smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]32)c(=O)[nH]1	ZINC000001530371	374237016	/nfs/dbraw/zinc/23/70/16/374237016.db2.gz	UASRYODFRYWBRC-PXMDKTAGSA-N	-1	0	345.208	-1.524	40	0		EAABRM
Cn1c([O-])c(-n2[nH]c(=O)n(-c3ccccc3)c2=O)c(=O)n(C)c1=O	ZINC000001566724	289791461	/nfs/dbraw/zinc/79/14/61/289791461.db2.gz	XEWADLPKYNLKSB-UHFFFAOYSA-N	-1	0	331.288	-1.081	40	0		EAABRM
C[C@H]1[C@@H](n2[n-]c(=O)n(C)c2=O)c2ccccc2-n2c(=O)n(C)c(=O)n21	ZINC000001580185	374237684	/nfs/dbraw/zinc/23/76/84/374237684.db2.gz	LCONSCFTRQSKPM-GZMMTYOYSA-N	-1	0	344.331	-1.310	40	0		EAABRM
C[C@@H]1[C@@H](n2[n-]c(=O)n(C)c2=O)c2ccccc2-n2c(=O)n(C)c(=O)n21	ZINC000001580186	374238046	/nfs/dbraw/zinc/23/80/46/374238046.db2.gz	LCONSCFTRQSKPM-LDYMZIIASA-N	-1	0	344.331	-1.310	40	0		EAABRM
C[C@H]1[C@H](n2[n-]c(=O)n(C)c2=O)c2ccccc2-n2c(=O)n(C)c(=O)n21	ZINC000001580187	300710768	/nfs/dbraw/zinc/71/07/68/300710768.db2.gz	LCONSCFTRQSKPM-KWQFWETISA-N	-1	0	344.331	-1.310	40	0		EAABRM
C[C@@H]1[C@H](n2[n-]c(=O)n(C)c2=O)c2ccccc2-n2c(=O)n(C)c(=O)n21	ZINC000001580188	297822863	/nfs/dbraw/zinc/82/28/63/297822863.db2.gz	LCONSCFTRQSKPM-KCJUWKMLSA-N	-1	0	344.331	-1.310	40	0		EAABRM
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NCC(=O)[O-])cc1	ZINC000001729831	201518453	/nfs/dbraw/zinc/51/84/53/201518453.db2.gz	SXCZARVBJXUPLE-UHFFFAOYSA-N	-1	0	343.361	-1.410	40	0		EAABRM
CC(=O)Nc1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000002243479	375152209	/nfs/dbraw/zinc/15/22/09/375152209.db2.gz	IPROLSVTVHAQLE-DIACKHNESA-N	-1	0	327.289	-1.084	40	0		EAABRM
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000002566274	374239689	/nfs/dbraw/zinc/23/96/89/374239689.db2.gz	YYZJRQOAVRANIE-JBDRJPRFSA-N	-1	0	344.368	-1.890	40	0		EAABRM
[NH3+][C@@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000003872732	375225913	/nfs/dbraw/zinc/22/59/13/375225913.db2.gz	HYHSBSXUHZOYLX-NTSWFWBYSA-N	-1	0	336.326	-1.721	40	0	in-vitro	EAABRM
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000004095503	374239110	/nfs/dbraw/zinc/23/91/10/374239110.db2.gz	DMJWGQPYNRPLGA-KQYNXXCUSA-N	-1	0	330.193	-1.106	40	0	in-vitro,metabolite	EAABRM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]32)c(=O)[nH]1	ZINC000004097050	374240712	/nfs/dbraw/zinc/24/07/12/374240712.db2.gz	UASRYODFRYWBRC-UUOKFMHZSA-N	-1	0	345.208	-1.524	40	0	endogenous,in-man	EAABRM
O=C([O-])/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000004098722	374980754	/nfs/dbraw/zinc/98/07/54/374980754.db2.gz	QOPSZFXPZWQLOG-VHCZEJTMSA-N	-1	0	342.300	-1.331	40	0	biogenic,in-vitro	EAABRM
CC(=O)Nc1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000004523468	201605323	/nfs/dbraw/zinc/60/53/23/201605323.db2.gz	IPROLSVTVHAQLE-OJROKELRSA-N	-1	0	327.289	-1.084	40	0		EAABRM
CC(=O)Nc1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000004523469	210213655	/nfs/dbraw/zinc/21/36/55/210213655.db2.gz	IPROLSVTVHAQLE-CYRBOEJBSA-N	-1	0	327.289	-1.084	40	0		EAABRM
CC(=O)Nc1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000004523470	210213645	/nfs/dbraw/zinc/21/36/45/210213645.db2.gz	IPROLSVTVHAQLE-LARJDALCSA-N	-1	0	327.289	-1.084	40	0		EAABRM
CC(=O)Nc1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000004523471	210214042	/nfs/dbraw/zinc/21/40/42/210214042.db2.gz	IPROLSVTVHAQLE-OIRVYTLQSA-N	-1	0	327.289	-1.084	40	0		EAABRM
CSCC[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]	ZINC000004530270	374414988	/nfs/dbraw/zinc/41/49/88/374414988.db2.gz	IJIGIXPOPAELGH-JGKVKWKGSA-N	-1	0	327.355	-3.255	40	0		EAABRM
CSCC[C@H](NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]	ZINC000004530272	374414611	/nfs/dbraw/zinc/41/46/11/374414611.db2.gz	IJIGIXPOPAELGH-CBHQDSPSSA-N	-1	0	327.355	-3.255	40	0		EAABRM
CSCC[C@@H](NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]	ZINC000004530273	374414164	/nfs/dbraw/zinc/41/41/64/374414164.db2.gz	IJIGIXPOPAELGH-OKNNCHMLSA-N	-1	0	327.355	-3.255	40	0		EAABRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004530275	374415123	/nfs/dbraw/zinc/41/51/23/374415123.db2.gz	OTXTVZCNOLCXPB-SYLRKERUSA-N	-1	0	343.332	-2.766	40	0		EAABRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004530277	374414386	/nfs/dbraw/zinc/41/43/86/374414386.db2.gz	OTXTVZCNOLCXPB-CLPYTZEMSA-N	-1	0	343.332	-2.766	40	0		EAABRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004530279	257868331	/nfs/dbraw/zinc/86/83/31/257868331.db2.gz	OTXTVZCNOLCXPB-VEGXAWMVSA-N	-1	0	343.332	-2.766	40	0		EAABRM
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@@H]32)c(=O)[nH]1	ZINC000004545949	374241718	/nfs/dbraw/zinc/24/17/18/374241718.db2.gz	UASRYODFRYWBRC-HFXAWCPLSA-N	-1	0	345.208	-1.524	40	0		EAABRM
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@@H]32)c(=O)[nH]1	ZINC000004545950	374241761	/nfs/dbraw/zinc/24/17/61/374241761.db2.gz	UASRYODFRYWBRC-FULWYAMNSA-N	-1	0	345.208	-1.524	40	0		EAABRM
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]32)c(=O)[nH]1	ZINC000004545951	210219495	/nfs/dbraw/zinc/21/94/95/210219495.db2.gz	UASRYODFRYWBRC-HAVMAKPUSA-N	-1	0	345.208	-1.524	40	0		EAABRM
O=C([O-])c1ccccc1C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004803787	304266998	/nfs/dbraw/zinc/26/69/98/304266998.db2.gz	BFMROEPNVMUGNL-FDKVEUBTSA-N	-1	0	327.289	-2.086	40	0		EAABRM
O=C([O-])c1ccccc1C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004803789	210280320	/nfs/dbraw/zinc/28/03/20/210280320.db2.gz	BFMROEPNVMUGNL-JVWRJRKNSA-N	-1	0	327.289	-2.086	40	0		EAABRM
O=C([O-])c1ccccc1C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O	ZINC000004803790	374241747	/nfs/dbraw/zinc/24/17/47/374241747.db2.gz	BFMROEPNVMUGNL-QDWKJQELSA-N	-1	0	327.289	-2.086	40	0		EAABRM
O=C([O-])c1ccccc1C(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O	ZINC000004803791	304267080	/nfs/dbraw/zinc/26/70/80/304267080.db2.gz	BFMROEPNVMUGNL-MCSZRVDOSA-N	-1	0	327.289	-2.086	40	0		EAABRM
C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]	ZINC000004899658	299224541	/nfs/dbraw/zinc/22/45/41/299224541.db2.gz	VIPNGHPLCAMVEB-FXQIFTODSA-N	-1	0	328.325	-2.395	40	0		EAABRM
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(NCC(=O)[O-])n1	ZINC000004919391	210324278	/nfs/dbraw/zinc/32/42/78/210324278.db2.gz	XYLOQYGJWSRLAS-UYMRUIBKSA-N	-1	0	340.296	-2.484	40	0		EAABRM
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(NCC(=O)[O-])n1	ZINC000004919396	210324294	/nfs/dbraw/zinc/32/42/94/210324294.db2.gz	XYLOQYGJWSRLAS-FOYZEKKQSA-N	-1	0	340.296	-2.484	40	0		EAABRM
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(NCC(=O)[O-])n1	ZINC000004919399	374241391	/nfs/dbraw/zinc/24/13/91/374241391.db2.gz	XYLOQYGJWSRLAS-AJRXIIKVSA-N	-1	0	340.296	-2.484	40	0		EAABRM
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(NCC(=O)[O-])n1	ZINC000004919407	210323937	/nfs/dbraw/zinc/32/39/37/210323937.db2.gz	XYLOQYGJWSRLAS-HPUXTKQPSA-N	-1	0	340.296	-2.484	40	0		EAABRM
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)NCC(=O)[O-])[C@@H](O)[C@H]1O	ZINC000005010514	210361173	/nfs/dbraw/zinc/36/11/73/210361173.db2.gz	MJEKUTDBGOEGON-FCGKXJCRSA-N	-1	0	338.280	-2.772	40	0		EAABRM
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)NCC(=O)[O-])[C@@H](O)[C@H]1O	ZINC000005010515	210360804	/nfs/dbraw/zinc/36/08/04/210360804.db2.gz	MJEKUTDBGOEGON-HIHLCYOISA-N	-1	0	338.280	-2.772	40	0		EAABRM
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)NCC(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000005010516	374243823	/nfs/dbraw/zinc/24/38/23/374243823.db2.gz	MJEKUTDBGOEGON-ZNWBZCOPSA-N	-1	0	338.280	-2.772	40	0		EAABRM
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)NCC(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000005010518	210360143	/nfs/dbraw/zinc/36/01/43/210360143.db2.gz	MJEKUTDBGOEGON-OUDXYJABSA-N	-1	0	338.280	-2.772	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](Oc2ccccc2C(=O)[O-])O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005197045	374723256	/nfs/dbraw/zinc/72/32/56/374723256.db2.gz	CPWDQTVVDKAHLL-PFFFPCNUSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1C(=O)[O-]	ZINC000005197048	374723620	/nfs/dbraw/zinc/72/36/20/374723620.db2.gz	CPWDQTVVDKAHLL-BGPZULBFSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@@H]1[C@@H](Oc2ccccc2C(=O)[O-])O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005197075	374722868	/nfs/dbraw/zinc/72/28/68/374722868.db2.gz	CPWDQTVVDKAHLL-AIUMHDJVSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1C(=O)[O-]	ZINC000005197077	374722464	/nfs/dbraw/zinc/72/24/64/374722464.db2.gz	CPWDQTVVDKAHLL-WHPHWUKISA-N	-1	0	341.316	-1.293	40	0		EAABRM
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(C(C)=O)c(=O)[n-]1	ZINC000005544775	374243119	/nfs/dbraw/zinc/24/31/19/374243119.db2.gz	WSXCNSWFRVAPEM-JFEMGPMLSA-N	-1	0	345.308	-2.807	40	0		EAABRM
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(C(C)=O)c(=O)[n-]1	ZINC000005544777	374243371	/nfs/dbraw/zinc/24/33/71/374243371.db2.gz	WSXCNSWFRVAPEM-YHZLNDEXSA-N	-1	0	345.308	-2.807	40	0		EAABRM
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c(=O)[n-]1	ZINC000005544934	295454492	/nfs/dbraw/zinc/45/44/92/295454492.db2.gz	YTUQCKKNKXPLCM-DALOQIEPSA-N	-1	0	337.716	-2.356	40	0		EAABRM
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c(=O)[n-]1	ZINC000005544936	295454293	/nfs/dbraw/zinc/45/42/93/295454293.db2.gz	YTUQCKKNKXPLCM-NUPWSADLSA-N	-1	0	337.716	-2.356	40	0		EAABRM
COc1nc2c(nc(N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000005546006	374242760	/nfs/dbraw/zinc/24/27/60/374242760.db2.gz	XEVQFEHJYUJYFP-DALOQIEPSA-N	-1	0	343.296	-3.317	40	0		EAABRM
COc1nc2c(nc(N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000005546008	374243867	/nfs/dbraw/zinc/24/38/67/374243867.db2.gz	XEVQFEHJYUJYFP-NUPWSADLSA-N	-1	0	343.296	-3.317	40	0		EAABRM
CC(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000005706638	278165270	/nfs/dbraw/zinc/16/52/70/278165270.db2.gz	YYZJRQOAVRANIE-XGEHTFHBSA-N	-1	0	344.368	-1.890	40	0		EAABRM
CC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000005706639	374245608	/nfs/dbraw/zinc/24/56/08/374245608.db2.gz	YYZJRQOAVRANIE-KZVJFYERSA-N	-1	0	344.368	-1.890	40	0		EAABRM
CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000005706640	374246174	/nfs/dbraw/zinc/24/61/74/374246174.db2.gz	YYZJRQOAVRANIE-HXFLIBJXSA-N	-1	0	344.368	-1.890	40	0		EAABRM
CSCC[C@@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005812403	295599456	/nfs/dbraw/zinc/59/94/56/295599456.db2.gz	SRNXMKFKDGBPJW-UFFKNHFXSA-N	-1	0	340.354	-2.022	40	0		EAABRM
CSCC[C@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005812405	374245119	/nfs/dbraw/zinc/24/51/19/374245119.db2.gz	SRNXMKFKDGBPJW-UEWQFTGXSA-N	-1	0	340.354	-2.022	40	0		EAABRM
CSCC[C@@H](C(=O)[O-])N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005812406	374245575	/nfs/dbraw/zinc/24/55/75/374245575.db2.gz	SRNXMKFKDGBPJW-FNBUAPEOSA-N	-1	0	340.354	-2.022	40	0		EAABRM
CSCC[C@H](C(=O)[O-])N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005812407	374245106	/nfs/dbraw/zinc/24/51/06/374245106.db2.gz	SRNXMKFKDGBPJW-VCMDJLOCSA-N	-1	0	340.354	-2.022	40	0		EAABRM
CC1(C)O[C@@H]2[C@H](O1)[C@@H](CS(C)(=O)=O)O[C@@H]2n1ncc(=O)[n-]c1=O	ZINC000006015235	374413689	/nfs/dbraw/zinc/41/36/89/374413689.db2.gz	WJOLFGCXPCLESC-QQRDMOCMSA-N	-1	0	347.349	-1.606	40	0		EAABRM
CC1(C)O[C@H]2[C@H](CS(C)(=O)=O)O[C@H](n3ncc(=O)[n-]c3=O)[C@@H]2O1	ZINC000006015236	374414492	/nfs/dbraw/zinc/41/44/92/374414492.db2.gz	WJOLFGCXPCLESC-MCNGFCJOSA-N	-1	0	347.349	-1.606	40	0		EAABRM
CC1(C)O[C@@H]2[C@@H](O1)[C@@H](n1ncc(=O)[n-]c1=O)O[C@@H]2CS(C)(=O)=O	ZINC000006015237	374414075	/nfs/dbraw/zinc/41/40/75/374414075.db2.gz	WJOLFGCXPCLESC-NEPJDUFXSA-N	-1	0	347.349	-1.606	40	0		EAABRM
CC(=O)Nc1c(O)nc(SCC(=O)Nc2ncccn2)[n-]c1=O	ZINC000006073698	374393665	/nfs/dbraw/zinc/39/36/65/374393665.db2.gz	WRCIEXWYTKBPSE-UHFFFAOYSA-N	-1	0	336.333	-1.335	40	0		EAABRM
Cn1cc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)c(=O)n(C)c1=O	ZINC000011175108	211206972	/nfs/dbraw/zinc/20/69/72/211206972.db2.gz	IXESDBNQCHISDN-UHFFFAOYSA-N	-1	0	338.345	-1.016	40	0		EAABRM
COc1cc(C(=O)[O-])ccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000013481490	374254858	/nfs/dbraw/zinc/25/48/58/374254858.db2.gz	JYFOSWJYZIVJPO-KSFQGOMNSA-N	-1	0	330.289	-1.428	40	0	biogenic,in-vitro	EAABRM
COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000013481491	374255736	/nfs/dbraw/zinc/25/57/36/374255736.db2.gz	JYFOSWJYZIVJPO-WRYZSIRCSA-N	-1	0	330.289	-1.428	40	0	biogenic,in-vitro	EAABRM
COc1cc(C(=O)[O-])ccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013481492	374422150	/nfs/dbraw/zinc/42/21/50/374422150.db2.gz	JYFOSWJYZIVJPO-HXNLIRTISA-N	-1	0	330.289	-1.428	40	0	biogenic,in-vitro	EAABRM
COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013481493	374422519	/nfs/dbraw/zinc/42/25/19/374422519.db2.gz	JYFOSWJYZIVJPO-ILOGHGLZSA-N	-1	0	330.289	-1.428	40	0	biogenic,in-vitro	EAABRM
COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000013514713	290944004	/nfs/dbraw/zinc/94/40/04/290944004.db2.gz	JYFOSWJYZIVJPO-BYNIDDHOSA-N	-1	0	330.289	-1.428	40	0	biogenic,in-vitro	EAABRM
O=C([O-])/C=C\c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000013540313	374284937	/nfs/dbraw/zinc/28/49/37/374284937.db2.gz	GVRIYIMNJGULCZ-QLFWQTQQSA-N	-1	0	326.301	-1.037	40	0	biogenic,in-man	EAABRM
O=C([O-])/C=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000013542697	374283822	/nfs/dbraw/zinc/28/38/22/374283822.db2.gz	LJFYQZQUAULRDF-LSSWKVNRSA-N	-1	0	326.301	-1.037	40	0	biogenic,in-vitro	EAABRM
O=C([O-])/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000013542698	374285504	/nfs/dbraw/zinc/28/55/04/374285504.db2.gz	LJFYQZQUAULRDF-FDGSXQGBSA-N	-1	0	326.301	-1.037	40	0	biogenic,in-vitro	EAABRM
CSCC[C@H](NC=O)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000013550230	545706220	/nfs/dbraw/zinc/70/62/20/545706220.db2.gz	FRPHJRVMOFQLPK-VGMNWLOBSA-N	-1	0	335.382	-2.080	40	0		EAABRM
CS(=O)(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])CC1	ZINC000017067666	374978867	/nfs/dbraw/zinc/97/88/67/374978867.db2.gz	NREYDRSDQRDRSR-YTWAJWBKSA-N	-1	0	330.362	-1.256	40	0		EAABRM
CS(=O)(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])CC1	ZINC000017067668	374978572	/nfs/dbraw/zinc/97/85/72/374978572.db2.gz	NREYDRSDQRDRSR-RCWTZXSCSA-N	-1	0	330.362	-1.256	40	0		EAABRM
CS(=O)(=O)N1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1	ZINC000017068284	295522180	/nfs/dbraw/zinc/52/21/80/295522180.db2.gz	GUXQSXRUBRLQFO-ZDCRXTMVSA-N	-1	0	332.378	-1.032	40	0		EAABRM
CS(=O)(=O)N1CCN(C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1	ZINC000017068286	295522006	/nfs/dbraw/zinc/52/20/06/295522006.db2.gz	GUXQSXRUBRLQFO-VLEAKVRGSA-N	-1	0	332.378	-1.032	40	0		EAABRM
Nc1ncn([C@@H]2O[C@H](CO[P@](N)(=O)[O-])[C@@H](O)[C@@H]2O)c2ncnc1-2	ZINC000017105301	375158255	/nfs/dbraw/zinc/15/82/55/375158255.db2.gz	XXMJFALDJQNNLC-UHTZMRCNSA-N	-1	0	346.240	-1.945	40	0		EAABRM
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c(=O)[n-]1	ZINC000017175459	374260629	/nfs/dbraw/zinc/26/06/29/374260629.db2.gz	YTUQCKKNKXPLCM-IRPHGTLLSA-N	-1	0	337.716	-1.944	40	0		EAABRM
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c(=O)[n-]1	ZINC000017175460	374260495	/nfs/dbraw/zinc/26/04/95/374260495.db2.gz	YTUQCKKNKXPLCM-AVIDFEGHSA-N	-1	0	337.716	-1.944	40	0		EAABRM
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1C(=O)[O-]	ZINC000031703892	374547327	/nfs/dbraw/zinc/54/73/27/374547327.db2.gz	CPWDQTVVDKAHLL-VVSAWPALSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1C(=O)[O-]	ZINC000031703896	374548523	/nfs/dbraw/zinc/54/85/23/374548523.db2.gz	CPWDQTVVDKAHLL-KDBYPZKRSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](Oc2ccccc2C(=O)[O-])O[C@H](CO)[C@H](O)[C@H]1O	ZINC000031703899	374547796	/nfs/dbraw/zinc/54/77/96/374547796.db2.gz	CPWDQTVVDKAHLL-BIGJJFBESA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@@H]1[C@@H](Oc2ccccc2C(=O)[O-])O[C@H](CO)[C@H](O)[C@H]1O	ZINC000031703903	374549102	/nfs/dbraw/zinc/54/91/02/374549102.db2.gz	CPWDQTVVDKAHLL-MCZMQQNQSA-N	-1	0	341.316	-1.293	40	0		EAABRM
O=C([N-][C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O)C(F)(F)F	ZINC000034423398	374563054	/nfs/dbraw/zinc/56/30/54/374563054.db2.gz	LXCNOCVKVXQYCX-XVFCMESISA-N	-1	0	339.226	-2.166	40	0		EAABRM
CS(=O)(=O)N1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	ZINC000035898065	374243549	/nfs/dbraw/zinc/24/35/49/374243549.db2.gz	GUXQSXRUBRLQFO-YTWAJWBKSA-N	-1	0	332.378	-1.032	40	0		EAABRM
CS(=O)(=O)N1CCN(C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	ZINC000035898066	213051266	/nfs/dbraw/zinc/05/12/66/213051266.db2.gz	GUXQSXRUBRLQFO-RCWTZXSCSA-N	-1	0	332.378	-1.032	40	0		EAABRM
Nc1c2ncn([C@@H]3O[C@@H]4CO[P@](=O)([O-])O[C@H]4[C@H]3O)c2nc[n+]1[O-]	ZINC000038580931	213215572	/nfs/dbraw/zinc/21/55/72/213215572.db2.gz	BDQMQFQUJOMWAB-KQYNXXCUSA-N	-1	0	345.208	-1.579	40	0	in-vitro	EAABRM
Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000038580996	213215568	/nfs/dbraw/zinc/21/55/68/213215568.db2.gz	WCMOKPQGYXJAFO-UUOKFMHZSA-N	-1	0	345.208	-1.524	40	0		EAABRM
O=c1[nH]c2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000038581024	541326132	/nfs/dbraw/zinc/32/61/32/541326132.db2.gz	AAUQFLOPCIXUSK-UUOKFMHZSA-N	-1	0	346.192	-1.401	40	0		EAABRM
NC(=O)c1ccc[n+]([C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1	ZINC000040762833	303345495	/nfs/dbraw/zinc/34/54/95/303345495.db2.gz	DAYLJWODMCOQEW-CDLYGTGVSA-O	-1	0	335.229	-2.199	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](Oc2ccc(C(=O)[O-])cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000062725181	375182077	/nfs/dbraw/zinc/18/20/77/375182077.db2.gz	ZZGOODZEYMETHT-PFFFPCNUSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@@H]1[C@@H](Oc2ccc(C(=O)[O-])cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000062725182	375182745	/nfs/dbraw/zinc/18/27/45/375182745.db2.gz	ZZGOODZEYMETHT-AIUMHDJVSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000062725184	375182538	/nfs/dbraw/zinc/18/25/38/375182538.db2.gz	ZZGOODZEYMETHT-BGPZULBFSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000062725186	375183725	/nfs/dbraw/zinc/18/37/25/375183725.db2.gz	ZZGOODZEYMETHT-WHPHWUKISA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(C(=O)[O-])cc1	ZINC000062725225	375184035	/nfs/dbraw/zinc/18/40/35/375184035.db2.gz	AVCNXSQPUQMVNJ-ZSLBOAEBSA-N	-1	0	340.332	-1.260	40	0		EAABRM
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(C(=O)[O-])cc1	ZINC000062725227	375183876	/nfs/dbraw/zinc/18/38/76/375183876.db2.gz	AVCNXSQPUQMVNJ-HPCHECBXSA-N	-1	0	340.332	-1.260	40	0		EAABRM
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(C(=O)[O-])cc1	ZINC000062725228	375184207	/nfs/dbraw/zinc/18/42/07/375184207.db2.gz	AVCNXSQPUQMVNJ-MRTXSQPYSA-N	-1	0	340.332	-1.260	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(C(=O)[O-])cc1	ZINC000062725230	375183688	/nfs/dbraw/zinc/18/36/88/375183688.db2.gz	AVCNXSQPUQMVNJ-QNSTZXKLSA-N	-1	0	340.332	-1.260	40	0		EAABRM
O=C([O-])/C(=C/c1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000072320602	290946015	/nfs/dbraw/zinc/94/60/15/290946015.db2.gz	IFJZNZBKGRGNSP-HOCDIANWSA-N	-1	0	326.301	-1.071	40	0	biogenic,in-vitro	EAABRM
Cn1c([O-])c(-n2[nH]c(=O)n(-c3ccccc3)c2=O)c(=O)n(C)c1=O	ZINC000098175596	374345538	/nfs/dbraw/zinc/34/55/38/374345538.db2.gz	WPFZUDUPZCQODY-UHFFFAOYSA-N	-1	0	331.288	-1.581	40	0		EAABRM
CS(=O)(=O)N1CCN(C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)CC1	ZINC000102601231	374347644	/nfs/dbraw/zinc/34/76/44/374347644.db2.gz	NREYDRSDQRDRSR-VLEAKVRGSA-N	-1	0	330.362	-1.256	40	0		EAABRM
O=C([O-])CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O	ZINC000104530249	219393203	/nfs/dbraw/zinc/39/32/03/219393203.db2.gz	GBPJQBDDYXDSNH-UHFFFAOYSA-N	-1	0	328.321	-1.074	40	0		EAABRM
Nc1ncn([C@@H]2O[C@H](CO[P@](N)(=O)[O-])[C@H](O)[C@@H]2O)c2ncnc1-2	ZINC000105364167	518197930	/nfs/dbraw/zinc/19/79/30/518197930.db2.gz	XXMJFALDJQNNLC-XJCFNFQFSA-N	-1	0	346.240	-1.945	40	0		EAABRM
Nc1ncn([C@@H]2O[C@H](CO[P@](N)(=O)[O-])[C@H](O)[C@H]2O)c2ncnc1-2	ZINC000105364170	374347773	/nfs/dbraw/zinc/34/77/73/374347773.db2.gz	XXMJFALDJQNNLC-GAWUUDPSSA-N	-1	0	346.240	-1.945	40	0		EAABRM
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[N-]C(=O)C(F)(F)F)c(=O)n1	ZINC000168017352	303502081	/nfs/dbraw/zinc/50/20/81/303502081.db2.gz	GZFARVHZTGRMCQ-XVFCMESISA-N	-1	0	338.242	-1.877	40	0		EAABRM
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000216303595	375221536	/nfs/dbraw/zinc/22/15/36/375221536.db2.gz	ZZGOODZEYMETHT-VVSAWPALSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000216303644	375221037	/nfs/dbraw/zinc/22/10/37/375221037.db2.gz	ZZGOODZEYMETHT-KDBYPZKRSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](Oc2ccc(C(=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@H]1O	ZINC000216303683	375221788	/nfs/dbraw/zinc/22/17/88/375221788.db2.gz	ZZGOODZEYMETHT-BIGJJFBESA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@@H]1[C@@H](Oc2ccc(C(=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@H]1O	ZINC000216303734	375221462	/nfs/dbraw/zinc/22/14/62/375221462.db2.gz	ZZGOODZEYMETHT-MCZMQQNQSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Nc1ccc(C(=O)[O-])cc1	ZINC000216304773	375221372	/nfs/dbraw/zinc/22/13/72/375221372.db2.gz	AVCNXSQPUQMVNJ-RGDJUOJXSA-N	-1	0	340.332	-1.260	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Nc1ccc(C(=O)[O-])cc1	ZINC000216304824	375222141	/nfs/dbraw/zinc/22/21/41/375222141.db2.gz	AVCNXSQPUQMVNJ-HTOAHKCRSA-N	-1	0	340.332	-1.260	40	0		EAABRM
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Nc1ccc(C(=O)[O-])cc1	ZINC000216304875	375221960	/nfs/dbraw/zinc/22/19/60/375221960.db2.gz	AVCNXSQPUQMVNJ-DGTMBMJNSA-N	-1	0	340.332	-1.260	40	0		EAABRM
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Nc1ccc(C(=O)[O-])cc1	ZINC000216304924	375221422	/nfs/dbraw/zinc/22/14/22/375221422.db2.gz	AVCNXSQPUQMVNJ-QMVSFRDZSA-N	-1	0	340.332	-1.260	40	0		EAABRM
O=C([O-])CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	ZINC000225458458	241873149	/nfs/dbraw/zinc/87/31/49/241873149.db2.gz	JDNUVLAJLPVYNP-SWMGHYKJSA-N	-1	0	344.316	-1.412	40	0	biogenic,in-vitro	EAABRM
O=C([O-])CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000225458560	375192661	/nfs/dbraw/zinc/19/26/61/375192661.db2.gz	APQFDHZCDLNMLA-APACUCGBSA-N	-1	0	344.316	-1.412	40	0	biogenic,in-vitro	EAABRM
CS(=O)(=O)N1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)CC1	ZINC000225927091	374559364	/nfs/dbraw/zinc/55/93/64/374559364.db2.gz	NREYDRSDQRDRSR-ZDCRXTMVSA-N	-1	0	330.362	-1.256	40	0		EAABRM
O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000229742831	242194990	/nfs/dbraw/zinc/19/49/90/242194990.db2.gz	ONFXBIPJPAWLNU-OIORRXCASA-N	-1	0	337.336	-1.669	40	0		EAABRM
O=c1[nH]cnc2c1nc(N1CCCC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000229742846	242194031	/nfs/dbraw/zinc/19/40/31/242194031.db2.gz	ONFXBIPJPAWLNU-PYSAPBNWSA-N	-1	0	337.336	-1.669	40	0		EAABRM
O=C([O-])CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000238734842	415222913	/nfs/dbraw/zinc/22/29/13/415222913.db2.gz	CTBTYMWZDWFXTH-TVKJYDDYSA-N	-1	0	328.317	-1.118	40	0	biogenic,in-vitro	EAABRM
CC(=O)N[C@@H]1[C@H](Nc2ccc(C(=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@H]1O	ZINC000242400351	278151254	/nfs/dbraw/zinc/15/12/54/278151254.db2.gz	AVCNXSQPUQMVNJ-IKOXMDCHSA-N	-1	0	340.332	-1.260	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Nc1ccc(C(=O)[O-])cc1	ZINC000242400352	257684473	/nfs/dbraw/zinc/68/44/73/257684473.db2.gz	AVCNXSQPUQMVNJ-MBJXGIAVSA-N	-1	0	340.332	-1.260	40	0		EAABRM
CC(=O)N[C@@H]1[C@H](Nc2ccc(C(=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000242400353	415286322	/nfs/dbraw/zinc/28/63/22/415286322.db2.gz	AVCNXSQPUQMVNJ-XHJNMGKDSA-N	-1	0	340.332	-1.260	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Nc1ccc(C(=O)[O-])cc1	ZINC000242400354	415287310	/nfs/dbraw/zinc/28/73/10/415287310.db2.gz	AVCNXSQPUQMVNJ-XVIXHAIJSA-N	-1	0	340.332	-1.260	40	0		EAABRM
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000242750755	278182527	/nfs/dbraw/zinc/18/25/27/278182527.db2.gz	ZZGOODZEYMETHT-GEJOOGBSSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000242750756	415316760	/nfs/dbraw/zinc/31/67/60/415316760.db2.gz	ZZGOODZEYMETHT-HYFYGGESSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000242750757	415315274	/nfs/dbraw/zinc/31/52/74/415315274.db2.gz	ZZGOODZEYMETHT-NLRWUALESA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000242750758	278182271	/nfs/dbraw/zinc/18/22/71/278182271.db2.gz	ZZGOODZEYMETHT-WPLOAARJSA-N	-1	0	341.316	-1.293	40	0		EAABRM
O=C([O-])[C@H](CCCNC(=O)COCCO)NC(=O)COCCO	ZINC000247382707	374597974	/nfs/dbraw/zinc/59/79/74/374597974.db2.gz	JQCKMVRQFWKLQV-JTQLQIEISA-N	-1	0	336.341	-2.530	40	0		EAABRM
O=C([O-])[C@@H](CCCNC(=O)COCCO)NC(=O)COCCO	ZINC000247382720	374598689	/nfs/dbraw/zinc/59/86/89/374598689.db2.gz	JQCKMVRQFWKLQV-SNVBAGLBSA-N	-1	0	336.341	-2.530	40	0		EAABRM
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1C(=O)[O-]	ZINC000253475978	278182557	/nfs/dbraw/zinc/18/25/57/278182557.db2.gz	CPWDQTVVDKAHLL-GEJOOGBSSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1C(=O)[O-]	ZINC000253475979	278182509	/nfs/dbraw/zinc/18/25/09/278182509.db2.gz	CPWDQTVVDKAHLL-HYFYGGESSA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1C(=O)[O-]	ZINC000253475980	278182179	/nfs/dbraw/zinc/18/21/79/278182179.db2.gz	CPWDQTVVDKAHLL-NLRWUALESA-N	-1	0	341.316	-1.293	40	0		EAABRM
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1C(=O)[O-]	ZINC000253475981	257659294	/nfs/dbraw/zinc/65/92/94/257659294.db2.gz	CPWDQTVVDKAHLL-WPLOAARJSA-N	-1	0	341.316	-1.293	40	0		EAABRM
COc1cc(C(=O)[O-])ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000253532652	522168566	/nfs/dbraw/zinc/16/85/66/522168566.db2.gz	JYFOSWJYZIVJPO-HNRZYHPDSA-N	-1	0	330.289	-1.428	40	0	biogenic,in-vitro	EAABRM
CSCC[C@H](NC=O)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000255972480	201189909	/nfs/dbraw/zinc/18/99/09/201189909.db2.gz	FRPHJRVMOFQLPK-HRDYMLBCSA-N	-1	0	335.382	-2.080	40	0		EAABRM
CSCC[C@H](NC=O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000255972481	244053393	/nfs/dbraw/zinc/05/33/93/244053393.db2.gz	FRPHJRVMOFQLPK-XHNCKOQMSA-N	-1	0	335.382	-2.080	40	0		EAABRM
Nc1nc2c(c(N)n1)C[C@@]1(COCCN(C(=O)/C=C/C(=O)[O-])C1)O2	ZINC000257232744	375189904	/nfs/dbraw/zinc/18/99/04/375189904.db2.gz	GMEYOGCJRWNADB-VSZDKKFSSA-N	-1	0	335.320	-1.186	40	0		EAABRM
Nc1nc2c(c(N)n1)C[C@]1(COCCN(C(=O)/C=C/C(=O)[O-])C1)O2	ZINC000257232745	375191043	/nfs/dbraw/zinc/19/10/43/375191043.db2.gz	GMEYOGCJRWNADB-YUKKFKLSSA-N	-1	0	335.320	-1.186	40	0		EAABRM
O=C([O-])CCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000257236003	244230334	/nfs/dbraw/zinc/23/03/34/244230334.db2.gz	HAKSMXBQTUEXSX-QEJJIEOJSA-N	-1	0	341.320	-1.645	40	0		EAABRM
O=C([O-])CCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000257236004	244230557	/nfs/dbraw/zinc/23/05/57/244230557.db2.gz	HAKSMXBQTUEXSX-RRGXMBOYSA-N	-1	0	341.320	-1.645	40	0		EAABRM
O=C([O-])COCC(=O)N[C@H]1CCC[C@H](n2ccc(=O)[nH]c2=O)[C@H]1O	ZINC000257251537	304070006	/nfs/dbraw/zinc/07/00/06/304070006.db2.gz	JRDWILIBMPMXQZ-RVBZMBCESA-N	-1	0	341.320	-1.379	40	0		EAABRM
O=C([O-])CCC(=O)N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000257255146	244278958	/nfs/dbraw/zinc/27/89/58/244278958.db2.gz	KGIFZIUWYVCOCS-QTXBENEDSA-N	-1	0	327.293	-2.035	40	0		EAABRM
O=C([O-])CCC(=O)N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O	ZINC000257255147	304045287	/nfs/dbraw/zinc/04/52/87/304045287.db2.gz	KGIFZIUWYVCOCS-RQJHRRTKSA-N	-1	0	327.293	-2.035	40	0		EAABRM
O=C([O-])COCC(=O)N1C[C@@H](O)[C@H](n2cc(F)c(=O)[nH]c2=O)C1	ZINC000257258944	244290447	/nfs/dbraw/zinc/29/04/47/244290447.db2.gz	KWERZWZPJVXLMO-HTQZYQBOSA-N	-1	0	331.256	-2.067	40	0		EAABRM
O=C([O-])CCCC(=O)N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000257267711	244366300	/nfs/dbraw/zinc/36/63/00/244366300.db2.gz	MIMKALSWZFIPRE-BCWBERDBSA-N	-1	0	341.320	-1.645	40	0		EAABRM
Nc1nc2c(ncn2[C@H]2CN(C(=O)CCCC(=O)[O-])C[C@@H]2O)c(N)n1	ZINC000257270340	244372674	/nfs/dbraw/zinc/37/26/74/244372674.db2.gz	MTUJKUALNDBFQY-YUMQZZPRSA-N	-1	0	349.351	-1.010	40	0		EAABRM
Nc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)/C=C/C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000257340135	374610183	/nfs/dbraw/zinc/61/01/83/374610183.db2.gz	ZESRDUULJZYGEP-BCFDURKQSA-N	-1	0	348.319	-1.799	40	0		EAABRM
Nc1ncn([C@@H]2O[C@H](CO[P@](N)(=O)[O-])[C@@H](O)[C@H]2O)c2ncnc1-2	ZINC000301054514	374658574	/nfs/dbraw/zinc/65/85/74/374658574.db2.gz	XXMJFALDJQNNLC-KQYNXXCUSA-N	-1	0	346.240	-1.945	40	0		EAABRM
O=C([O-])CN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccccc1	ZINC000575423010	374758824	/nfs/dbraw/zinc/75/88/24/374758824.db2.gz	NIYLKBWPJFTSQK-GHMZBOCLSA-N	-1	0	349.386	-1.080	40	0		EAABRM
O=C([O-])CN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccccc1	ZINC000575423012	374758751	/nfs/dbraw/zinc/75/87/51/374758751.db2.gz	NIYLKBWPJFTSQK-MNOVXSKESA-N	-1	0	349.386	-1.080	40	0		EAABRM
O=C([O-])CN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccccc1	ZINC000575423013	374757288	/nfs/dbraw/zinc/75/72/88/374757288.db2.gz	NIYLKBWPJFTSQK-QWRGUYRKSA-N	-1	0	349.386	-1.080	40	0		EAABRM
O=C([O-])CN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccccc1	ZINC000575423014	374757275	/nfs/dbraw/zinc/75/72/75/374757275.db2.gz	NIYLKBWPJFTSQK-WDEREUQCSA-N	-1	0	349.386	-1.080	40	0		EAABRM
CC(C)(C)[C@@]1(O)C[C@H]2OC(=O)C[C@]23C(=O)O[C@@]2(O)OC(=O)[C@@H](O)[C@@]231	ZINC000584577021	374823677	/nfs/dbraw/zinc/82/36/77/374823677.db2.gz	DLMZRYRAKAOJTA-BVUNPDIZSA-N	-1	0	342.300	-1.424	40	0		EAABRM
CC(C)(C)[C@@]1(O)C[C@H]2OC(=O)C[C@]23C(=O)O[C@@]2(O)OC(=O)[C@@H](O)[C@]231	ZINC000584577022	374823715	/nfs/dbraw/zinc/82/37/15/374823715.db2.gz	DLMZRYRAKAOJTA-NRAOASQVSA-N	-1	0	342.300	-1.424	40	0		EAABRM
CC(C)(C)[C@@]1(O)C[C@H]2OC(=O)C[C@@]23C(=O)O[C@@]2(O)OC(=O)[C@@H](O)[C@@]213	ZINC000584577023	374823111	/nfs/dbraw/zinc/82/31/11/374823111.db2.gz	DLMZRYRAKAOJTA-QGSDCOQASA-N	-1	0	342.300	-1.424	40	0		EAABRM
CC(C)(C)[C@@]1(O)C[C@H]2OC(=O)C[C@@]23C(=O)O[C@@]2(O)OC(=O)[C@@H](O)[C@]213	ZINC000584577024	374824050	/nfs/dbraw/zinc/82/40/50/374824050.db2.gz	DLMZRYRAKAOJTA-ZEBKJUMSSA-N	-1	0	342.300	-1.424	40	0		EAABRM
CC(=O)N1C[C@@H]2COCCN2C2(CN(C(=O)CCC(=O)[O-])C2)C1	ZINC000604382335	374545297	/nfs/dbraw/zinc/54/52/97/374545297.db2.gz	OPYQRUYXENNLRV-GFCCVEGCSA-N	-1	0	325.365	-1.005	40	0	biogenic,in-vitro	EAABRM
N=c1ccn(CC2=C(C(=O)[O-])N3C(=O)[C@@H](N)[C@H]3SC2)n1CCO	ZINC000604936288	374653280	/nfs/dbraw/zinc/65/32/80/374653280.db2.gz	PIHVDRSNPCHIPK-BXKDBHETSA-N	-1	0	339.377	-1.658	40	0		EAABRM