smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@H]([C@H](C)C=O)C(=O)C=C12	ZINC000026473615	563032150	/nfs/dbraw/zinc/03/21/50/563032150.db2.gz	HQTRGVTXQWSLRW-KUMKLTBKSA-N	-1	0	432.557	4.522	1	30		IJEFRM
CC(C)(Oc1ccccc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1	ZINC000027752558	563046777	/nfs/dbraw/zinc/04/67/77/563046777.db2.gz	CZDKCNXUHKTAES-LJSSFFLSSA-N	-1	0	436.508	4.652	1	30		IJEFRM
N#Cc1c(N)nc(-c2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)cc1-c1cccnc1	ZINC000045286405	563128351	/nfs/dbraw/zinc/12/83/51/563128351.db2.gz	QYIOLCDVSQJNQP-UHFFFAOYSA-N	-1	0	432.439	4.743	1	30		IJEFRM
Cc1coc(-c2ccc(Oc3ccc(S(=O)(=O)[N-]c4nccs4)cc3C#N)cc2)n1	ZINC000095581171	563187557	/nfs/dbraw/zinc/18/75/57/563187557.db2.gz	SRNSRIXUKHOOKB-UHFFFAOYSA-N	-1	0	438.490	4.571	1	30		IJEFRM
Cc1snnc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1	ZINC000095585479	563188929	/nfs/dbraw/zinc/18/89/29/563188929.db2.gz	CXUCZPTUPGQJKH-UHFFFAOYSA-N	-1	0	448.529	4.978	1	30		IJEFRM
C=C(C)[C@@H]1Cc2c(oc3cc([O-])cc(O)c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3	ZINC000013373268	562985735	/nfs/dbraw/zinc/98/57/35/562985735.db2.gz	UIBUSXFOXNXBAR-ZDUSSCGKSA-N	-1	0	434.444	4.682	1	30		IJEFRM
C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccnc1)C(=O)[O-]	ZINC000013557797	562993383	/nfs/dbraw/zinc/99/33/83/562993383.db2.gz	ZHWJNOXYARXBIJ-MRAZWZEMSA-N	-1	0	427.460	4.775	1	30		IJEFRM
Cn1cncc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(=O)[O-])c1	ZINC000028351592	563053200	/nfs/dbraw/zinc/05/32/00/563053200.db2.gz	QFDVATDDSQALHP-SANMLTNESA-N	-1	0	448.482	4.835	1	30		IJEFRM
Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(C(=O)C=Cc3ccc(F)cc3)cc2)cc1	ZINC000028712218	563062856	/nfs/dbraw/zinc/06/28/56/563062856.db2.gz	PPVVWQOLUFYRCA-GIDUJCDVSA-N	-1	0	438.480	4.745	1	30		IJEFRM
COc1ccc2c(c1)c(Sc1ccccc1)c(C(=O)Nc1nnn[n-]1)n2-c1ccccc1	ZINC000028766034	563064156	/nfs/dbraw/zinc/06/41/56/563064156.db2.gz	HNKSRMIFSKKVAV-UHFFFAOYSA-N	-1	0	442.504	4.940	1	30		IJEFRM
CC(=O)C1=CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C(=O)[O-])[C@H]3CC(=O)[C@]2(C)[C@H]1C=O	ZINC000028969763	563071145	/nfs/dbraw/zinc/07/11/45/563071145.db2.gz	AEDXHIJSHUQOIU-ZGBZVGAJSA-N	-1	0	428.569	4.630	1	30		IJEFRM
O=C1c2nc(-c3ccccc3)[n-]c2C(=O)C(Nc2ccc(OC(F)(F)F)cc2)=C1Cl	ZINC000029048892	563072816	/nfs/dbraw/zinc/07/28/16/563072816.db2.gz	DUHRATUUGLQXAF-UHFFFAOYSA-N	-1	0	433.773	4.917	1	30		IJEFRM
CCCCCCCCCCCC[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NC	ZINC000034801726	563087528	/nfs/dbraw/zinc/08/75/28/563087528.db2.gz	FDMDTOXXLRGLMS-PKTZIBPZSA-N	-1	0	446.632	4.862	1	30		IJEFRM
O=C([O-])CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3cccc(Cl)c3)cc2)SC1=S	ZINC000066252125	563160109	/nfs/dbraw/zinc/16/01/09/563160109.db2.gz	USXKHARJPBKJMB-RRPIPXOHSA-N	-1	0	443.933	4.522	1	30		IJEFRM
CO/N=C(\CCc1nc(-c2ccccc2)oc1C)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1	ZINC000029546259	563081737	/nfs/dbraw/zinc/08/17/37/563081737.db2.gz	NIFBZPVNWAVFFO-HKSLHJNNSA-N	-1	0	449.532	4.527	1	30		IJEFRM
N#Cc1cc(S(=O)(=O)[N-]c2cc(OCc3ccccc3)cc3cccnc32)ccc1F	ZINC000035000895	563088708	/nfs/dbraw/zinc/08/87/08/563088708.db2.gz	DSAHVGCSKMVNHP-UHFFFAOYSA-N	-1	0	433.464	4.625	1	30		IJEFRM
CCCCCCC[C@H]1C(=O)C=C(I)[C@H]1OCCCCCC(=O)[O-]	ZINC000042887754	563115935	/nfs/dbraw/zinc/11/59/35/563115935.db2.gz	AEIHLYLFNBJVQX-KSSFIOAISA-N	-1	0	436.330	4.895	1	30		IJEFRM
CCCCCCCCS(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000043834873	563121335	/nfs/dbraw/zinc/12/13/35/563121335.db2.gz	BZYGHCFNPZETJE-UHFFFAOYSA-N	-1	0	434.514	4.687	1	30		IJEFRM
COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)[O-])c2ccccc2)cc1OC	ZINC000045339289	563131827	/nfs/dbraw/zinc/13/18/27/563131827.db2.gz	NRVBZUVHXBZFDN-BWDNKYJZSA-N	-1	0	442.512	4.510	1	30		IJEFRM
CCCCC[C@@H]1C=C(C(=O)[O-])[C@H](c2ccc(C#N)cc2)N1S(=O)(=O)c1ccc(C)cc1	ZINC000061947026	563151237	/nfs/dbraw/zinc/15/12/37/563151237.db2.gz	QPDSJKSFCGZFAS-OFNKIYASSA-N	-1	0	438.549	4.572	3	30		IJEFRM
Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccccc2C(=O)C=Cc2cccc(F)c2)cc1	ZINC000073223617	563170903	/nfs/dbraw/zinc/17/09/03/563170903.db2.gz	NLKWFVHGMYXEKR-SDNWHVSQSA-N	-1	0	438.480	4.745	1	30		IJEFRM
C=C(CC/C=C(\C)C(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O)[C@H](C)O	ZINC000014454978	291386987	/nfs/dbraw/zinc/38/69/87/291386987.db2.gz	YBGLCEKFZBMXSA-KGZWWPETSA-N	-1	0	426.509	4.501	1	30	biogenic,in-vitro	IJEFRM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)/C=C/c2cccs2)cc1	ZINC000005579430	562944160	/nfs/dbraw/zinc/94/41/60/562944160.db2.gz	GTNWXKLPDQMOGT-ZHACJKMWSA-N	-1	0	428.491	4.662	1	30		IJEFRM
COc1ccc(C[C@H](/C(=N/OCCCCC(=O)[O-])C2CCCCC2)n2ccnc2)cc1	ZINC000011687335	562979036	/nfs/dbraw/zinc/97/90/36/562979036.db2.gz	OYELBKDRZUAMQY-GLOZLRHISA-N	-1	0	427.545	4.883	1	30		IJEFRM
O=C(C=Cc1cccc(OCc2ccc3ccccc3n2)c1)c1cc(-c2nn[nH]n2)ccc1[O-]	ZINC000013761566	563005265	/nfs/dbraw/zinc/00/52/65/563005265.db2.gz	JHGLTDMWVRBYTB-XYOKQWHBSA-N	-1	0	449.470	4.596	1	30		IJEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2OCc2ccc3ccccc3n2)cc1	ZINC000026492694	563032556	/nfs/dbraw/zinc/03/25/56/563032556.db2.gz	CRHZFDGFTOMSSS-UHFFFAOYSA-N	-1	0	432.501	4.816	1	30		IJEFRM
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)c(Cl)c1Cl	ZINC000040919062	563112041	/nfs/dbraw/zinc/11/20/41/563112041.db2.gz	BHUATUDNWJUAIJ-UHFFFAOYSA-N	-1	0	439.251	4.774	1	30		IJEFRM
C=C[C@](C)(O)CC/C=C(\C)C(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000014454975	291386969	/nfs/dbraw/zinc/38/69/69/291386969.db2.gz	PGBVSJKVNNPZJQ-CTSIERMWSA-N	-1	0	426.509	4.501	1	30	biogenic,in-vitro	IJEFRM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1Cc1ccc(C#N)cc1	ZINC000013585245	562994995	/nfs/dbraw/zinc/99/49/95/562994995.db2.gz	UDJBXSATIFJVAQ-UHFFFAOYSA-N	-1	0	434.583	4.624	1	30		IJEFRM
CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@@H]([C@H](C)C=O)C(=O)C=C12	ZINC000026473603	563032148	/nfs/dbraw/zinc/03/21/48/563032148.db2.gz	HQTRGVTXQWSLRW-UWOLBQSNSA-N	-1	0	432.557	4.522	1	30		IJEFRM
Cn1cncc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(=O)[O-])c1	ZINC000028351601	563053234	/nfs/dbraw/zinc/05/32/34/563053234.db2.gz	QFDVATDDSQALHP-AREMUKBSSA-N	-1	0	448.482	4.835	1	30		IJEFRM
COc1cc(C(=O)OCCCC2=C([O-])c3ccccc3C(=O)C2=O)c(OC)c2ccccc12	ZINC000028458719	563054904	/nfs/dbraw/zinc/05/49/04/563054904.db2.gz	URLDEYSLCLRPDW-UHFFFAOYSA-N	-1	0	446.455	4.685	1	30		IJEFRM
CCCS(=O)(=O)[N-]C(=O)CCCc1c2cc(C#N)ccc2[nH]c1-c1ccc(F)cc1	ZINC000029041413	563072088	/nfs/dbraw/zinc/07/20/88/563072088.db2.gz	LVHFCQSCVSCITQ-UHFFFAOYSA-N	-1	0	427.501	4.865	1	30		IJEFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)c1cccc(-c2ccccc2)c1	ZINC000029310926	563077511	/nfs/dbraw/zinc/07/75/11/563077511.db2.gz	FCBRDLHNEHOMLV-LADGPHEKSA-N	-1	0	444.556	4.660	1	30		IJEFRM
CC(C)(Oc1ccccc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1	ZINC000036242433	563092306	/nfs/dbraw/zinc/09/23/06/563092306.db2.gz	CZDKCNXUHKTAES-FHQZEHALSA-N	-1	0	436.508	4.652	1	30		IJEFRM
COc1cc(OC)c(-c2nc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(C(=O)[O-])cc1	ZINC000040584223	563105383	/nfs/dbraw/zinc/10/53/83/563105383.db2.gz	PKSCPHVGIYUITN-VAWYXSNFSA-N	-1	0	428.444	4.841	1	30		IJEFRM
CCCCCCCCCCCc1ccc(/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-])cc1	ZINC000043279035	563119854	/nfs/dbraw/zinc/11/98/54/563119854.db2.gz	LXRJUHSUURJOME-FYBNUODKSA-N	-1	0	427.522	4.571	1	30		IJEFRM
CCCCCCCCCCCCCCO[P@@](=O)([O-])N[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000043356633	563120100	/nfs/dbraw/zinc/12/01/00/563120100.db2.gz	WBTFSOLEPKXJAO-HXUWFJFHSA-O	-1	0	437.582	4.944	1	30		IJEFRM
COc1c(C(=O)NCC(C)(C)CC2=C([O-])c3ccccc3C(=O)C2=O)ccc2ccccc21	ZINC000082151659	563173252	/nfs/dbraw/zinc/17/32/52/563173252.db2.gz	CKLXVWCACRBDTL-UHFFFAOYSA-N	-1	0	443.499	4.886	1	30		IJEFRM
CCCCCCCCS(=O)(=O)Nc1cc(Sc2nc[nH]n2)c([O-])c2ccccc12	ZINC000084731063	563178538	/nfs/dbraw/zinc/17/85/38/563178538.db2.gz	YXFRXGMTQARJCO-UHFFFAOYSA-N	-1	0	434.587	4.917	1	30		IJEFRM
N#Cc1cc(S(=O)(=O)[N-]c2cnsn2)ccc1Oc1ccccc1-c1ccccc1	ZINC000095581283	563187560	/nfs/dbraw/zinc/18/75/60/563187560.db2.gz	AJBSIKKSJDUSAL-UHFFFAOYSA-N	-1	0	434.502	4.670	1	30		IJEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ccncn2)ccc1Oc1ccccc1-c1ccccc1	ZINC000095583162	563188208	/nfs/dbraw/zinc/18/82/08/563188208.db2.gz	PDOXQHHAXHDTSO-UHFFFAOYSA-N	-1	0	428.473	4.608	1	30		IJEFRM
C=C(C)[C@@H](CCC(C)(C)O)Cc1c(=O)cc([O-])c2c(O)cc(-c3ccc(O)cc3O)oc1-2	ZINC000033833087	291386615	/nfs/dbraw/zinc/38/66/15/291386615.db2.gz	AKHPAIVSJWSTFS-AWEZNQCLSA-N	-1	0	440.492	4.568	1	30	biogenic,in-vitro	IJEFRM
CC(C)(COC(=O)c1cc(O)c2ccccc2c1O)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000028387849	563054235	/nfs/dbraw/zinc/05/42/35/563054235.db2.gz	VYCYIUYMXBRJDW-UHFFFAOYSA-N	-1	0	446.455	4.715	1	30		IJEFRM
COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1	ZINC000029470677	563080611	/nfs/dbraw/zinc/08/06/11/563080611.db2.gz	MWACTTXVBXORAV-QOCHGBHMSA-N	-1	0	430.485	4.664	1	30		IJEFRM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C(C(=O)[O-])C(=O)c3ccccc32)cc1	ZINC000036222501	563092234	/nfs/dbraw/zinc/09/22/34/563092234.db2.gz	KPIIGJRYOLMSAK-UHFFFAOYSA-N	-1	0	437.499	4.742	1	30		IJEFRM
O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccc(O)cc3)S/C2=N\c2ccccc2)cc1	ZINC000040916950	563111532	/nfs/dbraw/zinc/11/15/32/563111532.db2.gz	FHPLESDMRPVJTF-TUIQHYKLSA-N	-1	0	430.485	4.895	1	30		IJEFRM
CCCCCCCC/C=C/CCCCCCCCNC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-]	ZINC000043463124	563120548	/nfs/dbraw/zinc/12/05/48/563120548.db2.gz	XTPZCOHGVAZMJB-XTXLJPNXSA-N	-1	0	434.558	4.577	1	30		IJEFRM
CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1[C@H](O)C[P@@](=O)([O-])O	ZINC000043640910	563121030	/nfs/dbraw/zinc/12/10/30/563121030.db2.gz	VDNUOTUEHHFXCO-LEWJYISDSA-N	-1	0	433.570	4.997	1	30		IJEFRM
N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2[C@@H]2C=CC=CO2)cc1Cl	ZINC000058582511	563145160	/nfs/dbraw/zinc/14/51/60/563145160.db2.gz	DQHHUEYMKOMMQD-IEIRFRATSA-N	-1	0	431.879	4.534	1	30		IJEFRM
Cc1ccnc(-c2ccc(Oc3ccc(S(=O)(=O)[N-]c4nccs4)cc3C#N)cc2)c1	ZINC000095582065	563187755	/nfs/dbraw/zinc/18/77/55/563187755.db2.gz	VHRJRZFNWVJDQM-UHFFFAOYSA-N	-1	0	448.529	4.978	1	30		IJEFRM
COc1c(O)c2c(c(C)c1C(=O)C=C(C)C)Oc1c(C=O)c([O-])c(Cl)c(C)c1C(=O)O2	ZINC000001843563	562924915	/nfs/dbraw/zinc/92/49/15/562924915.db2.gz	JTGLZOMMRQOKBM-UHFFFAOYSA-N	-1	0	446.839	4.663	1	30	endogenous,in-man	IJEFRM
C[C@H](c1ccc2ccccc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013472972	562988118	/nfs/dbraw/zinc/98/81/18/562988118.db2.gz	HJQAHFSQODKSPR-OAEOJWKDSA-N	-1	0	446.572	4.783	1	30		IJEFRM
N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1O[C@@H](C(=O)[O-])c1ccccc1Cl	ZINC000013558039	562993532	/nfs/dbraw/zinc/99/35/32/562993532.db2.gz	JVABDLCJTCTTMD-JOCHJYFZSA-N	-1	0	437.835	4.724	1	30		IJEFRM
N#CNC(=NC1CCCCC1)Nc1ccc(C(=CCCCC(=O)[O-])c2cccnc2)cc1	ZINC000013796578	563007379	/nfs/dbraw/zinc/00/73/79/563007379.db2.gz	KSBITYJDPRHPMG-AUEPDCJTSA-N	-1	0	431.540	4.939	1	30		IJEFRM
N#CNC(=NC1CCCCC1)Nc1cccc(C(=CCCCC(=O)[O-])c2cccnc2)c1	ZINC000013796574	563007384	/nfs/dbraw/zinc/00/73/84/563007384.db2.gz	QGTKGOGDYIAADK-YDZHTSKRSA-N	-1	0	431.540	4.939	1	30		IJEFRM
CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@@H]([C@H](C)C=O)C(=O)C=C12	ZINC000026473609	563032114	/nfs/dbraw/zinc/03/21/14/563032114.db2.gz	HQTRGVTXQWSLRW-CYJWIWTFSA-N	-1	0	432.557	4.522	1	30		IJEFRM
CCO/N=C(\C)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-]	ZINC000028702553	563061580	/nfs/dbraw/zinc/06/15/80/563061580.db2.gz	HYYOQUHDAOEILR-UJUJBVAOSA-N	-1	0	436.508	4.927	1	30		IJEFRM
Cc1cc(C(=O)c2ccc(C#N)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1[O-]	ZINC000029234143	563077000	/nfs/dbraw/zinc/07/70/00/563077000.db2.gz	DAHVGRPZAWSZNE-UHFFFAOYSA-N	-1	0	435.823	4.617	1	30		IJEFRM
CCCCCCCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1	ZINC000034717648	563086973	/nfs/dbraw/zinc/08/69/73/563086973.db2.gz	NDFNNAKZGHJJMW-HXUWFJFHSA-N	-1	0	434.602	4.559	1	30		IJEFRM
C[C@@H](C(=O)[O-])c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3ccc(C#N)cc3)c2c1	ZINC000035079432	563089264	/nfs/dbraw/zinc/08/92/64/563089264.db2.gz	XWQKSJSOBQAYST-CYBMUJFWSA-N	-1	0	438.892	4.745	1	30		IJEFRM
Cc1cc(CCC(=O)[O-])ccc1-c1nnc(-c2ccc(OC(CF)CF)c(C#N)c2)s1	ZINC000038147464	563096360	/nfs/dbraw/zinc/09/63/60/563096360.db2.gz	DTLZAJHMLXWLGU-UHFFFAOYSA-N	-1	0	443.475	4.756	1	30		IJEFRM
CC(C)=CCOc1ccc(C(=O)/C=C/c2sccc2C)c([O-])c1CN1CCOCC1	ZINC000040409552	563101571	/nfs/dbraw/zinc/10/15/71/563101571.db2.gz	GVQJYSOXRPOPBG-FNORWQNLSA-N	-1	0	427.566	4.835	1	30		IJEFRM
O=C([O-])c1ccc(CN2C(=O)/C(=C/c3cccc(O)c3)S/C2=N\c2ccccc2)cc1	ZINC000040916661	563111442	/nfs/dbraw/zinc/11/14/42/563111442.db2.gz	WIJDKGGGJSWIQY-TUIQHYKLSA-N	-1	0	430.485	4.895	1	30		IJEFRM
[O-]C(c1cnc(C2CCN(c3ccc(F)cc3)CC2)s1)(C(F)(F)F)C(F)(F)F	ZINC000064549522	563155697	/nfs/dbraw/zinc/15/56/97/563155697.db2.gz	HHAZUVFRIAGIHM-UHFFFAOYSA-N	-1	0	428.373	4.978	1	30		IJEFRM
CC(C)(Oc1ccccc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1	ZINC000036242429	563092313	/nfs/dbraw/zinc/09/23/13/563092313.db2.gz	CZDKCNXUHKTAES-MBQIUONJSA-N	-1	0	436.508	4.652	1	30		IJEFRM
CCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1	ZINC000038142621	563096166	/nfs/dbraw/zinc/09/61/66/563096166.db2.gz	ROCGKKMRGZDQHU-NRFANRHFSA-N	-1	0	435.528	4.868	1	30		IJEFRM
[O-]C(c1cnc(N2CCC(c3cccc(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F	ZINC000064539414	563155064	/nfs/dbraw/zinc/15/50/64/563155064.db2.gz	FYPIGNKEJXFGSQ-UHFFFAOYSA-N	-1	0	428.373	4.978	1	30		IJEFRM
[O-]C(c1cnc(C2CCN(c3cccc(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F	ZINC000064540116	563155248	/nfs/dbraw/zinc/15/52/48/563155248.db2.gz	HZCRLFRRIDQNJK-UHFFFAOYSA-N	-1	0	428.373	4.978	1	30		IJEFRM
COc1cccc2c(/C=C/C(=O)c3cc(Br)cc(C(=O)[O-])c3O)cccc12	ZINC000066078046	563157759	/nfs/dbraw/zinc/15/77/59/563157759.db2.gz	MDFNJCSFLCPRHL-CMDGGOBGSA-N	-1	0	427.250	4.911	1	30		IJEFRM
COc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)ccc1OC(=O)c1ccc(F)cc1	ZINC000059367209	522008167	/nfs/dbraw/zinc/00/81/67/522008167.db2.gz	MWBHUXDVKMRAGZ-ROTLSHHCSA-N	-1	0	442.830	4.851	1	30		IJEFRM
O=C([O-])CCCCO/N=C(\c1ccccc1)[C@H](Cc1ccc(Cl)cc1)n1ccnc1	ZINC000003922266	562939251	/nfs/dbraw/zinc/93/92/51/562939251.db2.gz	MVLFFWAWLSEFGL-QLZSYIJGSA-N	-1	0	425.916	4.996	1	30		IJEFRM
N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1O[C@H](C(=O)[O-])c1ccccc1Cl	ZINC000013558038	562993550	/nfs/dbraw/zinc/99/35/50/562993550.db2.gz	JVABDLCJTCTTMD-QFIPXVFZSA-N	-1	0	437.835	4.724	1	30		IJEFRM
O=C([O-])/C=N/O[C@H](c1ccc(OCc2nc3cccnc3s2)cc1)C1CCCCC1	ZINC000027748964	563046694	/nfs/dbraw/zinc/04/66/94/563046694.db2.gz	SPVDGZLZQYVQOE-UQQIOGDDSA-N	-1	0	425.510	4.979	1	30		IJEFRM
CC/C(=N\OC)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-]	ZINC000028702573	563061585	/nfs/dbraw/zinc/06/15/85/563061585.db2.gz	XYTJOTIBVYKENU-AEWZQEMSSA-N	-1	0	436.508	4.927	1	30		IJEFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)c1ccc(-c2ccccc2)cc1	ZINC000029243929	563077205	/nfs/dbraw/zinc/07/72/05/563077205.db2.gz	LZXLVSWNKGNKNT-ISKFKSNPSA-N	-1	0	444.556	4.660	1	30		IJEFRM
N#Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1cccc(-c2ccccn2)c1	ZINC000095581076	563187479	/nfs/dbraw/zinc/18/74/79/563187479.db2.gz	CALVMYLMWGOKKE-UHFFFAOYSA-N	-1	0	434.502	4.670	1	30		IJEFRM
C[C@@H](c1ccc2ccccc2c1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013472975	581094787	/nfs/dbraw/zinc/09/47/87/581094787.db2.gz	HJQAHFSQODKSPR-DQLWACAZSA-N	-1	0	446.572	4.783	1	30		IJEFRM
CCCc1c2[nH]cc(C#N)c2ccc1OCCCOc1ccc2c(ccn2CC(=O)[O-])c1	ZINC000013678004	563000646	/nfs/dbraw/zinc/00/06/46/563000646.db2.gz	UQTWKTKHAGSRJD-UHFFFAOYSA-N	-1	0	431.492	4.879	1	30		IJEFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)c1ccc(-c2ccccc2)cc1	ZINC000029243921	563077211	/nfs/dbraw/zinc/07/72/11/563077211.db2.gz	LZXLVSWNKGNKNT-LADGPHEKSA-N	-1	0	444.556	4.660	1	30		IJEFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)c1cccc(-c2ccccc2)c1	ZINC000029310932	563077451	/nfs/dbraw/zinc/07/74/51/563077451.db2.gz	FCBRDLHNEHOMLV-ISKFKSNPSA-N	-1	0	444.556	4.660	1	30		IJEFRM
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)[O-])c(O)c2)c(Cl)c1Cl	ZINC000040420255	563102073	/nfs/dbraw/zinc/10/20/73/563102073.db2.gz	CCSKQNIHFQPSCL-UHFFFAOYSA-N	-1	0	438.263	4.564	1	30		IJEFRM
C=C1C(=O)C(=C)C(OCCCC)C(=O)C1=CC(CCCCCc1cccnc1)C(=O)[O-]	ZINC000043335222	563120126	/nfs/dbraw/zinc/12/01/26/563120126.db2.gz	KFOLGYCWAUMOPP-HMMYKYKNSA-N	-1	0	425.525	4.755	1	30		IJEFRM
CCCCCCCCCCCCCCCCCCNC(=O)[C@H]([NH3+])COP(=O)([O-])[O-]	ZINC000043462956	563120521	/nfs/dbraw/zinc/12/05/21/563120521.db2.gz	ONJBMTZEYAIDNR-HXUWFJFHSA-N	-1	0	436.574	4.801	1	30		IJEFRM
CCCCCCCCCCCCCCCC(=O)N1CCC[C@@H]1[C@H](O)C[P@@](=O)([O-])O	ZINC000043640909	563121016	/nfs/dbraw/zinc/12/10/16/563121016.db2.gz	VDNUOTUEHHFXCO-NHCUHLMSSA-N	-1	0	433.570	4.997	1	30		IJEFRM
Cc1ncccc1Oc1ncc(C#N)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000053295443	563141833	/nfs/dbraw/zinc/14/18/33/563141833.db2.gz	LJXSBDUQEOKBGQ-UHFFFAOYSA-N	-1	0	435.292	4.557	1	30		IJEFRM
COCc1cc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N	ZINC000058569035	563144686	/nfs/dbraw/zinc/14/46/86/563144686.db2.gz	ZSUYITZYHVOSGB-ZCYQVOJMSA-N	-1	0	429.520	4.748	1	30		IJEFRM
O=C([O-])CCCCO/N=C(\c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)n1ccnc1	ZINC000011687336	562979070	/nfs/dbraw/zinc/97/90/70/562979070.db2.gz	MVLFFWAWLSEFGL-OETJPTMFSA-N	-1	0	425.916	4.996	1	30		IJEFRM
C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccnc1)C(=O)[O-]	ZINC000013557796	562993405	/nfs/dbraw/zinc/99/34/05/562993405.db2.gz	ZHWJNOXYARXBIJ-QQNPRBCQSA-N	-1	0	427.460	4.775	1	30		IJEFRM
C=CC(C)(C)c1c(=O)cc([O-])c2c(O)c(O)c(-c3cc(O)c(O)c(CC=C(C)C)c3)oc1-2	ZINC000013860544	563012579	/nfs/dbraw/zinc/01/25/79/563012579.db2.gz	XCKYBRFHABGHMT-UHFFFAOYSA-N	-1	0	438.476	4.960	1	30		IJEFRM
O=C([O-])COc1cccc2c1CCC[C@H]2CCO/N=C(\c1ccccc1)c1cccnc1	ZINC000026025456	563028749	/nfs/dbraw/zinc/02/87/49/563028749.db2.gz	HZJWMQYWOBONQF-QJBTZEIISA-N	-1	0	430.504	4.824	1	30		IJEFRM
O=C([O-])/C=N/O[C@@H](c1ccc(OCc2nc3cccnc3s2)cc1)C1CCCCC1	ZINC000027748968	563046680	/nfs/dbraw/zinc/04/66/80/563046680.db2.gz	SPVDGZLZQYVQOE-HLQTZPMBSA-N	-1	0	425.510	4.979	1	30		IJEFRM
CC(C)(Oc1ccc(C#N)cc1)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1	ZINC000027758345	563046796	/nfs/dbraw/zinc/04/67/96/563046796.db2.gz	HFMOTQLJYSDUDP-LJSSFFLSSA-N	-1	0	436.508	4.652	1	30		IJEFRM
CC(C)Oc1c2cc(Cl)c(Cl)cc2n(-c2ccccc2)c1C(=O)Nc1nnn[n-]1	ZINC000028769116	563064284	/nfs/dbraw/zinc/06/42/84/563064284.db2.gz	XWLUYKVULONOCC-UHFFFAOYSA-N	-1	0	431.283	4.874	1	30		IJEFRM
N#Cc1c(=O)[nH]c(-c2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)cc1-c1cccnc1	ZINC000045298450	563128846	/nfs/dbraw/zinc/12/88/46/563128846.db2.gz	UIOKAVLYCUDPMB-UHFFFAOYSA-N	-1	0	433.423	4.867	1	30		IJEFRM
CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)[O-]	ZINC000049695329	563139138	/nfs/dbraw/zinc/13/91/38/563139138.db2.gz	ACMQRJPRCHLVJF-FQEVSTJZSA-N	-1	0	440.625	4.523	1	30		IJEFRM
C=C(CC/C=C(\C)C(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O)[C@@H](C)O	ZINC000014454977	291386600	/nfs/dbraw/zinc/38/66/00/291386600.db2.gz	YBGLCEKFZBMXSA-BRVCPTFNSA-N	-1	0	426.509	4.501	1	30	biogenic,in-vitro	IJEFRM
CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000016931657	563021111	/nfs/dbraw/zinc/02/11/11/563021111.db2.gz	MKRFHHPIQBYTLD-STCVOBJUSA-N	-1	0	431.311	4.771	1	30		IJEFRM
N#CC1(c2ccccc2)CCN(c2ncc(C([O-])(C(F)(F)F)C(F)(F)F)s2)CC1	ZINC000064541004	563155324	/nfs/dbraw/zinc/15/53/24/563155324.db2.gz	PCVPLEQSYZOFBK-UHFFFAOYSA-N	-1	0	435.393	4.517	1	30		IJEFRM
Cc1cnc([N-]S(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)nc1	ZINC000095583807	563188437	/nfs/dbraw/zinc/18/84/37/563188437.db2.gz	IAXSGEMBBOLMCJ-UHFFFAOYSA-N	-1	0	442.500	4.917	1	30		IJEFRM
C[C@H](c1cccc2ccccc21)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013472976	562988116	/nfs/dbraw/zinc/98/81/16/562988116.db2.gz	VTSXTPMKHFFGTJ-OAEOJWKDSA-N	-1	0	446.572	4.783	1	30		IJEFRM
C=CCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)[O-])[C@H]2c1ccc2c(c1)OCO2	ZINC000013859854	563012398	/nfs/dbraw/zinc/01/23/98/563012398.db2.gz	XBXKAPLYGJALOL-CCDWMCETSA-N	-1	0	443.499	4.916	1	30		IJEFRM
CC(C)S(=O)(=O)[N-]C(=O)CCCc1c2cc(C#N)ccc2[nH]c1-c1ccc(F)cc1	ZINC000029041420	563072086	/nfs/dbraw/zinc/07/20/86/563072086.db2.gz	MBASOEPXYIUDPU-UHFFFAOYSA-N	-1	0	427.501	4.863	1	30		IJEFRM
C[C@H](c1ccc2ccccc2c1)[C@@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000253633485	581094753	/nfs/dbraw/zinc/09/47/53/581094753.db2.gz	HJQAHFSQODKSPR-OHOZJJFFSA-N	-1	0	446.572	4.783	1	30		IJEFRM
C=C(C)[C@H](O)Cc1c([O-])c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1OC	ZINC000014780956	291386606	/nfs/dbraw/zinc/38/66/06/291386606.db2.gz	MGGKKQSMNYJQEX-OAQYLSRUSA-N	-1	0	436.504	4.868	1	30	biogenic,in-vitro	IJEFRM
NC(=O)CCCC[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C([O-])O1	ZINC000006579542	562948144	/nfs/dbraw/zinc/94/81/44/562948144.db2.gz	PIWYTNVDRKDXMT-XMMPIXPASA-N	-1	0	425.550	4.620	1	30		IJEFRM
CC(C)(Oc1ccc(C#N)cc1)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1	ZINC000036242528	563092317	/nfs/dbraw/zinc/09/23/17/563092317.db2.gz	HFMOTQLJYSDUDP-MBQIUONJSA-N	-1	0	436.508	4.652	1	30		IJEFRM
O=C1/C(=N\[O-])c2c(cccc2/C=C/c2ccccc2)N1Cc1cc(F)cc2c1OCOC2	ZINC000039261472	563099076	/nfs/dbraw/zinc/09/90/76/563099076.db2.gz	DDHASJXGNUWZTM-ZLEWNXFRSA-N	-1	0	430.435	4.588	1	30	in-vivo	IJEFRM
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)[O-])cc2)c(Cl)c1Cl	ZINC000040936215	563112737	/nfs/dbraw/zinc/11/27/37/563112737.db2.gz	ILHPIBAYXZDITJ-UHFFFAOYSA-N	-1	0	436.291	4.787	1	30		IJEFRM
CCCCCCCCCCCC/C=C\[C@@H](SC[C@H]([NH3+])C(=O)[O-])[C@@H](O)CCC(=O)[O-]	ZINC000042784670	563115745	/nfs/dbraw/zinc/11/57/45/563115745.db2.gz	SHGPUOHVVQXGGH-USCFINCNSA-N	-1	0	431.639	4.593	1	30		IJEFRM
O=C([O-])CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)SC1=S	ZINC000066252126	563160082	/nfs/dbraw/zinc/16/00/82/563160082.db2.gz	QFNISYYUYSTDKU-KKJJYVQDSA-N	-1	0	443.933	4.522	1	30		IJEFRM
O=C([O-])CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccccc1	ZINC000072174873	563165327	/nfs/dbraw/zinc/16/53/27/563165327.db2.gz	HICRQQQLXGNUSY-JUMVDPBBSA-N	-1	0	444.512	4.954	1	30		IJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)c1cccc(-c2ccccc2)c1	ZINC000013472959	562988173	/nfs/dbraw/zinc/98/81/73/562988173.db2.gz	FCBRDLHNEHOMLV-VWNXMTODSA-N	-1	0	444.556	4.660	1	30		IJEFRM
CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@@H]([C@@H](C)C=O)C(=O)C=C12	ZINC000026470494	563032018	/nfs/dbraw/zinc/03/20/18/563032018.db2.gz	HQTRGVTXQWSLRW-BTSZBZESSA-N	-1	0	432.557	4.522	1	30		IJEFRM
Cc1cc(CCC(=O)[O-])ccc1-c1noc(-c2ccc(OCC(F)(F)F)c(C#N)c2)n1	ZINC000034875478	563088316	/nfs/dbraw/zinc/08/83/16/563088316.db2.gz	OSCNJELCHLTPPM-UHFFFAOYSA-N	-1	0	431.370	4.542	1	30		IJEFRM
C[C@H](C(=O)[O-])c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3ccc(C#N)cc3)c2c1	ZINC000035079430	563089269	/nfs/dbraw/zinc/08/92/69/563089269.db2.gz	XWQKSJSOBQAYST-ZDUSSCGKSA-N	-1	0	438.892	4.745	1	30		IJEFRM
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)c3cc(CCC(=O)[O-])[n+](CC(=O)[O-])cc3CC[C@H]12	ZINC000038940081	563098645	/nfs/dbraw/zinc/09/86/45/563098645.db2.gz	OSDURHXYMXPYAH-VCPRHENPSA-O	-1	0	428.593	4.522	1	30		IJEFRM
Cc1ccnc([N-]S(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1	ZINC000095582022	563187745	/nfs/dbraw/zinc/18/77/45/563187745.db2.gz	ATBAMOPHDMKIMX-UHFFFAOYSA-N	-1	0	442.500	4.917	1	30		IJEFRM
N#Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1ccc(-c2ccccc2)nc1	ZINC000095584714	563188617	/nfs/dbraw/zinc/18/86/17/563188617.db2.gz	ABUBIEKXONXCII-UHFFFAOYSA-N	-1	0	434.502	4.670	1	30		IJEFRM
C[C@H](c1ccc2ccccc2c1)[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000253633482	581094794	/nfs/dbraw/zinc/09/47/94/581094794.db2.gz	HJQAHFSQODKSPR-CFJRQAHESA-N	-1	0	446.572	4.783	1	30		IJEFRM
C/C(=C\CC[C@@]1(C)O[C@H]1C)C(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000014454973	291386201	/nfs/dbraw/zinc/38/62/01/291386201.db2.gz	SPZXMDFSIVOCCT-NHBAIXJCSA-N	-1	0	426.509	4.741	1	30	biogenic,in-vitro	IJEFRM
FC(F)Oc1ccc(C=Nn2c(=S)[n-]nc2Cc2ccc(Br)cc2)cc1	ZINC000012487982	527695912	/nfs/dbraw/zinc/69/59/12/527695912.db2.gz	MTOLHBJBDYZERN-FBHDLOMBSA-N	-1	0	439.285	4.778	1	30		IJEFRM
O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1	ZINC000003952651	562939859	/nfs/dbraw/zinc/93/98/59/562939859.db2.gz	HJGKFMWWLXXTPM-MOSHPQCFSA-N	-1	0	448.346	4.914	1	30		IJEFRM
O=C([O-])CCCCO/N=C(/c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)n1ccnc1	ZINC000013738908	563002857	/nfs/dbraw/zinc/00/28/57/563002857.db2.gz	MVLFFWAWLSEFGL-IHNLPELVSA-N	-1	0	425.916	4.996	1	30		IJEFRM
CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@H]([C@@H](C)C=O)C(=O)C=C12	ZINC000026470507	563031989	/nfs/dbraw/zinc/03/19/89/563031989.db2.gz	HQTRGVTXQWSLRW-ASZWMSCUSA-N	-1	0	432.557	4.522	1	30		IJEFRM
CO/N=C(\CCc1nc(-c2ccccc2)oc1C)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1	ZINC000029546256	563081729	/nfs/dbraw/zinc/08/17/29/563081729.db2.gz	NIFBZPVNWAVFFO-FCIOZCPLSA-N	-1	0	449.532	4.527	1	30		IJEFRM
CC(C)c1ccc([C@H](SC[C@H](NC(=O)[C@H](C)CS)C(=O)[O-])c2ccccc2)cc1	ZINC000040862949	563108349	/nfs/dbraw/zinc/10/83/49/563108349.db2.gz	ITDNBONJRSUFBI-TYCQWZJGSA-N	-1	0	431.623	4.768	1	30		IJEFRM
C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)[O-])c(OC)c1	ZINC000040894067	563110202	/nfs/dbraw/zinc/11/02/02/563110202.db2.gz	XPXWHWUHZHEEJA-UHFFFAOYSA-N	-1	0	428.428	4.905	1	30		IJEFRM
C[C@@H](c1cccc2ccccc21)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013472979	581094743	/nfs/dbraw/zinc/09/47/43/581094743.db2.gz	VTSXTPMKHFFGTJ-DQLWACAZSA-N	-1	0	446.572	4.783	1	30		IJEFRM
N#Cc1c(=O)n(CCCC(=O)[O-])nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1	ZINC000001581930	562923100	/nfs/dbraw/zinc/92/31/00/562923100.db2.gz	MRFWCNKNZQUDSM-UHFFFAOYSA-N	-1	0	428.275	4.621	1	30		IJEFRM
CC/C(=N\OC)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-]	ZINC000028702575	563061565	/nfs/dbraw/zinc/06/15/65/563061565.db2.gz	XYTJOTIBVYKENU-SLYKPICWSA-N	-1	0	436.508	4.927	1	30		IJEFRM
CC/C(=N\OCc1cccs1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000028977082	563071477	/nfs/dbraw/zinc/07/14/77/563071477.db2.gz	GFXMQWNPFOPUIQ-DEDYPNTBSA-N	-1	0	426.869	4.994	1	30		IJEFRM
CC1(C)CCC[C@]2(C)[C@H]3CCc4c[n+](CC(=O)[O-])c(CCC(=O)[O-])cc4[C@]3(C)CC[C@@H]12	ZINC000038940082	563098600	/nfs/dbraw/zinc/09/86/00/563098600.db2.gz	OSDURHXYMXPYAH-KCXKOMAXSA-O	-1	0	428.593	4.522	1	30		IJEFRM
O=C([O-])CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccccc3Cl)cc2)SC1=S	ZINC000066252124	563160101	/nfs/dbraw/zinc/16/01/01/563160101.db2.gz	BMIUPJGHWCTXJI-XLRUTSMRSA-N	-1	0	443.933	4.522	1	30		IJEFRM
C[C@@H](c1cccc2ccccc21)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013472977	581094825	/nfs/dbraw/zinc/09/48/25/581094825.db2.gz	VTSXTPMKHFFGTJ-IGUJJWBZSA-N	-1	0	446.572	4.783	1	30		IJEFRM
C=CC(C)(C)c1c(=O)cc([O-])c2c(O)c(O)c(-c3cc(O)c4c(c3)C=CC(C)(C)O4)oc1-2	ZINC000013380010	291386974	/nfs/dbraw/zinc/38/69/74/291386974.db2.gz	PSJXCDCTKCAYCB-UHFFFAOYSA-N	-1	0	436.460	4.930	1	30	biogenic,in-vitro	IJEFRM
C=C[C@@](C)(O)CC/C=C(\C)C(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000014454976	291386992	/nfs/dbraw/zinc/38/69/92/291386992.db2.gz	PGBVSJKVNNPZJQ-JUVVUYAKSA-N	-1	0	426.509	4.501	1	30	biogenic,in-vitro	IJEFRM
N#Cc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)[O-])ccc4o3)cc2F)cc1	ZINC000003959845	562940117	/nfs/dbraw/zinc/94/01/17/562940117.db2.gz	MTCWKLMXBNAKHF-UXBLZVDNSA-N	-1	0	441.418	4.785	1	30		IJEFRM
N#Cc1c(C#N)c(Sc2ccc3ccccc3c2)[nH]c1[N-]S(=O)(=O)c1ccccc1	ZINC000026733879	563036001	/nfs/dbraw/zinc/03/60/01/563036001.db2.gz	YPRNBOVXOJVZLO-UHFFFAOYSA-N	-1	0	430.514	4.863	1	30		IJEFRM
N#Cc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)[O-])ccc4o3)c(F)c2)cc1	ZINC000028523529	563056276	/nfs/dbraw/zinc/05/62/76/563056276.db2.gz	ODJOXCCYFQSUQJ-BJMVGYQFSA-N	-1	0	441.418	4.785	1	30		IJEFRM
O=C([O-])COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1	ZINC000033319733	563084411	/nfs/dbraw/zinc/08/44/11/563084411.db2.gz	LLKMHYDZDXYSDG-LPCFMYKTSA-N	-1	0	430.485	4.959	1	30		IJEFRM
Cc1cc(CCC(=O)[O-])ccc1-c1nnc(-c2ccc(OCC(F)F)c(C#N)c2)s1	ZINC000038147470	563096302	/nfs/dbraw/zinc/09/63/02/563096302.db2.gz	ADFZDDOZOYZYOJ-UHFFFAOYSA-N	-1	0	429.448	4.713	1	30		IJEFRM
Cc1cc(CCC(=O)[O-])ccc1-c1noc(-c2ccc(O[C@H](C)C(F)(F)F)c(C#N)c2)n1	ZINC000038157805	563096835	/nfs/dbraw/zinc/09/68/35/563096835.db2.gz	OAASHPFCLSUXGB-CYBMUJFWSA-N	-1	0	445.397	4.931	1	30		IJEFRM
Cc1cc(CCC(=O)[O-])ccc1-c1noc(-c2ccc(O[C@@H](C)C(F)(F)F)c(C#N)c2)n1	ZINC000038157804	563096909	/nfs/dbraw/zinc/09/69/09/563096909.db2.gz	OAASHPFCLSUXGB-ZDUSSCGKSA-N	-1	0	445.397	4.931	1	30		IJEFRM
COc1cc(C(=O)OC2=C([O-])c3ccccc3C(=O)C2=CC=C(C)C)cc(OC)c1OC	ZINC000040576729	563105393	/nfs/dbraw/zinc/10/53/93/563105393.db2.gz	DCFHLQBUIPOBTJ-UHFFFAOYSA-N	-1	0	436.460	4.559	1	30		IJEFRM
N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CO[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl	ZINC000058568502	563144544	/nfs/dbraw/zinc/14/45/44/563144544.db2.gz	UBESEYXEUQPQOS-GOTSBHOMSA-N	-1	0	447.853	4.913	1	30		IJEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncsn2)ccc1Oc1ccccc1-c1ccccc1	ZINC000095581313	563187590	/nfs/dbraw/zinc/18/75/90/563187590.db2.gz	TZZBWJOOWKKURR-UHFFFAOYSA-N	-1	0	434.502	4.670	1	30		IJEFRM
C[C@H](c1cccc2ccccc21)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013472978	562988149	/nfs/dbraw/zinc/98/81/49/562988149.db2.gz	VTSXTPMKHFFGTJ-LZGLPUDESA-N	-1	0	446.572	4.783	1	30		IJEFRM
O=C([O-])COc1cccc2c1CCC[C@@H]2CCO/N=C(\c1ccccc1)c1cccnc1	ZINC000026025448	563028781	/nfs/dbraw/zinc/02/87/81/563028781.db2.gz	HZJWMQYWOBONQF-YFYPRNRCSA-N	-1	0	430.504	4.824	1	30		IJEFRM
Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccccc2C(=O)C=Cc2ccc(F)cc2)cc1	ZINC000073240095	563171247	/nfs/dbraw/zinc/17/12/47/563171247.db2.gz	XPVOUFJIWANKAJ-XNTDXEJSSA-N	-1	0	438.480	4.745	1	30		IJEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccccc1-c1ccccc1	ZINC000095581257	563187571	/nfs/dbraw/zinc/18/75/71/563187571.db2.gz	GAQJVIHLUNHSPM-UHFFFAOYSA-N	-1	0	434.502	4.670	1	30		IJEFRM
N#Cc1cc(S(=O)(=O)[N-]c2nncs2)ccc1Oc1ccccc1-c1ccccc1	ZINC000095582841	563188046	/nfs/dbraw/zinc/18/80/46/563188046.db2.gz	HIDKGXSQOGOMOA-UHFFFAOYSA-N	-1	0	434.502	4.670	1	30		IJEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ccc(F)cn2)ccc1Oc1ccc(F)cc1C1CC1	ZINC000095583832	563188462	/nfs/dbraw/zinc/18/84/62/563188462.db2.gz	AMALAYFPHNXJSZ-UHFFFAOYSA-N	-1	0	427.432	4.702	1	30		IJEFRM
CCCCCCCCCCCCCC(=O)N[C@H](C(=O)[O-])[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000095587217	563189336	/nfs/dbraw/zinc/18/93/36/563189336.db2.gz	AZSDEYZBJXKJET-FCHUYYIVSA-N	-1	0	436.549	4.899	1	30		IJEFRM
C=C(C)[C@@H](O)Cc1c([O-])c(CC=C(C)C)c(OC)c2c(=O)c(-c3ccc(O)cc3)coc12	ZINC000014780970	291386602	/nfs/dbraw/zinc/38/66/02/291386602.db2.gz	DNAYEEIMWQDAPB-NRFANRHFSA-N	-1	0	436.504	4.868	1	30	biogenic,in-vitro	IJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)c1cccc(-c2ccccc2)c1	ZINC000013472958	562988147	/nfs/dbraw/zinc/98/81/47/562988147.db2.gz	FCBRDLHNEHOMLV-UPVQGACJSA-N	-1	0	444.556	4.660	1	30		IJEFRM
C=C(CC)C(=O)c1ccc(OCC(=O)NCC2CCC(C(=O)[O-])CC2)c(Cl)c1Cl	ZINC000040935736	563112684	/nfs/dbraw/zinc/11/26/84/563112684.db2.gz	XUNLDIXNOMUWSX-UHFFFAOYSA-N	-1	0	442.339	4.528	1	30		IJEFRM
CCCCCCCCCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)[O-]	ZINC000049756934	563139235	/nfs/dbraw/zinc/13/92/35/563139235.db2.gz	NSIFOTSSIDBAJI-CRGRJFMMSA-N	-1	0	430.589	4.696	1	30		IJEFRM
C=C1C(=O)C(=O)C([C@H](C)CCC=C(C)C)=C([O-])C1n1cc(CCNC(C)=O)c2ccccc21	ZINC000084690133	563176335	/nfs/dbraw/zinc/17/63/35/563176335.db2.gz	YWBWILPUFJZOSY-QGZVFWFLSA-N	-1	0	448.563	4.897	1	30		IJEFRM
COc1ccc(-c2nnc(SC/C(=N/[O-])c3ccccc3)n2-c2ccccc2)cc1OC	ZINC000096924044	563198072	/nfs/dbraw/zinc/19/80/72/563198072.db2.gz	COKJQVDTDMLYTP-OOAXWGSJSA-N	-1	0	446.532	4.922	1	30		IJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)c1ccc(-c2ccccc2)cc1	ZINC000013472956	562988177	/nfs/dbraw/zinc/98/81/77/562988177.db2.gz	LZXLVSWNKGNKNT-UPVQGACJSA-N	-1	0	444.556	4.660	1	30		IJEFRM
N#CNC(=NCc1ccccc1)Nc1cccc(C(=CCCCC(=O)[O-])c2cccnc2)c1	ZINC000013796584	563007419	/nfs/dbraw/zinc/00/74/19/563007419.db2.gz	KEKQERHYRPEXLS-ZMOGYAJESA-N	-1	0	439.519	4.807	1	30		IJEFRM
CCO/N=C(\C)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-]	ZINC000028702555	563061609	/nfs/dbraw/zinc/06/16/09/563061609.db2.gz	HYYOQUHDAOEILR-XDQFAZSOSA-N	-1	0	436.508	4.927	1	30		IJEFRM
CCCCCCCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1	ZINC000034717649	563086981	/nfs/dbraw/zinc/08/69/81/563086981.db2.gz	NDFNNAKZGHJJMW-FQEVSTJZSA-N	-1	0	434.602	4.559	1	30		IJEFRM
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)c3cc(CCC(=O)[O-])[n+](CC(=O)[O-])cc3CC[C@@H]12	ZINC000038940083	563098635	/nfs/dbraw/zinc/09/86/35/563098635.db2.gz	OSDURHXYMXPYAH-SYUUKGODSA-O	-1	0	428.593	4.522	1	30		IJEFRM
Cc1ccc(C=CC(=O)c2ccccc2NC(=O)N=S(=O)([O-])c2ccc(C)cc2)cc1	ZINC000073224879	563171046	/nfs/dbraw/zinc/17/10/46/563171046.db2.gz	LDWVEKRSLDSEHD-DTQAZKPQSA-N	-1	0	434.517	4.914	1	30		IJEFRM
Cc1ccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)nc1	ZINC000095583622	563188313	/nfs/dbraw/zinc/18/83/13/563188313.db2.gz	KSESILZTPSTUMY-UHFFFAOYSA-N	-1	0	441.512	5.522	1	30		IJEFRM
COc1ccc(C[C@@H](/C(=N/OCCCCC(=O)[O-])C2CCCCC2)n2ccnc2)cc1	ZINC000003922270	562939264	/nfs/dbraw/zinc/93/92/64/562939264.db2.gz	OYELBKDRZUAMQY-PEGRNHCYSA-N	-1	0	427.545	4.883	1	30		IJEFRM
CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@@H]([C@@H](C)C=O)C(=O)C=C12	ZINC000026470487	563032050	/nfs/dbraw/zinc/03/20/50/563032050.db2.gz	HQTRGVTXQWSLRW-ZEPKPWQNSA-N	-1	0	432.557	4.522	1	30		IJEFRM
CCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1	ZINC000038142596	563096095	/nfs/dbraw/zinc/09/60/95/563096095.db2.gz	QAFXJLKSSNVBDG-SFZDQAMXSA-N	-1	0	447.539	4.877	1	30		IJEFRM
Cc1cccnc1-c1ccc(Oc2ccc(S(=O)(=O)[N-]c3nccs3)cc2C#N)cc1	ZINC000095581387	563187583	/nfs/dbraw/zinc/18/75/83/563187583.db2.gz	OJJRRRDMJLVNIU-UHFFFAOYSA-N	-1	0	448.529	4.978	1	30		IJEFRM
CCCCCCCC/C=C\C=C\C=C\[C@@H](SC[C@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000040164380	571756190	/nfs/dbraw/zinc/75/61/90/571756190.db2.gz	KRTWHKZMWCZCIK-VRZYSOTLSA-N	-1	0	441.634	4.535	1	30	endogenous,in-man	IJEFRM
N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2[C@H]2C=CC=CO2)cc1Cl	ZINC000062224770	581098493	/nfs/dbraw/zinc/09/84/93/581098493.db2.gz	DQHHUEYMKOMMQD-XKCSPQBFSA-N	-1	0	431.879	4.534	1	30		IJEFRM
CC(C)(Oc1ccc(C#N)cc1)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1	ZINC000027758339	563046829	/nfs/dbraw/zinc/04/68/29/563046829.db2.gz	HFMOTQLJYSDUDP-GFLRHQKQSA-N	-1	0	436.508	4.652	1	30		IJEFRM
O=C(N=S(=O)([O-])c1cc2cccc(Br)c2o1)Nc1ccc(Cl)cc1	ZINC000028086761	563050202	/nfs/dbraw/zinc/05/02/02/563050202.db2.gz	ZMCOUFTZJZOBMU-UHFFFAOYSA-N	-1	0	429.679	4.564	1	30		IJEFRM
COc1cc(C(=O)OC[C@@H](C)CC2=C([O-])c3ccccc3C(=O)C2=O)c(O)c2ccccc12	ZINC000028386671	563054258	/nfs/dbraw/zinc/05/42/58/563054258.db2.gz	GBGSRKSUJQDTJH-AWEZNQCLSA-N	-1	0	446.455	4.628	1	30		IJEFRM
CCCCCCCCCCCCc1ccc(NC(=O)[C@H]([NH3+])COP(=O)([O-])[O-])cc1	ZINC000038155353	563096745	/nfs/dbraw/zinc/09/67/45/563096745.db2.gz	LEXPXIZYFRSZSD-HXUWFJFHSA-N	-1	0	428.510	4.525	1	30		IJEFRM
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)c3cc(CCC(=O)[O-])[n+](CC(=O)[O-])cc3CC[C@H]12	ZINC000038940080	563098545	/nfs/dbraw/zinc/09/85/45/563098545.db2.gz	OSDURHXYMXPYAH-PJTSNVSCSA-O	-1	0	428.593	4.522	1	30		IJEFRM
COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)[O-])c2ccccc2)ccc1C	ZINC000045375227	563133700	/nfs/dbraw/zinc/13/37/00/563133700.db2.gz	FZVUSQZMCWMVEM-LRHXISMSSA-N	-1	0	426.513	4.810	1	30		IJEFRM
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2cccc(OC(F)(F)F)c2)c1O	ZINC000066098315	563157997	/nfs/dbraw/zinc/15/79/97/563157997.db2.gz	CRZJOWGXXWBYFY-SNAWJCMRSA-N	-1	0	431.160	4.648	1	30		IJEFRM
C[C@H](c1cccc2ccccc21)[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000253700325	581094782	/nfs/dbraw/zinc/09/47/82/581094782.db2.gz	VTSXTPMKHFFGTJ-CFJRQAHESA-N	-1	0	446.572	4.783	1	30		IJEFRM
COc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)ccc1OC(=O)c1cccs1	ZINC000061878121	522007945	/nfs/dbraw/zinc/00/79/45/522007945.db2.gz	CDKLQCPPFNJWII-JJFYIABZSA-N	-1	0	430.869	4.774	1	30		IJEFRM
COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2cc(OC)cc(OC)c2)cc1	ZINC000028110143	563050827	/nfs/dbraw/zinc/05/08/27/563050827.db2.gz	BKOOULKRMYPLAF-VHXPQNKSSA-N	-1	0	432.472	4.676	1	30		IJEFRM
CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(CC)s2)cc1	ZINC000066078206	563157785	/nfs/dbraw/zinc/15/77/85/563157785.db2.gz	ILZODEOZEIRDNY-UHFFFAOYSA-N	-1	0	438.619	4.981	1	30		IJEFRM
Cc1nsc([N-]S(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1	ZINC000095584904	563188723	/nfs/dbraw/zinc/18/87/23/563188723.db2.gz	QCSHEAVOKYIGDL-UHFFFAOYSA-N	-1	0	448.529	4.978	1	30		IJEFRM
C[C@@H](c1ccc2ccccc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013472973	581094747	/nfs/dbraw/zinc/09/47/47/581094747.db2.gz	HJQAHFSQODKSPR-IGUJJWBZSA-N	-1	0	446.572	4.783	1	30		IJEFRM
O=C(C=Cc1ccc(OCc2ccc3ccccc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1[O-]	ZINC000003949303	562939779	/nfs/dbraw/zinc/93/97/79/562939779.db2.gz	RQGVZKQWFKFPHB-NTUHNPAUSA-N	-1	0	449.470	4.596	1	30		IJEFRM
NC(=O)CCCC[C@@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C([O-])O1	ZINC000006579551	562948140	/nfs/dbraw/zinc/94/81/40/562948140.db2.gz	PIWYTNVDRKDXMT-DEOSSOPVSA-N	-1	0	425.550	4.620	1	30		IJEFRM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC#N)cc1	ZINC000013585241	562995012	/nfs/dbraw/zinc/99/50/12/562995012.db2.gz	JQFXPRPZRVAQMJ-UHFFFAOYSA-N	-1	0	434.583	4.895	1	30		IJEFRM
CCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1	ZINC000038142622	563096189	/nfs/dbraw/zinc/09/61/89/563096189.db2.gz	ROCGKKMRGZDQHU-OAQYLSRUSA-N	-1	0	435.528	4.868	1	30		IJEFRM
CC(C)c1ccc([C@@H](SC[C@H](NC(=O)[C@H](C)CS)C(=O)[O-])c2ccccc2)cc1	ZINC000040862947	563108363	/nfs/dbraw/zinc/10/83/63/563108363.db2.gz	ITDNBONJRSUFBI-CZAAIQMYSA-N	-1	0	431.623	4.768	1	30		IJEFRM
N#Cc1ncc2cc(COc3cccc(CCC(=O)[O-])c3)n(CCC3CCCCC3)c2n1	ZINC000040933883	563112309	/nfs/dbraw/zinc/11/23/09/563112309.db2.gz	UHQGMIAMZZAVQJ-UHFFFAOYSA-N	-1	0	432.524	4.870	1	30		IJEFRM
CCCCCCCCCCCC/C=C\[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@H](O)CCC(=O)[O-]	ZINC000042784653	563115763	/nfs/dbraw/zinc/11/57/63/563115763.db2.gz	SHGPUOHVVQXGGH-MDRCPREYSA-N	-1	0	431.639	4.593	1	30		IJEFRM
COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)[O-])c2ccccc2)ccc1F	ZINC000045336592	563131499	/nfs/dbraw/zinc/13/14/99/563131499.db2.gz	AKHWDHRUVKJZKN-TUQRYJEVSA-N	-1	0	430.476	4.641	1	30		IJEFRM
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2cccc(Br)c2)c1O	ZINC000066073974	563157307	/nfs/dbraw/zinc/15/73/07/563157307.db2.gz	KGKZSVBVXSAVOB-SNAWJCMRSA-N	-1	0	426.060	4.512	1	30		IJEFRM
CC(C)(CNC(=O)c1ccc2ccccc2c1O)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000082149227	563172961	/nfs/dbraw/zinc/17/29/61/563172961.db2.gz	NDCJHHRTICGYAL-UHFFFAOYSA-N	-1	0	429.472	4.583	1	30		IJEFRM
C=CCc1cc2cc(-c3cn(-c4cccc(C(=O)[O-])c4)c(=S)[nH]3)c(=O)oc2c(OC)c1	ZINC000082154788	563173544	/nfs/dbraw/zinc/17/35/44/563173544.db2.gz	UKBNGSYHDLSJFI-UHFFFAOYSA-N	-1	0	434.473	4.744	1	30		IJEFRM
N#Cc1cc(Oc2ccccc2-c2ccccc2)ccc1S(=O)(=O)[N-]c1ncns1	ZINC000095582372	563187856	/nfs/dbraw/zinc/18/78/56/563187856.db2.gz	OIRDKGSIGYBVHL-UHFFFAOYSA-N	-1	0	434.502	4.670	1	30		IJEFRM
C=C(C)[C@H]1Cc2c(oc3cc(OC)cc([O-])c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3	ZINC000013373267	574413180	/nfs/dbraw/zinc/41/31/80/574413180.db2.gz	CNWSDOLXOOXOCZ-CQSZACIVSA-N	-1	0	448.471	4.985	1	30	endogenous,in-man	IJEFRM
C=C(C)[C@@H]1Cc2c(oc3cc(OC)cc([O-])c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3	ZINC000013373266	574413208	/nfs/dbraw/zinc/41/32/08/574413208.db2.gz	CNWSDOLXOOXOCZ-AWEZNQCLSA-N	-1	0	448.471	4.985	1	30	endogenous,in-man	IJEFRM
C=C(C)c1oc2cc3oc(=O)c(-c4ccc(OC)c(OC)c4)c([O-])c3c(OC)c2c1OC	ZINC000014766513	291386613	/nfs/dbraw/zinc/38/66/13/291386613.db2.gz	LREPZESSDJCNNE-UHFFFAOYSA-N	-1	0	438.432	4.979	1	30	biogenic,in-vitro	IJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)c1ccc(-c2ccccc2)cc1	ZINC000013472957	562988156	/nfs/dbraw/zinc/98/81/56/562988156.db2.gz	LZXLVSWNKGNKNT-VWNXMTODSA-N	-1	0	444.556	4.660	1	30		IJEFRM
C[C@H](c1ccc2ccccc2c1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013472974	562988175	/nfs/dbraw/zinc/98/81/75/562988175.db2.gz	HJQAHFSQODKSPR-LZGLPUDESA-N	-1	0	446.572	4.783	1	30		IJEFRM
CCCCCCCN1c2ccccc2O[C@H](CCOc2ccccc2CC(=O)[O-])C1=O	ZINC000036757768	563095743	/nfs/dbraw/zinc/09/57/43/563095743.db2.gz	FDTNPGNXZBBZIQ-HSZRJFAPSA-N	-1	0	425.525	4.847	1	30		IJEFRM
CCCCCCCN1c2ccccc2O[C@@H](CCOc2ccccc2CC(=O)[O-])C1=O	ZINC000036757769	563095770	/nfs/dbraw/zinc/09/57/70/563095770.db2.gz	FDTNPGNXZBBZIQ-QHCPKHFHSA-N	-1	0	425.525	4.847	1	30		IJEFRM
CCCCCCC[C@H]1C(=O)C=C(I)[C@@H]1OCCCCCC(=O)[O-]	ZINC000049872239	563140498	/nfs/dbraw/zinc/14/04/98/563140498.db2.gz	AEIHLYLFNBJVQX-KBXCAEBGSA-N	-1	0	436.330	4.895	1	30		IJEFRM
COc1c2ccoc2cc([O-])c1C(/C=C(\C)N1CCCC1)=C1C(=O)c2ccccc2C1=O	ZINC000064447672	563153219	/nfs/dbraw/zinc/15/32/19/563153219.db2.gz	BCPDTSBQWNJPQH-FYWRMAATSA-N	-1	0	429.472	4.979	1	30		IJEFRM
Cc1cncnc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1	ZINC000095581006	563187466	/nfs/dbraw/zinc/18/74/66/563187466.db2.gz	DRAOWYUBHIBVCX-UHFFFAOYSA-N	-1	0	442.500	4.917	1	30		IJEFRM
CO[C@]1(C(C)C)C=C2C(=O)C[C@@]3(C)[C@](C)(COC(=O)CCC(=O)[O-])CCC[C@]3(C)[C@H]2CC1	ZINC000045367216	563133124	/nfs/dbraw/zinc/13/31/24/563133124.db2.gz	NASOHMFLGZORKU-CIHKHTDDSA-N	-1	0	448.600	4.948	1	30		IJEFRM
CC(C)(c1ccc(NC(=O)c2ncc(C#N)[n-]2)c(C2=CCC(C)(C)CC2)c1)N1CCOCC1	ZINC000098052875	563200419	/nfs/dbraw/zinc/20/04/19/563200419.db2.gz	BPOAALXUMAXZIT-UHFFFAOYSA-N	-1	0	447.583	4.694	1	30		IJEFRM
O=C([O-])CCCCO/N=C(/c1ccccc1)[C@H](Cc1ccc(Cl)cc1)n1ccnc1	ZINC000004624420	562943419	/nfs/dbraw/zinc/94/34/19/562943419.db2.gz	MVLFFWAWLSEFGL-QGPJFTJVSA-N	-1	0	425.916	4.996	1	30		IJEFRM
COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc(OC)cc2OC)cc1	ZINC000028107382	563050739	/nfs/dbraw/zinc/05/07/39/563050739.db2.gz	JSIMPZCKNAMCFY-GYHWCHFESA-N	-1	0	432.472	4.676	1	30		IJEFRM
CC(C)(Oc1ccc(C#N)cc1)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1	ZINC000036242533	563092322	/nfs/dbraw/zinc/09/23/22/563092322.db2.gz	HFMOTQLJYSDUDP-FHQZEHALSA-N	-1	0	436.508	4.652	1	30		IJEFRM
COc1ccc(OCCOc2ccc(CC3=C([O-])c4ccccc4C(=O)C3=O)cc2)cc1	ZINC000040938241	563113160	/nfs/dbraw/zinc/11/31/60/563113160.db2.gz	RQDFXWBBMXVGHA-UHFFFAOYSA-N	-1	0	430.456	4.587	1	30		IJEFRM
N#CCCN1CCC(c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCCCC3)c2)CC1	ZINC000095577865	563186476	/nfs/dbraw/zinc/18/64/76/563186476.db2.gz	NCGAWJMJSZBSLI-UHFFFAOYSA-N	-1	0	428.540	4.584	1	30		IJEFRM
C=C(C)[C@H]1Cc2c(oc3cc([O-])cc(O)c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3	ZINC000013373269	562985742	/nfs/dbraw/zinc/98/57/42/562985742.db2.gz	UIBUSXFOXNXBAR-CYBMUJFWSA-N	-1	0	434.444	4.682	1	30		IJEFRM
CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@H]([C@H](C)C=O)C(=O)C=C12	ZINC000026473623	563032163	/nfs/dbraw/zinc/03/21/63/563032163.db2.gz	HQTRGVTXQWSLRW-KAAUXXNMSA-N	-1	0	432.557	4.522	1	30		IJEFRM
CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1[C@@H](O)C[P@@](=O)([O-])O	ZINC000043640912	563120997	/nfs/dbraw/zinc/12/09/97/563120997.db2.gz	VDNUOTUEHHFXCO-SFTDATJTSA-N	-1	0	433.570	4.997	1	30		IJEFRM
CCCCCCCCCCCCCCCC(=O)N1CCC[C@@H]1[C@@H](O)C[P@@](=O)([O-])O	ZINC000043640911	563121003	/nfs/dbraw/zinc/12/10/03/563121003.db2.gz	VDNUOTUEHHFXCO-RTWAWAEBSA-N	-1	0	433.570	4.997	1	30		IJEFRM
CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@H]([C@@H](C)C=O)C(=O)C=C12	ZINC000026470501	563032063	/nfs/dbraw/zinc/03/20/63/563032063.db2.gz	HQTRGVTXQWSLRW-JPBCMVQISA-N	-1	0	432.557	4.522	1	30		IJEFRM
COc1c(C(=O)OC[C@H](C)CC2=C([O-])c3ccccc3C(=O)C2=O)ccc2ccccc21	ZINC000028459977	563054991	/nfs/dbraw/zinc/05/49/91/563054991.db2.gz	OTKJZYWARYVFPT-OAHLLOKOSA-N	-1	0	430.456	4.923	1	30		IJEFRM
O=C1c2nc(-c3ccccn3)[n-]c2C(=O)C(Sc2ccc(Br)cc2)=C1Cl	ZINC000029047591	563072761	/nfs/dbraw/zinc/07/27/61/563072761.db2.gz	QWYBLRFSUYZYKC-UHFFFAOYSA-N	-1	0	446.713	4.856	1	30		IJEFRM
CCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1	ZINC000038142594	563096067	/nfs/dbraw/zinc/09/60/67/563096067.db2.gz	QAFXJLKSSNVBDG-BQXQKYNTSA-N	-1	0	447.539	4.877	1	30		IJEFRM
CN(C)c1ccc(/C=C/C(=O)c2c([O-])cc(/C=C/c3ccc(N(C)C)cc3)oc2=O)cc1	ZINC000045506314	563134933	/nfs/dbraw/zinc/13/49/33/563134933.db2.gz	VBQIGZXKOUQUAG-KAVGSWPWSA-N	-1	0	430.504	4.544	1	30		IJEFRM
C=C[C@H](c1ccc(O)c(OC)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccccc3)oc1-2	ZINC000049116542	563138857	/nfs/dbraw/zinc/13/88/57/563138857.db2.gz	JRFVOMWWESIGRR-OAHLLOKOSA-N	-1	0	432.428	4.609	1	30		IJEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncc(F)cn2)ccc1Oc1ccccc1-c1ccccc1	ZINC000095583444	563188287	/nfs/dbraw/zinc/18/82/87/563188287.db2.gz	PFDKZSNWVDKXEA-UHFFFAOYSA-N	-1	0	446.463	4.747	1	30		IJEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1	ZINC000026492679	563032511	/nfs/dbraw/zinc/03/25/11/563032511.db2.gz	QAOHBKVQRBLPLN-UHFFFAOYSA-N	-1	0	432.501	4.816	1	30		IJEFRM
CC(C)(Oc1ccccc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1	ZINC000027752550	563046856	/nfs/dbraw/zinc/04/68/56/563046856.db2.gz	CZDKCNXUHKTAES-GFLRHQKQSA-N	-1	0	436.508	4.652	1	30		IJEFRM
O=C([O-])C(Cc1ccccc1[N+](=O)[O-])=NNc1nc(-c2ccc3ccccc3c2)cs1	ZINC000038226043	563097109	/nfs/dbraw/zinc/09/71/09/563097109.db2.gz	MWYBZEVDXGIDDC-HKOYGPOVSA-N	-1	0	432.461	4.967	1	30		IJEFRM
Cc1cn(Cc2ccccn2)c2c1cccc2C=CC(=O)[N-]S(=O)(=O)c1cccs1	ZINC000045244933	563126311	/nfs/dbraw/zinc/12/63/11/563126311.db2.gz	CJMCOJNSXYHQCJ-ZHACJKMWSA-N	-1	0	437.546	4.813	1	30		IJEFRM
Cc1cn(Cc2cccnc2)c2c1cccc2C=CC(=O)[N-]S(=O)(=O)c1cccs1	ZINC000045245836	563126664	/nfs/dbraw/zinc/12/66/64/563126664.db2.gz	NBWOOBPDGYJIHO-MDZDMXLPSA-N	-1	0	437.546	4.813	1	30		IJEFRM
Cc1[n-]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1cccc2nsnc21	ZINC000015961226	563020489	/nfs/dbraw/zinc/02/04/89/563020489.db2.gz	QTTLPAZWBPVUPY-AWQFTUOYSA-N	-1	0	428.315	4.713	1	30		IJEFRM
COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2[O-])cc1	ZINC000084689234	563176073	/nfs/dbraw/zinc/17/60/73/563176073.db2.gz	LJHVHMVJYAPNBM-NTEUORMPSA-N	-1	0	441.487	4.516	1	30		IJEFRM