smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2	ZINC000015120983	291074682	/nfs/dbraw/zinc/07/46/82/291074682.db2.gz	JSSMZDOORNIHOT-HNNXBMFYSA-N	-1	0	370.401	3.982	1	30	biogenic,in-vitro	FHEFRM
COC1=CC(=O)C(=O)C(C[C@@]2(C)[C@@H]3CC[C@]4(CO4)C[C@@]3(C)CC[C@@H]2C)=C1[O-]	ZINC000042876999	205098186	/nfs/dbraw/zinc/09/81/86/205098186.db2.gz	GADBSBRCTMKTAH-NASZQUBRSA-N	-1	0	374.477	3.882	1	30		FHEFRM
CCOc1ccc(/C=C2\CN(CC(=O)[O-])c3c(C)cccc3C2=O)cc1	ZINC000103220819	205988889	/nfs/dbraw/zinc/98/88/89/205988889.db2.gz	VWJPHBXXLDPJAT-LFIBNONCSA-N	-1	0	351.402	3.565	1	30		FHEFRM
C[C@@H]1C/C=C/CCC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1	ZINC000169293855	206249668	/nfs/dbraw/zinc/24/96/68/206249668.db2.gz	FJVQHTGEXYKKBS-XDRMLTLGSA-N	-1	0	350.798	3.704	1	30		FHEFRM
CN(C)c1ccc(-c2nc(NC3CCCCCC3)[n-]c(=O)c2C#N)cc1	ZINC000003649580	219524182	/nfs/dbraw/zinc/52/41/82/219524182.db2.gz	NTCSMNRPUAOYFQ-UHFFFAOYSA-N	-1	0	351.454	3.922	1	30		FHEFRM
C=C1OC=C(c2c(OC)cc3oc(-c4ccccc4)cc(O)c-3c2=O)C1=O	ZINC000095486326	291074356	/nfs/dbraw/zinc/07/43/56/291074356.db2.gz	MBHKUSDWWLNSNP-UHFFFAOYSA-N	-1	0	362.337	3.628	1	30	biogenic,in-vitro	FHEFRM
CC[C@H](C)C([O-])=C1C(=O)[C@@H](CC=C(C)C)[C@@](O)(C(=O)CC=C(C)C)C1=O	ZINC000005115034	204193675	/nfs/dbraw/zinc/19/36/75/204193675.db2.gz	QHRQNLXYMFCGPB-PDSXEYIOSA-N	-1	0	362.466	3.625	1	30	in-vitro	FHEFRM
CCN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000013660585	204543460	/nfs/dbraw/zinc/54/34/60/204543460.db2.gz	JZHZQCPUCYHPQS-CMLHKUKGSA-N	-1	0	368.414	3.714	1	30		FHEFRM
CC(C)(C)c1ccc(-c2c(C#N)c(S(C)(=O)=O)sc2C(=O)[O-])cc1	ZINC000038147738	205038639	/nfs/dbraw/zinc/03/86/39/205038639.db2.gz	LJUFNIFNORSETG-UHFFFAOYSA-N	-1	0	363.460	3.686	1	30		FHEFRM
C[C@@H]1C[C@H]2C[C@@H]2C=CC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1	ZINC000169370355	206255276	/nfs/dbraw/zinc/25/52/76/206255276.db2.gz	YXWAGDSTADMCGH-RKLKPEPHSA-N	-1	0	362.809	3.560	1	30		FHEFRM
C=C(C)[C@@H]1CC(=O)c2c(O)c(C(C)C)c(O)c(O)c2[C@@]1(C)CCC(=O)[O-]	ZINC000014817242	291074234	/nfs/dbraw/zinc/07/42/34/291074234.db2.gz	UJXCXNZYTUFKHP-YBTHPKLGSA-N	-1	0	362.422	3.828	1	30	biogenic,in-vitro	FHEFRM
COc1cc2oc(C(C)(C)O)cc2c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000095099540	291077858	/nfs/dbraw/zinc/07/78/58/291077858.db2.gz	SKPKCFKAJRFIKT-RMKNXTFCSA-N	-1	0	368.385	3.976	1	30	biogenic,in-vitro	FHEFRM
CC[C@@H](C)C(=O)C1=C([O-])[C@](O)(CC=C(C)C)C(=O)[C@H](CC=C(C)C)C1=O	ZINC000005424425	204208705	/nfs/dbraw/zinc/20/87/05/204208705.db2.gz	VISQWZWNDCYFMY-PZPWOCDFSA-N	-1	0	362.466	3.625	1	30	endogenous,in-man	FHEFRM
C/C(=N\NC(=S)Nc1ccc(C)cc1)c1c([O-])ccc2ccc(=O)oc21	ZINC000040834326	205083046	/nfs/dbraw/zinc/08/30/46/205083046.db2.gz	OEPILMXHRGDBAE-CIAFOILYSA-N	-1	0	367.430	3.518	1	30		FHEFRM
Cc1cc([O-])c(C(=O)/C=C/C=C2/N(C)c3ccccc3C2(C)C)c(=O)o1	ZINC000040918815	205084743	/nfs/dbraw/zinc/08/47/43/205084743.db2.gz	BXUIKZAMCHNJEM-PFMZDYLOSA-N	-1	0	351.402	3.704	1	30		FHEFRM
CCCCCCCOc1ccc(CC[C@@](C)([NH3+])COP(=O)([O-])[O-])cc1	ZINC000044032233	205106130	/nfs/dbraw/zinc/10/61/30/205106130.db2.gz	NMRLBSIYIBOLLJ-GOSISDBHSA-N	-1	0	373.430	3.795	1	30	in-vitro	FHEFRM
CC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)=C([O-])[C@](O)(CC=C(C)C)C1=O	ZINC000100017262	560053878	/nfs/dbraw/zinc/05/38/78/560053878.db2.gz	IEHWDPKFDXJDJL-VFNWGFHPSA-N	-1	0	362.466	3.625	1	30	biogenic,in-vitro	FHEFRM
O=C1Nc2ccc(Cl)c([O-])c2[C@](C#Cc2ccccc2)(C(F)(F)F)N1	ZINC000026268362	203867577	/nfs/dbraw/zinc/86/75/77/203867577.db2.gz	DQXSYOAXKHONNK-MRXNPFEDSA-N	-1	0	366.726	3.990	1	30		FHEFRM
O=C(N=S(=O)([O-])c1ccc2ccoc2c1)Nc1ccc(Cl)cc1	ZINC000003787131	204110184	/nfs/dbraw/zinc/11/01/84/204110184.db2.gz	SPCMDHYHPJKSJU-UHFFFAOYSA-N	-1	0	350.783	3.801	1	30		FHEFRM
N#Cc1cccc(C[C@H](CC(=O)[O-])NC(=O)c2ccc3ccccc3c2)c1	ZINC000049069572	205169459	/nfs/dbraw/zinc/16/94/59/205169459.db2.gz	LXVGOTPIIBWHTE-HXUWFJFHSA-N	-1	0	358.397	3.527	1	30		FHEFRM
CCC(=O)C(=Cc1ccc(OCC(=O)[O-])c(Cl)c1Cl)C(=O)CC	ZINC000169340593	206251810	/nfs/dbraw/zinc/25/18/10/206251810.db2.gz	OFJVNEUZYNXOPI-UHFFFAOYSA-N	-1	0	359.205	3.798	1	30		FHEFRM
CC[C@H](C)C(=O)C1=C([O-])[C@](O)(CC=C(C)C)C(=O)[C@@H](CC=C(C)C)C1=O	ZINC000100772820	571817214	/nfs/dbraw/zinc/81/72/14/571817214.db2.gz	VISQWZWNDCYFMY-GXZWQRSESA-N	-1	0	362.466	3.625	1	30	endogenous,in-man	FHEFRM
COC1=C2C(C)(C)C(=O)CC[C@]2(C)c2c([O-])c3oc(C)cc3c(O)c2C1=O	ZINC000095911295	291076629	/nfs/dbraw/zinc/07/66/29/291076629.db2.gz	PFEXJRQTPJBQFN-OAQYLSRUSA-N	-1	0	370.401	3.896	1	30	biogenic,in-vitro	FHEFRM
N#C[C@H](C(=O)[O-])[C@@H]1c2ccccc2N(Cc2ccc(C(F)(F)F)cc2)C1=O	ZINC000013494101	204532688	/nfs/dbraw/zinc/53/26/88/204532688.db2.gz	WQSLYTXYUKXSPX-HOCLYGCPSA-N	-1	0	374.318	3.560	1	30		FHEFRM
C=C1C(=O)C(=C)C(C)C(=O)C1=C(CCCCCC(=O)[O-])c1cccnc1	ZINC000038153636	205039315	/nfs/dbraw/zinc/03/93/15/205039315.db2.gz	YKGIXGOMOSUPPZ-RQZCQDPDSA-N	-1	0	353.418	3.915	1	30		FHEFRM
COc1cc([O-])c(C(=O)/C=C/c2ccccc2)cc1CN1CCSCC1	ZINC000040934381	205084969	/nfs/dbraw/zinc/08/49/69/205084969.db2.gz	SBVDABTXXSXNJT-BQYQJAHWSA-N	-1	0	369.486	3.846	1	30		FHEFRM
COc1ccc(OC)c(/C=C/C(=O)c2ccc3oc(=O)cc(C)c3c2[O-])c1	ZINC000058506790	205275298	/nfs/dbraw/zinc/27/52/98/205275298.db2.gz	GIOXHHOPPNWZRC-QPJJXVBHSA-N	-1	0	366.369	3.720	1	30		FHEFRM
O=S(=O)([N-]c1ccc2c(c1)/C(=N/O)c1ccccc1-2)c1ccccc1F	ZINC000102940068	222315298	/nfs/dbraw/zinc/31/52/98/222315298.db2.gz	SJHNCEZKOYCERN-XUTLUUPISA-N	-1	0	368.389	3.834	1	30		FHEFRM
CCCCC[C@H](O)/C=C/[C@@H](C=O)[C@H](C/C=C\CCCC(=O)[O-])C(C)=O	ZINC000100359926	571803248	/nfs/dbraw/zinc/80/32/48/571803248.db2.gz	WJWAORNTZNRHBP-LBONXFAWSA-N	-1	0	352.471	3.705	1	30	endogenous,in-man	FHEFRM
COc1cc(N=Cc2c([O-])c3ccccc3oc2=O)c(OC)cc1Cl	ZINC000012489470	204467335	/nfs/dbraw/zinc/46/73/35/204467335.db2.gz	LLDJGTCUSSPZHW-AWQFTUOYSA-N	-1	0	359.765	3.920	1	30		FHEFRM
CC(C)CSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)[O-])cn1	ZINC000028821782	204890038	/nfs/dbraw/zinc/89/00/38/204890038.db2.gz	AZDSNQSQFYETDZ-UHFFFAOYSA-N	-1	0	355.419	3.652	1	30		FHEFRM
O=C(C=Cc1ccc(C=C2SC(=O)NC2=O)cc1)c1ccccc1[O-]	ZINC000038267036	205039751	/nfs/dbraw/zinc/03/97/51/205039751.db2.gz	LULMUXFXDSSSRB-LFXKSGLVSA-N	-1	0	351.383	3.612	1	30		FHEFRM
O=C(C=Cc1ccc(Br)cc1)[N-]S(=O)(=O)c1ccccc1	ZINC000046708762	205138367	/nfs/dbraw/zinc/13/83/67/205138367.db2.gz	CMXYAKJWSSIKRS-DHZHZOJOSA-N	-1	0	366.236	3.808	1	30		FHEFRM
C[C@H](C#N)[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(Cl)ccc1Cl	ZINC000049048914	205168190	/nfs/dbraw/zinc/16/81/90/205168190.db2.gz	NYWOWIJSARHKPP-BCTVWOGZSA-N	-1	0	353.205	3.877	1	30		FHEFRM
C[C@@H](C#N)[C@@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(Cl)ccc1Cl	ZINC000049048901	205168880	/nfs/dbraw/zinc/16/88/80/205168880.db2.gz	NYWOWIJSARHKPP-ZKANADHPSA-N	-1	0	353.205	3.877	1	30		FHEFRM
C[C@H](C#N)[C@@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(Cl)ccc1Cl	ZINC000049048905	205169184	/nfs/dbraw/zinc/16/91/84/205169184.db2.gz	NYWOWIJSARHKPP-VPTHRUTESA-N	-1	0	353.205	3.877	1	30		FHEFRM
N#C[C@H](C(=O)[O-])[C@H]1c2ccccc2N(Cc2ccc(C(F)(F)F)cc2)C1=O	ZINC000100785756	205948014	/nfs/dbraw/zinc/94/80/14/205948014.db2.gz	WQSLYTXYUKXSPX-GOEBONIOSA-N	-1	0	374.318	3.560	1	30		FHEFRM
CC(C)Sc1sc(C(=O)[O-])c(-c2cc(O)c(O)c(O)c2)c1C#N	ZINC000169329723	206251413	/nfs/dbraw/zinc/25/14/13/206251413.db2.gz	DGJOMQLSYQRKEP-UHFFFAOYSA-N	-1	0	351.405	3.602	1	30		FHEFRM
CC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@@H]2C/C(=C\CCCC(=O)[O-])C[C@H]12	ZINC000005194425	560201288	/nfs/dbraw/zinc/20/12/88/560201288.db2.gz	HIFJCPQKFCZDDL-XVSRNDDYSA-N	-1	0	360.494	3.541	1	30	in-vitro	FHEFRM
CCCCCCCCc1ccc2[nH]c([C@H]([NH3+])COP(=O)([O-])[O-])nc2c1	ZINC000038149378	205039325	/nfs/dbraw/zinc/03/93/25/205039325.db2.gz	FZEKCWYSFVMPDZ-CQSZACIVSA-N	-1	0	369.402	3.575	1	30		FHEFRM
C[C@@H]1C[C@H]2C[C@@H]2C=CC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1	ZINC000135707061	206128962	/nfs/dbraw/zinc/12/89/62/206128962.db2.gz	YXWAGDSTADMCGH-ZXMKJRAASA-N	-1	0	362.809	3.560	1	30		FHEFRM
CC[C@H](C)C(=O)C1=C([O-])[C@](O)(CC=C(C)C)C(=O)[C@H](CC=C(C)C)C1=O	ZINC000005424463	204208296	/nfs/dbraw/zinc/20/82/96/204208296.db2.gz	VISQWZWNDCYFMY-ZSDSOXJFSA-N	-1	0	362.466	3.625	1	30	endogenous,in-man	FHEFRM
COc1ccc([C@H]2CC(=O)C=C(c3ccc(C(=O)[O-])cc3)C2)cc1OC	ZINC000036388287	205014385	/nfs/dbraw/zinc/01/43/85/205014385.db2.gz	YUONOGSQUREWKO-QGZVFWFLSA-N	-1	0	352.386	3.932	3	30		FHEFRM
CC1=C(C)C(=O)C([C@@H](CCCC#CC(=O)[O-])c2ccccc2)=C(C)C1=O	ZINC000101244197	209223351	/nfs/dbraw/zinc/22/33/51/209223351.db2.gz	ZNCLWMJDPFYFDI-SFHVURJKSA-N	-1	0	350.414	3.833	1	30		FHEFRM
CC[C@@H](C)C(=O)C1=C([O-])[C@@](O)(CC=C(C)C)C(=O)[C@@H](CC=C(C)C)C1=O	ZINC000100124797	209208533	/nfs/dbraw/zinc/20/85/33/209208533.db2.gz	VISQWZWNDCYFMY-LRAJWGHMSA-N	-1	0	362.466	3.625	1	30	in-man	FHEFRM
COc1cccc(/C=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc32)c1	ZINC000098083294	209205078	/nfs/dbraw/zinc/20/50/78/209205078.db2.gz	IORKIBPLYNCOOO-YBFXNURJSA-N	-1	0	357.387	3.551	1	30		FHEFRM
CN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000008377475	207231468	/nfs/dbraw/zinc/23/14/68/207231468.db2.gz	UCSWGGNPHWOILR-NGDANQHJSA-N	-1	0	356.378	3.758	1	30		FHEFRM
N#Cc1ccc(OCc2ccsc2)cc1O[C@H](C(=O)[O-])c1ccoc1	ZINC000013558025	207466368	/nfs/dbraw/zinc/46/63/68/207466368.db2.gz	LDZMHMVIHUHHKB-KRWDZBQOSA-N	-1	0	355.371	3.996	1	30		FHEFRM
CCOc1ccccc1/C=C1\CN(CC(=O)[O-])c2c(C)cccc2C1=O	ZINC000103175992	535485337	/nfs/dbraw/zinc/48/53/37/535485337.db2.gz	ALFWZABUTJFCMK-LFIBNONCSA-N	-1	0	351.402	3.565	1	30		FHEFRM
CCCC(=Nc1ccc(N)cc1)C1=C([O-])[C@@H](C(=O)OC)C(C)(C)CC1=O	ZINC000101751355	209228749	/nfs/dbraw/zinc/22/87/49/209228749.db2.gz	HYMFXVNMIAPJKO-NIZGNDASSA-N	-1	0	358.438	3.742	1	30		FHEFRM
CC(C=CC(=O)C1=C([O-])CN(C)C1=O)=Cc1ccc(F)c2ccccc12	ZINC000100757391	209216996	/nfs/dbraw/zinc/21/69/96/209216996.db2.gz	MYOSYEIPYYMILF-CWOSXULZSA-N	-1	0	351.377	3.792	1	30		FHEFRM
C=C[C@@]12Cc3cc(OCC(=O)[O-])c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027899366	207942573	/nfs/dbraw/zinc/94/25/73/207942573.db2.gz	WWJNYGAZRNOKCU-QGZVFWFLSA-N	-1	0	353.201	3.932	1	30		FHEFRM
CC(C)(COC(=O)c1ccccc1)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000100076947	291075261	/nfs/dbraw/zinc/07/52/61/291075261.db2.gz	IEHVESOICXKEAC-UHFFFAOYSA-N	-1	0	364.397	3.994	1	30	biogenic,in-vitro	FHEFRM
N#Cc1cnc(C(=O)Nc2ccc(CCC(=O)[O-])cc2C2=CCCCC2)[n-]1	ZINC000103281335	209251099	/nfs/dbraw/zinc/25/10/99/209251099.db2.gz	OVRWOXAUBMLRHV-UHFFFAOYSA-N	-1	0	364.405	3.508	1	30		FHEFRM
CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000008227369	207225361	/nfs/dbraw/zinc/22/53/61/207225361.db2.gz	MQMPIRJXQYLFHC-SMFDUERQSA-N	-1	0	368.414	3.714	1	30		FHEFRM
COC(=O)[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2[O-])[C@@]2(C)CCCC(C)(C)[C@H]12	ZINC000049778013	560083800	/nfs/dbraw/zinc/08/38/00/560083800.db2.gz	ASSVIZYNXLMGSM-LTBCBRHQSA-N	-1	0	360.450	3.538	1	30	biogenic,in-vitro	FHEFRM
O=C([O-])c1cccc(-c2ccc(C=NNc3ccc([N+](=O)[O-])cc3)o2)c1	ZINC000013142323	207452888	/nfs/dbraw/zinc/45/28/88/207452888.db2.gz	JUPQYTORKCHMOD-ODLFYWEKSA-N	-1	0	351.318	3.999	1	30		FHEFRM
CC1=C(C)C(=O)C([C@H](CCCC#CC(=O)[O-])c2ccccc2)=C(C)C1=O	ZINC000043781106	208310195	/nfs/dbraw/zinc/31/01/95/208310195.db2.gz	ZNCLWMJDPFYFDI-GOSISDBHSA-N	-1	0	350.414	3.833	1	30		FHEFRM
CC1(C)CC=C(c2cc(CCO)ccc2NC(=O)c2ncc(C#N)[n-]2)CC1	ZINC000103285606	209251990	/nfs/dbraw/zinc/25/19/90/209251990.db2.gz	JMFAMIHAUCISAL-UHFFFAOYSA-N	-1	0	364.449	3.662	1	30		FHEFRM
CC(C)(O)Cc1ccc(NC(=O)c2ncc(C#N)[n-]2)c(C2=CCCCC2)c1	ZINC000103285596	209252110	/nfs/dbraw/zinc/25/21/10/209252110.db2.gz	DFIDHIDWEMCQMU-UHFFFAOYSA-N	-1	0	364.449	3.804	1	30		FHEFRM
CCOc1ccc(/C=C2\CN(CC(=O)[O-])c3ccc(C)cc3C2=O)cc1	ZINC000103207324	209248220	/nfs/dbraw/zinc/24/82/20/209248220.db2.gz	ASHALCMCOWKLTQ-LFIBNONCSA-N	-1	0	351.402	3.565	1	30		FHEFRM
O=C([O-])c1cccc(NC2=C(Cl)C(=O)O[C@H]2OC(=O)c2ccccc2)c1	ZINC000100888146	209219475	/nfs/dbraw/zinc/21/94/75/209219475.db2.gz	PBZUDAQSSDLDGD-SQVRNEIYSA-N	-1	0	373.748	3.637	1	30		FHEFRM
CC1=C([O-])[C@](C)(Cc2ccc(I)cc2)SC1=O	ZINC000013553946	207467507	/nfs/dbraw/zinc/46/75/07/207467507.db2.gz	LGONZPJEKDSQJF-ZDUSSCGKSA-N	-1	0	360.216	3.698	1	30		FHEFRM
CCCCCCCCCCCCCC[C@@H]([NH3+])CN(CC(=O)[O-])CC(=O)[O-]	ZINC000043860736	208310171	/nfs/dbraw/zinc/31/01/71/208310171.db2.gz	ZJAXFVBLNWDCMN-GOSISDBHSA-N	-1	0	372.550	3.876	1	30		FHEFRM
COc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1	ZINC000045319052	208330467	/nfs/dbraw/zinc/33/04/67/208330467.db2.gz	KXRKQACOTJQHKS-KGENOOAVSA-N	-1	0	367.430	3.642	1	30		FHEFRM
O=C(/C=C/c1ccccc1)c1ccccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000013827278	207486919	/nfs/dbraw/zinc/48/69/19/207486919.db2.gz	OGXMZMFIGCCBGG-ZHACJKMWSA-N	-1	0	355.337	3.844	1	30		FHEFRM
CCCCCCCCc1ccc(CC[C@@H]([NH3+])COP(=O)([O-])[O-])cc1	ZINC000036178138	208148907	/nfs/dbraw/zinc/14/89/07/208148907.db2.gz	JBPVYJJIRRUCJU-GOSISDBHSA-N	-1	0	357.431	3.959	1	30		FHEFRM
COC(=O)[C@@]1(C)CC[C@H]2[C@]3(C)CCC[C@@](C)(C(=O)[O-])[C@H]3CC[C@]2(C=O)C1	ZINC000040395597	208251063	/nfs/dbraw/zinc/25/10/63/208251063.db2.gz	KQWVDSAWYJGJQI-KIOJNPINSA-N	-1	0	364.482	3.842	1	30		FHEFRM
COC1=CC(=O)C(=O)C(C[C@@]2(C)[C@@H]3CC[C@]4(CO4)C[C@]3(C)CC[C@@H]2C)=C1[O-]	ZINC000044386825	208313912	/nfs/dbraw/zinc/31/39/12/208313912.db2.gz	GADBSBRCTMKTAH-XAYDSTPHSA-N	-1	0	374.477	3.882	1	30		FHEFRM
C=CCO/N=C(\C)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000028977063	220591788	/nfs/dbraw/zinc/59/17/88/220591788.db2.gz	NPCYHYDWZKOUSW-CAOOACKPSA-N	-1	0	356.753	3.528	1	30		FHEFRM
CCOc1ccc(/C=C2\CN(CC(=O)[O-])c3c(Cl)cccc3C2=O)cc1	ZINC000103175980	132237001	/nfs/dbraw/zinc/23/70/01/132237001.db2.gz	NTMNLSBGCSZRJZ-GXDHUFHOSA-N	-1	0	371.820	3.910	1	30		FHEFRM
C=C1[C@H](C)CC[C@@]2(C)c3c(OC)c(O)c(C(C)(C)O)c(O)c3C(=O)C[C@H]12	ZINC000033832626	291074672	/nfs/dbraw/zinc/07/46/72/291074672.db2.gz	NHLQPIOUCQBSFL-NNJUXLKUSA-N	-1	0	360.450	3.780	1	30	biogenic,in-vitro	FHEFRM
C[C@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	ZINC000100041768	291078505	/nfs/dbraw/zinc/07/85/05/291078505.db2.gz	GKYNTHGILUMXQI-GANVMJIZSA-N	-1	0	356.462	3.810	1	30	biogenic,in-vitro	FHEFRM
COc1cccc2c1c(C(=O)CC(=O)C(=O)[O-])cn2Cc1ccc(F)cc1	ZINC000101143213	209222006	/nfs/dbraw/zinc/22/20/06/209222006.db2.gz	GSMHULZNHJSXPP-MFOYZWKCSA-N	-1	0	369.348	3.547	1	30		FHEFRM
C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(Cl)=C([O-])C3=O	ZINC000013603681	220078506	/nfs/dbraw/zinc/07/85/06/220078506.db2.gz	LTWBQTKGRSVOPR-FQEVSTJZSA-N	-1	0	368.772	3.854	1	30		FHEFRM
COC(=O)[C@@]1(C)CC[C@@H]2[C@]3(C)CCC[C@@](C)(C(=O)[O-])[C@@H]3CC[C@]2(C=O)C1	ZINC000040395594	208250197	/nfs/dbraw/zinc/25/01/97/208250197.db2.gz	KQWVDSAWYJGJQI-YKAMNDFBSA-N	-1	0	364.482	3.842	1	30		FHEFRM
N#Cc1ccc2c(c1)C(=N\[O-])/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2	ZINC000101658873	209229066	/nfs/dbraw/zinc/22/90/66/209229066.db2.gz	WMWBLSQJLJPGHW-YIYUENNCSA-N	-1	0	370.290	3.544	1	30		FHEFRM
O=C([O-])C(=O)CC(=O)c1cccc(NC(=O)C=Cc2ccc(Cl)cc2)c1	ZINC000101626576	209227568	/nfs/dbraw/zinc/22/75/68/209227568.db2.gz	TVGDGROMNKHJPS-GIBFOZDASA-N	-1	0	371.776	3.701	1	30		FHEFRM
CCCCCCCCc1ccc(CC[C@H]([NH3+])COP(=O)([O-])[O-])cc1	ZINC000036178134	208150614	/nfs/dbraw/zinc/15/06/14/208150614.db2.gz	JBPVYJJIRRUCJU-SFHVURJKSA-N	-1	0	357.431	3.959	1	30		FHEFRM
Cc1ccc(NC2=C(Cl)C(=O)c3nc(-c4cccnc4)[n-]c3C2=O)cc1	ZINC000040379565	208248587	/nfs/dbraw/zinc/24/85/87/208248587.db2.gz	FJIRIQMJMUXAKN-UHFFFAOYSA-N	-1	0	364.792	3.722	1	30		FHEFRM
C=C[C@H](c1ccccc1)C1(O)c2cccc(O)c2C(=O)c2c(O)cccc21	ZINC000005853157	210104961	/nfs/dbraw/zinc/10/49/61/210104961.db2.gz	OQOLQTJRBOLEFT-OAHLLOKOSA-N	-1	0	358.393	3.848	1	30		FHEFRM
CCOc1ccc2c(c1)NC(=O)[C@H](c1oc(-c3ccccc3)cc1[O-])S2	ZINC000102946043	222314769	/nfs/dbraw/zinc/31/47/69/222314769.db2.gz	ORVDMFFAKNGAAC-MOPGFXCFSA-N	-1	0	367.426	3.507	1	30		FHEFRM
CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C([O-])[C@](O)(CC=C(C)C)C1=O	ZINC000100017267	210243027	/nfs/dbraw/zinc/24/30/27/210243027.db2.gz	IEHWDPKFDXJDJL-BTYIYWSLSA-N	-1	0	362.466	3.625	1	30	biogenic,in-vitro	FHEFRM
CCCCCCOc1ccc(N(CC(=O)[O-])C(=O)[C@@H](C)CS)cc1	ZINC000028263530	211486393	/nfs/dbraw/zinc/48/63/93/211486393.db2.gz	CCTIQPYYLLIQPU-AWEZNQCLSA-N	-1	0	353.484	3.629	1	30		FHEFRM
Cc1nc([N-]S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)ccc1F	ZINC000096258212	222103073	/nfs/dbraw/zinc/10/30/73/222103073.db2.gz	UWNYAFXSMIWCBL-UHFFFAOYSA-N	-1	0	367.405	3.869	1	30		FHEFRM
N#Cc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)[N-]2	ZINC000101658828	222280661	/nfs/dbraw/zinc/28/06/61/222280661.db2.gz	KFSROFNHUIHUCE-SQFISAMPSA-N	-1	0	355.275	3.549	1	30		FHEFRM
Cc1ccc(Cn2cc(C(=O)CC(=O)C(=O)[O-])c3c2cccc3O)c(C)c1	ZINC000102398758	222294960	/nfs/dbraw/zinc/29/49/60/222294960.db2.gz	AWFNIPNYHSUVOW-OCKHKDLRSA-N	-1	0	365.385	3.721	1	30		FHEFRM
C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	ZINC000015120982	291074630	/nfs/dbraw/zinc/07/46/30/291074630.db2.gz	BDPWAJXXQWRYNV-HNNXBMFYSA-N	-1	0	356.374	3.679	1	30	biogenic,in-vitro	FHEFRM
Cc1cccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1	ZINC000016934213	211174200	/nfs/dbraw/zinc/17/42/00/211174200.db2.gz	FMDUJXYNHHHEMO-SMFDUERQSA-N	-1	0	352.415	3.927	1	30		FHEFRM
N#Cc1c(=O)[n-]c2c(c1-c1ccc([N+](=O)[O-])cc1)CCCc1ccccc1-2	ZINC000001661846	210365953	/nfs/dbraw/zinc/36/59/53/210365953.db2.gz	MTRQHXFJAFZDNX-UHFFFAOYSA-N	-1	0	357.369	3.977	1	30		FHEFRM
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2ccsc2)c1O	ZINC000066078040	221239932	/nfs/dbraw/zinc/23/99/32/221239932.db2.gz	ZBWWQZGIMUNOQB-OWOJBTEDSA-N	-1	0	353.193	3.811	1	30		FHEFRM
O=C([O-])c1cccc(NC2=C(Cl)C(=O)O[C@@H]2OC(=O)c2ccccc2)c1	ZINC000100888144	222256678	/nfs/dbraw/zinc/25/66/78/222256678.db2.gz	PBZUDAQSSDLDGD-OFBHVFLISA-N	-1	0	373.748	3.637	1	30		FHEFRM
CCOc1ccccc1/C=C1\CN(CC(=O)[O-])c2c(Cl)cccc2C1=O	ZINC000103220828	222325900	/nfs/dbraw/zinc/32/59/00/222325900.db2.gz	SDTIMDNKYDHSMT-GXDHUFHOSA-N	-1	0	371.820	3.910	1	30		FHEFRM
CCOP(=O)(CCCN(O)C(=O)CCCc1ccccc1)OCC	ZINC000103301475	222333282	/nfs/dbraw/zinc/33/32/82/222333282.db2.gz	VANBSTANGRWSCU-UHFFFAOYSA-N	-1	0	357.387	3.883	1	30		FHEFRM
Cc1cccc(Cn2cc(C(=O)CC(=O)C(=O)[O-])c3c2cccc3O)c1C	ZINC000102397068	222295234	/nfs/dbraw/zinc/29/52/34/222295234.db2.gz	RLQRLTXYOSCLGD-OCKHKDLRSA-N	-1	0	365.385	3.721	1	30		FHEFRM
C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C([O-])=C(Cl)C3=O	ZINC000013603683	211042829	/nfs/dbraw/zinc/04/28/29/211042829.db2.gz	GFSTXJGZOHAHPQ-FQEVSTJZSA-N	-1	0	368.772	3.697	1	30		FHEFRM
COc1cccc(-c2ccc(-n3ccc4[nH]c(=O)c(C#N)c([O-])c43)cc2)c1	ZINC000068250469	221314196	/nfs/dbraw/zinc/31/41/96/221314196.db2.gz	BKKUISBNIKCUKT-UHFFFAOYSA-N	-1	0	357.369	3.572	1	30		FHEFRM
CCC[C@@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)cc(OCC)c1C	ZINC000071332794	221343739	/nfs/dbraw/zinc/34/37/39/221343739.db2.gz	YMPZBDYONMDQKD-FQEVSTJZSA-N	-1	0	356.422	3.790	1	30		FHEFRM
CC1=C([O-])[C@@](C)(Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)SC1=O	ZINC000101146104	222263094	/nfs/dbraw/zinc/26/30/94/222263094.db2.gz	KTBOOMBVZWRZQS-HXUWFJFHSA-N	-1	0	353.443	3.859	1	30		FHEFRM
CC[C@@H](C)C(=O)C1=C([O-])[C@](O)(CC=C(C)C)C(=O)[C@@H](CC=C(C)C)C1=O	ZINC000100772819	571817027	/nfs/dbraw/zinc/81/70/27/571817027.db2.gz	VISQWZWNDCYFMY-WIEQDCTASA-N	-1	0	362.466	3.625	1	30	endogenous,in-man	FHEFRM
C=CCN(CC)S(=O)(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C	ZINC000013747381	210143097	/nfs/dbraw/zinc/14/30/97/210143097.db2.gz	BLMLNPURHBAVAY-UHFFFAOYSA-N	-1	0	367.515	3.808	1	30		FHEFRM
COC(=O)[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2[O-])[C@@]2(C)CCCC(C)(C)[C@H]12	ZINC000100077587	291076623	/nfs/dbraw/zinc/07/66/23/291076623.db2.gz	RNEHPGKHMXYLIX-LTBCBRHQSA-N	-1	0	360.450	3.538	1	30	biogenic,in-vitro	FHEFRM
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2ccccc2F)c1O	ZINC000066066287	221239311	/nfs/dbraw/zinc/23/93/11/221239311.db2.gz	FDWILVGSVZPDAZ-AATRIKPKSA-N	-1	0	365.154	3.888	1	30		FHEFRM
C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1c([O-])cc(C)oc1=O	ZINC000103222428	222325903	/nfs/dbraw/zinc/32/59/03/222325903.db2.gz	IREWLGVLCKKAJK-UDWIEESQSA-N	-1	0	355.419	3.922	1	30		FHEFRM
COc1ccc2c(c1)c(C(=O)CC(=O)C(=O)[O-])cn2Cc1ccc(F)cc1	ZINC000101456680	222275540	/nfs/dbraw/zinc/27/55/40/222275540.db2.gz	NDWVEFJDUGTQNP-OCKHKDLRSA-N	-1	0	369.348	3.547	1	30		FHEFRM
CC[C@H](C)C(=O)C1=C([O-])[C@@](O)(CC=C(C)C)C(=O)[C@H](CC=C(C)C)C1=O	ZINC000005424462	574412496	/nfs/dbraw/zinc/41/24/96/574412496.db2.gz	VISQWZWNDCYFMY-PDSXEYIOSA-N	-1	0	362.466	3.625	1	30	endogenous,in-man	FHEFRM
CC[C@H](C)C(=O)C1=C([O-])[C@@](O)(CC=C(C)C)C(=O)[C@@H](CC=C(C)C)C1=O	ZINC000100124803	574417236	/nfs/dbraw/zinc/41/72/36/574417236.db2.gz	VISQWZWNDCYFMY-VFCRVFHLSA-N	-1	0	362.466	3.625	1	30	endogenous,in-man	FHEFRM
COC(=O)[C@@]1(C)CC[C@H]2[C@]3(C)CCC[C@@](C)(C(=O)[O-])[C@@H]3CC[C@]2(C=O)C1	ZINC000040395595	211742594	/nfs/dbraw/zinc/74/25/94/211742594.db2.gz	KQWVDSAWYJGJQI-IZHPWYNYSA-N	-1	0	364.482	3.842	1	30		FHEFRM
Cc1c(Cl)cccc1N=Nc1c([O-])c2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000072178105	221450108	/nfs/dbraw/zinc/45/01/08/221450108.db2.gz	ZVZARABUIKULKL-ZHZULCJRSA-N	-1	0	358.741	3.809	1	30		FHEFRM
Cc1c(Cl)cccc1N=Nc1c([O-])c2cccc([N+](=O)[O-])c2[nH]c1=O	ZINC000096910630	222137962	/nfs/dbraw/zinc/13/79/62/222137962.db2.gz	TYUUWDTWTCSGDB-ZHZULCJRSA-N	-1	0	358.741	3.809	1	30		FHEFRM
CN(C(=S)c1c([O-])c2cc(Cl)ccc2n(C)c1=O)c1ccccc1	ZINC000100832880	222253592	/nfs/dbraw/zinc/25/35/92/222253592.db2.gz	YMZSSLOWXABMKK-OBGWFSINSA-N	-1	0	358.850	3.777	1	30		FHEFRM
COc1cccc2c1c(C(=O)CC(=O)C(=O)[O-])cn2Cc1cccc(F)c1	ZINC000101718402	222282406	/nfs/dbraw/zinc/28/24/06/222282406.db2.gz	OLEQHARKFQIMPD-MFOYZWKCSA-N	-1	0	369.348	3.547	1	30		FHEFRM
N#Cc1ccc(Cc2nc3c(ccc4c3CCCC4)c(C(=O)[O-])c2O)cc1	ZINC000028603968	518196509	/nfs/dbraw/zinc/19/65/09/518196509.db2.gz	UIKAGPBEJOIXGJ-UHFFFAOYSA-N	-1	0	358.397	3.980	1	30		FHEFRM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OS(=O)(=O)[O-]	ZINC000085589876	574416716	/nfs/dbraw/zinc/41/67/16/574416716.db2.gz	WAQBISPOEAOCOG-QSMSVPEVSA-N	-1	0	368.495	3.706	1	30	endogenous,in-man	FHEFRM
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)[O-]	ZINC000085589864	574416719	/nfs/dbraw/zinc/41/67/19/574416719.db2.gz	WAQBISPOEAOCOG-XEZGLNCPSA-N	-1	0	368.495	3.706	1	30	endogenous,in-man	FHEFRM
C=CCSc1nc(=O)c(CC)c(C(=O)c2cccc3ccccc32)[n-]1	ZINC000028635245	210165111	/nfs/dbraw/zinc/16/51/11/210165111.db2.gz	WIVKZPQXSIGSNI-UHFFFAOYSA-N	-1	0	350.443	3.995	1	30		FHEFRM
C[C@@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	ZINC000118914541	291078343	/nfs/dbraw/zinc/07/83/43/291078343.db2.gz	GKYNTHGILUMXQI-GMMDVLCTSA-N	-1	0	356.462	3.810	1	30	biogenic,in-vitro	FHEFRM
COc1ccc([C@@H](CC(=O)[O-])C2=C(C)C(=O)c3ccccc3C2=O)cc1	ZINC000095595923	221968257	/nfs/dbraw/zinc/96/82/57/221968257.db2.gz	LSGGLAYFGMRQAW-QGZVFWFLSA-N	-1	0	350.370	3.649	1	30		FHEFRM
COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCCC3)cc2)c([O-])c1	ZINC000096921673	222140382	/nfs/dbraw/zinc/14/03/82/222140382.db2.gz	DJACETCABAZSNP-IZZDOVSWSA-N	-1	0	351.402	3.533	1	30		FHEFRM
Cc1ccccc1Cc1cccc2c(C3C(=O)C(=O)C=C([O-])C3=O)c[nH]c21	ZINC000100838238	222253883	/nfs/dbraw/zinc/25/38/83/222253883.db2.gz	UFCYUULATUNWPM-UHFFFAOYSA-N	-1	0	359.381	3.930	1	30		FHEFRM
COc1ccc2c(C(=O)CC(=O)C(=O)[O-])cn(Cc3ccc(F)cc3)c2c1	ZINC000101151035	222263697	/nfs/dbraw/zinc/26/36/97/222263697.db2.gz	WONSGFPKXMEKTD-OCKHKDLRSA-N	-1	0	369.348	3.547	1	30		FHEFRM
CCCCCC(=O)/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)[O-]	ZINC000027639771	519921117	/nfs/dbraw/zinc/92/11/17/519921117.db2.gz	VXPBDCBTMSKCKZ-BKIHCVCISA-N	-1	0	352.471	3.683	2	30		FHEFRM
CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CCCO	ZINC000085493039	291076093	/nfs/dbraw/zinc/07/60/93/291076093.db2.gz	ZGUSVPIJHXOQOX-GBESFXJTSA-N	-1	0	360.535	3.883	1	30	biogenic,in-vitro	FHEFRM
COc1ccc(-c2ccc(-n3ccc4[nH]c(=O)c(C#N)c([O-])c43)cc2)cc1	ZINC000096911255	222138828	/nfs/dbraw/zinc/13/88/28/222138828.db2.gz	JGZDBTDVMUJECT-UHFFFAOYSA-N	-1	0	357.369	3.572	1	30		FHEFRM
Cc1ccc(C)c(Cn2cc(C(=O)CC(=O)C(=O)[O-])c3c2cccc3O)c1	ZINC000102400200	222295429	/nfs/dbraw/zinc/29/54/29/222295429.db2.gz	FOVOUHPESVUBQF-OCKHKDLRSA-N	-1	0	365.385	3.721	1	30		FHEFRM
CCOc1ccc2c(c1)NC(=O)[C@@H](c1oc(-c3ccccc3)cc1[O-])S2	ZINC000102946045	222314617	/nfs/dbraw/zinc/31/46/17/222314617.db2.gz	ORVDMFFAKNGAAC-RTBURBONSA-N	-1	0	367.426	3.507	1	30		FHEFRM
CCOc1ccc2c(c1)NC(=O)[C@@H](c1oc(-c3ccccc3)cc1[O-])S2	ZINC000102946041	222315615	/nfs/dbraw/zinc/31/56/15/222315615.db2.gz	ORVDMFFAKNGAAC-RBUKOAKNSA-N	-1	0	367.426	3.507	1	30		FHEFRM
O=C1OC(CCC#Cc2ccc(Cc3ccc(F)cc3)s2)=C([O-])C1O	ZINC000100802116	222254334	/nfs/dbraw/zinc/25/43/34/222254334.db2.gz	LAOMWOJSAQXDAJ-INIZCTEOSA-N	-1	0	358.390	3.863	1	30		FHEFRM
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2cccc(F)c2)c1O	ZINC000066101449	221241402	/nfs/dbraw/zinc/24/14/02/221241402.db2.gz	QRBVIAAIJJAJEM-SNAWJCMRSA-N	-1	0	365.154	3.888	1	30		FHEFRM
COc1ccc([C@H](CC(=O)[O-])C2=C(C)C(=O)c3ccccc3C2=O)cc1	ZINC000103100858	222321361	/nfs/dbraw/zinc/32/13/61/222321361.db2.gz	LSGGLAYFGMRQAW-KRWDZBQOSA-N	-1	0	350.370	3.649	1	30		FHEFRM
Cc1ccccc1/C=C1\S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O	ZINC000016934211	220196818	/nfs/dbraw/zinc/19/68/18/220196818.db2.gz	IEQDWGLWWUZFAG-CMLHKUKGSA-N	-1	0	352.415	3.927	1	30		FHEFRM
CCCCCCCCCCCCCC[C@H]([NH3+])CN(CC(=O)[O-])CC(=O)[O-]	ZINC000043860734	220950253	/nfs/dbraw/zinc/95/02/53/220950253.db2.gz	ZJAXFVBLNWDCMN-SFHVURJKSA-N	-1	0	372.550	3.876	1	30		FHEFRM
CC#C[C@H](CC(=O)[O-])c1ccc(Oc2ncc(Br)cn2)cc1	ZINC000071340900	221343455	/nfs/dbraw/zinc/34/34/55/221343455.db2.gz	USGBHZYCIIHVDP-GFCCVEGCSA-N	-1	0	361.195	3.613	1	30		FHEFRM
O=C1OC(CCC#Cc2ccc(Cc3ccc(F)cc3)s2)=C([O-])C1O	ZINC000100802114	222254374	/nfs/dbraw/zinc/25/43/74/222254374.db2.gz	LAOMWOJSAQXDAJ-MRXNPFEDSA-N	-1	0	358.390	3.863	1	30		FHEFRM
CCOC(=O)c1c(C)oc2c1c(/C=N/CCC(=O)[O-])c(O)c1ccccc21	ZINC000101676999	222281268	/nfs/dbraw/zinc/28/12/68/222281268.db2.gz	RUZRZEJIFSSCIA-UFFVCSGVSA-N	-1	0	369.373	3.670	1	30		FHEFRM
Cc1cccc(C)c1Cn1cc(C(=O)CC(=O)C(=O)[O-])c2c1cccc2O	ZINC000102397570	222295030	/nfs/dbraw/zinc/29/50/30/222295030.db2.gz	QWPSQFAXIOSKLJ-OCKHKDLRSA-N	-1	0	365.385	3.721	1	30		FHEFRM
CC[C@H](C)C([O-])=C1C(=O)[C@@H](CC=C(C)C)[C@](O)(C(=O)CC=C(C)C)C1=O	ZINC000005115037	560200542	/nfs/dbraw/zinc/20/05/42/560200542.db2.gz	QHRQNLXYMFCGPB-ZSDSOXJFSA-N	-1	0	362.466	3.625	1	30	in-vitro	FHEFRM
C=CCO/N=C(\CC)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000028977068	220591238	/nfs/dbraw/zinc/59/12/38/220591238.db2.gz	QJSHAWLVXZBBGB-WOJGMQOQSA-N	-1	0	370.780	3.918	1	30		FHEFRM
COc1ccccc1/C=N/c1c(O)cc(S(=O)(=O)[O-])c2ccccc21	ZINC000098082545	222226934	/nfs/dbraw/zinc/22/69/34/222226934.db2.gz	PTLWFFNMLAJXPL-YBFXNURJSA-N	-1	0	357.387	3.551	1	30		FHEFRM
O=C(/C=C/c1coc2ccccc2c1=O)c1c(=O)oc2ccccc2c1[O-]	ZINC000103289377	222332099	/nfs/dbraw/zinc/33/20/99/222332099.db2.gz	WGOFWGYJPZJEDF-MDZDMXLPSA-N	-1	0	360.321	3.501	1	30		FHEFRM
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OS(=O)(=O)[O-]	ZINC000085589868	574416715	/nfs/dbraw/zinc/41/67/15/574416715.db2.gz	WAQBISPOEAOCOG-ZOFHRBRSSA-N	-1	0	368.495	3.706	1	30	endogenous,in-man	FHEFRM
Cn1cccc1-c1cc(-c2ccc(Br)cc2)[n-]c(=O)c1C#N	ZINC000013920216	220099001	/nfs/dbraw/zinc/09/90/01/220099001.db2.gz	KSELWLNUJPDTPD-UHFFFAOYSA-N	-1	0	354.207	3.682	1	30		FHEFRM
C[C@@H]1C/C=C/CCC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1	ZINC000014614742	220128258	/nfs/dbraw/zinc/12/82/58/220128258.db2.gz	FJVQHTGEXYKKBS-CJRGTMQESA-N	-1	0	350.798	3.704	1	30		FHEFRM
CCN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000016931595	220196916	/nfs/dbraw/zinc/19/69/16/220196916.db2.gz	LZGMOZWHPZDNQS-SMFDUERQSA-N	-1	0	368.414	3.714	1	30		FHEFRM
CC#C[C@@H](CC(=O)[O-])c1ccc(Oc2ncc(Br)cn2)cc1	ZINC000071340899	221343819	/nfs/dbraw/zinc/34/38/19/221343819.db2.gz	USGBHZYCIIHVDP-LBPRGKRZSA-N	-1	0	361.195	3.613	1	30		FHEFRM
O=c1[nH]c2c(cccc2[N+](=O)[O-])c([O-])c1N=Nc1ccc(F)c(Cl)c1	ZINC000096910639	222138086	/nfs/dbraw/zinc/13/80/86/222138086.db2.gz	AMRHOQDXTSAUIT-MOSHPQCFSA-N	-1	0	362.704	3.640	1	30		FHEFRM
COc1cc(C=CC(O)=CC(=O)c2ccc(O)cc2)cc(OC)c1OC	ZINC000103139771	222322466	/nfs/dbraw/zinc/32/24/66/222322466.db2.gz	LXMFMLKUKGGCOG-RYWHRAMASA-N	-1	0	356.374	3.756	1	30		FHEFRM
C[C@@H]1C[C@H]2C[C@@H]2C=CC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1	ZINC000101585663	222277859	/nfs/dbraw/zinc/27/78/59/222277859.db2.gz	YXWAGDSTADMCGH-NEHQNTPFSA-N	-1	0	362.809	3.560	1	30		FHEFRM
C=CCN(C(=O)c1c([O-])c2c(Cl)cccc2n(C)c1=O)c1ccccc1	ZINC000102215314	222291919	/nfs/dbraw/zinc/29/19/19/222291919.db2.gz	XWNDFCDIGZWBGT-UHFFFAOYSA-N	-1	0	368.820	3.730	1	30		FHEFRM
CCOc1ccc2c(c1)NC(=O)[C@H](c1oc(-c3ccccc3)cc1[O-])S2	ZINC000102946039	222315584	/nfs/dbraw/zinc/31/55/84/222315584.db2.gz	ORVDMFFAKNGAAC-OALUTQOASA-N	-1	0	367.426	3.507	1	30		FHEFRM