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-])[C@H](Cc1ccccc1)n1c(=O)c2ccccc2[n-]c1=S	ZINC000003344986	304171793	/nfs/dbraw/zinc/17/17/93/304171793.db2.gz	VEPJYVUGUPXMQX-AWEZNQCLSA-N	-2	0	326.377	2.927	50	0		EFAARL
COc1ccc(Cl)cc1NC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-]	ZINC000000196953	471333780	/nfs/dbraw/zinc/33/37/80/471333780.db2.gz	BUBXLYAJEPNAFZ-UHFFFAOYSA-N	-2	0	349.726	2.997	50	0		EFAARL
O=C([O-])c1ccc(C(=O)[O-])c(C(=O)n2ccnc2-c2ccccc2)c1	ZINC000000353986	471351050	/nfs/dbraw/zinc/35/10/50/471351050.db2.gz	CXSQGMKTZCELHP-UHFFFAOYSA-N	-2	0	336.303	2.635	50	0		EFAARL
COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1	ZINC000003205290	471435957	/nfs/dbraw/zinc/43/59/57/471435957.db2.gz	DRZUKKVFQKGWOJ-UHFFFAOYSA-N	-2	0	341.772	2.848	50	0		EFAARL
O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1	ZINC000003222764	471436194	/nfs/dbraw/zinc/43/61/94/471436194.db2.gz	ZNLCUHPLAHASPH-UHFFFAOYSA-N	-2	0	329.736	2.978	50	0		EFAARL
COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(=S)[n-]c2c1	ZINC000006182121	471534421	/nfs/dbraw/zinc/53/44/21/471534421.db2.gz	QLTWQWGKTTVMNC-UHFFFAOYSA-N	-2	0	336.394	2.926	50	0		EFAARL
CCOc1ccc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1	ZINC000000098458	209419030	/nfs/dbraw/zinc/41/90/30/209419030.db2.gz	CTCKCNQCWFMUAO-UHFFFAOYSA-N	-2	0	329.308	2.734	50	0		EFAARL
O=C([O-])C[C@H]([N-]C(=O)C(F)(F)F)c1ccc(Br)s1	ZINC000002580721	471411374	/nfs/dbraw/zinc/41/13/74/471411374.db2.gz	XEBOCMNQLRLDOT-BYPYZUCNSA-N	-2	0	346.124	2.705	50	0		EFAARL
CCCC[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)[O-]	ZINC000003154979	471435302	/nfs/dbraw/zinc/43/53/02/471435302.db2.gz	HHXODEOITZHNPD-RXMQYKEDSA-N	-2	0	343.651	2.848	50	0		EFAARL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000003849025	471455424	/nfs/dbraw/zinc/45/54/24/471455424.db2.gz	JJMTYWODYMZECG-UHFFFAOYSA-N	-2	0	341.772	2.848	50	0		EFAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C)cc1C	ZINC000013358518	471827324	/nfs/dbraw/zinc/82/73/24/471827324.db2.gz	FSACLDPPLLSTNF-UHFFFAOYSA-N	-2	0	335.381	2.811	50	0		EFAARL
O=C([O-])c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1	ZINC000000078890	209405884	/nfs/dbraw/zinc/40/58/84/209405884.db2.gz	CLILVEMCMVDPJI-UHFFFAOYSA-N	-2	0	328.349	2.734	50	0		EFAARL
Cc1c(C(=O)[O-])sc2[n-]c(=S)n(Cc3ccncc3)c(=O)c12	ZINC000017068571	211950048	/nfs/dbraw/zinc/95/00/48/211950048.db2.gz	NZUBHIXGMGMMPZ-UHFFFAOYSA-N	-2	0	333.394	2.571	50	0		EFAARL
CCc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1	ZINC000011613973	211226313	/nfs/dbraw/zinc/22/63/13/211226313.db2.gz	BBFFZZSFLHLIAL-UHFFFAOYSA-N	-2	0	335.381	2.757	50	0		EFAARL
O=C([O-])c1ccc(Cl)c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])c1	ZINC000018196653	304244603	/nfs/dbraw/zinc/24/46/03/304244603.db2.gz	MCSDHCUGOSGPMU-NXEZZACHSA-N	-2	0	325.748	2.868	50	0		EFAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(C(=O)[O-])c(Cl)c1)C2=O	ZINC000000068496	304251817	/nfs/dbraw/zinc/25/18/17/304251817.db2.gz	SWBIPVMOYZVEHV-UHFFFAOYSA-N	-2	0	345.694	2.537	50	0		EFAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1cc(C(=O)[O-])ccc1Cl)C2=O	ZINC000000068408	304251899	/nfs/dbraw/zinc/25/18/99/304251899.db2.gz	JLNDKPUNICFCKA-UHFFFAOYSA-N	-2	0	345.694	2.537	50	0		EFAARL
O=C([O-])C[C@@H](CC(=O)Nc1ccc(C(=O)[O-])cc1)c1ccccc1	ZINC000004845809	210297969	/nfs/dbraw/zinc/29/79/69/210297969.db2.gz	VCTGFTXIGXBBLH-CQSZACIVSA-N	-2	0	327.336	2.972	50	0		EFAARL
Cc1ccc(C)c(OCC(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1	ZINC000004826627	210288985	/nfs/dbraw/zinc/28/89/85/210288985.db2.gz	GGOPAQBAMXZPPG-UHFFFAOYSA-N	-2	0	343.335	2.717	50	0		EFAARL
CCc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1	ZINC000003270827	471439499	/nfs/dbraw/zinc/43/94/99/471439499.db2.gz	FGNNLDQRAOAHLH-UHFFFAOYSA-N	-2	0	335.381	2.757	50	0		EFAARL
CCc1ccc(OC)c(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c1	ZINC000006706733	471561963	/nfs/dbraw/zinc/56/19/63/471561963.db2.gz	QUXGUPFUXURYDL-UHFFFAOYSA-N	-2	0	335.381	2.757	50	0		EFAARL
O=C([O-])C[C@H]([N-]C(=O)C(F)(F)F)c1ccccc1Br	ZINC000006927012	471578629	/nfs/dbraw/zinc/57/86/29/471578629.db2.gz	GUYNVUOQFJZCAW-QMMMGPOBSA-N	-2	0	340.095	2.643	50	0		EFAARL
CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1cc(C(=O)[O-])c(Cl)cc1Cl	ZINC000071285391	472547310	/nfs/dbraw/zinc/54/73/10/472547310.db2.gz	NRGLAZNYYAAQJL-NXEZZACHSA-N	-2	0	346.166	2.987	50	0		EFAARL
CCOc1ccccc1NC(=O)c1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000005953831	717895925	/nfs/dbraw/zinc/89/59/25/717895925.db2.gz	NIPSMAUCDCFYPL-UHFFFAOYSA-N	-2	0	329.308	2.734	50	0		EFAARL
O=C([O-])C[C@H](CC(=O)Nc1ccccc1C(=O)[O-])c1ccccc1	ZINC000004200106	210144043	/nfs/dbraw/zinc/14/40/43/210144043.db2.gz	BRUWDXKHZFLFIC-ZDUSSCGKSA-N	-2	0	327.336	2.972	50	0		EFAARL
O=C([O-])C[C@@H](C[P@]1(=O)Oc2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000034064807	304073630	/nfs/dbraw/zinc/07/36/30/304073630.db2.gz	XZAXQWXHBDKYJI-BUBHHJDNSA-N	-2	0	346.275	2.825	50	0		EFAARL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2cccc(Cl)c2)c1	ZINC000020014971	212093947	/nfs/dbraw/zinc/09/39/47/212093947.db2.gz	KRANMRDYJRYQEW-UHFFFAOYSA-N	-2	0	329.736	2.978	50	0		EFAARL
COc1ccc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1Cl	ZINC000004954221	210339058	/nfs/dbraw/zinc/33/90/58/210339058.db2.gz	ARSCQRXFKSKCNT-UHFFFAOYSA-N	-2	0	349.726	2.997	50	0		EFAARL
Cc1nc2sc3c(c2c(N[C@@H](CCC(=O)[O-])C(=O)[O-])n1)CCCC3	ZINC000004862883	210305055	/nfs/dbraw/zinc/30/50/55/210305055.db2.gz	IXAQZHGUFCRILP-JTQLQIEISA-N	-2	0	349.412	2.608	50	0		EFAARL
Cc1cccc(C)c1OCC(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000000079984	471320745	/nfs/dbraw/zinc/32/07/45/471320745.db2.gz	LXZRRIRESPEIPA-UHFFFAOYSA-N	-2	0	343.335	2.717	50	0		EFAARL
Cc1ccc(OCC(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c(C)c1	ZINC000000210790	471336344	/nfs/dbraw/zinc/33/63/44/471336344.db2.gz	ZVBROCKLPWPHAV-UHFFFAOYSA-N	-2	0	343.335	2.717	50	0		EFAARL
COc1cc(C)c(C)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000008714994	471700072	/nfs/dbraw/zinc/70/00/72/471700072.db2.gz	NRWPIZWUSAOEJW-UHFFFAOYSA-N	-2	0	335.381	2.811	50	0		EFAARL
CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc2n[nH]cc21	ZINC000048382943	472871039	/nfs/dbraw/zinc/87/10/39/472871039.db2.gz	FRAZIYIQAIENIP-UHFFFAOYSA-N	-2	0	345.380	2.624	50	0		EFAARL
CCCC[C@H](SC1=NC(=O)C(Cc2ccccc2)C([O-])=N1)C(=O)[O-]	ZINC000020130848	202032769	/nfs/dbraw/zinc/03/27/69/202032769.db2.gz	CFLCTLPGOVFOTP-ZDUSSCGKSA-N	-2	0	348.424	2.802	50	0		EFAARL
COc1ccc(-c2c(C(=O)[O-])c(C)nc(C)c2C(=O)[O-])cc1OC	ZINC000020101768	202031699	/nfs/dbraw/zinc/03/16/99/202031699.db2.gz	ZTDALACZAOUAOM-UHFFFAOYSA-N	-2	0	331.324	2.779	50	0		EFAARL
CCOc1ccc(C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000032601654	202228487	/nfs/dbraw/zinc/22/84/87/202228487.db2.gz	GVALSOVHBZCAJU-UHFFFAOYSA-N	-2	0	335.381	2.893	50	0		EFAARL
COc1ccc([C@@H](C)NC(=O)c2cc(C(=O)[O-])ccc2C(=O)[O-])cc1	ZINC000035683960	202308541	/nfs/dbraw/zinc/30/85/41/202308541.db2.gz	ODUKDMPHJYJYFT-SNVBAGLBSA-N	-2	0	343.335	2.583	50	0		EFAARL
O=C([O-])CCSc1nc2ccccc2c(SCCC(=O)[O-])n1	ZINC000004544687	201605964	/nfs/dbraw/zinc/60/59/64/201605964.db2.gz	RXKFCDPGLGKITK-UHFFFAOYSA-N	-2	0	338.410	2.763	50	0		EFAARL
O=C([O-])c1c(Br)sc(Br)c1C(=O)[O-]	ZINC000039296317	304216802	/nfs/dbraw/zinc/21/68/02/304216802.db2.gz	ZZYYIZHQMCEKLG-UHFFFAOYSA-N	-2	0	329.953	2.670	50	0		EFAARL
O=C([O-])c1ccc(Cl)c(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])c1	ZINC000018196649	304244785	/nfs/dbraw/zinc/24/47/85/304244785.db2.gz	MCSDHCUGOSGPMU-VHSXEESVSA-N	-2	0	325.748	2.868	50	0		EFAARL
O=C([O-])C[C@@H]([N-]C(=O)C(F)(F)F)c1ccc(Br)cc1	ZINC000004014674	471456391	/nfs/dbraw/zinc/45/63/91/471456391.db2.gz	PIQSBWMNNDGWPH-MRVPVSSYSA-N	-2	0	340.095	2.643	50	0		EFAARL
CCOc1ccc(NC(=O)c2ccc(C(=O)[O-])cc2C(=O)[O-])cc1	ZINC000000168164	471330597	/nfs/dbraw/zinc/33/05/97/471330597.db2.gz	UUKCVANVAVSWKA-UHFFFAOYSA-N	-2	0	329.308	2.734	50	0		EFAARL
O=C([O-])C[C@H]([N-]C(=O)C(F)(F)F)c1cccc(Br)c1	ZINC000002505804	471409804	/nfs/dbraw/zinc/40/98/04/471409804.db2.gz	SYAKLHHMWLLBQU-QMMMGPOBSA-N	-2	0	340.095	2.643	50	0		EFAARL
O=C([O-])c1ccc2nc([N-]S(=O)(=O)c3ccccc3)sc2c1	ZINC000009421829	471716555	/nfs/dbraw/zinc/71/65/55/471716555.db2.gz	GPGGYNNSOQAQIX-UHFFFAOYSA-N	-2	0	334.378	2.795	50	0		EFAARL
CCc1[n-]n2c(nc(C)c(CCC(=O)[O-])c2=O)c1-c1ccccc1	ZINC000013691589	471839114	/nfs/dbraw/zinc/83/91/14/471839114.db2.gz	YKKIPTYJEFKDLB-UHFFFAOYSA-N	-2	0	325.368	2.578	50	0		EFAARL
CCOc1cccc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1	ZINC000004701017	210253322	/nfs/dbraw/zinc/25/33/22/210253322.db2.gz	NJANTEUFZMHSFN-UHFFFAOYSA-N	-2	0	329.308	2.734	50	0		EFAARL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000003893901	210084948	/nfs/dbraw/zinc/08/49/48/210084948.db2.gz	UXZZTFKWCVJUHQ-UHFFFAOYSA-N	-2	0	341.772	2.848	50	0		EFAARL
O=C([O-])CSc1cccc(C(=O)Nc2ccccc2C(=O)[O-])c1	ZINC000000191752	209475650	/nfs/dbraw/zinc/47/56/50/209475650.db2.gz	INHWFFCSRHBAJF-UHFFFAOYSA-N	-2	0	331.349	2.814	50	0		EFAARL
Cc1nc2sc3c(c2c(N[C@H](CCC(=O)[O-])C(=O)[O-])n1)CCCC3	ZINC000016037519	211878574	/nfs/dbraw/zinc/87/85/74/211878574.db2.gz	IXAQZHGUFCRILP-SNVBAGLBSA-N	-2	0	349.412	2.608	50	0		EFAARL
O=C([O-])c1cccc(COc2ccc(C=C3NC(=O)[N-]C3=O)cc2)c1	ZINC000009088026	211038898	/nfs/dbraw/zinc/03/88/98/211038898.db2.gz	OMKQBSQSTRZMCG-OQLLNIDSSA-N	-2	0	338.319	2.984	50	0		EFAARL
COc1ccc(Cl)cc1C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000005077498	210384672	/nfs/dbraw/zinc/38/46/72/210384672.db2.gz	KRWDYDDRHBUHHB-UHFFFAOYSA-N	-2	0	349.726	2.997	50	0		EFAARL
CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1cc(C(=O)[O-])c(Cl)cc1Cl	ZINC000071285392	281471634	/nfs/dbraw/zinc/47/16/34/281471634.db2.gz	NRGLAZNYYAAQJL-UWVGGRQHSA-N	-2	0	346.166	2.987	50	0		EFAARL
COc1cc(C)c(C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000008714924	471699882	/nfs/dbraw/zinc/69/98/82/471699882.db2.gz	FNVMDBDZNZDJOD-UHFFFAOYSA-N	-2	0	335.381	2.811	50	0		EFAARL
CCc1[n-]n2c(nc(C)c(CCC(=O)[O-])c2=O)c1-c1ccccc1	ZINC000102747602	219227532	/nfs/dbraw/zinc/22/75/32/219227532.db2.gz	FEXQTSIIHIUHDP-UHFFFAOYSA-N	-2	0	325.368	2.990	50	0		EFAARL
O=C([O-])C[C@@H](C[P@@]1(=O)Oc2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000034064808	304073551	/nfs/dbraw/zinc/07/35/51/304073551.db2.gz	XZAXQWXHBDKYJI-APXPCNQMSA-N	-2	0	346.275	2.825	50	0		EFAARL
Cc1c([O-])ccc2c(=O)c(-c3ccccn3)c(CCC(=O)[O-])oc12	ZINC000019879116	212078523	/nfs/dbraw/zinc/07/85/23/212078523.db2.gz	URTHZTAHBNFNHP-UHFFFAOYSA-N	-2	0	325.320	2.886	50	0		EFAARL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000011613974	211226254	/nfs/dbraw/zinc/22/62/54/211226254.db2.gz	GZGDVNBNTQGGMU-UHFFFAOYSA-N	-2	0	341.772	2.848	50	0		EFAARL
O=c1oc2ccccc2c([O-])c1Cc1c([O-])c2ccccc2oc1=O	ZINC000003869855	304819724	/nfs/dbraw/zinc/81/97/24/304819724.db2.gz	DOBMPNYZJYQDGZ-UHFFFAOYSA-N	-2	0	336.299	2.901	50	0	biogenic,world	EFAARL
S=c1[n-]nc(SCCSc2n[n-]c(=S)s2)s1	ZINC000002243848	304849334	/nfs/dbraw/zinc/84/93/34/304849334.db2.gz	PVMJDOURKFUWGA-UHFFFAOYSA-N	-2	0	326.544	2.851	50	0		EFAARL
CCOC(=O)CSc1ccc(C(=O)[O-])c2c(C(=O)[O-])cccc12	ZINC000000070647	471319875	/nfs/dbraw/zinc/31/98/75/471319875.db2.gz	GRSZLZQSCUBIMG-UHFFFAOYSA-N	-2	0	334.349	2.891	50	0		EFAARL
O=C([O-])C[C@H](Nc1nc(-c2ccccc2)nc2ccccc21)C(=O)[O-]	ZINC000000119367	471325501	/nfs/dbraw/zinc/32/55/01/471325501.db2.gz	ICUYCGSTIAGCGT-AWEZNQCLSA-N	-2	0	337.335	2.637	50	0		EFAARL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2nc3ccccc3s2)cc1	ZINC000000238527	471339134	/nfs/dbraw/zinc/33/91/34/471339134.db2.gz	VUNMBQFBBVQTGM-UHFFFAOYSA-N	-2	0	334.378	2.795	50	0		EFAARL
O=C([O-])C[C@H]1C[C@H]2[C@H]3C[C@@H](CC(=O)[O-])[C@@H]4[C@@H]5C=C[C@H]6[C@@H]1[C@@H]2[C@@H]([C@@H]34)[C@H]65	ZINC000247353719	474127499	/nfs/dbraw/zinc/12/74/99/474127499.db2.gz	CSFXZVCEJJRBRM-HHBULLMLSA-N	-2	0	328.408	2.748	50	0		EFAARL
COc1ccc([C@H](C)NC(=O)c2cc(C(=O)[O-])ccc2C(=O)[O-])cc1	ZINC000035683959	213046312	/nfs/dbraw/zinc/04/63/12/213046312.db2.gz	ODUKDMPHJYJYFT-JTQLQIEISA-N	-2	0	343.335	2.583	50	0		EFAARL
O=C([O-])C[C@H](CC(=O)Nc1cccc(C(=O)[O-])c1)c1ccccc1	ZINC000000546217	304081430	/nfs/dbraw/zinc/08/14/30/304081430.db2.gz	VWMXBHHKVFZRBW-AWEZNQCLSA-N	-2	0	327.336	2.972	50	0		EFAARL
Cc1ccc(OCC(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1C	ZINC000000052736	209391774	/nfs/dbraw/zinc/39/17/74/209391774.db2.gz	SGLLLDXVUKQGDR-UHFFFAOYSA-N	-2	0	343.335	2.717	50	0		EFAARL
COc1cc(C)c(C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000011613991	211226081	/nfs/dbraw/zinc/22/60/81/211226081.db2.gz	MPIUZHQIZWPWDH-UHFFFAOYSA-N	-2	0	335.381	2.811	50	0		EFAARL
COc1cc2[n-]c([O-])c(C(=O)Nc3ccccc3)c(=O)c2cc1OC	ZINC000008970657	211023940	/nfs/dbraw/zinc/02/39/40/211023940.db2.gz	AFPWUDXJRZXTAM-UHFFFAOYSA-N	-2	0	340.335	2.503	50	0		EFAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(C(=O)[O-])c1)C2=O	ZINC000000068575	304251824	/nfs/dbraw/zinc/25/18/24/304251824.db2.gz	KHPPYOQNAYCMOG-UHFFFAOYSA-N	-2	0	345.694	2.537	50	0		EFAARL
O=C([O-])c1ccc2c(c1)[n-]c(=S)n(CCc1ccccc1)c2=O	ZINC000004200343	304253897	/nfs/dbraw/zinc/25/38/97/304253897.db2.gz	BFIFNXFMOMBYNC-UHFFFAOYSA-N	-2	0	326.377	2.626	50	0		EFAARL
COC(=O)[C@@]([N-]c1ccccc1F)([N-]c1ncccn1)C(F)(F)F	ZINC000044920241	291968122	/nfs/dbraw/zinc/96/81/22/291968122.db2.gz	DINMTADRDPFOAJ-CYBMUJFWSA-N	-2	0	344.268	2.571	50	0		EFAARL
CCOc1ccc(C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000032601561	286561431	/nfs/dbraw/zinc/56/14/31/286561431.db2.gz	ONNCSJGQJYWPDC-UHFFFAOYSA-N	-2	0	335.381	2.893	50	0		EFAARL
O=C([O-])c1cc(NC(=O)COc2ccccc2Cl)cc(C(=O)[O-])c1	ZINC000000237519	471338530	/nfs/dbraw/zinc/33/85/30/471338530.db2.gz	VQRWJJGRSWVBCQ-UHFFFAOYSA-N	-2	0	349.726	2.754	50	0		EFAARL
O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc3cccnc32)cc1	ZINC000000266572	471341918	/nfs/dbraw/zinc/34/19/18/471341918.db2.gz	NBQVTLMGAPBCJA-UHFFFAOYSA-N	-2	0	328.349	2.734	50	0		EFAARL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc2cccnc21	ZINC000000276155	471342368	/nfs/dbraw/zinc/34/23/68/471342368.db2.gz	JOTQNZHTWXIWHJ-UHFFFAOYSA-N	-2	0	328.349	2.734	50	0		EFAARL
O=C([O-])c1ccc(NC(=O)CSc2ccccc2C(=O)[O-])cc1	ZINC000002225146	471404353	/nfs/dbraw/zinc/40/43/53/471404353.db2.gz	NMTCFUNJEPOVRR-UHFFFAOYSA-N	-2	0	331.349	2.814	50	0		EFAARL
CCCC[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)[O-]	ZINC000003154978	471434944	/nfs/dbraw/zinc/43/49/44/471434944.db2.gz	HHXODEOITZHNPD-YFKPBYRVSA-N	-2	0	343.651	2.848	50	0		EFAARL
O=C([O-])C[C@@H]([N-]C(=O)C(F)(F)F)c1ccccc1Br	ZINC000006926995	471578601	/nfs/dbraw/zinc/57/86/01/471578601.db2.gz	GUYNVUOQFJZCAW-MRVPVSSYSA-N	-2	0	340.095	2.643	50	0		EFAARL
O=C([O-])c1cc2ccccc2n1CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000021163836	202063493	/nfs/dbraw/zinc/06/34/93/202063493.db2.gz	OGOGVNSXYUMOIL-UHFFFAOYSA-N	-2	0	338.319	2.676	50	0		EFAARL
O=C([O-])c1ccc(Cl)c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1	ZINC000018196651	304244471	/nfs/dbraw/zinc/24/44/71/304244471.db2.gz	MCSDHCUGOSGPMU-UWVGGRQHSA-N	-2	0	325.748	2.868	50	0		EFAARL
COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000003171616	471435241	/nfs/dbraw/zinc/43/52/41/471435241.db2.gz	JCOHBJPHMWCXHF-UHFFFAOYSA-N	-2	0	341.772	2.848	50	0		EFAARL
COc1ccccc1[N-]S(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1	ZINC000003227300	471437026	/nfs/dbraw/zinc/43/70/26/471437026.db2.gz	XLXCOAADYIKOKK-DHZHZOJOSA-N	-2	0	333.365	2.594	50	0		EFAARL
CCc1ccc(OC)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c1	ZINC000008715817	471700987	/nfs/dbraw/zinc/70/09/87/471700987.db2.gz	HGINRWNTDHVMGW-UHFFFAOYSA-N	-2	0	335.381	2.757	50	0		EFAARL
O=C([O-])C[C@H]1C[C@H]2[C@H]3C[C@@H](CC(=O)[O-])[C@H]4[C@@H]5C=C[C@@H]6[C@H]5[C@@H]([C@H]2[C@H]16)[C@@H]34	ZINC000247353728	474127403	/nfs/dbraw/zinc/12/74/03/474127403.db2.gz	CSFXZVCEJJRBRM-NQZHGMABSA-N	-2	0	328.408	2.748	50	0		EFAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1-c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000097814002	219058466	/nfs/dbraw/zinc/05/84/66/219058466.db2.gz	CIJVXSIRUQCTBV-UHFFFAOYSA-N	-2	0	346.390	2.928	50	0		EFAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1	ZINC000000071630	471319950	/nfs/dbraw/zinc/31/99/50/471319950.db2.gz	ZWCKHUIIAOEIOY-UHFFFAOYSA-N	-2	0	341.772	2.848	50	0		EFAARL
COc1ccc(Cl)cc1NC(=O)c1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000000168157	471330070	/nfs/dbraw/zinc/33/00/70/471330070.db2.gz	IAJHHFLUNYSBKO-UHFFFAOYSA-N	-2	0	349.726	2.997	50	0		EFAARL
O=C([O-])Cc1ccc(OCCCOc2ccc(CC(=O)[O-])cc2)cc1	ZINC000001699479	471396276	/nfs/dbraw/zinc/39/62/76/471396276.db2.gz	ZOMUMXIDMYTFSX-UHFFFAOYSA-N	-2	0	344.363	2.789	50	0		EFAARL
O=P([O-])([O-])NP(=O)(Oc1ccccc1)Oc1ccccc1	ZINC000002306159	471404966	/nfs/dbraw/zinc/40/49/66/471404966.db2.gz	SRQPCSTZNJMGLY-UHFFFAOYSA-N	-2	0	329.185	2.935	50	0		EFAARL
O=C([O-])C[C@H]1C[C@H]2[C@H]3C[C@@H](CC(=O)[O-])[C@H]4[C@@H]5C=C[C@@H]6[C@H]5[C@H]([C@@H]34)[C@@H]2[C@H]16	ZINC000247353732	474127475	/nfs/dbraw/zinc/12/74/75/474127475.db2.gz	CSFXZVCEJJRBRM-QMHFMNBNSA-N	-2	0	328.408	2.748	50	0		EFAARL
CCOc1ccc(NC(=O)c2cc(C(=O)[O-])ccc2C(=O)[O-])cc1	ZINC000004263118	210153881	/nfs/dbraw/zinc/15/38/81/210153881.db2.gz	WRMSHJKENLQPLT-UHFFFAOYSA-N	-2	0	329.308	2.734	50	0		EFAARL
O=C([O-])c1cccc(NC(=O)CSc2ccccc2C(=O)[O-])c1	ZINC000002339132	304262792	/nfs/dbraw/zinc/26/27/92/304262792.db2.gz	XNVGQLMOFXXBLW-UHFFFAOYSA-N	-2	0	331.349	2.814	50	0		EFAARL
O=S(=O)(Cc1ccccc1)[N-]N=c1[n-]c2ccccc2nc1Cl	ZINC000000984178	262519119	/nfs/dbraw/zinc/51/91/19/262519119.db2.gz	SXADBPDDEWLWOA-UHFFFAOYSA-N	-2	0	348.815	2.730	50	0		EFAARL
O=C([O-])c1ccccc1OCCOCCOc1ccccc1C(=O)[O-]	ZINC000002862283	471425666	/nfs/dbraw/zinc/42/56/66/471425666.db2.gz	KMHBQZUIDZWHIY-UHFFFAOYSA-N	-2	0	346.335	2.557	50	0		EFAARL
COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000003191651	471435480	/nfs/dbraw/zinc/43/54/80/471435480.db2.gz	YQDPTWMHFIPKCB-UHFFFAOYSA-N	-2	0	341.772	2.848	50	0		EFAARL
O=C([O-])c1cc(-n2c(-c3cnccn3)n[n-]c2=S)ccc1Cl	ZINC000005804403	471521287	/nfs/dbraw/zinc/52/12/87/471521287.db2.gz	GKZKDRQJWQJTRL-UHFFFAOYSA-N	-2	0	333.760	2.738	50	0		EFAARL
O=C([O-])C[C@@H](CC(=O)Nc1ccccc1C(=O)[O-])c1ccccc1	ZINC000004200107	210143822	/nfs/dbraw/zinc/14/38/22/210143822.db2.gz	BRUWDXKHZFLFIC-CYBMUJFWSA-N	-2	0	327.336	2.972	50	0		EFAARL
Cc1cc([O-])c(C(c2cccs2)c2c([O-])cc(C)oc2=O)c(=O)o1	ZINC000095626586	473223284	/nfs/dbraw/zinc/22/32/84/473223284.db2.gz	AVVGZGCSDKOZFR-UHFFFAOYSA-N	-2	0	346.360	2.863	50	0		EFAARL
CC(=O)c1ccc(NC(=O)c2ccc(C(=O)[O-])cc2C(=O)[O-])cc1	ZINC000000179517	471331920	/nfs/dbraw/zinc/33/19/20/471331920.db2.gz	RTXTVSFMRSMWAQ-UHFFFAOYSA-N	-2	0	327.292	2.538	50	0		EFAARL
O=C([O-])CCc1nc2cc3nc(CCC(=O)[O-])sc3cc2s1	ZINC000002361477	471407301	/nfs/dbraw/zinc/40/73/01/471407301.db2.gz	RNLHVOCFLIRTNO-UHFFFAOYSA-N	-2	0	336.394	2.940	50	0		EFAARL
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)Nc1cc(C(=O)[O-])c(Cl)cc1Cl	ZINC000071285393	472547939	/nfs/dbraw/zinc/54/79/39/472547939.db2.gz	NRGLAZNYYAAQJL-ZJUUUORDSA-N	-2	0	346.166	2.987	50	0		EFAARL
O=C([O-])c1ccc(Cl)c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])c1	ZINC000018196655	304244586	/nfs/dbraw/zinc/24/45/86/304244586.db2.gz	MCSDHCUGOSGPMU-ZJUUUORDSA-N	-2	0	325.748	2.868	50	0		EFAARL
CC1(C)[C@H](C(=O)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)[C@@H]1C(=O)[O-]	ZINC000071285390	281465560	/nfs/dbraw/zinc/46/55/60/281465560.db2.gz	NRGLAZNYYAAQJL-VHSXEESVSA-N	-2	0	346.166	2.987	50	0		EFAARL
COc1ccc(Br)c(CC(CC(=O)[O-])CC(=O)[O-])c1	ZINC000044123590	295075762	/nfs/dbraw/zinc/07/57/62/295075762.db2.gz	CATXNMWRZRREOE-UHFFFAOYSA-N	-2	0	331.162	2.566	50	0		EFAARL
O=C([O-])C[C@@H](Nc1nc(-c2ccccc2)nc2ccccc21)C(=O)[O-]	ZINC000000119371	471325531	/nfs/dbraw/zinc/32/55/31/471325531.db2.gz	ICUYCGSTIAGCGT-CQSZACIVSA-N	-2	0	337.335	2.637	50	0		EFAARL
O=C([O-])CCCn1c(=O)c2cc(Br)ccc2[n-]c1=S	ZINC000000425056	471357621	/nfs/dbraw/zinc/35/76/21/471357621.db2.gz	IAAVISARVXSFCG-UHFFFAOYSA-N	-2	0	343.202	2.686	50	0		EFAARL
O=C([O-])C[C@H]([N-]C(=O)C(F)(F)F)c1ccc(Br)cc1	ZINC000002597336	471413026	/nfs/dbraw/zinc/41/30/26/471413026.db2.gz	PIQSBWMNNDGWPH-QMMMGPOBSA-N	-2	0	340.095	2.643	50	0		EFAARL
O=C([O-])C[C@@H]([N-]C(=O)C(F)(F)F)c1ccc(Br)s1	ZINC000003884487	471456430	/nfs/dbraw/zinc/45/64/30/471456430.db2.gz	XEBOCMNQLRLDOT-SCSAIBSYSA-N	-2	0	346.124	2.705	50	0		EFAARL
O=C([O-])C[C@@H]([N-]C(=O)C(F)(F)F)c1cccc(Br)c1	ZINC000004050722	471458515	/nfs/dbraw/zinc/45/85/15/471458515.db2.gz	SYAKLHHMWLLBQU-MRVPVSSYSA-N	-2	0	340.095	2.643	50	0		EFAARL
O=C([O-])c1cc(NC(=O)Cc2ccc(Cl)cc2)cc(C(=O)[O-])c1	ZINC000004695756	471472245	/nfs/dbraw/zinc/47/22/45/471472245.db2.gz	YSYXHLKIYLDEJJ-UHFFFAOYSA-N	-2	0	333.727	2.918	50	0		EFAARL
O=C([O-])C[C@H](CC(=O)Nc1ccc(C(=O)[O-])cc1)c1ccccc1	ZINC000004845808	471476762	/nfs/dbraw/zinc/47/67/62/471476762.db2.gz	VCTGFTXIGXBBLH-AWEZNQCLSA-N	-2	0	327.336	2.972	50	0		EFAARL
O=c1c(-c2ccccc2)n[n-]c([O-])c1[S@@](=O)c1ccc(Cl)cc1	ZINC000006666559	471558265	/nfs/dbraw/zinc/55/82/65/471558265.db2.gz	MKMITAPTALZLMT-HSZRJFAPSA-N	-2	0	346.795	2.963	50	0		EFAARL
Cc1nc([N-]S(=O)(=O)c2ccc(Cl)cc2)sc1C(=O)[O-]	ZINC000011851431	471759877	/nfs/dbraw/zinc/75/98/77/471759877.db2.gz	CFIXWXTUYNTTHT-UHFFFAOYSA-N	-2	0	332.790	2.604	50	0		EFAARL
Cc1cc2oc(-c3ccc(C(=O)[O-])cc3)c(CC(=O)[O-])c2c(=O)[nH]1	ZINC000604405097	479513916	/nfs/dbraw/zinc/51/39/16/479513916.db2.gz	WIPMJECWDGPZPH-UHFFFAOYSA-N	-2	0	327.292	2.834	50	0	biogenic	EFAARL
CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1	ZINC000003019419	209954907	/nfs/dbraw/zinc/95/49/07/209954907.db2.gz	HYHPOEWQYQVOPF-UHFFFAOYSA-N	-2	0	339.344	2.723	50	0		EFAARL
O=C([O-])[C@@H](Cc1ccccc1)n1c(=O)c2ccccc2[n-]c1=S	ZINC000003344988	304094453	/nfs/dbraw/zinc/09/44/53/304094453.db2.gz	VEPJYVUGUPXMQX-CQSZACIVSA-N	-2	0	326.377	2.927	50	0		EFAARL
CCOc1ccccc1C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000005049186	210374833	/nfs/dbraw/zinc/37/48/33/210374833.db2.gz	ZPEWLTORJDDBKT-UHFFFAOYSA-N	-2	0	329.308	2.734	50	0		EFAARL
O=C([O-])c1cc(NC(=O)CSc2ccccc2)cc(C(=O)[O-])c1	ZINC000004954824	210339315	/nfs/dbraw/zinc/33/93/15/210339315.db2.gz	AVLIABGQCATQTA-UHFFFAOYSA-N	-2	0	331.349	2.814	50	0		EFAARL
O=C([O-])c1[nH]c2ccccc2c1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000002232562	471404501	/nfs/dbraw/zinc/40/45/01/471404501.db2.gz	QCZINNCLEWSEAW-UHFFFAOYSA-N	-2	0	334.328	2.806	50	0		EFAARL
O=c1c(-c2ccccc2)n[n-]c([O-])c1[S@](=O)c1ccc(Cl)cc1	ZINC000006666560	471558302	/nfs/dbraw/zinc/55/83/02/471558302.db2.gz	MKMITAPTALZLMT-QHCPKHFHSA-N	-2	0	346.795	2.963	50	0		EFAARL
O=C([O-])c1cc2ccccc2n1CC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000045796119	472465541	/nfs/dbraw/zinc/46/55/41/472465541.db2.gz	XHWJPWJJEYFILR-UHFFFAOYSA-N	-2	0	338.319	2.676	50	0		EFAARL
O=C([O-])Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2F)cc1	ZINC000003327973	210008377	/nfs/dbraw/zinc/00/83/77/210008377.db2.gz	WLLRDNBAUBULJK-UHFFFAOYSA-N	-2	0	343.763	2.907	50	0		EFAARL
O=C([O-])C[C@@H](CC(=O)Nc1cccc(C(=O)[O-])c1)c1ccccc1	ZINC000000546218	304073702	/nfs/dbraw/zinc/07/37/02/304073702.db2.gz	VWMXBHHKVFZRBW-CQSZACIVSA-N	-2	0	327.336	2.972	50	0		EFAARL
O=C([O-])C[C@H](C[P@@]1(=O)Oc2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000034064806	304081421	/nfs/dbraw/zinc/08/14/21/304081421.db2.gz	XZAXQWXHBDKYJI-YDGUKXNOSA-N	-2	0	346.275	2.825	50	0		EFAARL
CCCC[C@@H](SC1=NC(=O)C(Cc2ccccc2)C([O-])=N1)C(=O)[O-]	ZINC000020130845	212103774	/nfs/dbraw/zinc/10/37/74/212103774.db2.gz	CFLCTLPGOVFOTP-CYBMUJFWSA-N	-2	0	348.424	2.802	50	0		EFAARL
COC(=O)[C@]([N-]c1ccccc1F)([N-]c1ncccn1)C(F)(F)F	ZINC000044920244	291662419	/nfs/dbraw/zinc/66/24/19/291662419.db2.gz	DINMTADRDPFOAJ-ZDUSSCGKSA-N	-2	0	344.268	2.571	50	0		EFAARL
O=C(Cc1cccc2ccccc21)Oc1ccccc1P(=O)([O-])[O-]	ZINC000009135043	211044649	/nfs/dbraw/zinc/04/46/49/211044649.db2.gz	SMGWMRBJWZPDGH-UHFFFAOYSA-N	-2	0	342.287	2.791	50	0		EFAARL
CC(C)(c1ccc(OCC(=O)[O-])cc1)c1ccc(OCC(=O)[O-])cc1	ZINC000002169678	258049452	/nfs/dbraw/zinc/04/94/52/258049452.db2.gz	ZYGPJSLWIIMUMO-UHFFFAOYSA-N	-2	0	344.363	2.939	50	0		EFAARL
COc1ccc(S(=O)(=O)[N-]c2c3ccccc3[nH]c2C(=O)[O-])cc1	ZINC000002340299	471405325	/nfs/dbraw/zinc/40/53/25/471405325.db2.gz	BGDXPGVQUIEBSI-UHFFFAOYSA-N	-2	0	346.364	2.676	50	0		EFAARL
O=C([O-])c1cc2ccccc2n1CC(=O)Nc1ccccc1C(=O)[O-]	ZINC000045796120	472466186	/nfs/dbraw/zinc/46/61/86/472466186.db2.gz	XKBMTUFTMCQPST-UHFFFAOYSA-N	-2	0	338.319	2.676	50	0		EFAARL
O=C([O-])C[C@H]1C[C@H]2[C@H]3C[C@@H](CC(=O)[O-])[C@@H]4[C@@H]5C=C[C@H]6[C@@H]1[C@H]2[C@@H]([C@@H]34)[C@H]65	ZINC000247353739	474127979	/nfs/dbraw/zinc/12/79/79/474127979.db2.gz	CSFXZVCEJJRBRM-WCFXMFLOSA-N	-2	0	328.408	2.748	50	0		EFAARL
O=C([O-])C(=Cc1ccn(-c2ccc(Br)cc2)c1)C(=O)[O-]	ZINC000004050267	210107480	/nfs/dbraw/zinc/10/74/80/210107480.db2.gz	UVAABFVSYZUVOU-UHFFFAOYSA-N	-2	0	336.141	2.792	50	0		EFAARL
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