.db2.gz	KRKNSQVJAJITBJ-DNQXCXABSA-N	-2	0	470.960	5.501	50	0		JKAARL
CC(=O)Oc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000101591477	569801577	/nfs/dbraw/zinc/80/15/77/569801577.db2.gz	NLIUKWDAVBIWCO-UHFFFAOYSA-N	-2	0	494.551	5.192	50	0		JKAARL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccccc1	ZINC000101622811	569801931	/nfs/dbraw/zinc/80/19/31/569801931.db2.gz	HKVIDXJVCNBHQS-UKILVPOCSA-N	-2	0	472.495	5.335	50	0		JKAARL
Cc1cccc2c([O-])c(C(c3ccc(Cl)cc3)c3c([O-])c4cccc(C)c4oc3=O)c(=O)oc12	ZINC000108821047	569859666	/nfs/dbraw/zinc/85/96/66/569859666.db2.gz	ZGWDGYIQMHSMDN-UHFFFAOYSA-N	-2	0	474.896	5.761	50	0		JKAARL
O=C([O-])[C@H](Sc1nc2ccccc2nc1S[C@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000001908976	194155065	/nfs/dbraw/zinc/15/50/65/194155065.db2.gz	GEZJUJLDFZZQPG-BGYRXZFFSA-N	-2	0	462.552	5.466	50	0		JKAARL
O=C([O-])c1cc(C(=O)[O-])cc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Cl)cc2)c1	ZINC000004583877	194392491	/nfs/dbraw/zinc/39/24/91/194392491.db2.gz	QUSVDACMJIIECE-NRFANRHFSA-N	-2	0	455.297	5.746	50	0		JKAARL
CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)c2)cc1	ZINC000009720823	518591104	/nfs/dbraw/zinc/59/11/04/518591104.db2.gz	HCLJPFVORKYBCL-UHFFFAOYSA-N	-2	0	476.485	5.112	50	0		JKAARL
CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-]	ZINC000033253627	520544482	/nfs/dbraw/zinc/54/44/82/520544482.db2.gz	AEMKSJDGGXVQDC-UHFFFAOYSA-N	-2	0	474.529	5.271	50	0		JKAARL
O=C([O-])c1ccc(S(=O)(=O)Nc2cccc(C(=O)N(c3ccccc3)c3ccccc3)c2)cc1	ZINC000002416236	554195190	/nfs/dbraw/zinc/19/51/90/554195190.db2.gz	ZCTUKZAUIJVGGY-UHFFFAOYSA-N	-2	0	472.522	5.164	50	0		JKAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1F	ZINC000008454088	554599303	/nfs/dbraw/zinc/59/93/03/554599303.db2.gz	GESQOYMDSUGEPR-UHFFFAOYSA-N	-2	0	454.505	5.405	50	0		JKAARL
COC(=O)c1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000008926684	554823710	/nfs/dbraw/zinc/82/37/10/554823710.db2.gz	GNHDTFUZAQFIQB-UHFFFAOYSA-N	-2	0	494.551	5.053	50	0		JKAARL
COc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c(OC)c1	ZINC000009601231	555425738	/nfs/dbraw/zinc/42/57/38/555425738.db2.gz	JIMTZZFMKYBSCO-UHFFFAOYSA-N	-2	0	496.567	5.283	50	0		JKAARL
CC(C)COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000009973145	555573482	/nfs/dbraw/zinc/57/34/82/555573482.db2.gz	XBMBAQSGWLXRNS-UHFFFAOYSA-N	-2	0	484.504	5.526	50	0		JKAARL
CC[C@@H](C)Oc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000010131274	555635451	/nfs/dbraw/zinc/63/54/51/555635451.db2.gz	CMWPBDOWIBYTPS-MRXNPFEDSA-N	-2	0	484.504	5.668	50	0		JKAARL
CN(C)c1ccc(C(c2c3ccccc3[nH]c2C(=O)[O-])c2c3ccccc3[nH]c2C(=O)[O-])cc1	ZINC000015016916	555858306	/nfs/dbraw/zinc/85/83/06/555858306.db2.gz	CGPNJXRPIKCDMS-UHFFFAOYSA-N	-2	0	453.498	5.292	50	0		JKAARL
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000012495043	555990245	/nfs/dbraw/zinc/99/02/45/555990245.db2.gz	OINNEUNVOZHBOX-QIRCYJPOSA-N	-3	0	450.449	6.358	50	0	endogenous,in-man	JKAARL
O=c1oc2ccccc2c([O-])c1C(c1ccc(Cl)c(Cl)c1)c1c([O-])c2ccccc2oc1=O	ZINC000012561723	556055390	/nfs/dbraw/zinc/05/53/90/556055390.db2.gz	PDAOXCWNJDBJRX-UHFFFAOYSA-N	-2	0	481.287	5.798	50	0		JKAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)s2)ccc1N1CCC(Cc2ccccc2)CC1	ZINC000032962040	569602674	/nfs/dbraw/zinc/60/26/74/569602674.db2.gz	WNXAWTYOJICEOK-UHFFFAOYSA-N	-2	0	491.034	5.360	50	0		JKAARL
COc1cccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c1	ZINC000100141805	569753686	/nfs/dbraw/zinc/75/36/86/569753686.db2.gz	CWXOGTLMZSDICO-UHFFFAOYSA-N	-2	0	466.541	5.275	50	0		JKAARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl	ZINC000100500958	569762752	/nfs/dbraw/zinc/76/27/52/569762752.db2.gz	ITLOXLOWQQJSPT-AHKZPQOWSA-N	-2	0	499.014	6.327	50	0		JKAARL
CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccc(OC)cc2)c1=O	ZINC000100708562	569767365	/nfs/dbraw/zinc/76/73/65/569767365.db2.gz	JHSIVFBMFTWMJZ-UHFFFAOYSA-N	-2	0	482.669	6.457	50	0		JKAARL
O=C([O-])COc1ccc(/C=C2/CC(c3ccccc3)C/C(=C/c3ccc(OCC(=O)[O-])cc3)C2=O)cc1	ZINC000207569799	569874747	/nfs/dbraw/zinc/87/47/47/569874747.db2.gz	CKPKQPPVFGPLAE-MQDDAKQZSA-N	-2	0	498.531	5.227	50	0		JKAARL
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C(C)(C)C(=O)[O-])[C@](C)(CC(=O)[O-])[C@@H]3CC[C@]12C	ZINC000253607830	570104540	/nfs/dbraw/zinc/10/45/40/570104540.db2.gz	IEDYCIDJMALOQO-UAASHLAQSA-N	-2	0	476.742	7.899	50	0		JKAARL
O=S(c1cc(Cl)cc(Br)c1[O-])c1cc(Cl)cc(Br)c1[O-]	ZINC000003156571	194232721	/nfs/dbraw/zinc/23/27/21/194232721.db2.gz	FZMWYECWLYSGRI-UHFFFAOYSA-N	-2	0	460.958	5.096	50	0		JKAARL
O=C([O-])c1cc(C(=O)[O-])cc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(Cl)cc2)c1	ZINC000004583878	194392642	/nfs/dbraw/zinc/39/26/42/194392642.db2.gz	QUSVDACMJIIECE-OAQYLSRUSA-N	-2	0	455.297	5.746	50	0		JKAARL
CC(C)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC(Cc3ccccc3)CC2)cc1	ZINC000035479656	519838710	/nfs/dbraw/zinc/83/87/10/519838710.db2.gz	IZEZSDKOVYCLCT-UHFFFAOYSA-N	-2	0	493.629	5.163	50	0		JKAARL
O=C([O-])c1cc(-c2ccc(NC(=O)C3CCCCC3)c(C(=O)[O-])c2)ccc1NC(=O)C1CCCCC1	ZINC000008895640	526342304	/nfs/dbraw/zinc/34/23/04/526342304.db2.gz	NVOJICVJKMMLOO-UHFFFAOYSA-N	-2	0	492.572	5.788	50	0		JKAARL
O=C([O-])c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	ZINC000002399591	526381045	/nfs/dbraw/zinc/38/10/45/526381045.db2.gz	QQGVKXBTWBQFCJ-UHFFFAOYSA-N	-2	0	489.340	5.179	50	0		JKAARL
O=c1oc2ccccc2c([O-])c1C(c1ccc(OC(F)F)cc1)c1c([O-])c2ccccc2oc1=O	ZINC000013305036	527500044	/nfs/dbraw/zinc/50/00/44/527500044.db2.gz	HPJJOJXXDOJVHQ-UHFFFAOYSA-N	-2	0	478.403	5.092	50	0		JKAARL
O=C([O-])c1ccccc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)cc1	ZINC000003144401	554427306	/nfs/dbraw/zinc/42/73/06/554427306.db2.gz	GRXPCYZAZJNPCM-UHFFFAOYSA-N	-2	0	494.503	5.178	50	0		JKAARL
O=C([O-])c1ccccc1C(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)cc1	ZINC000008399105	554574211	/nfs/dbraw/zinc/57/42/11/554574211.db2.gz	DCXQKOZJGJDLKU-UHFFFAOYSA-N	-2	0	496.475	5.380	50	0		JKAARL
O=C([O-])C/C(=C\c1cccc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)c1)c1nc2ccccc2o1	ZINC000008879742	554775462	/nfs/dbraw/zinc/77/54/62/554775462.db2.gz	BOXFBIWTBKKUTH-IWGRKNQJSA-N	-2	0	480.476	6.000	50	0		JKAARL
O=C([O-])c1[nH]c2ccccc2c1C(c1c2ccccc2[nH]c1C(=O)[O-])c1c(F)cccc1Cl	ZINC000013153073	555359516	/nfs/dbraw/zinc/35/95/16/555359516.db2.gz	NZTSBRGJMKIXKW-UHFFFAOYSA-N	-2	0	462.864	6.018	50	0		JKAARL
O=C([O-])c1ccccc1NC(=O)c1ccccc1Oc1ccccc1C(=O)Nc1ccccc1C(=O)[O-]	ZINC000009678940	555402973	/nfs/dbraw/zinc/40/29/73/555402973.db2.gz	CFPKNZZCOQKSFJ-UHFFFAOYSA-N	-2	0	496.475	5.380	50	0		JKAARL
CSc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000014257506	555757144	/nfs/dbraw/zinc/75/71/44/555757144.db2.gz	UIWIWBLRIAYOKH-UHFFFAOYSA-N	-2	0	482.609	5.988	50	0		JKAARL
O=C([O-])c1[nH]c2ccccc2c1C(c1c2ccccc2[nH]c1C(=O)[O-])c1ccc(OC2CCCC2)cc1	ZINC000015016910	555858322	/nfs/dbraw/zinc/85/83/22/555858322.db2.gz	KKGAGUSVNWOWRG-UHFFFAOYSA-N	-2	0	494.547	6.547	50	0		JKAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1OC	ZINC000012546648	556022774	/nfs/dbraw/zinc/02/27/74/556022774.db2.gz	PNCCNKANOQYTBW-FPYGCLRLSA-N	-2	0	497.613	5.070	50	0		JKAARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1	ZINC000017282440	556250617	/nfs/dbraw/zinc/25/06/17/556250617.db2.gz	IQMCXQXHRSJHGR-VSGBNLITSA-N	-2	0	492.623	6.082	50	0		JKAARL
COc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC	ZINC000100065338	569752252	/nfs/dbraw/zinc/75/22/52/569752252.db2.gz	WMMYQFDQTLOUMA-UHFFFAOYSA-N	-2	0	496.567	5.283	50	0		JKAARL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccccc1	ZINC000101622816	569801937	/nfs/dbraw/zinc/80/19/37/569801937.db2.gz	HKVIDXJVCNBHQS-ILBGXUMGSA-N	-2	0	472.495	5.335	50	0		JKAARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1	ZINC000248148200	570075413	/nfs/dbraw/zinc/07/54/13/570075413.db2.gz	IQMCXQXHRSJHGR-WLNZHLEZSA-N	-2	0	492.623	6.082	50	0		JKAARL
O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c([O-])c43)o2)cc1	ZINC000253414674	570098619	/nfs/dbraw/zinc/09/86/19/570098619.db2.gz	YEGPQGXSOPUREC-LJQANCHMSA-N	-2	0	454.434	5.022	50	0	biogenic	JKAARL
O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c([O-])c43)o2)cc1	ZINC000253414673	570098653	/nfs/dbraw/zinc/09/86/53/570098653.db2.gz	YEGPQGXSOPUREC-IBGZPJMESA-N	-2	0	454.434	5.022	50	0	biogenic	JKAARL
O=S(=O)([N-]c1ccc(Oc2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1)c1cccs1	ZINC000001795872	194141926	/nfs/dbraw/zinc/14/19/26/194141926.db2.gz	BCKQLVUJGRSIMY-UHFFFAOYSA-N	-2	0	492.625	5.204	50	0		JKAARL
Cc1ccc2nc(-c3ccc([N-]S(=O)(=O)c4cc(C(=O)[O-])c(Cl)cc4Cl)cc3)sc2c1	ZINC000003231095	194245959	/nfs/dbraw/zinc/24/59/59/194245959.db2.gz	IBPYHNFVAHTZQY-UHFFFAOYSA-N	-2	0	493.393	6.078	50	0		JKAARL
CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)[O-])CC(=O)[O-])/C(C)=C\C=C(/C)C(=O)[O-]	ZINC000004994997	554484986	/nfs/dbraw/zinc/48/49/86/554484986.db2.gz	SHCXABJSXUACKU-WUTQZGRKSA-N	-3	0	486.605	5.886	50	0	in-vitro	JKAARL
CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccc(N(C)C)cc2)c1=O	ZINC000009144808	554936585	/nfs/dbraw/zinc/93/65/85/554936585.db2.gz	XEIWDCMHVPMOSU-UHFFFAOYSA-N	-2	0	495.712	5.690	50	0		JKAARL
CSc1ccc(C(c2c3ccccc3[nH]c2C(=O)[O-])c2c3ccccc3[nH]c2C(=O)[O-])cc1	ZINC000013153074	555359477	/nfs/dbraw/zinc/35/94/77/555359477.db2.gz	VSYGRLIDOWVEGS-UHFFFAOYSA-N	-2	0	456.523	5.948	50	0		JKAARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl	ZINC000013575752	555514642	/nfs/dbraw/zinc/51/46/42/555514642.db2.gz	ITLOXLOWQQJSPT-VPUSJEBWSA-N	-2	0	499.014	6.327	50	0		JKAARL
CCCCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-]	ZINC000032962152	569602861	/nfs/dbraw/zinc/60/28/61/569602861.db2.gz	PMQIMYZHCQLBME-UHFFFAOYSA-N	-2	0	479.023	5.707	50	0		JKAARL
O=C(Nc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])cc1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000096023932	569731974	/nfs/dbraw/zinc/73/19/74/569731974.db2.gz	BXCYRLWUZSCKSU-UHFFFAOYSA-N	-2	0	486.138	6.216	50	0		JKAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(N(C)C)cc1	ZINC000100028618	569751455	/nfs/dbraw/zinc/75/14/55/569751455.db2.gz	UCTIUJOLDIUMTK-UHFFFAOYSA-N	-2	0	479.584	5.332	50	0		JKAARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc(O)c1	ZINC000100503550	569762924	/nfs/dbraw/zinc/76/29/24/569762924.db2.gz	MHQATLOBZQMIKT-VPUSJEBWSA-N	-2	0	480.568	5.380	50	0		JKAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1	ZINC000100950190	569777764	/nfs/dbraw/zinc/77/77/64/569777764.db2.gz	KRKNSQVJAJITBJ-ZEQRLZLVSA-N	-2	0	470.960	5.501	50	0		JKAARL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccc(O)cc1	ZINC000100956366	569777873	/nfs/dbraw/zinc/77/78/73/569777873.db2.gz	NLOMYDBWAXDNKV-UHFFFAOYSA-N	-2	0	488.494	5.250	50	0		JKAARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1O	ZINC000100971412	569778078	/nfs/dbraw/zinc/77/80/78/569778078.db2.gz	IILMZXXOUJZTBM-MHZLTWQESA-N	-2	0	480.568	5.176	50	0		JKAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1	ZINC000248027148	570073015	/nfs/dbraw/zinc/07/30/15/570073015.db2.gz	KRKNSQVJAJITBJ-LNWKWYTESA-N	-2	0	470.960	5.501	50	0		JKAARL
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C(C)(C)C(=O)[O-])[C@](C)(CC(=O)[O-])[C@H]3CC[C@]12C	ZINC000253607829	570104537	/nfs/dbraw/zinc/10/45/37/570104537.db2.gz	IEDYCIDJMALOQO-PJANCXAISA-N	-2	0	476.742	7.899	50	0		JKAARL
O=C([O-])c1ccc(Oc2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)cc1C(=O)[O-]	ZINC000003143970	194231653	/nfs/dbraw/zinc/23/16/53/194231653.db2.gz	QJVBZDMFARXHFJ-UHFFFAOYSA-N	-2	0	467.477	5.646	50	0		JKAARL
S=c1[n-]nc(CCCCc2n[n-]c(=S)n2-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	ZINC000003620577	194341831	/nfs/dbraw/zinc/34/18/31/194341831.db2.gz	FDYAQTZPDDVWDT-UHFFFAOYSA-N	-2	0	477.446	6.045	50	0		JKAARL
O=c1sc2ccccc2c([O-])c1C(c1ccc2c(c1)OCO2)c1c(=O)sc2ccccc2c1[O-]	ZINC000009831803	194982218	/nfs/dbraw/zinc/98/22/18/194982218.db2.gz	ZEQCFZCNFPWKGI-UHFFFAOYSA-N	-2	0	488.542	5.157	50	0		JKAARL
CCN(CC)c1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000008440219	520889680	/nfs/dbraw/zinc/88/96/80/520889680.db2.gz	PSKUSRJBYZZSLD-UHFFFAOYSA-N	-2	0	483.520	5.337	50	0		JKAARL
O=C([O-])c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)[O-])cc6)nc5c4)ccc3[nH]2)cc1	ZINC000008648258	526358922	/nfs/dbraw/zinc/35/89/22/526358922.db2.gz	HKJUBTSNKWVAPN-UHFFFAOYSA-N	-2	0	474.476	5.837	50	0		JKAARL
O=c1oc2ccccc2c([O-])c1C(c1ccccc1OC(F)F)c1c([O-])c2ccccc2oc1=O	ZINC000013301862	527498945	/nfs/dbraw/zinc/49/89/45/527498945.db2.gz	MNALZKVSGJETHZ-UHFFFAOYSA-N	-2	0	478.403	5.092	50	0		JKAARL
O=C([O-])c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1	ZINC000002418305	554196550	/nfs/dbraw/zinc/19/65/50/554196550.db2.gz	ZBLPJMTTWRNYHX-UHFFFAOYSA-N	-2	0	489.340	5.179	50	0		JKAARL
COc1cc([O-])c(C(=O)c2ccccc2)cc1Cc1cc(C(=O)c2ccccc2)c([O-])cc1OC	ZINC000002568274	554236319	/nfs/dbraw/zinc/23/63/19/554236319.db2.gz	DCBNMBIOGUANTC-UHFFFAOYSA-N	-2	0	468.505	5.168	50	0		JKAARL
O=c1oc2ccccc2c([O-])c1C(c1ccccc1Br)c1c([O-])c2ccccc2oc1=O	ZINC000009973258	555573967	/nfs/dbraw/zinc/57/39/67/555573967.db2.gz	QGRZIEGWRRMGBI-UHFFFAOYSA-N	-2	0	491.293	5.253	50	0	biogenic	JKAARL
CC(C)Oc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000010130330	555634843	/nfs/dbraw/zinc/63/48/43/555634843.db2.gz	DVYZDMQGKLHHAE-UHFFFAOYSA-N	-2	0	470.477	5.278	50	0		JKAARL
O=C([O-])Cc1sc(-c2cc3ccc([O-])cc3oc2=O)nc1-c1ccc(Oc2ccccc2)cc1	ZINC000013942249	555653377	/nfs/dbraw/zinc/65/33/77/555653377.db2.gz	QJOIJIGHESTCOH-UHFFFAOYSA-N	-2	0	471.490	5.709	50	0		JKAARL
CCOc1cc(C(c2c3ccccc3[nH]c2C(=O)[O-])c2c3ccccc3[nH]c2C(=O)[O-])ccc1O	ZINC000015016931	555858339	/nfs/dbraw/zinc/85/83/39/555858339.db2.gz	RBQNOEUVEQMIGR-UHFFFAOYSA-N	-2	0	470.481	5.330	50	0		JKAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1Cl	ZINC000018250237	556316248	/nfs/dbraw/zinc/31/62/48/556316248.db2.gz	FEXIHZPNFWLXDE-UHFFFAOYSA-N	-2	0	470.960	5.920	50	0		JKAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(C)cc1	ZINC000018250247	556316348	/nfs/dbraw/zinc/31/63/48/556316348.db2.gz	PGEXUOMSSGUSLS-UHFFFAOYSA-N	-2	0	450.542	5.575	50	0		JKAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)ccc1N(Cc1ccccc1)Cc1ccccc1	ZINC000032962085	569602821	/nfs/dbraw/zinc/60/28/21/569602821.db2.gz	OCEAROZSFPCGQD-UHFFFAOYSA-N	-2	0	478.595	5.454	50	0		JKAARL
CC(C)CN(CC(C)C)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-]	ZINC000032962134	569602865	/nfs/dbraw/zinc/60/28/65/569602865.db2.gz	LABLBKQMCZOAFP-UHFFFAOYSA-N	-2	0	489.457	5.128	50	0		JKAARL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-]	ZINC000063600996	569615797	/nfs/dbraw/zinc/61/57/97/569615797.db2.gz	QHMVEZWKARKLNM-UHFFFAOYSA-N	-2	0	495.420	5.036	50	0		JKAARL
CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccccc2Cl)cc1C(=O)[O-]	ZINC000064843403	569637979	/nfs/dbraw/zinc/63/79/79/569637979.db2.gz	YGLUDARPAOMOJI-UHFFFAOYSA-N	-2	0	473.982	5.041	50	0		JKAARL
O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4cc([O-])c5c(=O)cc(-c6ccccc6)oc5c43)o2)cc1	ZINC000096113716	569732832	/nfs/dbraw/zinc/73/28/32/569732832.db2.gz	WUZXMJDIFKHKQE-SFHVURJKSA-N	-2	0	494.455	5.565	50	0	biogenic	JKAARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl	ZINC000100500960	569762735	/nfs/dbraw/zinc/76/27/35/569762735.db2.gz	ITLOXLOWQQJSPT-XNMGPUDCSA-N	-2	0	499.014	6.327	50	0		JKAARL
CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000100616998	569765712	/nfs/dbraw/zinc/76/57/12/569765712.db2.gz	SQLCTTVCCOQBHF-UHFFFAOYSA-N	-2	0	480.568	5.665	50	0		JKAARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1O	ZINC000100971415	569778066	/nfs/dbraw/zinc/77/80/66/569778066.db2.gz	IILMZXXOUJZTBM-HHHXNRCGSA-N	-2	0	480.568	5.176	50	0		JKAARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1	ZINC000102572518	569814360	/nfs/dbraw/zinc/81/43/60/569814360.db2.gz	IQMCXQXHRSJHGR-ULJKERAFSA-N	-2	0	492.623	6.082	50	0		JKAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(C(C)C)cc1	ZINC000103721203	569837416	/nfs/dbraw/zinc/83/74/16/569837416.db2.gz	XYEBEYDAJFDMNP-UHFFFAOYSA-N	-2	0	478.596	6.390	50	0		JKAARL
CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccc(OC)cc2)c1=O	ZINC000138889805	569866607	/nfs/dbraw/zinc/86/66/07/569866607.db2.gz	KOHHMHVTLOSBEE-UHFFFAOYSA-N	-2	0	482.669	5.632	50	0		JKAARL
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C(C)(C)C(=O)[O-])[C@](C)(CC(=O)[O-])[C@H]3CC[C@@]12C	ZINC000253607827	570104318	/nfs/dbraw/zinc/10/43/18/570104318.db2.gz	IEDYCIDJMALOQO-IFCXWKTMSA-N	-2	0	476.742	7.899	50	0		JKAARL
CC(C)(C)CC(C)(C)c1ccc([O-])c(S(=O)(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2[O-])c1	ZINC000001709591	194131934	/nfs/dbraw/zinc/13/19/34/194131934.db2.gz	LMTGYJHIOQZSAA-UHFFFAOYSA-N	-2	0	474.707	7.358	50	0		JKAARL
O=C([O-])c1cc(-c2ccc(NC(=O)c3ccccc3)c(C(=O)[O-])c2)ccc1NC(=O)c1ccccc1	ZINC000002924918	194170952	/nfs/dbraw/zinc/17/09/52/194170952.db2.gz	MNMABTNNPLWOIW-UHFFFAOYSA-N	-2	0	480.476	5.255	50	0		JKAARL
O=S(=O)(c1c([O-])c(Cl)cc(Cl)c1Cl)c1c([O-])c(Cl)cc(Cl)c1Cl	ZINC000003149525	194232493	/nfs/dbraw/zinc/23/24/93/194232493.db2.gz	AKUKHICVNCCQHN-UHFFFAOYSA-N	-2	0	456.945	5.851	50	0		JKAARL
O=C([O-])C(CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	ZINC000019799898	527549828	/nfs/dbraw/zinc/54/98/28/527549828.db2.gz	ZHDIDAPRJGVWQM-UHFFFAOYSA-N	-2	0	478.588	6.689	50	0		JKAARL
COc1cc(-c2ccc(Nc3ccccc3C(=O)[O-])c(OC)c2)ccc1Nc1ccccc1C(=O)[O-]	ZINC000001699287	553983746	/nfs/dbraw/zinc/98/37/46/553983746.db2.gz	IQZIRNIZQHVBMB-UHFFFAOYSA-N	-2	0	484.508	6.254	50	0	in-vivo	JKAARL
CCCCOc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000010130361	555634827	/nfs/dbraw/zinc/63/48/27/555634827.db2.gz	SBMNOCOYOAMJQH-UHFFFAOYSA-N	-2	0	484.504	5.670	50	0		JKAARL
CC[C@H](C)Oc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000010131276	555635570	/nfs/dbraw/zinc/63/55/70/555635570.db2.gz	CMWPBDOWIBYTPS-INIZCTEOSA-N	-2	0	484.504	5.668	50	0		JKAARL
O=C([O-])CSC1=NC(=Nc2ccc(Cl)cc2)C2(CCCC2)N1c1ccc(C(=O)[O-])cc1	ZINC000020123530	555655396	/nfs/dbraw/zinc/65/53/96/555655396.db2.gz	QSIQGEFSBSVMNI-UHFFFAOYSA-N	-2	0	457.939	5.075	50	0		JKAARL
CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)[O-])c(-c2ccccc2Cl)c1)C(=O)[O-]	ZINC000025976623	556239494	/nfs/dbraw/zinc/23/94/94/556239494.db2.gz	OKLZPLSGGCLHBP-UHFFFAOYSA-N	-2	0	476.997	6.547	50	0		JKAARL
O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4cc([O-])c5c(=O)cc(-c6ccccc6)oc5c43)o2)cc1	ZINC000096113717	569732891	/nfs/dbraw/zinc/73/28/91/569732891.db2.gz	WUZXMJDIFKHKQE-GOSISDBHSA-N	-2	0	494.455	5.565	50	0	biogenic	JKAARL
CC(C)c1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000100135962	569753557	/nfs/dbraw/zinc/75/35/57/569753557.db2.gz	HJFQCLUSKVFGHQ-UHFFFAOYSA-N	-2	0	454.478	5.614	50	0	biogenic,in-vitro	JKAARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl	ZINC000100500954	569762722	/nfs/dbraw/zinc/76/27/22/569762722.db2.gz	ITLOXLOWQQJSPT-BDYUSTAISA-N	-2	0	499.014	6.327	50	0		JKAARL
CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccc(N(C)C)cc2)c1=O	ZINC000100706570	569767334	/nfs/dbraw/zinc/76/73/34/569767334.db2.gz	XDTATKKUDZHFBS-UHFFFAOYSA-N	-2	0	495.712	6.514	50	0		JKAARL
COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1[O-]	ZINC000102759728	569821743	/nfs/dbraw/zinc/82/17/43/569821743.db2.gz	HKVMPKIOWONBOC-ODXCJYRJSA-N	-2	0	468.897	5.075	50	0		JKAARL
CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2cc(C(=O)C=C([O-])c3ccc(Cl)cc3)c([O-])cc12	ZINC000136410057	569864602	/nfs/dbraw/zinc/86/46/02/569864602.db2.gz	MCJABFSRSJBYTC-UHFFFAOYSA-N	-2	0	480.347	6.610	50	0		JKAARL
CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccccc2)c1=O	ZINC000138043917	569865666	/nfs/dbraw/zinc/86/56/66/569865666.db2.gz	DTBXPUURHCNTDH-UHFFFAOYSA-N	-2	0	452.643	5.624	50	0		JKAARL
CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)c1	ZINC000001436783	194120318	/nfs/dbraw/zinc/12/03/18/194120318.db2.gz	SRWMFUZZDZPWNI-UHFFFAOYSA-N	-2	0	476.485	5.112	50	0		JKAARL
O=C([O-])[C@@H](Sc1nc2ccccc2nc1S[C@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000001908971	194155008	/nfs/dbraw/zinc/15/50/08/194155008.db2.gz	GEZJUJLDFZZQPG-PMACEKPBSA-N	-2	0	462.552	5.466	50	0		JKAARL
O=C([O-])c1cc(Cc2ccc(NC(=O)c3ccccc3)c(C(=O)[O-])c2)ccc1NC(=O)c1ccccc1	ZINC000002929244	194173333	/nfs/dbraw/zinc/17/33/33/194173333.db2.gz	NFPOMEJEFHTCQD-UHFFFAOYSA-N	-2	0	494.503	5.178	50	0		JKAARL
Cc1cc(Cc2cc(Br)ccc2[O-])c(O)c(Cc2cc(Br)ccc2[O-])c1	ZINC000003082417	194224511	/nfs/dbraw/zinc/22/45/11/194224511.db2.gz	SONMFUMKMQUDPI-UHFFFAOYSA-N	-2	0	478.180	5.818	50	0		JKAARL
CC[C@@](C)(Oc1ccc(C2(c3ccc(O[C@](C)(CC)C(=O)[O-])cc3)CCCCC2)cc1)C(=O)[O-]	ZINC000003812946	194361541	/nfs/dbraw/zinc/36/15/41/194361541.db2.gz	BMOVQUBVGICXQN-KAYWLYCHSA-N	-2	0	468.590	6.201	50	0	world	JKAARL
CC[C@@](C)(Oc1ccc(C2(c3ccc(O[C@@](C)(CC)C(=O)[O-])cc3)CCCCC2)cc1)C(=O)[O-]	ZINC000003872098	194365551	/nfs/dbraw/zinc/36/55/51/194365551.db2.gz	BMOVQUBVGICXQN-MKPDMIMOSA-N	-2	0	468.590	6.201	50	0	world	JKAARL
O=C([O-])c1ccc(Oc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1C(=O)[O-]	ZINC000000828810	553789761	/nfs/dbraw/zinc/78/97/61/553789761.db2.gz	IOMGCYYDHGKWMU-UHFFFAOYSA-N	-2	0	453.450	5.795	50	0		JKAARL
O=S(=O)([N-]c1ccc(-c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1)c1cccs1	ZINC000002685269	554282660	/nfs/dbraw/zinc/28/26/60/554282660.db2.gz	BTQQZPADEVGRQX-UHFFFAOYSA-N	-2	0	476.626	5.078	50	0		JKAARL
CCOc1ccccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000008846306	554744647	/nfs/dbraw/zinc/74/46/47/554744647.db2.gz	IMUKAMBADMCALY-UHFFFAOYSA-N	-2	0	480.568	5.665	50	0		JKAARL
CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccccc2)c2c(=O)[nH][n-]c2-c2ccccc2)ccc1O	ZINC000009187194	554959578	/nfs/dbraw/zinc/95/95/78/554959578.db2.gz	LDJHSJQETOGWLN-UHFFFAOYSA-N	-2	0	468.513	5.163	50	0		JKAARL
O=C([O-])c1ccc(Oc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1C(=O)[O-]	ZINC000013152087	555359101	/nfs/dbraw/zinc/35/91/01/555359101.db2.gz	RUUIIXBPIYJULM-UHFFFAOYSA-N	-2	0	453.450	5.795	50	0	in-vitro	JKAARL
O=c1oc2ccccc2c([O-])c1C(c1ccccc1C(F)(F)F)c1c([O-])c2ccccc2oc1=O	ZINC000009972760	555572719	/nfs/dbraw/zinc/57/27/19/555572719.db2.gz	JRRXLLDRMKGNPZ-UHFFFAOYSA-N	-2	0	480.394	5.510	50	0		JKAARL
CC(C)(C)c1ccc(C(=O)Nc2ccccc2[N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1	ZINC000030581008	556367357	/nfs/dbraw/zinc/36/73/57/556367357.db2.gz	RMRYXAMFRUULHF-UHFFFAOYSA-N	-2	0	480.586	5.054	50	0		JKAARL
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]	ZINC000013551960	560219765	/nfs/dbraw/zinc/21/97/65/560219765.db2.gz	XBFQFMCUPHZKTI-NZRYSPDRSA-N	-2	0	458.532	5.146	50	0	in-vitro	JKAARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc(O)c1	ZINC000100503538	569762900	/nfs/dbraw/zinc/76/29/00/569762900.db2.gz	MHQATLOBZQMIKT-BDYUSTAISA-N	-2	0	480.568	5.380	50	0		JKAARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc(O)c1	ZINC000100503542	569762956	/nfs/dbraw/zinc/76/29/56/569762956.db2.gz	MHQATLOBZQMIKT-AHKZPQOWSA-N	-2	0	480.568	5.380	50	0		JKAARL
CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1O	ZINC000100572976	569764966	/nfs/dbraw/zinc/76/49/66/569764966.db2.gz	WODVOZFSTVXAET-UHFFFAOYSA-N	-2	0	496.567	5.371	50	0		JKAARL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccccc1	ZINC000101622814	569801914	/nfs/dbraw/zinc/80/19/14/569801914.db2.gz	HKVIDXJVCNBHQS-NOZRDPDXSA-N	-2	0	472.495	5.335	50	0		JKAARL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccccc1	ZINC000101622807	569801939	/nfs/dbraw/zinc/80/19/39/569801939.db2.gz	HKVIDXJVCNBHQS-ZCYQVOJMSA-N	-2	0	472.495	5.335	50	0		JKAARL
Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2cccc(C)c2)c1=O)c1ccccc1O	ZINC000102652236	569815141	/nfs/dbraw/zinc/81/51/41/569815141.db2.gz	HKODJRPLKPNKLS-MHZLTWQESA-N	-2	0	480.568	5.176	50	0		JKAARL
Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2cccc(C)c2)c1=O)c1ccccc1O	ZINC000102652232	569815155	/nfs/dbraw/zinc/81/51/55/569815155.db2.gz	HKODJRPLKPNKLS-HHHXNRCGSA-N	-2	0	480.568	5.176	50	0		JKAARL
COc1cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1[O-]	ZINC000102759733	569821719	/nfs/dbraw/zinc/82/17/19/569821719.db2.gz	HKVMPKIOWONBOC-FKIZINRSSA-N	-2	0	468.897	5.075	50	0		JKAARL
COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1C	ZINC000103085809	569832685	/nfs/dbraw/zinc/83/26/85/569832685.db2.gz	JICUVDSBLHBRDG-UHFFFAOYSA-N	-2	0	480.568	5.583	50	0		JKAARL
CC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C(=O)C=C([O-])c3ccc(Cl)cc3)c([O-])cc12	ZINC000136474764	569864585	/nfs/dbraw/zinc/86/45/85/569864585.db2.gz	ITDVJNNRSMWDEH-UHFFFAOYSA-N	-2	0	459.929	6.265	50	0		JKAARL
Cc1cccc(C)c1N=C1N=C(SCC(=O)[O-])N(c2ccc(C(=O)[O-])cc2)C12CCCCC2	ZINC000252618807	570086865	/nfs/dbraw/zinc/08/68/65/570086865.db2.gz	LJVNXGYIPJCLMY-UHFFFAOYSA-N	-2	0	465.575	5.429	50	0		JKAARL
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C(C)(C)C(=O)[O-])[C@](C)(CC(=O)[O-])[C@@H]3CC[C@@]12C	ZINC000253607828	570104517	/nfs/dbraw/zinc/10/45/17/570104517.db2.gz	IEDYCIDJMALOQO-LHDXHVKSSA-N	-2	0	476.742	7.899	50	0		JKAARL