smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@@H]12	ZINC000005748767	435991444	/nfs/dbraw/zinc/99/14/44/435991444.db2.gz	RWLKHUJYMLMSPT-YLGOIMDESA-N	-1	0	329.308	0.580	40	0		ECABRM
COc1cc(-c2nnc(SCC(=O)[O-])n2N)cc(OC)c1OC	ZINC000000530372	435955671	/nfs/dbraw/zinc/95/56/71/435955671.db2.gz	IBYJOXYTJSULBV-UHFFFAOYSA-N	-1	0	340.361	0.861	40	0		ECABRM
COc1cc(O)c(CCC(=O)[O-])cc1[C@@H]1OC(=O)[C@@](C)(O)[C@@H]1O	ZINC000031167814	436225363	/nfs/dbraw/zinc/22/53/63/436225363.db2.gz	BNLUQONOBPMVBG-GUTXKFCHSA-N	-1	0	326.301	0.128	40	0	biogenic,in-vitro	ECABRM
Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@H](N2CCN(C)CC2)C1=O	ZINC000100856875	436547646	/nfs/dbraw/zinc/54/76/46/436547646.db2.gz	OLYJWBCAGMEAOF-AWEZNQCLSA-N	-1	0	331.372	0.573	40	0		ECABRM
CN1CCN(c2nc(CNC(=O)[C@H]3[C@@H]4CCCC[C@@H]43)cc(=O)[nH]2)CC1	ZINC000248121786	436800249	/nfs/dbraw/zinc/80/02/49/436800249.db2.gz	KJVNTFGWZMDDQP-FOLVSLTJSA-N	-1	0	345.447	0.986	40	0		ECABRM
Cc1nc(NS(=O)(=O)c2ccc(F)cc2)[nH]c(=O)c1CC(=O)[O-]	ZINC000217395023	241247083	/nfs/dbraw/zinc/24/70/83/241247083.db2.gz	RUTXFUAWXOETJD-UHFFFAOYSA-N	-1	0	341.320	0.645	40	0		ECABRM
CC(=O)NCc1cnc(C)nc1[C@@H]1CCCN1C(=O)CCC(=O)[O-]	ZINC000257263698	244356111	/nfs/dbraw/zinc/35/61/11/244356111.db2.gz	LRBODWXBRVJGEI-ZDUSSCGKSA-N	-1	0	334.376	0.949	40	0		ECABRM
O=C([O-])c1ccc(O[C@@H]2CN(C(=O)C3CCOCC3)C[C@H]2O)cc1	ZINC000257273438	244386363	/nfs/dbraw/zinc/38/63/63/244386363.db2.gz	NGOWPAPTLOIQGW-HUUCEWRRSA-N	-1	0	335.356	0.762	40	0		ECABRM
CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)C[C@H]2OCC(=O)[O-]	ZINC000306145982	257926467	/nfs/dbraw/zinc/92/64/67/257926467.db2.gz	XXWXKVYMAAJSKY-SECBINFHSA-N	-1	0	335.378	0.122	40	0		ECABRM
CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000006030990	280412042	/nfs/dbraw/zinc/41/20/42/280412042.db2.gz	CLJGMBYGTHRUNF-RPVJJAAJSA-N	-1	0	332.393	0.356	40	0	in-man	ECABRM
CN(Cc1ncc(CC(=O)[O-])c(=O)[nH]1)S(=O)(=O)c1ccccc1	ZINC000049468648	436469775	/nfs/dbraw/zinc/46/97/75/436469775.db2.gz	NNLBIXFHHQEDOC-UHFFFAOYSA-N	-1	0	337.357	0.218	40	0		ECABRM
O=C([O-])c1cc(S(=O)(=O)NCCCO)ccc1N1CCCC1	ZINC000217594721	241263649	/nfs/dbraw/zinc/26/36/49/241263649.db2.gz	SOJOGMADCDOKMN-UHFFFAOYSA-N	-1	0	328.390	0.646	40	0		ECABRM
Cn1nccc1CN1C[C@@H](O)[C@H](Oc2ccc(CC(=O)[O-])cc2)C1	ZINC000257204763	244129529	/nfs/dbraw/zinc/12/95/29/244129529.db2.gz	AWEVAYJZTJQMQE-HZPDHXFCSA-N	-1	0	331.372	0.671	40	0		ECABRM
O=C([O-])CNc1nc(NCc2cccnc2)cc(-c2ccccn2)n1	ZINC000329071917	257900438	/nfs/dbraw/zinc/90/04/38/257900438.db2.gz	ZTSGWNZZACWIRY-UHFFFAOYSA-N	-1	0	336.355	0.886	40	0		ECABRM
COCC(=O)N1C[C@@H]2C[C@H]1C(=O)N(CC(=O)[O-])c1ccccc1O2	ZINC000096111627	292178559	/nfs/dbraw/zinc/17/85/59/292178559.db2.gz	LGFQBDZYOWFVSB-JQWIXIFHSA-N	-1	0	334.328	0.113	40	0	biogenic,in-vitro	ECABRM
[NH3+][C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]	ZINC000004544883	435981605	/nfs/dbraw/zinc/98/16/05/435981605.db2.gz	CATMPQFFVNKDEY-DGCLKSJQSA-N	-1	0	333.344	0.472	40	0	endogenous,world	ECABRM
O=C([O-])COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl	ZINC000005018696	435983357	/nfs/dbraw/zinc/98/33/57/435983357.db2.gz	SDMLJQHIDCXMJK-UHFFFAOYSA-N	-1	0	335.765	0.824	40	0		ECABRM
CC(=O)N[C@H](CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-]	ZINC000016899491	436096777	/nfs/dbraw/zinc/09/67/77/436096777.db2.gz	OHFUMECFIRGCKB-VXGBXAGGSA-N	-1	0	336.369	0.641	40	0		ECABRM
Cc1ccc(S(=O)(=O)Nc2ncc(CCC(=O)[O-])c(=O)[nH]2)cc1	ZINC000223447769	436707657	/nfs/dbraw/zinc/70/76/57/436707657.db2.gz	RDRXWIHTSFHFMY-UHFFFAOYSA-N	-1	0	337.357	0.896	40	0		ECABRM
C[C@@H](O)N(C[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-])[C@H](C)O	ZINC000584577582	439602526	/nfs/dbraw/zinc/60/25/26/439602526.db2.gz	GYGJCIIFTXPZKR-NTZNESFSSA-N	-1	0	326.349	0.345	40	0		ECABRM
Cc1nc(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)co1	ZINC000585271528	439637424	/nfs/dbraw/zinc/63/74/24/439637424.db2.gz	IFXVMUZUWGOENT-UHFFFAOYSA-N	-1	0	337.313	0.433	40	0		ECABRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccncc2)s1	ZINC000222875133	545923722	/nfs/dbraw/zinc/92/37/22/545923722.db2.gz	NJUQRLLWPRXNPM-UHFFFAOYSA-N	-1	0	327.391	0.760	40	0		ECABRM
CCn1cc(S(=O)(=O)[N-]c2cn(C)nc2C(=O)NC)c(C)n1	ZINC000002804692	209919487	/nfs/dbraw/zinc/91/94/87/209919487.db2.gz	ZDVNFJSHCWEHBV-UHFFFAOYSA-N	-1	0	326.382	0.105	40	0		ECABRM
O=C([O-])CCC(=O)N1Cc2nc[nH]c2C[C@H]1C(=O)NC1CCCCC1	ZINC000015676142	304044696	/nfs/dbraw/zinc/04/46/96/304044696.db2.gz	HIOUNQWAZRWAJA-AWEZNQCLSA-N	-1	0	348.403	0.977	40	0	biogenic,in-vitro	ECABRM
O=C([O-])c1cc(S(=O)(=O)NCCO)ccc1NC[C@@H]1CCCO1	ZINC000217590800	241260585	/nfs/dbraw/zinc/26/05/85/241260585.db2.gz	ASJGZJMIYLUAHA-JTQLQIEISA-N	-1	0	344.389	0.246	40	0		ECABRM
O=C([O-])c1cc(S(=O)(=O)NCCO)ccc1NCc1ccco1	ZINC000217590691	241261208	/nfs/dbraw/zinc/26/12/08/241261208.db2.gz	IEBRGCTYDOFTAY-UHFFFAOYSA-N	-1	0	340.357	0.861	40	0		ECABRM
COCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCOC	ZINC000217468877	241253141	/nfs/dbraw/zinc/25/31/41/241253141.db2.gz	KYYFLRIEAAKFBB-UHFFFAOYSA-N	-1	0	346.405	0.758	40	0		ECABRM
CCOCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO	ZINC000217507756	241255055	/nfs/dbraw/zinc/25/50/55/241255055.db2.gz	OKZVRNJPEMRYIT-UHFFFAOYSA-N	-1	0	346.405	0.494	40	0		ECABRM
O=C([O-])Cc1c[nH]c(=O)n(-c2ccc(Br)cc2)c1=O	ZINC000020156433	212107810	/nfs/dbraw/zinc/10/78/10/212107810.db2.gz	UDIOGJATWYCZLW-UHFFFAOYSA-N	-1	0	325.118	0.915	40	0		ECABRM
CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC(=O)[O-])N1S(C)(=O)=O	ZINC000257342714	278432719	/nfs/dbraw/zinc/43/27/19/278432719.db2.gz	ZPVRDGUEIBYGNY-ZJUUUORDSA-N	-1	0	336.410	0.778	40	0		ECABRM
C[C@H](O)[C@@H](NC(=O)c1cnc(OCc2ccccc2)nc1N)C(=O)[O-]	ZINC000001727443	435962729	/nfs/dbraw/zinc/96/27/29/435962729.db2.gz	VRPFDXBXSSKNSN-JOYOIKCWSA-N	-1	0	346.343	0.202	40	0		ECABRM
O=C([O-])CCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000003106510	435972114	/nfs/dbraw/zinc/97/21/14/435972114.db2.gz	PNBRTPVIDJBYMU-NSHDSACASA-N	-1	0	330.296	0.275	40	0		ECABRM
COC(=O)c1[n-]nc([C@@H]2OC[C@@H]3OC(C)(C)O[C@H]32)c1C(=O)OC	ZINC000004973253	435984459	/nfs/dbraw/zinc/98/44/59/435984459.db2.gz	HVHHEWNJKVREBW-FZYJTZEISA-N	-1	0	326.305	0.574	40	0		ECABRM
CC1(C)S[C@@H]([C@H]2NC(=O)[C@@H](c3ccccc3)NC2=O)N[C@H]1C(=O)[O-]	ZINC000005521075	435989804	/nfs/dbraw/zinc/98/98/04/435989804.db2.gz	SYAJCNSGBADDGZ-ZHPDPMBESA-N	-1	0	349.412	0.237	40	0		ECABRM
COc1ccc2c(C)nc(NC3=N[C@H](CC(=O)[O-])C(=O)N3)nc2c1	ZINC000005724652	435991533	/nfs/dbraw/zinc/99/15/33/435991533.db2.gz	KXZAJYSTECPTQH-LLVKDONJSA-N	-1	0	329.316	0.688	40	0		ECABRM
Cc1ccc(S(=O)(=O)[N-]C(=O)OC23COCN2COC3)cc1	ZINC000001572542	435957918	/nfs/dbraw/zinc/95/79/18/435957918.db2.gz	RLBULIYWGRDYSG-UHFFFAOYSA-N	-1	0	328.346	0.384	40	0	in-vitro	ECABRM
CCS(=O)(=O)N(CCc1ccc(OC)c(OC)c1)CC(=O)[O-]	ZINC000225317531	436710210	/nfs/dbraw/zinc/71/02/10/436710210.db2.gz	DAMWAFVPHVQKFY-UHFFFAOYSA-N	-1	0	331.390	0.983	40	0		ECABRM
O=C([O-])CNc1nc(NC[C@H]2CCCO2)cc(-c2cccnc2)n1	ZINC000328975734	437297401	/nfs/dbraw/zinc/29/74/01/437297401.db2.gz	FLRMFYHYVXYXKO-GFCCVEGCSA-N	-1	0	329.360	0.470	40	0		ECABRM
O=C([O-])CN(C(=S)Nc1ccccc1)[C@@H]1CCS(=O)(=O)C1	ZINC000575422810	438749098	/nfs/dbraw/zinc/74/90/98/438749098.db2.gz	WOWUDIAJEQDITL-LLVKDONJSA-N	-1	0	328.415	0.957	40	0		ECABRM
O=C([O-])[C@@H]1CN2C(=O)N=NC2CN1C(=O)c1ccsc1Cl	ZINC000663056291	440002391	/nfs/dbraw/zinc/00/23/91/440002391.db2.gz	LYUPRIOHHADEJK-LURJTMIESA-N	-1	0	328.737	0.808	40	0		ECABRM
O=C([O-])Cc1cnc(NS(=O)(=O)c2ccc(F)cc2)[nH]c1=O	ZINC000217389901	241247268	/nfs/dbraw/zinc/24/72/68/241247268.db2.gz	HVXCYMAYOOSNLP-UHFFFAOYSA-N	-1	0	327.293	0.337	40	0		ECABRM
O=C([O-])c1ccc(NC[C@@H]2CCCO2)c(S(=O)(=O)NCCO)c1	ZINC000217458898	241250291	/nfs/dbraw/zinc/25/02/91/241250291.db2.gz	UGMXOPSITFWQDA-NSHDSACASA-N	-1	0	344.389	0.246	40	0		ECABRM
O=C([O-])CC[C@@H]1NC(=O)N(c2ccc(Cn3cncn3)cc2)C1=O	ZINC000218711965	241341302	/nfs/dbraw/zinc/34/13/02/241341302.db2.gz	YUNPEWBILHTLJN-LBPRGKRZSA-N	-1	0	329.316	0.616	40	0		ECABRM
O=C([O-])c1ccc(=O)n(-c2ccc3c(c2)nc(CO)n3CCO)c1	ZINC000257200919	244118240	/nfs/dbraw/zinc/11/82/40/244118240.db2.gz	AFIWBNCBSDGXIG-UHFFFAOYSA-N	-1	0	329.312	0.370	40	0		ECABRM
O=S1(=O)[N-]C(c2ccnc(N3CCOCC3)n2)=Nc2ccccc21	ZINC000019375694	285074661	/nfs/dbraw/zinc/07/46/61/285074661.db2.gz	UDYOYYQKOGZNOP-UHFFFAOYSA-N	-1	0	345.384	0.683	40	0		ECABRM
NS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)cc1	ZINC000002772848	435967690	/nfs/dbraw/zinc/96/76/90/435967690.db2.gz	CBYCODXXSIIBKR-USZNOCQGSA-N	-1	0	340.357	0.151	40	0		ECABRM
CC1(C)S[C@H]([C@H]2NC(=O)[C@@H](c3ccccc3)NC2=O)N[C@@H]1C(=O)[O-]	ZINC000005521086	435988802	/nfs/dbraw/zinc/98/88/02/435988802.db2.gz	SYAJCNSGBADDGZ-FBKDDSFISA-N	-1	0	349.412	0.237	40	0		ECABRM
O=C([O-])CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	ZINC000041058336	436268441	/nfs/dbraw/zinc/26/84/41/436268441.db2.gz	AJCNGALSXBBUGI-GFCCVEGCSA-N	-1	0	344.364	0.570	40	0		ECABRM
C[C@@]1(C(N)=O)CN(Cc2cnn(-c3ccccc3C(=O)[O-])c2)CCO1	ZINC000257327803	436872081	/nfs/dbraw/zinc/87/20/81/436872081.db2.gz	XCUFOXPYLYFGFA-KRWDZBQOSA-N	-1	0	344.371	0.647	40	0		ECABRM
CC(C)c1nc(/C=C/c2cn(C)c(=O)n(C)c2=O)ncc1C(=O)[O-]	ZINC000172555012	437019296	/nfs/dbraw/zinc/01/92/96/437019296.db2.gz	CDZYSPCUFJPCTJ-AATRIKPKSA-N	-1	0	330.344	0.866	40	0		ECABRM
Nc1cccc(C(=O)Nc2cc(C3CC3)nc(NCC(=O)[O-])n2)c1	ZINC000329062895	437312144	/nfs/dbraw/zinc/31/21/44/437312144.db2.gz	XABGAJKAPLKPDI-UHFFFAOYSA-N	-1	0	327.344	0.529	40	0		ECABRM
O=C([O-])CNc1nc(NC[C@@H]2CCCO2)cc(-c2ccncc2)n1	ZINC000329017911	437302172	/nfs/dbraw/zinc/30/21/72/437302172.db2.gz	NNRWLBDRBVDXIB-LBPRGKRZSA-N	-1	0	329.360	0.470	40	0		ECABRM
COc1ccc(-c2cc(C(=O)[O-])c(=O)n(CC(N)=O)n2)cc1OC	ZINC000225962733	242082036	/nfs/dbraw/zinc/08/20/36/242082036.db2.gz	GFQSCDFAFNLEIC-UHFFFAOYSA-N	-1	0	333.300	0.111	40	0		ECABRM
COc1ncc(CN2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)cn1	ZINC000257271250	244376200	/nfs/dbraw/zinc/37/62/00/244376200.db2.gz	MXNRUXBRGCGZKG-HUUCEWRRSA-N	-1	0	345.355	0.808	40	0		ECABRM
Cn1c(=O)n(CC(=O)[O-])c(=O)c2c3c(cnc21)C(=O)CC(C)(C)C3	ZINC000022610592	436118888	/nfs/dbraw/zinc/11/88/88/436118888.db2.gz	HZLLOFRBANUBTA-UHFFFAOYSA-N	-1	0	331.328	0.335	40	0		ECABRM
CC[C@H](NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(=O)[O-]	ZINC000248002053	436799052	/nfs/dbraw/zinc/79/90/52/436799052.db2.gz	OHBWIDBPBGFRRP-MIZYBKAJSA-N	-1	0	329.422	0.692	40	0		ECABRM
CC(=O)N1CC2(CCN(C(=O)CCC(=O)[O-])CC2)C[C@H](O)C1(C)C	ZINC000257294115	436864011	/nfs/dbraw/zinc/86/40/11/436864011.db2.gz	QSNGMONRIFHBKR-ZDUSSCGKSA-N	-1	0	340.420	0.852	40	0		ECABRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccccn2)s1	ZINC000224924280	564043961	/nfs/dbraw/zinc/04/39/61/564043961.db2.gz	GMFLBQZWJLPLBA-UHFFFAOYSA-N	-1	0	327.391	0.760	40	0		ECABRM
[NH3+][C@@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]	ZINC000002522604	574411872	/nfs/dbraw/zinc/41/18/72/574411872.db2.gz	CATMPQFFVNKDEY-AAEUAGOBSA-N	-1	0	333.344	0.472	40	0	endogenous,in-vitro	ECABRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3CC[S@@](=O)C3)S[C@H]12	ZINC000003781858	210074626	/nfs/dbraw/zinc/07/46/26/210074626.db2.gz	FLSUCZWOEMTFAQ-ISTDQQOASA-N	-1	0	349.455	0.406	40	0	investigational	ECABRM
CC(=O)c1ccc(NC(=O)C[C@@H]2SC[C@H](C(=O)[O-])NC2=O)cc1	ZINC000020635051	202051291	/nfs/dbraw/zinc/05/12/91/202051291.db2.gz	XRDOKFPAIUPGDI-NEPJUHHUSA-N	-1	0	336.369	0.903	40	0		ECABRM
CCOCCCNS(=O)(=O)c1ccc(NCCO)c(C(=O)[O-])c1	ZINC000217641307	241264503	/nfs/dbraw/zinc/26/45/03/241264503.db2.gz	PSSPUAJYVLCVSG-UHFFFAOYSA-N	-1	0	346.405	0.494	40	0		ECABRM
O=C([O-])[C@@H]1CC(c2ccccc2)=NN1/C=c1\sc2ncnn2c1=O	ZINC000256028173	244067484	/nfs/dbraw/zinc/06/74/84/244067484.db2.gz	XPIRBNUNANJHMB-ZWIPKHHJSA-N	-1	0	341.352	0.171	40	0		ECABRM
CC(=O)O[C@H]1C[C@@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C)O1	ZINC000005493132	278222142	/nfs/dbraw/zinc/22/21/42/278222142.db2.gz	BDDRRYOOBAMSHR-VCDKAQMESA-N	-1	0	327.255	0.663	40	0		ECABRM
CN(C)C(=O)[C@@]1(C)CN(Cc2ccc(OCC(=O)[O-])cc2)CCO1	ZINC000257334459	289014393	/nfs/dbraw/zinc/01/43/93/289014393.db2.gz	YFYYXKZAWBLFLV-QGZVFWFLSA-N	-1	0	336.388	0.829	40	0		ECABRM
O=C([O-])[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	ZINC000001576177	435957988	/nfs/dbraw/zinc/95/79/88/435957988.db2.gz	PMGNCMOZLHZLBM-OLZOCXBDSA-N	-1	0	336.344	0.349	40	0		ECABRM
C[C@@H](O)[C@H](NC(=O)c1cnc(OCc2ccccc2)nc1N)C(=O)[O-]	ZINC000001727442	435962573	/nfs/dbraw/zinc/96/25/73/435962573.db2.gz	VRPFDXBXSSKNSN-SKDRFNHKSA-N	-1	0	346.343	0.202	40	0		ECABRM
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000006938773	436006824	/nfs/dbraw/zinc/00/68/24/436006824.db2.gz	PEVUNNZGRJBXDF-SNVBAGLBSA-N	-1	0	332.403	0.170	40	0		ECABRM
O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)OCc1ccccc1	ZINC000031672487	304095051	/nfs/dbraw/zinc/09/50/51/304095051.db2.gz	MGWOHDNBHDHWGD-CYBMUJFWSA-N	-1	0	346.343	0.448	40	0		ECABRM
O=C([O-])c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1NCCO	ZINC000217631700	241265677	/nfs/dbraw/zinc/26/56/77/241265677.db2.gz	JKINNFKNHITTBH-SNVBAGLBSA-N	-1	0	344.389	0.246	40	0		ECABRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C[C@@H]1CCS(=O)(=O)C1	ZINC000217422745	241248362	/nfs/dbraw/zinc/24/83/62/241248362.db2.gz	DDPQAPOPPHHCID-QWHCGFSZSA-N	-1	0	325.386	0.623	40	0		ECABRM
COC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO	ZINC000217531028	241255516	/nfs/dbraw/zinc/25/55/16/241255516.db2.gz	BTZJBDSIBIWNAX-JTQLQIEISA-N	-1	0	346.405	0.492	40	0		ECABRM
O=C([O-])[C@H]1CCCCN1C(=O)CCc1nc(-c2ncccn2)no1	ZINC000262595456	165366241	/nfs/dbraw/zinc/36/62/41/165366241.db2.gz	WNWUGVUSCQTJBT-SNVBAGLBSA-N	-1	0	331.332	0.925	40	0		ECABRM
C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]12	ZINC000408734578	297928732	/nfs/dbraw/zinc/92/87/32/297928732.db2.gz	YKQZVNGEYJMFQA-YIFBXAAPSA-N	-1	0	329.308	0.580	40	0		ECABRM
Cc1cncc(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1	ZINC000585272366	439637192	/nfs/dbraw/zinc/63/71/92/439637192.db2.gz	MRXXMPDBTWWPII-UHFFFAOYSA-N	-1	0	347.352	0.840	40	0		ECABRM
CC(=O)N(CC(=O)[O-])C[C@H]1CN(C(=O)c2c(C)noc2C)CCO1	ZINC000671647807	548217134	/nfs/dbraw/zinc/21/71/34/548217134.db2.gz	QSXUGWXOAUATDH-GFCCVEGCSA-N	-1	0	339.348	0.066	40	0		ECABRM
COCCNS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)[O-])c1	ZINC000217598481	241262131	/nfs/dbraw/zinc/26/21/31/241262131.db2.gz	XTFFSTZVKWCBDW-UHFFFAOYSA-N	-1	0	328.390	0.910	40	0		ECABRM
COCCNS(=O)(=O)c1ccc(N[C@@H](C)COC)c(C(=O)[O-])c1	ZINC000217599411	241263345	/nfs/dbraw/zinc/26/33/45/241263345.db2.gz	ZZHHJRBILLENHX-JTQLQIEISA-N	-1	0	346.405	0.756	40	0		ECABRM
COCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO	ZINC000217465220	241249996	/nfs/dbraw/zinc/24/99/96/241249996.db2.gz	GKLWRRHXAMBVFQ-UHFFFAOYSA-N	-1	0	332.378	0.104	40	0		ECABRM
NC(=O)c1ccc2c(ccn2[C@@H]2CN(C(=O)/C=C/C(=O)[O-])C[C@H]2O)c1	ZINC000257304618	244473379	/nfs/dbraw/zinc/47/33/79/244473379.db2.gz	SMJSRCVHVKBNJB-LSMGEYOZSA-N	-1	0	343.339	0.125	40	0		ECABRM
O=S(=O)([N-]C(=S)Nc1ccccc1)C1=CCS(=O)(=O)C1	ZINC000012139597	211303365	/nfs/dbraw/zinc/30/33/65/211303365.db2.gz	BUOJHVPNWZZKTO-UHFFFAOYSA-N	-1	0	332.428	0.615	40	0		ECABRM
CCNC(=O)c1cc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)cs1	ZINC000006681599	210679769	/nfs/dbraw/zinc/67/97/69/210679769.db2.gz	CTGFBBQWTLLSHZ-JTQLQIEISA-N	-1	0	334.419	0.885	40	0		ECABRM
CN(C)C(=O)[C@]1(C)CN(Cc2ccc(OCC(=O)[O-])cc2)CCO1	ZINC000257334458	289028319	/nfs/dbraw/zinc/02/83/19/289028319.db2.gz	YFYYXKZAWBLFLV-KRWDZBQOSA-N	-1	0	336.388	0.829	40	0		ECABRM
CC(=O)OC[C@H]1O[C@@H](n2ncc(=S)[n-]c2=O)[C@H]2OC(C)(C)O[C@@H]12	ZINC000001859292	435962044	/nfs/dbraw/zinc/96/20/44/435962044.db2.gz	XVXFZTSUHOUURY-GRLWKWRFSA-N	-1	0	343.361	0.281	40	0		ECABRM
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000002568903	435968942	/nfs/dbraw/zinc/96/89/42/435968942.db2.gz	AVKUERGKIZMTKX-YAMSLAJTSA-N	-1	0	349.412	0.318	40	0		ECABRM
O=C([O-])CNc1nc(NC[C@H]2CCCO2)cc(-c2ccncc2)n1	ZINC000329017908	437302661	/nfs/dbraw/zinc/30/26/61/437302661.db2.gz	NNRWLBDRBVDXIB-GFCCVEGCSA-N	-1	0	329.360	0.470	40	0		ECABRM
O=C([O-])Cn1cnc(NC(=O)c2cccc(N3CCCC3=O)c2)n1	ZINC000647780941	440153083	/nfs/dbraw/zinc/15/30/83/440153083.db2.gz	VGEYMMTYMDUSHQ-UHFFFAOYSA-N	-1	0	329.316	0.742	40	0		ECABRM
CC1(C)[C@H](CCC(=O)[O-])C[C@@H]1NS(=O)(=O)N1CCCOCC1	ZINC000657144423	440971627	/nfs/dbraw/zinc/97/16/27/440971627.db2.gz	JLDURFBGPNWSHE-NEPJUHHUSA-N	-1	0	334.438	0.823	40	0		ECABRM
COCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@@H](C)COC	ZINC000217531142	536895243	/nfs/dbraw/zinc/89/52/43/536895243.db2.gz	LDTQTZAXAMKNSE-JTQLQIEISA-N	-1	0	346.405	0.756	40	0		ECABRM
C[C@@H](Sc1n[nH]c(C2CCN(S(C)(=O)=O)CC2)n1)C(=O)[O-]	ZINC000224975090	564044133	/nfs/dbraw/zinc/04/41/33/564044133.db2.gz	VOVICXYNRQXBEK-SSDOTTSWSA-N	-1	0	334.423	0.509	40	0		ECABRM
CC[C@@H](Sc1n[nH]c(C2CCN(S(C)(=O)=O)CC2)n1)C(=O)[O-]	ZINC000224976997	564044158	/nfs/dbraw/zinc/04/41/58/564044158.db2.gz	DJFWGHRYLKSRRQ-SECBINFHSA-N	-1	0	348.450	0.899	40	0		ECABRM
[NH3+][C@@H](CS[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000100855626	219108783	/nfs/dbraw/zinc/10/87/83/219108783.db2.gz	ZTRVDRYGCAZFNH-UWVGGRQHSA-N	-1	0	338.341	0.162	40	0		ECABRM
CC/C=C(\C)[C@H](O)[C@H](C)C(=O)NCC(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[O-]	ZINC000035456975	213030497	/nfs/dbraw/zinc/03/04/97/213030497.db2.gz	JNKVBUQSDAHKDQ-SUZGWXKTSA-N	-1	0	343.420	0.743	40	0	biogenic,in-vitro	ECABRM
CN(c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)[O-])C1CCCCC1	ZINC000096306686	218741496	/nfs/dbraw/zinc/74/14/96/218741496.db2.gz	FLSBTMDZBMTWHA-UHFFFAOYSA-N	-1	0	335.364	0.277	40	0		ECABRM
COC(=O)C[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000001708438	435961170	/nfs/dbraw/zinc/96/11/70/435961170.db2.gz	MKOFQYOTLPLKNX-LLVKDONJSA-N	-1	0	338.316	0.045	40	0		ECABRM
CCOCCOC(=O)[C@H](C)OC(=O)/C(=C/C(=O)[O-])CCOCC	ZINC000005742440	435990453	/nfs/dbraw/zinc/99/04/53/435990453.db2.gz	LJKKHRBFLJLAOG-OCUQMRJBSA-N	-1	0	332.349	0.935	40	0		ECABRM
Nc1cccc(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](O)c2ccccc2)c1	ZINC000005589847	435991774	/nfs/dbraw/zinc/99/17/74/435991774.db2.gz	GCFUZDZUUFRMSG-KBPBESRZSA-N	-1	0	336.369	0.734	40	0		ECABRM
O=C([O-])c1cccnc1SCC(=O)NCCN1CCOCC1	ZINC000016386038	436090510	/nfs/dbraw/zinc/09/05/10/436090510.db2.gz	FPKWCHKZGACLPK-UHFFFAOYSA-N	-1	0	325.390	0.320	40	0		ECABRM
O=C([O-])c1[nH]c(=O)n(-c2ccccc2F)c(=O)c1CN1CCOCC1	ZINC000222663338	436703431	/nfs/dbraw/zinc/70/34/31/436703431.db2.gz	KVNFYLQSPYXBOO-UHFFFAOYSA-N	-1	0	349.318	0.195	40	0		ECABRM
C[C@H](O)[C@@H]1NO[C@](O)([N-]c2ncc(C(F)(F)F)cc2Cl)[C@H]1O	ZINC000263583487	436972044	/nfs/dbraw/zinc/97/20/44/436972044.db2.gz	AZWPSASKWMGFGN-DPZNGPABSA-N	-1	0	343.689	0.457	40	0		ECABRM
Cn1cc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c(C(=O)[O-])n1	ZINC000575410753	438748669	/nfs/dbraw/zinc/74/86/69/438748669.db2.gz	FQMPBXYCUWNJNO-UHFFFAOYSA-N	-1	0	328.284	0.596	40	0		ECABRM
O=C([N-]S(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1cncs1	ZINC000585273468	439636652	/nfs/dbraw/zinc/63/66/52/439636652.db2.gz	RQTINDLKUDSYDP-UHFFFAOYSA-N	-1	0	339.354	0.593	40	0		ECABRM
CN1CC[NH+]([C@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)[O-])CC1	ZINC000022592948	212307769	/nfs/dbraw/zinc/30/77/69/212307769.db2.gz	TZJNKODEDLRDFG-GFCCVEGCSA-N	-1	0	335.360	0.445	40	0		ECABRM
CC1(C)C[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000021985130	212267795	/nfs/dbraw/zinc/26/77/95/212267795.db2.gz	KAUMKCOYBGLMCX-XBFCOCLRSA-N	-1	0	332.356	0.644	40	0		ECABRM
O=C([O-])c1cccc(CN2C[C@@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)c1	ZINC000257268383	244366986	/nfs/dbraw/zinc/36/69/86/244366986.db2.gz	MLLGNXFCPCEJQF-ZIAGYGMSSA-N	-1	0	330.344	0.083	40	0		ECABRM
CN(C)C(=O)N1CCN(C)[C@H](c2nnc3ccc(C(=O)[O-])cn32)C1	ZINC000104791398	288979355	/nfs/dbraw/zinc/97/93/55/288979355.db2.gz	GQZYHRCBPQIDDQ-NSHDSACASA-N	-1	0	332.364	0.398	40	0		ECABRM
COc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N(CC(=O)[O-])CC1)O2	ZINC000012087075	295256511	/nfs/dbraw/zinc/25/65/11/295256511.db2.gz	JYPNMSBDRFUUPU-QGZVFWFLSA-N	-1	0	348.355	0.653	40	0		ECABRM
O=C1Nc2ccc(Br)cc2C1=C1C(=O)[N-]C(=O)NC1=O	ZINC000039556002	436261957	/nfs/dbraw/zinc/26/19/57/436261957.db2.gz	FSJWFBSCNFJBBO-UHFFFAOYSA-N	-1	0	336.101	0.521	40	0		ECABRM
O=S1(=O)N[C@@H]2CN(Cc3nccs3)C[C@@H]2Oc2ncccc21	ZINC000514290388	438812154	/nfs/dbraw/zinc/81/21/54/438812154.db2.gz	ZXWCMGUYNLMELE-ZJUUUORDSA-N	-1	0	338.414	0.462	40	0	biogenic,in-vitro	ECABRM
O=C([O-])CCC(=O)N1CCO[C@@](CO)(Cc2cccc(F)c2)C1	ZINC000585275202	439637505	/nfs/dbraw/zinc/63/75/05/439637505.db2.gz	ABOAWZWPDDMWQR-INIZCTEOSA-N	-1	0	325.336	0.823	40	0		ECABRM
CCOCCCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)[O-]	ZINC000217591331	535551875	/nfs/dbraw/zinc/55/18/75/535551875.db2.gz	WHLFZWZIFYODPZ-UHFFFAOYSA-N	-1	0	346.405	0.494	40	0		ECABRM
COCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCO	ZINC000217458057	536591480	/nfs/dbraw/zinc/59/14/80/536591480.db2.gz	ASCKCQZUHIJOPO-UHFFFAOYSA-N	-1	0	332.378	0.104	40	0		ECABRM
Cn1c2ccccc2c([O-])c(C(=O)NCCN2CCOCC2)c1=O	ZINC000100498605	219100243	/nfs/dbraw/zinc/10/02/43/219100243.db2.gz	LMAOEFCDIVMSOC-UHFFFAOYSA-N	-1	0	331.372	0.306	40	0		ECABRM
C[C@@]1(C(=O)N2CCOCC2)CN(Cc2ccccc2C(=O)[O-])CCO1	ZINC000257271133	244377461	/nfs/dbraw/zinc/37/74/61/244377461.db2.gz	MWZUQSMOMDDNCK-SFHVURJKSA-N	-1	0	348.399	0.835	40	0		ECABRM
Nc1nc(N)c2[nH]c3cn(-c4ccc(C(=O)[O-])cc4)c(=O)c-3nc2n1	ZINC000001745454	435962362	/nfs/dbraw/zinc/96/23/62/435962362.db2.gz	SYNNRVYMWIAFNX-UHFFFAOYSA-N	-1	0	337.299	0.443	40	0		ECABRM
O=C([O-])[C@](c1ccccc1)([C@H]1CCS(=O)(=O)C1)N1CCOCC1	ZINC000072210153	436035741	/nfs/dbraw/zinc/03/57/41/436035741.db2.gz	MHJAJKBYHLOMFA-HOCLYGCPSA-N	-1	0	339.413	0.733	40	0		ECABRM
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)C2	ZINC000039945216	436261653	/nfs/dbraw/zinc/26/16/53/436261653.db2.gz	NTOYHCBJHFKMNC-SHEDUZHVSA-N	-1	0	330.377	0.110	40	0		ECABRM
COCCC[NH2+][C@@H](CC(=O)Nc1ccc(O)c(C(=O)[O-])c1)C(=O)[O-]	ZINC000096305827	436529965	/nfs/dbraw/zinc/52/99/65/436529965.db2.gz	MFTADIKWRYMCCB-NSHDSACASA-N	-1	0	340.332	0.498	40	0		ECABRM
CC/C=C(\C)[C@H](O)[C@H](C)C(=O)NCC(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)[O-]	ZINC000248252674	436800234	/nfs/dbraw/zinc/80/02/34/436800234.db2.gz	JNKVBUQSDAHKDQ-FECNEQINSA-N	-1	0	343.420	0.743	40	0	biogenic,in-vitro	ECABRM
Cc1c(Cl)cccc1S(=O)(=O)NCCn1cc(C(=O)[O-])nn1	ZINC000277394753	437215205	/nfs/dbraw/zinc/21/52/05/437215205.db2.gz	NTDNKMDCWPBZCS-UHFFFAOYSA-N	-1	0	344.780	0.917	40	0		ECABRM
O=C(c1ccccc1)N1C[C@H]2NS(=O)(=O)c3cccnc3O[C@H]2C1	ZINC000514289020	438812463	/nfs/dbraw/zinc/81/24/63/438812463.db2.gz	FENBAXNQQKZCHW-OLZOCXBDSA-N	-1	0	345.380	0.646	40	0	biogenic,in-vitro	ECABRM
COC[C@@H](C)Nc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-]	ZINC000217595695	536554579	/nfs/dbraw/zinc/55/45/79/536554579.db2.gz	USIXDAIADUAJCW-SNVBAGLBSA-N	-1	0	346.405	0.492	40	0		ECABRM
O=C([O-])c1cc(S(=O)(=O)NCCO)ccc1N1CCCCC1	ZINC000217591116	241261390	/nfs/dbraw/zinc/26/13/90/241261390.db2.gz	HEVNSVNVRAZTBQ-UHFFFAOYSA-N	-1	0	328.390	0.646	40	0		ECABRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCS(=O)(=O)C1	ZINC000217422980	241249330	/nfs/dbraw/zinc/24/93/30/241249330.db2.gz	DDPQAPOPPHHCID-OLZOCXBDSA-N	-1	0	325.386	0.623	40	0		ECABRM
O=C([O-])C1CCN([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1	ZINC000009926552	211134588	/nfs/dbraw/zinc/13/45/88/211134588.db2.gz	XWKMYBWXHYHDBO-GFCCVEGCSA-N	-1	0	346.339	0.844	40	0		ECABRM
O=C([O-])c1cnc(NS(=O)(=O)c2ccc(Cl)cc2)[nH]c1=O	ZINC000217384183	304278349	/nfs/dbraw/zinc/27/83/49/304278349.db2.gz	JPOJRPSCGDBIJV-UHFFFAOYSA-N	-1	0	329.721	0.922	40	0		ECABRM
CCN1CCN([C@H]2CC(=O)N(c3cc(C(=O)[O-])ccc3C)C2=O)CC1	ZINC000023476892	285336469	/nfs/dbraw/zinc/33/64/69/285336469.db2.gz	LOVYVLWGBJQHRQ-HNNXBMFYSA-N	-1	0	345.399	0.963	40	0		ECABRM
C[C@H](Oc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)[O-]	ZINC000008220405	436024022	/nfs/dbraw/zinc/02/40/22/436024022.db2.gz	XZCXRUCPYPMLOJ-VIFPVBQESA-N	-1	0	332.312	0.972	40	0		ECABRM
Cc1c([N-]S(=O)(=O)c2cnn(C(C)C)c2)c(C(N)=O)nn1C	ZINC000076556545	436210866	/nfs/dbraw/zinc/21/08/66/436210866.db2.gz	JVHCBPHECTWLMQ-UHFFFAOYSA-N	-1	0	326.382	0.406	40	0		ECABRM
CC1CCN(S(=O)(=O)CCn2cccc(C(=O)[O-])c2=O)CC1	ZINC000225792254	436713324	/nfs/dbraw/zinc/71/33/24/436713324.db2.gz	AAIUJSVAXAMOMR-UHFFFAOYSA-N	-1	0	328.390	0.608	40	0		ECABRM
O=C([O-])CNc1nc(NCc2cccnc2)cc(-c2ccncc2)n1	ZINC000329069003	437313703	/nfs/dbraw/zinc/31/37/03/437313703.db2.gz	YUAQVVFYPJGEPJ-UHFFFAOYSA-N	-1	0	336.355	0.886	40	0		ECABRM
O=C([O-])c1cc(S(=O)(=O)NCCO)ccc1NC[C@H]1CCCO1	ZINC000217590880	241261534	/nfs/dbraw/zinc/26/15/34/241261534.db2.gz	ASJGZJMIYLUAHA-SNVBAGLBSA-N	-1	0	344.389	0.246	40	0		ECABRM
CCN1CCN(S(=O)(=O)c2cnc(OC)c(C(=O)[O-])c2)CC1	ZINC000095096602	218280938	/nfs/dbraw/zinc/28/09/38/218280938.db2.gz	TUAVYDFVHHTJRR-UHFFFAOYSA-N	-1	0	329.378	0.115	40	0		ECABRM
O=C([O-])c1ccc(NC(=O)CCCCn2ccc(=O)[nH]c2=O)cc1O	ZINC000004921569	210323980	/nfs/dbraw/zinc/32/39/80/210323980.db2.gz	UBPCITVTCFUKDY-UHFFFAOYSA-N	-1	0	347.327	0.749	40	0		ECABRM
CCOC(=O)c1c(CCC(=O)OC)c(C(=O)OC)[n-]c1C(=O)O	ZINC000001670815	435961336	/nfs/dbraw/zinc/96/13/36/435961336.db2.gz	CAEHABBBDAAEKJ-UHFFFAOYSA-N	-1	0	327.289	0.782	40	0		ECABRM
NS(=O)(=O)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])cc1	ZINC000002202942	435963687	/nfs/dbraw/zinc/96/36/87/435963687.db2.gz	NZJMUKFUQIZYJB-FQPOAREZSA-N	-1	0	336.369	0.795	40	0		ECABRM
Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@@H](N2CCN(C)CC2)C1=O	ZINC000023476891	436127780	/nfs/dbraw/zinc/12/77/80/436127780.db2.gz	OLYJWBCAGMEAOF-CQSZACIVSA-N	-1	0	331.372	0.573	40	0		ECABRM
C[C@@H](O)[C@H]1NO[C@@](O)([N-]c2ncc(C(F)(F)F)cc2Cl)[C@H]1O	ZINC000064220221	436648066	/nfs/dbraw/zinc/64/80/66/436648066.db2.gz	AZWPSASKWMGFGN-VXQZZKJKSA-N	-1	0	343.689	0.457	40	0		ECABRM
NS(=O)(=O)c1ccc2c(c1)C[C@@H](n1cc(C(=O)[O-])ccc1=O)C2	ZINC000257215519	303443679	/nfs/dbraw/zinc/44/36/79/303443679.db2.gz	CQNMMVUCDNGEDE-LBPRGKRZSA-N	-1	0	334.353	0.534	40	0		ECABRM
COCCN1C(=O)CO[C@H]2CN(Cc3ccc(C(=O)[O-])cc3)C[C@H]21	ZINC000067897273	215245346	/nfs/dbraw/zinc/24/53/46/215245346.db2.gz	ZVGJRKGOQRQRSA-CABCVRRESA-N	-1	0	334.372	0.443	40	0	biogenic,in-vitro	ECABRM
COCCNS(=O)(=O)c1ccc(NCCCO)c(C(=O)[O-])c1	ZINC000217597225	241263503	/nfs/dbraw/zinc/26/35/03/241263503.db2.gz	AKLYWMIYVQDXLO-UHFFFAOYSA-N	-1	0	332.378	0.104	40	0		ECABRM
Cc1ccc(S(=O)(=O)Nc2nc(C)c(CC(=O)[O-])c(=O)[nH]2)cc1	ZINC000217394746	241246522	/nfs/dbraw/zinc/24/65/22/241246522.db2.gz	CDDQPSFBQDYFCU-UHFFFAOYSA-N	-1	0	337.357	0.815	40	0		ECABRM
COCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO	ZINC000217468676	241252211	/nfs/dbraw/zinc/25/22/11/241252211.db2.gz	GQKIFONUPGRKJO-UHFFFAOYSA-N	-1	0	332.378	0.104	40	0		ECABRM
O=C([O-])CCC(=O)N1C[C@@H](O)[C@@H](Cc2ccnc3ccncc23)C1	ZINC000257320266	244515404	/nfs/dbraw/zinc/51/54/04/244515404.db2.gz	VVZHSTXKSNEJGC-SWLSCSKDSA-N	-1	0	329.356	0.856	40	0		ECABRM
CCN1CCN([C@H]2CC(=O)N(c3cccc(C(=O)[O-])c3)C2=O)CC1	ZINC000023476888	285336353	/nfs/dbraw/zinc/33/63/53/285336353.db2.gz	OHVHDVRNBBDPFN-AWEZNQCLSA-N	-1	0	331.372	0.654	40	0		ECABRM
CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)c1cnc2ccccc2n1)C(=O)[O-]	ZINC000001703498	279897086	/nfs/dbraw/zinc/89/70/86/279897086.db2.gz	QYRGRNBTQLNQON-IINYFYTJSA-N	-1	0	344.371	0.974	40	0		ECABRM
Cn1c2nc(Cc3ccccc3)n(CC(=O)[O-])c2c(=O)n(C)c1=O	ZINC000001596697	435958425	/nfs/dbraw/zinc/95/84/25/435958425.db2.gz	SDKPPSAEKUFQKQ-UHFFFAOYSA-N	-1	0	328.328	0.109	40	0	in-vitro	ECABRM
O=C([O-])CNC(=O)CNC(=O)c1ccccc1OC(=O)c1ccco1	ZINC000002689489	435967987	/nfs/dbraw/zinc/96/79/87/435967987.db2.gz	JOGJQQQVPHEPEW-UHFFFAOYSA-N	-1	0	346.295	0.429	40	0		ECABRM
CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000004899553	435984489	/nfs/dbraw/zinc/98/44/89/435984489.db2.gz	CHDKDYFCAXHHKP-UWVGGRQHSA-N	-1	0	343.380	0.221	40	0		ECABRM
COc1ccc2c(C)nc(NC3=N[C@@H](CC(=O)[O-])C(=O)N3)nc2c1	ZINC000005724653	435990298	/nfs/dbraw/zinc/99/02/98/435990298.db2.gz	KXZAJYSTECPTQH-NSHDSACASA-N	-1	0	329.316	0.688	40	0		ECABRM
CCOCCOC(=O)[C@H](C)OC(=O)/C(=C\C(=O)[O-])CCOCC	ZINC000005837825	435993553	/nfs/dbraw/zinc/99/35/53/435993553.db2.gz	LJKKHRBFLJLAOG-NIANNCQZSA-N	-1	0	332.349	0.935	40	0		ECABRM
Cn1cnc2c1[C@H](C(=O)[O-])CN(C(=O)c1ccc3c(c1)OCO3)C2	ZINC000096067819	436509588	/nfs/dbraw/zinc/50/95/88/436509588.db2.gz	BBWNOLLYGHVCAS-SNVBAGLBSA-N	-1	0	329.312	0.973	40	0		ECABRM
Cn1cnc2c1[C@@H](C(=O)[O-])CN(C(=O)c1ccc3c(c1)OCO3)C2	ZINC000096067820	436510791	/nfs/dbraw/zinc/51/07/91/436510791.db2.gz	BBWNOLLYGHVCAS-JTQLQIEISA-N	-1	0	329.312	0.973	40	0		ECABRM
COc1ccc(CCC(=O)[O-])cc1S(=O)(=O)N1CCC(O)CC1	ZINC000096509652	436534550	/nfs/dbraw/zinc/53/45/50/436534550.db2.gz	PUWGVRGMKUBIJT-UHFFFAOYSA-N	-1	0	343.401	0.858	40	0		ECABRM
Cn1cnc(CN2C[C@@H](O)[C@H](Oc3ccc(CC(=O)[O-])cc3)C2)c1	ZINC000257336420	436875294	/nfs/dbraw/zinc/87/52/94/436875294.db2.gz	YOHWGZPYQJKFHI-HZPDHXFCSA-N	-1	0	331.372	0.671	40	0		ECABRM
Cc1cccc(OC[C@]2(O)COCCN(C(=O)CCC(=O)[O-])C2)c1	ZINC000585269222	439636319	/nfs/dbraw/zinc/63/63/19/439636319.db2.gz	MASAGUDWDHSTEU-QGZVFWFLSA-N	-1	0	337.372	0.829	40	0		ECABRM
C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCc2ccccc2[C@H]1C(=O)[O-]	ZINC000663255176	440047835	/nfs/dbraw/zinc/04/78/35/440047835.db2.gz	JEUBGZAKRMXXLQ-MFKMUULPSA-N	-1	0	340.401	0.477	40	0		ECABRM
CC[C@H](Sc1n[nH]c(C2CCN(S(C)(=O)=O)CC2)n1)C(=O)[O-]	ZINC000224977038	564044151	/nfs/dbraw/zinc/04/41/51/564044151.db2.gz	DJFWGHRYLKSRRQ-VIFPVBQESA-N	-1	0	348.450	0.899	40	0		ECABRM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)[NH2+]CC(=O)[O-])C(=O)[O-]	ZINC000003874386	210082099	/nfs/dbraw/zinc/08/20/99/210082099.db2.gz	JETREHBNPJNSMA-ZIAGYGMSSA-N	-1	0	336.388	0.887	40	0		ECABRM
CC/C=C(\C)[C@H](O)[C@@H](C)C(=O)NCC(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[O-]	ZINC000035456967	213030611	/nfs/dbraw/zinc/03/06/11/213030611.db2.gz	JNKVBUQSDAHKDQ-UVCPUUSDSA-N	-1	0	343.420	0.743	40	0	biogenic,in-vitro	ECABRM
Cc1nc(C(=O)N2C[C@@H](O)[C@H](Oc3ccc(CC(=O)[O-])cc3)C2)co1	ZINC000257242013	244246561	/nfs/dbraw/zinc/24/65/61/244246561.db2.gz	IAQQWYWZLBCVOR-HUUCEWRRSA-N	-1	0	346.339	0.874	40	0		ECABRM
O=C([O-])c1ccc(O[C@@H]2CN(C(=O)c3ccc[nH]c3=O)C[C@H]2O)cc1	ZINC000257276413	244394260	/nfs/dbraw/zinc/39/42/60/244394260.db2.gz	NTPDVAQGADDSFO-ZIAGYGMSSA-N	-1	0	344.323	0.750	40	0		ECABRM
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H]2CCS(=O)(=O)C2)cc1	ZINC000006938777	436004850	/nfs/dbraw/zinc/00/48/50/436004850.db2.gz	PEVUNNZGRJBXDF-JTQLQIEISA-N	-1	0	332.403	0.170	40	0		ECABRM
O=C([O-])[C@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1c[nH]c2ccccc21	ZINC000033380077	436252615	/nfs/dbraw/zinc/25/26/15/436252615.db2.gz	MWTLNZDCCJRGBE-GFCCVEGCSA-N	-1	0	328.284	0.513	40	0		ECABRM
CC(=O)N1CCN(c2ccccc2N2C[C@@H](C(=O)[O-])CC2=O)CC1	ZINC000057327893	436609868	/nfs/dbraw/zinc/60/98/68/436609868.db2.gz	UGUKSYHULKIAHC-ZDUSSCGKSA-N	-1	0	331.372	0.793	40	0		ECABRM
C[C@]12C=C[C@](CO)(O1)[C@@H]1C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@@H]12	ZINC000227080984	436715088	/nfs/dbraw/zinc/71/50/88/436715088.db2.gz	RWLKHUJYMLMSPT-CZAMWMTLSA-N	-1	0	329.308	0.580	40	0		ECABRM
Cc1cccc(-n2c(=O)[nH]c(C(=O)[O-])c(CN3CCOCC3)c2=O)c1	ZINC000222658875	436703700	/nfs/dbraw/zinc/70/37/00/436703700.db2.gz	SVZXEJKHHUIMIW-UHFFFAOYSA-N	-1	0	345.355	0.365	40	0		ECABRM
Cc1cc(C)cc(-n2nc(C(=O)[O-])c(N3CCN(CCO)CC3)n2)c1	ZINC000256048998	436856026	/nfs/dbraw/zinc/85/60/26/436856026.db2.gz	XOQHEEOUYIBNDN-UHFFFAOYSA-N	-1	0	345.403	0.697	40	0		ECABRM
NC(=O)c1cc(Cl)cc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)c1	ZINC000262234105	436916933	/nfs/dbraw/zinc/91/69/33/436916933.db2.gz	NPYOTRLSOOLHAP-UHFFFAOYSA-N	-1	0	346.792	0.924	40	0		ECABRM
CC(C)C[C@@](C)(CC(=O)[O-])C(=O)N1CCN(S(C)(=O)=O)CC1	ZINC000634894007	440721184	/nfs/dbraw/zinc/72/11/84/440721184.db2.gz	INJDTWKDVXAMHT-AWEZNQCLSA-N	-1	0	334.438	0.617	40	0		ECABRM
C[C@H](Sc1n[nH]c(C2CCN(S(C)(=O)=O)CC2)n1)C(=O)[O-]	ZINC000224975129	564044128	/nfs/dbraw/zinc/04/41/28/564044128.db2.gz	VOVICXYNRQXBEK-ZETCQYMHSA-N	-1	0	334.423	0.509	40	0		ECABRM
CC(C)(C)OC(=O)N[C@H](CCCNC(=O)c1cnccn1)C(=O)[O-]	ZINC000098044157	219073075	/nfs/dbraw/zinc/07/30/75/219073075.db2.gz	JHSPNQNFWYAWFA-SNVBAGLBSA-N	-1	0	338.364	0.965	40	0		ECABRM
COCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@@H](C)COC	ZINC000217467363	241253365	/nfs/dbraw/zinc/25/33/65/241253365.db2.gz	JSECZPRPKNUHTI-JTQLQIEISA-N	-1	0	346.405	0.756	40	0		ECABRM
O=C([O-])c1cnc(C(=O)N[C@@H]2CCCN(CC(F)(F)F)C2=O)cn1	ZINC000263390219	304276169	/nfs/dbraw/zinc/27/61/69/304276169.db2.gz	DMDWKYUXHSXJOQ-SSDOTTSWSA-N	-1	0	346.265	0.458	40	0		ECABRM
Cn1c2[nH]c(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)n(C)c1=O	ZINC000001627329	435962713	/nfs/dbraw/zinc/96/27/13/435962713.db2.gz	ADUXQWIKSOSSDH-UHFFFAOYSA-N	-1	0	329.316	0.271	40	0		ECABRM
Cc1cc(C)n2nc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)nc2n1	ZINC000000036299	435948380	/nfs/dbraw/zinc/94/83/80/435948380.db2.gz	RMTHOUYKBYRLAG-UHFFFAOYSA-N	-1	0	339.377	0.226	40	0		ECABRM
O=C([O-])CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	ZINC000041058337	436269224	/nfs/dbraw/zinc/26/92/24/436269224.db2.gz	AJCNGALSXBBUGI-LBPRGKRZSA-N	-1	0	344.364	0.570	40	0		ECABRM
CC(=O)N1C[C@@H]2CN(C(=O)c3ccncc3)CCC[C@]2(C(=O)[O-])C1	ZINC000096064249	436507619	/nfs/dbraw/zinc/50/76/19/436507619.db2.gz	WZEXMHKDAQBYMW-YOEHRIQHSA-N	-1	0	331.372	0.867	40	0		ECABRM
CS(=O)(=O)N1CCC[C@]2(C(=O)[O-])CN(c3nncs3)C[C@@H]2C1	ZINC000096064290	436509225	/nfs/dbraw/zinc/50/92/25/436509225.db2.gz	PPVRGQLWPVVRCZ-SKDRFNHKSA-N	-1	0	346.434	0.101	40	0		ECABRM
COc1ccc(CCC(=O)[O-])cc1S(=O)(=O)N1CCOCC1	ZINC000096509653	436533870	/nfs/dbraw/zinc/53/38/70/436533870.db2.gz	ZAZATNJGVIZIRT-UHFFFAOYSA-N	-1	0	329.374	0.733	40	0		ECABRM
NC(=O)[C@H]1CN(Cc2cnn(-c3ccccc3C(=O)[O-])c2)CCO1	ZINC000257326708	436872287	/nfs/dbraw/zinc/87/22/87/436872287.db2.gz	WYGGVFBDSFEBFQ-CQSZACIVSA-N	-1	0	330.344	0.257	40	0		ECABRM
C[C@H](O)[C@@H]1NO[C@@](O)([N-]c2ncc(C(F)(F)F)cc2Cl)[C@@H]1O	ZINC000263583486	436970939	/nfs/dbraw/zinc/97/09/39/436970939.db2.gz	AZWPSASKWMGFGN-BRMCNIANSA-N	-1	0	343.689	0.457	40	0		ECABRM
O=C([O-])CCC(=O)N1CCO[C@](CO)(Cc2cccc(F)c2)C1	ZINC000585275203	439637805	/nfs/dbraw/zinc/63/78/05/439637805.db2.gz	ABOAWZWPDDMWQR-MRXNPFEDSA-N	-1	0	325.336	0.823	40	0		ECABRM
COCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCO	ZINC000217461776	536591409	/nfs/dbraw/zinc/59/14/09/536591409.db2.gz	VUEXXJZBFJZZMJ-UHFFFAOYSA-N	-1	0	346.405	0.494	40	0		ECABRM
CC[C@@H](NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)C(=O)[O-]	ZINC000104530348	219393124	/nfs/dbraw/zinc/39/31/24/219393124.db2.gz	OHBWIDBPBGFRRP-SVDPJWKOSA-N	-1	0	329.422	0.692	40	0		ECABRM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1ccc(F)c(F)c1F	ZINC000020030489	212095459	/nfs/dbraw/zinc/09/54/59/212095459.db2.gz	HRVFPLRGQAJBOC-UHFFFAOYSA-N	-1	0	335.263	0.590	40	0		ECABRM
Cc1cc(C)cc(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)[O-])c1	ZINC000096306679	218741798	/nfs/dbraw/zinc/74/17/98/218741798.db2.gz	NPRJVMQOAGDMMD-UHFFFAOYSA-N	-1	0	343.343	0.868	40	0		ECABRM
COc1ccc2c(c1)O[C@]1(CCC(=O)N(CC(=O)[O-])CC1)CNC2=O	ZINC000012086730	295268862	/nfs/dbraw/zinc/26/88/62/295268862.db2.gz	KBKNVBJXMGINAE-KRWDZBQOSA-N	-1	0	348.355	0.653	40	0		ECABRM
Nc1cccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](O)c2ccccc2)c1	ZINC000005589852	435990872	/nfs/dbraw/zinc/99/08/72/435990872.db2.gz	GCFUZDZUUFRMSG-KGLIPLIRSA-N	-1	0	336.369	0.734	40	0		ECABRM
CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1Sc1nc(N)n[nH]1	ZINC000016321050	436090699	/nfs/dbraw/zinc/09/06/99/436090699.db2.gz	YQPXRCYUHGQMQP-SECBINFHSA-N	-1	0	331.361	0.344	40	0		ECABRM
CN1C(=O)C=C(N2CCN(C(=O)c3ccccc3C(=O)[O-])CC2)C1=O	ZINC000256055644	436855158	/nfs/dbraw/zinc/85/51/58/436855158.db2.gz	OJMLSSPVBFBFGY-UHFFFAOYSA-N	-1	0	343.339	0.025	40	0		ECABRM
O=C([O-])CNc1nc(NC[C@@H]2CCCO2)cc(-c2ccccn2)n1	ZINC000329043802	437307144	/nfs/dbraw/zinc/30/71/44/437307144.db2.gz	SUZHSSCXOCJMLU-NSHDSACASA-N	-1	0	329.360	0.470	40	0		ECABRM
O=C([O-])[C@H]1CN2C(=O)N=NC2CN1C(=O)c1ccsc1Cl	ZINC000663056292	440001882	/nfs/dbraw/zinc/00/18/82/440001882.db2.gz	LYUPRIOHHADEJK-ZCFIWIBFSA-N	-1	0	328.737	0.808	40	0		ECABRM
COC[C@@H](C)NS(=O)(=O)c1ccc(NCCCO)c(C(=O)[O-])c1	ZINC000217664670	536552152	/nfs/dbraw/zinc/55/21/52/536552152.db2.gz	FYLXTGSQGHVTIQ-SNVBAGLBSA-N	-1	0	346.405	0.492	40	0		ECABRM
CC(=O)N[C@H](CS[C@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-]	ZINC000100855583	219108479	/nfs/dbraw/zinc/10/84/79/219108479.db2.gz	OHFUMECFIRGCKB-NEPJUHHUSA-N	-1	0	336.369	0.641	40	0		ECABRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)N1CCN(Cc2ccco2)CC1	ZINC000035898146	213051861	/nfs/dbraw/zinc/05/18/61/213051861.db2.gz	JTKIXVMGCOQQFB-BARDWOONSA-N	-1	0	332.356	0.578	40	0		ECABRM
COCCNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)[O-])c1	ZINC000217598700	241263700	/nfs/dbraw/zinc/26/37/00/241263700.db2.gz	IAONNVSFFUSUGF-UHFFFAOYSA-N	-1	0	344.389	0.146	40	0		ECABRM
O=C([O-])c1ccc(NCc2ccco2)c(S(=O)(=O)NCCO)c1	ZINC000217458788	241250137	/nfs/dbraw/zinc/25/01/37/241250137.db2.gz	HAUPKMNVOVZTQA-UHFFFAOYSA-N	-1	0	340.357	0.861	40	0		ECABRM
COCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@H](C)COC	ZINC000217467432	241252966	/nfs/dbraw/zinc/25/29/66/241252966.db2.gz	JSECZPRPKNUHTI-SNVBAGLBSA-N	-1	0	346.405	0.756	40	0		ECABRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000004881651	304210031	/nfs/dbraw/zinc/21/00/31/304210031.db2.gz	ILHMZKQAVNFOKX-QXSJWSMHSA-N	-1	0	328.368	0.989	40	0		ECABRM
COCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCCC1	ZINC000217466464	292564017	/nfs/dbraw/zinc/56/40/17/292564017.db2.gz	LZPDAEMXZLGKKY-UHFFFAOYSA-N	-1	0	328.390	0.910	40	0		ECABRM
Cn1c2nc(Nc3ccc(F)cc3)n(CC(=O)[O-])c2c(=O)[nH]c1=O	ZINC000096306680	436529847	/nfs/dbraw/zinc/52/98/47/436529847.db2.gz	MKTGMSNTQQUCBN-UHFFFAOYSA-N	-1	0	333.279	0.391	40	0		ECABRM
C[C@H](O)[C@@H]1NO[C@@](O)([N-]c2ncc(C(F)(F)F)cc2Cl)[C@H]1O	ZINC000064220222	436648111	/nfs/dbraw/zinc/64/81/11/436648111.db2.gz	AZWPSASKWMGFGN-BVWOMNROSA-N	-1	0	343.689	0.457	40	0		ECABRM
C[C@H](O)N(C[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-])[C@H](C)O	ZINC000584577569	439602440	/nfs/dbraw/zinc/60/24/40/439602440.db2.gz	GYGJCIIFTXPZKR-GMXVVIOVSA-N	-1	0	326.349	0.345	40	0		ECABRM
COCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCOC	ZINC000217465448	536592143	/nfs/dbraw/zinc/59/21/43/536592143.db2.gz	JDAZJWRSJTZOAM-UHFFFAOYSA-N	-1	0	346.405	0.758	40	0		ECABRM
O=C([O-])[C@H](Cn1cc(Cl)c(=O)[nH]c1=O)NC(=O)C1CCCCC1	ZINC000067896064	215243698	/nfs/dbraw/zinc/24/36/98/215243698.db2.gz	BGDVKFFGMXLVJV-JTQLQIEISA-N	-1	0	343.767	0.340	40	0	biogenic,in-vitro	ECABRM
CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)[O-]	ZINC000218147286	241301795	/nfs/dbraw/zinc/30/17/95/241301795.db2.gz	MNLYCNGTWQBUKF-SGMGOOAPSA-N	-1	0	328.342	0.379	40	0		ECABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(c1ccccc1)c1ccccc1	ZINC000004991701	210352699	/nfs/dbraw/zinc/35/26/99/210352699.db2.gz	YLYUYXNENGZTTE-QZWWFDLISA-N	-1	0	332.352	0.347	40	0		ECABRM
CN1CCN(Cc2cnn(-c3ccccc3C(=O)[O-])c2)C[C@H]1C(N)=O	ZINC000257333527	290047764	/nfs/dbraw/zinc/04/77/64/290047764.db2.gz	YBXRWKZDRNRVTA-HNNXBMFYSA-N	-1	0	343.387	0.172	40	0		ECABRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OCC4)CC1	ZINC000005140840	435984271	/nfs/dbraw/zinc/98/42/71/435984271.db2.gz	RTWRSOHWLYXRRX-UHFFFAOYSA-N	-1	0	347.346	0.983	40	0		ECABRM
COC(=O)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000005605676	435991278	/nfs/dbraw/zinc/99/12/78/435991278.db2.gz	MKOFQYOTLPLKNX-NSHDSACASA-N	-1	0	338.316	0.045	40	0		ECABRM
CCNC(=O)c1cc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cs1	ZINC000006681601	436002844	/nfs/dbraw/zinc/00/28/44/436002844.db2.gz	CTGFBBQWTLLSHZ-SNVBAGLBSA-N	-1	0	334.419	0.885	40	0		ECABRM
[NH3+][C@@H](CS[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000016899520	436098868	/nfs/dbraw/zinc/09/88/68/436098868.db2.gz	ZTRVDRYGCAZFNH-VHSXEESVSA-N	-1	0	338.341	0.162	40	0		ECABRM
CNc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)[O-])cc2)CC1	ZINC000031794952	436232631	/nfs/dbraw/zinc/23/26/31/436232631.db2.gz	UDJLVZJUQQOXFM-UHFFFAOYSA-N	-1	0	343.391	0.708	40	0		ECABRM
CS(=O)(=O)N1C[C@@H]2CN(c3ncccn3)CCC[C@]2(C(=O)[O-])C1	ZINC000096100492	436512285	/nfs/dbraw/zinc/51/22/85/436512285.db2.gz	CFZFTMCTSZVFJB-FZMZJTMJSA-N	-1	0	340.405	0.039	40	0		ECABRM
COc1ccccc1-n1nc(C(=O)[O-])c(N2CCN(CCO)CC2)n1	ZINC000256045638	436855667	/nfs/dbraw/zinc/85/56/67/436855667.db2.gz	AFNHRLJQMQLZOA-UHFFFAOYSA-N	-1	0	347.375	0.088	40	0		ECABRM
O=C([O-])CN(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1	ZINC000314525680	437176264	/nfs/dbraw/zinc/17/62/64/437176264.db2.gz	YYYDXBKJUIIKMF-GFCCVEGCSA-N	-1	0	328.346	0.669	40	0		ECABRM
O=C([O-])CNc1nc(NC[C@@H]2CCCO2)cc(-c2cccnc2)n1	ZINC000328975738	437297194	/nfs/dbraw/zinc/29/71/94/437297194.db2.gz	FLRMFYHYVXYXKO-LBPRGKRZSA-N	-1	0	329.360	0.470	40	0		ECABRM
COCc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc(C(=O)[O-])cn1	ZINC000649461806	440502065	/nfs/dbraw/zinc/50/20/65/440502065.db2.gz	HKJCAVCJSRFOPQ-SNVBAGLBSA-N	-1	0	331.332	0.783	40	0		ECABRM
COCCCNS(=O)(=O)c1ccc(NCCOC)c(C(=O)[O-])c1	ZINC000217601066	536590168	/nfs/dbraw/zinc/59/01/68/536590168.db2.gz	RXYXQELVPCBSIE-UHFFFAOYSA-N	-1	0	346.405	0.758	40	0		ECABRM
CCN1CCN([C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)CC1	ZINC000100856695	219109498	/nfs/dbraw/zinc/10/94/98/219109498.db2.gz	UMZHRPGTKMSFFQ-AWEZNQCLSA-N	-1	0	331.372	0.654	40	0		ECABRM
COC(=O)C([O-])=C(C(C)=O)C(=O)NCc1ccc(OC)c(OC)c1	ZINC000102980381	219245631	/nfs/dbraw/zinc/24/56/31/219245631.db2.gz	LVUTUPWQDQHBEM-CYBMUJFWSA-N	-1	0	337.328	0.267	40	0		ECABRM
O=C([O-])c1cc(NC(=O)CCCCn2ccc(=O)[nH]c2=O)ccc1O	ZINC000001581195	209761677	/nfs/dbraw/zinc/76/16/77/209761677.db2.gz	AMNCIFANCZEMFN-UHFFFAOYSA-N	-1	0	347.327	0.749	40	0		ECABRM
O=C([O-])[C@H]1CC(c2cccs2)=NN1/C=c1\sc2ncnn2c1=O	ZINC000256027861	244065657	/nfs/dbraw/zinc/06/56/57/244065657.db2.gz	GZEPWPJHEIUIDS-VUMIPSPVSA-N	-1	0	347.381	0.233	40	0		ECABRM
COc1ccc(CNC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])cc1OC	ZINC000006741504	210697156	/nfs/dbraw/zinc/69/71/56/210697156.db2.gz	DHHWEPGTFPRICA-OSRDXIQISA-N	-1	0	333.340	0.974	40	0		ECABRM
Cc1nn(C)c(C(N)=O)c1[N-]S(=O)(=O)c1cnn(C(C)C)c1	ZINC000076556544	436211444	/nfs/dbraw/zinc/21/14/44/436211444.db2.gz	POTIETVURHSRSH-UHFFFAOYSA-N	-1	0	326.382	0.406	40	0		ECABRM
Cc1ccc(-n2nc(C(=O)[O-])c(N3CCN(CCO)CC3)n2)cc1C	ZINC000256048683	436855134	/nfs/dbraw/zinc/85/51/34/436855134.db2.gz	VMLFTZBGCPCOBL-UHFFFAOYSA-N	-1	0	345.403	0.697	40	0		ECABRM
Cc1nn(C)cc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1	ZINC000257313115	436868491	/nfs/dbraw/zinc/86/84/91/436868491.db2.gz	URCMALCJJMRHIH-HUUCEWRRSA-N	-1	0	345.355	0.691	40	0		ECABRM
O=C([O-])CN(Cc1ccccc1Cl)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575421813	438748609	/nfs/dbraw/zinc/74/86/09/438748609.db2.gz	RTCJHNIABMBGKP-RYUDHWBXSA-N	-1	0	333.793	0.385	40	0		ECABRM
CCCNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)[O-])c1	ZINC000217544153	535180692	/nfs/dbraw/zinc/18/06/92/535180692.db2.gz	PNDABMLVUABSFI-UHFFFAOYSA-N	-1	0	328.390	0.910	40	0		ECABRM
COCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCO	ZINC000217461682	536895305	/nfs/dbraw/zinc/89/53/05/536895305.db2.gz	OFQYCVURIBOIOQ-UHFFFAOYSA-N	-1	0	332.378	0.104	40	0		ECABRM
Cc1ccc(S(=O)(=O)N(C)Cc2nc(C(=O)[O-])cc(=O)[nH]2)cc1	ZINC000049470202	214010627	/nfs/dbraw/zinc/01/06/27/214010627.db2.gz	ARJLNEMALRGFNO-UHFFFAOYSA-N	-1	0	337.357	0.597	40	0		ECABRM
CN(Cc1nc(C(=O)[O-])cc(=O)[nH]1)S(=O)(=O)c1ccc(F)cc1	ZINC000049470227	214009987	/nfs/dbraw/zinc/00/99/87/214009987.db2.gz	YDQKIQNSOXWHJP-UHFFFAOYSA-N	-1	0	341.320	0.428	40	0		ECABRM
CC(=O)N[C@@H](CS[C@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-]	ZINC000100855581	219108658	/nfs/dbraw/zinc/10/86/58/219108658.db2.gz	OHFUMECFIRGCKB-RYUDHWBXSA-N	-1	0	336.369	0.641	40	0		ECABRM
COC(=O)C(=O)C(C(=O)OC)=C([O-])C(=O)Nc1c(C)cccc1C	ZINC000102962511	219244203	/nfs/dbraw/zinc/24/42/03/219244203.db2.gz	UTWUDAUHLXBRDJ-JTQLQIEISA-N	-1	0	335.312	0.342	40	0		ECABRM
COCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO	ZINC000217468763	241253010	/nfs/dbraw/zinc/25/30/10/241253010.db2.gz	FSLOPOBGVUDSER-UHFFFAOYSA-N	-1	0	346.405	0.494	40	0		ECABRM
O=C([O-])[C@H]1[C@@H](C(=O)N2CCN(Cc3ccco3)CC2)[C@H]2C=C[C@@H]1O2	ZINC000225790089	242038694	/nfs/dbraw/zinc/03/86/94/242038694.db2.gz	JTKIXVMGCOQQFB-CBBWQLFWSA-N	-1	0	332.356	0.578	40	0		ECABRM
O=C([O-])[C@H]1CC(=O)Nc2nc(N3CCc4ccccc43)[nH]c(=O)c21	ZINC000019961284	212090832	/nfs/dbraw/zinc/09/08/32/212090832.db2.gz	ZTNXHEIPKFHKQE-VIFPVBQESA-N	-1	0	326.312	0.975	40	0		ECABRM
CC(=O)OC[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1[N-]C(=O)C(F)(F)F	ZINC000004963414	278219593	/nfs/dbraw/zinc/21/95/93/278219593.db2.gz	ODWRKJYCGBWUKQ-KDXUFGMBSA-N	-1	0	327.255	0.473	40	0		ECABRM
C[C@@H]1CCCN(S(=O)(=O)CCn2cccc(C(=O)[O-])c2=O)C1	ZINC000225792204	436712672	/nfs/dbraw/zinc/71/26/72/436712672.db2.gz	BLICBEVYVOKQCF-LLVKDONJSA-N	-1	0	328.390	0.608	40	0		ECABRM
CC/C=C(\C)[C@H](O)[C@H](C)C(=O)NCC(=O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[O-]	ZINC000248252676	436801394	/nfs/dbraw/zinc/80/13/94/436801394.db2.gz	JNKVBUQSDAHKDQ-YQSOKKFZSA-N	-1	0	343.420	0.743	40	0	biogenic,in-vitro	ECABRM
CNC(=O)c1cccc([C@@H]2CN(C(=O)CCC(=O)[O-])CCN2C)c1	ZINC000585182473	439635625	/nfs/dbraw/zinc/63/56/25/439635625.db2.gz	HEKGGRQDEXNUCZ-AWEZNQCLSA-N	-1	0	333.388	0.726	40	0		ECABRM
Cn1c(=O)sc2cc(S(=O)(=O)[N-]C(=O)c3cnco3)ccc21	ZINC000585271140	439637411	/nfs/dbraw/zinc/63/74/11/439637411.db2.gz	HNKFNYDYHXKZPW-UHFFFAOYSA-N	-1	0	339.354	0.707	40	0		ECABRM
Cc1ccc(S(=O)(=O)N(C)Cc2ncc(C(=O)[O-])c(=O)[nH]2)cc1	ZINC000049468523	214009759	/nfs/dbraw/zinc/00/97/59/214009759.db2.gz	TUNKSCJKJRAISE-UHFFFAOYSA-N	-1	0	337.357	0.597	40	0		ECABRM
COC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO	ZINC000217530829	241254341	/nfs/dbraw/zinc/25/43/41/241254341.db2.gz	IGOHIHHEVYTHSV-VIFPVBQESA-N	-1	0	332.378	0.102	40	0		ECABRM
COC[C@@]1(C(=O)[O-])[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	ZINC000218136411	241300183	/nfs/dbraw/zinc/30/01/83/241300183.db2.gz	KCHFIVGJXBFSFS-MBNYWOFBSA-N	-1	0	328.342	0.643	40	0		ECABRM
CN(Cc1noc(CCC(=O)[O-])n1)S(=O)(=O)c1ccccc1	ZINC000078400944	217047779	/nfs/dbraw/zinc/04/77/79/217047779.db2.gz	IYPLDFUMDJLOQJ-UHFFFAOYSA-N	-1	0	325.346	0.908	40	0		ECABRM
Cc1ccc(C(C)C)c(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)c1	ZINC000005733626	435991577	/nfs/dbraw/zinc/99/15/77/435991577.db2.gz	ADQJSAVCKZSGMK-SGPHBRAGSA-N	-1	0	326.345	0.389	40	0		ECABRM
[NH3+][C@H](CS[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000016899521	436097908	/nfs/dbraw/zinc/09/79/08/436097908.db2.gz	ZTRVDRYGCAZFNH-NXEZZACHSA-N	-1	0	338.341	0.162	40	0		ECABRM
COc1ccc(-c2nn(CC(=O)[O-])c(=O)cc2S(C)(=O)=O)cc1	ZINC000096532014	436534349	/nfs/dbraw/zinc/53/43/49/436534349.db2.gz	XLFAQPCFVBUDIN-UHFFFAOYSA-N	-1	0	338.341	0.407	40	0		ECABRM
O=C([O-])COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1	ZINC000096503370	436534725	/nfs/dbraw/zinc/53/47/25/436534725.db2.gz	UKFWCNWTULOBSF-UHFFFAOYSA-N	-1	0	334.328	0.418	40	0		ECABRM
Cc1ccccc1-n1c(=O)[nH]c(C(=O)[O-])c(CN2CCOCC2)c1=O	ZINC000222658466	436702953	/nfs/dbraw/zinc/70/29/53/436702953.db2.gz	YSJNROFYVBVRSZ-UHFFFAOYSA-N	-1	0	345.355	0.365	40	0		ECABRM
CC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)C(=O)[O-]	ZINC000216191884	241173030	/nfs/dbraw/zinc/17/30/30/241173030.db2.gz	OHBWIDBPBGFRRP-QFOLPQNPSA-N	-1	0	329.422	0.692	40	0		ECABRM
O=C([O-])c1ccc(NC[C@H]2CCCO2)c(S(=O)(=O)NCCO)c1	ZINC000217458997	241251025	/nfs/dbraw/zinc/25/10/25/241251025.db2.gz	UGMXOPSITFWQDA-LLVKDONJSA-N	-1	0	344.389	0.246	40	0		ECABRM
C[C@@H]1CC(=O)N=C(SCC(=O)NCc2ccc(C(=O)[O-])cc2)N1	ZINC000008240599	210919020	/nfs/dbraw/zinc/91/90/20/210919020.db2.gz	ZGZWHVNGIMJBPH-SECBINFHSA-N	-1	0	335.385	0.999	40	0		ECABRM
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]CC(=O)[O-])C(=O)[O-]	ZINC000003874387	435976566	/nfs/dbraw/zinc/97/65/66/435976566.db2.gz	JETREHBNPJNSMA-UONOGXRCSA-N	-1	0	336.388	0.887	40	0		ECABRM
CN(C[C@@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)CCC(=O)[O-]	ZINC000257314913	436871258	/nfs/dbraw/zinc/87/12/58/436871258.db2.gz	UZDHWWHNAHLEHP-INIZCTEOSA-N	-1	0	339.367	0.875	40	0		ECABRM
CC(=O)N(CC(=O)[O-])C[C@@H]1CN(C(=O)c2c(C)noc2C)CCO1	ZINC000671647808	548217679	/nfs/dbraw/zinc/21/76/79/548217679.db2.gz	QSXUGWXOAUATDH-LBPRGKRZSA-N	-1	0	339.348	0.066	40	0		ECABRM
CC[C@@H](NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12)C(=O)[O-]	ZINC000104530341	219393161	/nfs/dbraw/zinc/39/31/61/219393161.db2.gz	OHBWIDBPBGFRRP-BFLSOPEQSA-N	-1	0	329.422	0.692	40	0		ECABRM
O=S(=O)([N-]S(=O)(=O)c1ccc(O)cc1)c1ccc(O)cc1	ZINC000037633014	213161417	/nfs/dbraw/zinc/16/14/17/213161417.db2.gz	HQDBUZWCBQIGOF-UHFFFAOYSA-N	-1	0	329.355	0.765	40	0		ECABRM
NS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)[O-])cc1	ZINC000071792712	215827984	/nfs/dbraw/zinc/82/79/84/215827984.db2.gz	NZJMUKFUQIZYJB-HIAZDOBYSA-N	-1	0	336.369	0.795	40	0		ECABRM
COC[C@H](C)Nc1ccc(S(=O)(=O)NCCO)cc1C(=O)[O-]	ZINC000217592026	241261249	/nfs/dbraw/zinc/26/12/49/241261249.db2.gz	KSKISUBNNGLABU-VIFPVBQESA-N	-1	0	332.378	0.102	40	0		ECABRM
CCN1CCN([C@@H]2CC(=O)N(c3cc(C(=O)[O-])ccc3C)C2=O)CC1	ZINC000100856877	285333066	/nfs/dbraw/zinc/33/30/66/285333066.db2.gz	LOVYVLWGBJQHRQ-OAHLLOKOSA-N	-1	0	345.399	0.963	40	0		ECABRM
COc1cc(OC)cc(S(=O)(=O)N2CCOC[C@H]2C(=O)[O-])c1	ZINC000274995050	263536875	/nfs/dbraw/zinc/53/68/75/263536875.db2.gz	FOAUFFIVUWFGJB-LBPRGKRZSA-N	-1	0	331.346	0.178	40	0		ECABRM
COc1ccc(S(=O)(=O)N(C)c2ccn(C)n2)cc1CC(=O)[O-]	ZINC000282139734	264019336	/nfs/dbraw/zinc/01/93/36/264019336.db2.gz	DKHBDOOODSHPAP-UHFFFAOYSA-N	-1	0	339.373	0.881	40	0		ECABRM
Cc1ccc(S(=O)(=O)CNC(=O)C([O-])(O)C(F)(F)F)cc1	ZINC000001648893	435962834	/nfs/dbraw/zinc/96/28/34/435962834.db2.gz	WFGUQMPUQUJSSW-UHFFFAOYSA-N	-1	0	327.280	0.086	40	0		ECABRM
CC(=O)N1C[C@H]2CN(Cc3cccc(C)n3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000107844153	436614721	/nfs/dbraw/zinc/61/47/21/436614721.db2.gz	VQDXKQZKGJFVAY-NVXWUHKLSA-N	-1	0	346.431	0.439	40	0		ECABRM
C[C@H](O)[C@H]1NO[C@@](O)([N-]c2ncc(C(F)(F)F)cc2Cl)[C@H]1O	ZINC000064220220	436647761	/nfs/dbraw/zinc/64/77/61/436647761.db2.gz	AZWPSASKWMGFGN-HPUXTKQPSA-N	-1	0	343.689	0.457	40	0		ECABRM
O=C([O-])c1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@]3(CO)O2)ccc1Cl	ZINC000222245702	436702255	/nfs/dbraw/zinc/70/22/55/436702255.db2.gz	GAJGJZDRSISUGB-BUWBCJGYSA-N	-1	0	349.726	0.844	40	0		ECABRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]CCCn2ccnc2)s1	ZINC000223308777	436704874	/nfs/dbraw/zinc/70/48/74/436704874.db2.gz	KOLGLNCSMRFWIP-UHFFFAOYSA-N	-1	0	344.422	0.452	40	0		ECABRM
Cc1nc(CN2C(=O)c3ccccc3C2=O)[nH]c(=O)c1CC(=O)[O-]	ZINC000223178588	436705461	/nfs/dbraw/zinc/70/54/61/436705461.db2.gz	WQFGBIZIAIKHGE-UHFFFAOYSA-N	-1	0	327.296	0.502	40	0		ECABRM
C[C@H](O)[C@@H]1NO[C@](O)([N-]c2ncc(C(F)(F)F)cc2Cl)[C@@H]1O	ZINC000263583488	436971795	/nfs/dbraw/zinc/97/17/95/436971795.db2.gz	AZWPSASKWMGFGN-XLSQIXKYSA-N	-1	0	343.689	0.457	40	0		ECABRM
CC(C)(C)OC(=O)N1CC2(C1)[C@H](OCC(=O)[O-])CCS2(=O)=O	ZINC000306145321	437168225	/nfs/dbraw/zinc/16/82/25/437168225.db2.gz	BLUXIEKPKVSWFV-SECBINFHSA-N	-1	0	335.378	0.264	40	0		ECABRM
CNC(=O)c1cccc([C@H]2CN(C(=O)CCC(=O)[O-])CCN2C)c1	ZINC000585182474	439634990	/nfs/dbraw/zinc/63/49/90/439634990.db2.gz	HEKGGRQDEXNUCZ-CQSZACIVSA-N	-1	0	333.388	0.726	40	0		ECABRM
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@@H]2OC(C)(C)C[C@@H]21	ZINC000585284444	439640377	/nfs/dbraw/zinc/64/03/77/439640377.db2.gz	INRWFGMYZIQUTD-AVGNSLFASA-N	-1	0	326.393	0.914	40	0		ECABRM
O=C([O-])CN(C1CCC1)S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	ZINC000653495353	440193823	/nfs/dbraw/zinc/19/38/23/440193823.db2.gz	IIWYRMJBTSDPDV-UHFFFAOYSA-N	-1	0	344.433	0.656	40	0		ECABRM
O=C([O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1NCCO	ZINC000217626714	241263678	/nfs/dbraw/zinc/26/36/78/241263678.db2.gz	FPEYVUJRJMKGPB-UHFFFAOYSA-N	-1	0	340.357	0.861	40	0		ECABRM
C[C@@]1(C(=O)c2ccccc2N)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCOCC1	ZINC000019575390	212045192	/nfs/dbraw/zinc/04/51/92/212045192.db2.gz	XIEZZRQHHHOICB-IGCXYCKISA-N	-1	0	332.356	0.647	40	0		ECABRM
O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N1CCN(c2ncccn2)CC1	ZINC000006698713	304212267	/nfs/dbraw/zinc/21/22/67/304212267.db2.gz	WEDRVIAOCWQPKJ-RFGFWPKPSA-N	-1	0	330.388	0.872	40	0		ECABRM
COCCNC(=O)/C(C#N)=C/c1ccc(OCC(=O)[O-])c(OC)c1	ZINC000023162879	436122554	/nfs/dbraw/zinc/12/25/54/436122554.db2.gz	GJAUZZCJEAOXEZ-KPKJPENVSA-N	-1	0	334.328	0.828	40	0		ECABRM
O=C([O-])[C@H]1CN(S(=O)(=O)c2cccc3nsnc32)CCO1	ZINC000049871628	436470428	/nfs/dbraw/zinc/47/04/28/436470428.db2.gz	LKJJFFICOJVCTB-MRVPVSSYSA-N	-1	0	329.359	0.165	40	0		ECABRM
Cc1ccc(C(=O)N2CCN3C[C@H](C(=O)[O-])C[N@H+](C)C[C@H]3C2)cc1F	ZINC000107200968	436608554	/nfs/dbraw/zinc/60/85/54/436608554.db2.gz	RJVSBAFVMKBKPY-CABCVRRESA-N	-1	0	349.406	0.907	40	0		ECABRM
Nc1nc2c(c(N)n1)C[C@@]1(CCCN(C(=O)CCC(=O)[O-])CC1)O2	ZINC000257257069	436861174	/nfs/dbraw/zinc/86/11/74/436861174.db2.gz	KNYOCFYLENZJOC-HNNXBMFYSA-N	-1	0	335.364	0.192	40	0		ECABRM
O=C([O-])c1cccc(O[C@@H]2CN(C(=O)c3ncccn3)C[C@H]2O)c1	ZINC000257290961	436864520	/nfs/dbraw/zinc/86/45/20/436864520.db2.gz	QFASRACSYWJNCM-CHWSQXEVSA-N	-1	0	329.312	0.439	40	0		ECABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(C)[C@H]1CCS(=O)(=O)C1	ZINC000386935082	438420894	/nfs/dbraw/zinc/42/08/94/438420894.db2.gz	OJVHIFWJBZYQQW-NSHDSACASA-N	-1	0	347.414	0.501	40	0		ECABRM
COc1ccc(S(=O)(=O)N2CCO[C@@H](C(=O)[O-])C2)c(C)c1F	ZINC000520745716	439094198	/nfs/dbraw/zinc/09/41/98/439094198.db2.gz	CANLBMNLNPLPHP-SNVBAGLBSA-N	-1	0	333.337	0.617	40	0		ECABRM
CC1=CS(=O)(=O)C[C@H]1SC(=S)[N-][C@H]1CCS(=O)(=O)C1	ZINC000004595336	210229742	/nfs/dbraw/zinc/22/97/42/210229742.db2.gz	YQMSOWISVXSOEP-DTWKUNHWSA-N	-1	0	341.501	0.482	40	0		ECABRM
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000003649954	210071889	/nfs/dbraw/zinc/07/18/89/210071889.db2.gz	AVKUERGKIZMTKX-AYGWYOGXSA-N	-1	0	349.412	0.318	40	0		ECABRM
O=C([O-])c1ccc(NCCO)c(S(=O)(=O)NC[C@H]2CCCO2)c1	ZINC000217498458	241253329	/nfs/dbraw/zinc/25/33/29/241253329.db2.gz	FDDMKMVHDGNRPA-LLVKDONJSA-N	-1	0	344.389	0.246	40	0		ECABRM
CCn1cc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])c(C(=O)NC)n1	ZINC000006490161	258052031	/nfs/dbraw/zinc/05/20/31/258052031.db2.gz	HBDRAHSJWLLUNH-DMWPJOQESA-N	-1	0	334.376	0.948	40	0		ECABRM
COc1ccc2c(c1)O[C@@]1(CCC(=O)N(CC(=O)[O-])CC1)CNC2=O	ZINC000012086729	295268977	/nfs/dbraw/zinc/26/89/77/295268977.db2.gz	KBKNVBJXMGINAE-QGZVFWFLSA-N	-1	0	348.355	0.653	40	0		ECABRM
O=C([O-])NC(=O)c1ccc(NCc2oc(CO)cc(=O)c2O)cc1	ZINC000001707067	435961717	/nfs/dbraw/zinc/96/17/17/435961717.db2.gz	HRHIXBJTAZLQED-UHFFFAOYSA-N	-1	0	334.284	0.858	40	0		ECABRM
O=C([O-])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	ZINC000002508270	435968830	/nfs/dbraw/zinc/96/88/30/435968830.db2.gz	LMUKBPFKDIAQEY-ZDUSSCGKSA-N	-1	0	346.343	0.448	40	0		ECABRM
O=C([O-])CN1CC[C@]2(CCC1=O)Nc1ccccc1S(=O)(=O)N2	ZINC000072342456	436044616	/nfs/dbraw/zinc/04/46/16/436044616.db2.gz	HPURCOKBBXIEED-CQSZACIVSA-N	-1	0	339.373	0.184	40	0		ECABRM
COC(=O)[C@@H]1Cc2ncn(C)c2CN1C(=O)c1ccccc1C(=O)[O-]	ZINC000015676579	436082650	/nfs/dbraw/zinc/08/26/50/436082650.db2.gz	RMOWJTCIDSUTBY-ZDUSSCGKSA-N	-1	0	343.339	0.858	40	0	biogenic,in-vitro	ECABRM
O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCN(c2ncccn2)CC1	ZINC000016527418	436093406	/nfs/dbraw/zinc/09/34/06/436093406.db2.gz	WEDRVIAOCWQPKJ-RFQIPJPRSA-N	-1	0	330.388	0.872	40	0		ECABRM
CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]C[C@H]2CCCO2)s1	ZINC000223549662	436707470	/nfs/dbraw/zinc/70/74/70/436707470.db2.gz	BFXKTVBWCPOSFM-MRVPVSSYSA-N	-1	0	348.450	0.980	40	0		ECABRM
C[C@H](O)N(C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-])[C@H](C)O	ZINC000584577580	439601367	/nfs/dbraw/zinc/60/13/67/439601367.db2.gz	GYGJCIIFTXPZKR-GVXVVHGQSA-N	-1	0	326.349	0.345	40	0		ECABRM
COCCCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-]	ZINC000217593709	536592494	/nfs/dbraw/zinc/59/24/94/536592494.db2.gz	RJOVTJCYIXPRPB-UHFFFAOYSA-N	-1	0	346.405	0.494	40	0		ECABRM
COc1ccc(CNC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)cc1OC	ZINC000225790512	536888778	/nfs/dbraw/zinc/88/87/78/536888778.db2.gz	DHHWEPGTFPRICA-MXYBEHONSA-N	-1	0	333.340	0.974	40	0		ECABRM
COCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCOCC1	ZINC000217466672	545921038	/nfs/dbraw/zinc/92/10/38/545921038.db2.gz	PFEKOCWYIGQMJP-UHFFFAOYSA-N	-1	0	344.389	0.146	40	0		ECABRM
Cc1c(C(=O)[O-])sc2nc(C3CCN(S(C)(=O)=O)CC3)nn12	ZINC000224972113	564044148	/nfs/dbraw/zinc/04/41/48/564044148.db2.gz	HBDZISQAISQEKL-UHFFFAOYSA-N	-1	0	344.418	0.936	40	0		ECABRM
CCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@H]1N[C@H](C(=O)[O-])CS1	ZINC000004696699	210250137	/nfs/dbraw/zinc/25/01/37/210250137.db2.gz	WOUSKPNTVWAOGK-GVXVVHGQSA-N	-1	0	338.385	0.464	40	0		ECABRM
CCN1CCN([C@@H]2CC(=O)N(c3cccc(C(=O)[O-])c3)C2=O)CC1	ZINC000100856791	219109328	/nfs/dbraw/zinc/10/93/28/219109328.db2.gz	OHVHDVRNBBDPFN-CQSZACIVSA-N	-1	0	331.372	0.654	40	0		ECABRM
O=S1(=O)CC=C(SC(=S)[N-][C@@H]2CCS(=O)(=O)C2)C1	ZINC000005612915	257701836	/nfs/dbraw/zinc/70/18/36/257701836.db2.gz	IYTKGLVJHDDOEC-SSDOTTSWSA-N	-1	0	327.474	0.094	40	0		ECABRM
CC(=O)OC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1[N-]C(=O)C(F)(F)F	ZINC000004963413	278219892	/nfs/dbraw/zinc/21/98/92/278219892.db2.gz	ODWRKJYCGBWUKQ-BGZDPUMWSA-N	-1	0	327.255	0.473	40	0		ECABRM
CC(=O)OC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1[N-]C(=O)C(F)(F)F	ZINC000004963409	278220228	/nfs/dbraw/zinc/22/02/28/278220228.db2.gz	ODWRKJYCGBWUKQ-XAVMHZPKSA-N	-1	0	327.255	0.473	40	0		ECABRM
C[C@H](O)[C@H](NC(=O)c1cnc(OCc2ccccc2)nc1N)C(=O)[O-]	ZINC000001727441	435962579	/nfs/dbraw/zinc/96/25/79/435962579.db2.gz	VRPFDXBXSSKNSN-CABZTGNLSA-N	-1	0	346.343	0.202	40	0		ECABRM
NS(=O)(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)cc1	ZINC000017071203	436096639	/nfs/dbraw/zinc/09/66/39/436096639.db2.gz	CBYCODXXSIIBKR-QCNOEVLYSA-N	-1	0	340.357	0.151	40	0		ECABRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]CCCOC(C)C)s1	ZINC000225465740	436710500	/nfs/dbraw/zinc/71/05/00/436710500.db2.gz	ADBDEXAJZYDTKV-UHFFFAOYSA-N	-1	0	336.439	0.980	40	0		ECABRM
Cc1ccc(-n2nc(C(=O)[O-])c(N3CCN(CCO)CC3)n2)c(C)c1	ZINC000256048334	436855729	/nfs/dbraw/zinc/85/57/29/436855729.db2.gz	SGUCKGKTZBNKKZ-UHFFFAOYSA-N	-1	0	345.403	0.697	40	0		ECABRM
Cc1ccc(C(=O)N2CC[C@]3(C2)Cn2c(nnc([O-])c2=O)CO3)s1	ZINC000306127048	437165818	/nfs/dbraw/zinc/16/58/18/437165818.db2.gz	FMSGRGHTOYDJHA-HNNXBMFYSA-N	-1	0	348.384	0.117	40	0		ECABRM
CC(C)(C)OC(=O)N1CC2(C1)[C@@H](OCC(=O)[O-])CCS2(=O)=O	ZINC000306145322	437167454	/nfs/dbraw/zinc/16/74/54/437167454.db2.gz	BLUXIEKPKVSWFV-VIFPVBQESA-N	-1	0	335.378	0.264	40	0		ECABRM
CC(C)NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)[O-])c1	ZINC000167966918	527756741	/nfs/dbraw/zinc/75/67/41/527756741.db2.gz	MRDVQXROBJXZIZ-UHFFFAOYSA-N	-1	0	328.390	0.908	40	0		ECABRM
[NH3+][C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]	ZINC000001549362	209758538	/nfs/dbraw/zinc/75/85/38/209758538.db2.gz	CATMPQFFVNKDEY-YPMHNXCESA-N	-1	0	333.344	0.472	40	0	endogenous,world	ECABRM
COc1ccc2c(c1)O[C@]1(CCC(=O)N([C@@H](C)C(=O)[O-])CC1)NC2=O	ZINC000072327899	216152423	/nfs/dbraw/zinc/15/24/23/216152423.db2.gz	WKISVWABBUIGNJ-BTDLBPIBSA-N	-1	0	348.355	0.999	40	0		ECABRM
CC(=O)N1CCC[C@@H](c2nc(C)cc(CCC(=O)NCC(=O)[O-])n2)C1	ZINC000072366943	216173321	/nfs/dbraw/zinc/17/33/21/216173321.db2.gz	QGFBVLINKOFJTQ-CYBMUJFWSA-N	-1	0	348.403	0.644	40	0		ECABRM
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(c2ncccn2)CC1	ZINC000136306024	304155496	/nfs/dbraw/zinc/15/54/96/304155496.db2.gz	WBTSGPDQXNVLHA-RFQIPJPRSA-N	-1	0	328.372	0.648	40	0		ECABRM
COC(=O)c1[n-]nc([C@H]2OC[C@H]3OC(C)(C)O[C@H]32)c1C(=O)OC	ZINC000004973250	292035313	/nfs/dbraw/zinc/03/53/13/292035313.db2.gz	HVHHEWNJKVREBW-DIMCTHFVSA-N	-1	0	326.305	0.574	40	0		ECABRM
COC(=O)c1[n-]nc([C@H]2OC[C@@H]3OC(C)(C)O[C@@H]23)c1C(=O)OC	ZINC000004973251	292035351	/nfs/dbraw/zinc/03/53/51/292035351.db2.gz	HVHHEWNJKVREBW-MQOMDTIOSA-N	-1	0	326.305	0.574	40	0		ECABRM
CCNc1nc(NC(C)C)nc(SC[C@H](NC(C)=O)C(=O)[O-])n1	ZINC000005853888	285623617	/nfs/dbraw/zinc/62/36/17/285623617.db2.gz	JYBXBVCDDNBLJW-VIFPVBQESA-N	-1	0	342.425	0.805	40	0	in-vitro	ECABRM
O=c1[nH]cc(S(=O)(=O)[N-]c2nc3c(s2)CCCC3)c(=O)[nH]1	ZINC000032554007	420521070	/nfs/dbraw/zinc/52/10/70/420521070.db2.gz	OFSHGQRSBOUTOW-UHFFFAOYSA-N	-1	0	328.375	0.199	40	0		ECABRM
CC(=O)OC[C@@H]1O[C@@H](n2ncc(=S)[n-]c2=O)[C@H]2OC(C)(C)O[C@H]12	ZINC000005385569	278219135	/nfs/dbraw/zinc/21/91/35/278219135.db2.gz	XVXFZTSUHOUURY-CDEVMZEPSA-N	-1	0	343.361	0.281	40	0		ECABRM
CC1=CS(=O)(=O)C[C@@H]1SC(=S)[N-][C@H]1CCS(=O)(=O)C1	ZINC000003186763	435973944	/nfs/dbraw/zinc/97/39/44/435973944.db2.gz	YQMSOWISVXSOEP-IUCAKERBSA-N	-1	0	341.501	0.482	40	0		ECABRM
O=c1[n-]c(=C2SCCCS2)c(=O)[nH]c1=C1SCCCS1	ZINC000005631069	435991581	/nfs/dbraw/zinc/99/15/81/435991581.db2.gz	RQKQPRAPAOFPCZ-UHFFFAOYSA-N	-1	0	346.524	0.935	40	0		ECABRM
CC1(C)[C@@H]2SC(=S)[N-][C@@H]2S[C@@H]2C(=O)N(CC(=O)[O-])C(=O)[C@@H]21	ZINC000222181054	436702189	/nfs/dbraw/zinc/70/21/89/436702189.db2.gz	WEZNZTKGBBGDGM-ULAWRXDQSA-N	-1	0	346.455	0.514	40	0		ECABRM
COc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)[O-]	ZINC000256027774	436856048	/nfs/dbraw/zinc/85/60/48/436856048.db2.gz	AWYIAOVOLNHISV-WZUFQYTHSA-N	-1	0	333.325	0.171	40	0		ECABRM
Nc1nc2c(c(N)n1)C[C@]1(CCCN(C(=O)CCC(=O)[O-])CC1)O2	ZINC000257257070	436861289	/nfs/dbraw/zinc/86/12/89/436861289.db2.gz	KNYOCFYLENZJOC-OAHLLOKOSA-N	-1	0	335.364	0.192	40	0		ECABRM
C[C@]1(C(N)=O)CN(Cc2cnn(-c3ccccc3C(=O)[O-])c2)CCO1	ZINC000257327804	436872511	/nfs/dbraw/zinc/87/25/11/436872511.db2.gz	XCUFOXPYLYFGFA-QGZVFWFLSA-N	-1	0	344.371	0.647	40	0		ECABRM
CC1=CS[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000164052407	436931346	/nfs/dbraw/zinc/93/13/46/436931346.db2.gz	AQSJDGWMIZAUGD-KCQAQPDRSA-N	-1	0	348.380	0.822	40	0		ECABRM
N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12	ZINC000006119320	303450467	/nfs/dbraw/zinc/45/04/67/303450467.db2.gz	OBZPELDGSNYFTD-SVGQVSJJSA-N	-1	0	330.416	0.211	40	0		ECABRM
COC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1	ZINC000408595357	438582589	/nfs/dbraw/zinc/58/25/89/438582589.db2.gz	WJSLWYLYCPNXIO-IZZDOVSWSA-N	-1	0	334.284	0.216	40	0		ECABRM
COc1c(C)cc(C(=O)N2CCS(=O)(=O)C[C@@H]2C(=O)[O-])cc1C	ZINC000643433271	440158770	/nfs/dbraw/zinc/15/87/70/440158770.db2.gz	WFOCBBXMGRHPHJ-GFCCVEGCSA-N	-1	0	341.385	0.636	40	0		ECABRM
COc1ccc(S(=O)(=O)Nc2ncc(C(=O)[O-])c(=O)[nH]2)cc1	ZINC000217384484	536880431	/nfs/dbraw/zinc/88/04/31/536880431.db2.gz	LMDSRNRZSIVUQD-UHFFFAOYSA-N	-1	0	325.302	0.278	40	0		ECABRM
O=C([O-])[C@@H]1[C@@H](C(=O)N2CCN(Cc3ccco3)CC2)[C@H]2C=C[C@@H]1O2	ZINC000035898147	213051502	/nfs/dbraw/zinc/05/15/02/213051502.db2.gz	JTKIXVMGCOQQFB-QPSCCSFWSA-N	-1	0	332.356	0.578	40	0		ECABRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C[C@H]1CCS(=O)(=O)C1	ZINC000217422901	241248177	/nfs/dbraw/zinc/24/81/77/241248177.db2.gz	DDPQAPOPPHHCID-CHWSQXEVSA-N	-1	0	325.386	0.623	40	0		ECABRM
COc1ccc(CNC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)cc1OC	ZINC000225790536	242038109	/nfs/dbraw/zinc/03/81/09/242038109.db2.gz	DHHWEPGTFPRICA-NEBZKDRISA-N	-1	0	333.340	0.974	40	0		ECABRM
COc1ccc([C@@H]2CN(C(=O)c3ccc(=O)[nH]n3)C[C@H]2C(=O)[O-])cc1	ZINC000012181360	211310753	/nfs/dbraw/zinc/31/07/53/211310753.db2.gz	BGVYLXAKIIAUQI-QWHCGFSZSA-N	-1	0	343.339	0.719	40	0		ECABRM
Cc1ccc(S(=O)(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])cc1	ZINC000004891313	210312922	/nfs/dbraw/zinc/31/29/22/210312922.db2.gz	OQBCBFQDOWOJKF-LLVKDONJSA-N	-1	0	329.378	0.175	40	0		ECABRM
CC(=O)N1CCN(c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)CC1	ZINC000045957339	135604051	/nfs/dbraw/zinc/60/40/51/135604051.db2.gz	JHEOYFLHRKNEQN-CYBMUJFWSA-N	-1	0	331.372	0.793	40	0		ECABRM
CCn1c(=O)n(CC(=O)[O-])c(=O)c2c3c(cnc21)C(=O)CC(C)(C)C3	ZINC000022610630	288674098	/nfs/dbraw/zinc/67/40/98/288674098.db2.gz	SCEYVPULRBLCAW-UHFFFAOYSA-N	-1	0	345.355	0.818	40	0		ECABRM
O=C([O-])CNC(=O)CNC(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000005479790	435987907	/nfs/dbraw/zinc/98/79/07/435987907.db2.gz	YFTUCXZYLLUACY-UHFFFAOYSA-N	-1	0	326.177	0.313	40	0		ECABRM
CC(=O)N1CC2(C[C@@H]1C(=O)[O-])CCN(C(=O)c1cccn1C)CC2	ZINC000096268491	436529771	/nfs/dbraw/zinc/52/97/71/436529771.db2.gz	HGMXJCGBJCLQHW-CQSZACIVSA-N	-1	0	333.388	0.953	40	0		ECABRM
COc1ccc(-n2nc(C(=O)[O-])c(N3CCN(CCO)CC3)n2)cc1	ZINC000256047443	436856054	/nfs/dbraw/zinc/85/60/54/436856054.db2.gz	MMFOOVZAZXJNQJ-UHFFFAOYSA-N	-1	0	347.375	0.088	40	0		ECABRM
Cc1cc(=O)[nH]c([C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)CCO2)n1	ZINC000257286298	436861930	/nfs/dbraw/zinc/86/19/30/436861930.db2.gz	PLBSAYXUYZAVND-CYBMUJFWSA-N	-1	0	340.343	0.976	40	0		ECABRM
NC(=O)[C@@H]1CN(Cc2cnn(-c3ccccc3C(=O)[O-])c2)CCO1	ZINC000257326707	436871912	/nfs/dbraw/zinc/87/19/12/436871912.db2.gz	WYGGVFBDSFEBFQ-AWEZNQCLSA-N	-1	0	330.344	0.257	40	0		ECABRM
O=C([O-])CNc1nc(NCCc2ccccn2)cc(C(F)(F)F)n1	ZINC000329018953	437303008	/nfs/dbraw/zinc/30/30/08/437303008.db2.gz	NUFPJZYIYBEKRD-UHFFFAOYSA-N	-1	0	341.293	0.885	40	0		ECABRM
C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]12	ZINC000408734576	438583464	/nfs/dbraw/zinc/58/34/64/438583464.db2.gz	YKQZVNGEYJMFQA-SYWGBEHUSA-N	-1	0	329.308	0.580	40	0		ECABRM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)[O-]	ZINC000218147051	241301085	/nfs/dbraw/zinc/30/10/85/241301085.db2.gz	MNLYCNGTWQBUKF-YRGRVCCFSA-N	-1	0	328.342	0.379	40	0		ECABRM
O=C([O-])[C@@H]1CC(c2cccs2)=NN1/C=c1\sc2ncnn2c1=O	ZINC000256027860	244066033	/nfs/dbraw/zinc/06/60/33/244066033.db2.gz	GZEPWPJHEIUIDS-AMAGOZFHSA-N	-1	0	347.381	0.233	40	0		ECABRM
Cc1nc[nH]c1CN1C[C@@H](O)[C@H](Oc2ccc(CC(=O)[O-])cc2)C1	ZINC000257262529	244350634	/nfs/dbraw/zinc/35/06/34/244350634.db2.gz	LLTOAMYSKYZPBL-HZPDHXFCSA-N	-1	0	331.372	0.969	40	0		ECABRM
CC(C)c1noc([C@@H]2Cc3[nH]cnc3CN2C(=O)COCC(=O)[O-])n1	ZINC000015676009	436083567	/nfs/dbraw/zinc/08/35/67/436083567.db2.gz	ZPBFCHJSHMPGIY-NSHDSACASA-N	-1	0	349.347	0.643	40	0	biogenic,in-vitro	ECABRM
COCCC[NH2+][C@H](CC(=O)Nc1ccc(O)c(C(=O)[O-])c1)C(=O)[O-]	ZINC000096305828	436530913	/nfs/dbraw/zinc/53/09/13/436530913.db2.gz	MFTADIKWRYMCCB-LLVKDONJSA-N	-1	0	340.332	0.498	40	0		ECABRM
O=C([O-])CN(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1	ZINC000314525681	437175825	/nfs/dbraw/zinc/17/58/25/437175825.db2.gz	YYYDXBKJUIIKMF-LBPRGKRZSA-N	-1	0	328.346	0.669	40	0		ECABRM
O=C([O-])CNc1nc(NCc2ccccn2)cc(-c2ccccn2)n1	ZINC000329070298	437312416	/nfs/dbraw/zinc/31/24/16/437312416.db2.gz	ZFYKCGCIWHHUHF-UHFFFAOYSA-N	-1	0	336.355	0.886	40	0		ECABRM
COC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCO	ZINC000217459997	536554702	/nfs/dbraw/zinc/55/47/02/536554702.db2.gz	OSRWUIQSULBUFA-SECBINFHSA-N	-1	0	332.378	0.102	40	0		ECABRM
COCCCNS(=O)(=O)c1ccc(NCCO)c(C(=O)[O-])c1	ZINC000217600884	536590199	/nfs/dbraw/zinc/59/01/99/536590199.db2.gz	UDEADZMHOGKWAP-UHFFFAOYSA-N	-1	0	332.378	0.104	40	0		ECABRM
CC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)[O-]	ZINC000248002050	243502017	/nfs/dbraw/zinc/50/20/17/243502017.db2.gz	OHBWIDBPBGFRRP-GMOBBJLQSA-N	-1	0	329.422	0.692	40	0		ECABRM
Cn1cnc(C(=O)N2C[C@@H](O)[C@H](Oc3ccc(C(=O)[O-])cc3)C2)c1	ZINC000257221917	244187771	/nfs/dbraw/zinc/18/77/71/244187771.db2.gz	DRCXFURNEKFABI-ZIAGYGMSSA-N	-1	0	331.328	0.383	40	0		ECABRM
Cn1nnnc1SCc1cc(=O)n2nc(C(F)(F)F)[n-]c2n1	ZINC000009935958	211134577	/nfs/dbraw/zinc/13/45/77/211134577.db2.gz	ZLZMPFHFORHVAF-UHFFFAOYSA-N	-1	0	332.271	0.252	40	0		ECABRM
CCOC(=O)COc1ccccc1/C=C1/NC(=O)N(CC(=O)[O-])C1=O	ZINC000408591339	254764378	/nfs/dbraw/zinc/76/43/78/254764378.db2.gz	JSKYLUMVLFKUGY-YRNVUSSQSA-N	-1	0	348.311	0.606	40	0		ECABRM
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)c1cnc2ccccc2n1)C(=O)[O-]	ZINC000001703497	280315338	/nfs/dbraw/zinc/31/53/38/280315338.db2.gz	QYRGRNBTQLNQON-HZMBPMFUSA-N	-1	0	344.371	0.974	40	0		ECABRM
CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	ZINC000100299346	290317804	/nfs/dbraw/zinc/31/78/04/290317804.db2.gz	OTGJPAOGHQFBMI-JTQLQIEISA-N	-1	0	337.382	0.967	40	0		ECABRM
O=C([O-])CN1CC[C@@]2(CCC1=O)Nc1ccccc1S(=O)(=O)N2	ZINC000072342455	436046499	/nfs/dbraw/zinc/04/64/99/436046499.db2.gz	HPURCOKBBXIEED-AWEZNQCLSA-N	-1	0	339.373	0.184	40	0		ECABRM
Cc1ccc(-n2c(=O)[nH]c(C(=O)[O-])c(CN3CCOCC3)c2=O)cc1	ZINC000222659315	436703681	/nfs/dbraw/zinc/70/36/81/436703681.db2.gz	TXDMGYXZRXGUDY-UHFFFAOYSA-N	-1	0	345.355	0.365	40	0		ECABRM
COC[C@]1(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O	ZINC000242543495	436758642	/nfs/dbraw/zinc/75/86/42/436758642.db2.gz	KCHFIVGJXBFSFS-SCRDCRAPSA-N	-1	0	328.342	0.643	40	0		ECABRM
CC1=CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000164052187	436931869	/nfs/dbraw/zinc/93/18/69/436931869.db2.gz	AQSJDGWMIZAUGD-VNHYZAJKSA-N	-1	0	348.380	0.822	40	0		ECABRM
Cn1c2ccc(/C=C3/SC(=O)N(CC(=O)[O-])C3=O)cc2n(C)c1=O	ZINC000409125744	438583268	/nfs/dbraw/zinc/58/32/68/438583268.db2.gz	FCKOOPFILIFWQQ-IZZDOVSWSA-N	-1	0	347.352	0.998	40	0		ECABRM
C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]12	ZINC000408734575	438583301	/nfs/dbraw/zinc/58/33/01/438583301.db2.gz	YKQZVNGEYJMFQA-LZDSYCOUSA-N	-1	0	329.308	0.580	40	0		ECABRM
O=C([O-])CN(Cc1cccc(Cl)c1)[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575421358	438748198	/nfs/dbraw/zinc/74/81/98/438748198.db2.gz	PFIAYYAWPFLCQA-VXGBXAGGSA-N	-1	0	333.793	0.385	40	0		ECABRM
CN(C)CC[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1	ZINC000225174506	564045256	/nfs/dbraw/zinc/04/52/56/564045256.db2.gz	XQPGFRGAECDJRW-UHFFFAOYSA-N	-1	0	335.455	0.363	40	0		ECABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(c1ccccc1)c1ccccc1	ZINC000004991703	304096867	/nfs/dbraw/zinc/09/68/67/304096867.db2.gz	YLYUYXNENGZTTE-NCOADZHNSA-N	-1	0	332.352	0.347	40	0		ECABRM
O=C([O-])COc1ccc(Cl)cc1/C=c1\sc2ncnn2c1=O	ZINC000256027903	244065762	/nfs/dbraw/zinc/06/57/62/244065762.db2.gz	JBZYKSHUXCGMTH-WMZJFQQLSA-N	-1	0	337.744	0.816	40	0		ECABRM
CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1Sc1nc(N)n[nH]1	ZINC000100998503	204000936	/nfs/dbraw/zinc/00/09/36/204000936.db2.gz	YQPXRCYUHGQMQP-VIFPVBQESA-N	-1	0	331.361	0.344	40	0		ECABRM
O=C(Cn1nnc2ccccc2c1=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1	ZINC000102674179	204045268	/nfs/dbraw/zinc/04/52/68/204045268.db2.gz	LFCCWPSPKRFAMP-TXEJJXNPSA-N	-1	0	344.371	0.799	40	0		ECABRM
NS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])cc1	ZINC000005454666	435989540	/nfs/dbraw/zinc/98/95/40/435989540.db2.gz	CBYCODXXSIIBKR-KXNHARMFSA-N	-1	0	340.357	0.151	40	0		ECABRM
O=C([O-])CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn21	ZINC000009835581	436038477	/nfs/dbraw/zinc/03/84/77/436038477.db2.gz	LFHPOVWYDCBZIR-UHFFFAOYSA-N	-1	0	333.348	0.485	40	0		ECABRM
CCOC(=O)c1cnn(-c2nc(C)cc(C)n2)c1[N-]S(C)(=O)=O	ZINC000010382212	436040571	/nfs/dbraw/zinc/04/05/71/436040571.db2.gz	FKVPMJCTHQNOOK-UHFFFAOYSA-N	-1	0	339.377	0.827	40	0		ECABRM
Cc1ccccc1-c1cc([N-]S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)n[nH]1	ZINC000223284286	436704886	/nfs/dbraw/zinc/70/48/86/436704886.db2.gz	MEEKIDSTEHNCDN-UHFFFAOYSA-N	-1	0	347.356	0.563	40	0		ECABRM
Cc1ccccc1-n1nc(C(=O)[O-])c(N2CCN(CCO)CC2)n1	ZINC000256048832	436855229	/nfs/dbraw/zinc/85/52/29/436855229.db2.gz	WLYPQFVZUDBSGV-UHFFFAOYSA-N	-1	0	331.376	0.388	40	0		ECABRM
O=C([O-])c1nn(-c2ccc(F)cc2)nc1N1CCN(CCO)CC1	ZINC000256047112	436855901	/nfs/dbraw/zinc/85/59/01/436855901.db2.gz	KKKSBCNGNZLTID-UHFFFAOYSA-N	-1	0	335.339	0.219	40	0		ECABRM
CC(=O)c1ccc(NC(=O)C[C@H]2SC[C@@H](C(=O)[O-])NC2=O)cc1	ZINC000020635049	202051048	/nfs/dbraw/zinc/05/10/48/202051048.db2.gz	XRDOKFPAIUPGDI-NWDGAFQWSA-N	-1	0	336.369	0.903	40	0		ECABRM
O=C([O-])[C@@](c1ccccc1)([C@H]1CCS(=O)(=O)C1)N1CCOCC1	ZINC000072210152	436037609	/nfs/dbraw/zinc/03/76/09/436037609.db2.gz	MHJAJKBYHLOMFA-GOEBONIOSA-N	-1	0	339.413	0.733	40	0		ECABRM
COCCC[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1	ZINC000225547836	436711427	/nfs/dbraw/zinc/71/14/27/436711427.db2.gz	UGPKLHGWGPCJOS-UHFFFAOYSA-N	-1	0	336.439	0.838	40	0		ECABRM
Cc1ccc(-n2nc(C(=O)[O-])c(N3CCN(CCO)CC3)n2)cc1	ZINC000256048810	436855244	/nfs/dbraw/zinc/85/52/44/436855244.db2.gz	WGRCWUCKXDODOL-UHFFFAOYSA-N	-1	0	331.376	0.388	40	0		ECABRM
O=C([O-])CN(Cc1ccccc1Cl)[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575421814	438748816	/nfs/dbraw/zinc/74/88/16/438748816.db2.gz	RTCJHNIABMBGKP-VXGBXAGGSA-N	-1	0	333.793	0.385	40	0		ECABRM
COC[C@@H](C)Nc1ccc(S(=O)(=O)NCCO)cc1C(=O)[O-]	ZINC000217591959	536554712	/nfs/dbraw/zinc/55/47/12/536554712.db2.gz	KSKISUBNNGLABU-SECBINFHSA-N	-1	0	332.378	0.102	40	0		ECABRM
NS(=O)(=O)c1ncc(C(=O)N2CCN(Cc3ccccc3)CC2)[n-]1	ZINC000029484645	202187540	/nfs/dbraw/zinc/18/75/40/202187540.db2.gz	DZUAOQNAZRADTH-UHFFFAOYSA-N	-1	0	349.416	0.015	40	0		ECABRM
COC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCO	ZINC000217463799	241250026	/nfs/dbraw/zinc/25/00/26/241250026.db2.gz	QIGPBSJYBFXYBC-JTQLQIEISA-N	-1	0	346.405	0.492	40	0		ECABRM
O=C([O-])c1ccc(NCCO)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	ZINC000217498386	241253507	/nfs/dbraw/zinc/25/35/07/241253507.db2.gz	FDDMKMVHDGNRPA-NSHDSACASA-N	-1	0	344.389	0.246	40	0		ECABRM
CCn1cc(C(=O)N2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)cn1	ZINC000257223805	244195018	/nfs/dbraw/zinc/19/50/18/244195018.db2.gz	DYYIQMQOZLEGIF-HUUCEWRRSA-N	-1	0	345.355	0.866	40	0		ECABRM
CC(=O)N1CCC(c2cnc(CCC(=O)NCC(=O)[O-])cn2)CC1	ZINC000072366945	203207721	/nfs/dbraw/zinc/20/77/21/203207721.db2.gz	VGHQMXFDDRVTQX-UHFFFAOYSA-N	-1	0	334.376	0.336	40	0		ECABRM
CC(=O)N1CC2(CCN(C(=O)CCC(=O)[O-])CC2)C[C@@H](O)C1(C)C	ZINC000257294114	277981311	/nfs/dbraw/zinc/98/13/11/277981311.db2.gz	QSNGMONRIFHBKR-CYBMUJFWSA-N	-1	0	340.420	0.852	40	0		ECABRM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]CC(=O)[O-])C(=O)[O-]	ZINC000002391107	279188674	/nfs/dbraw/zinc/18/86/74/279188674.db2.gz	JETREHBNPJNSMA-KBPBESRZSA-N	-1	0	336.388	0.887	40	0		ECABRM
CC(C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCOCC1	ZINC000036720863	279623645	/nfs/dbraw/zinc/62/36/45/279623645.db2.gz	OWRVZERKNSZKFD-UHFFFAOYSA-N	-1	0	328.390	0.908	40	0		ECABRM
O=C([O-])[C@@]12CN(c3ncccn3)C[C@@H]1CN(C(=O)NC1CC1)CCC2	ZINC000096185237	436519107	/nfs/dbraw/zinc/51/91/07/436519107.db2.gz	DJAJNNPPYMPJNI-SJCJKPOMSA-N	-1	0	345.403	0.952	40	0		ECABRM
CC(=O)N1C[C@H]2CN(C(=O)c3ccccc3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096184948	436519626	/nfs/dbraw/zinc/51/96/26/436519626.db2.gz	PGZTZFJRANBJDF-JKSUJKDBSA-N	-1	0	345.399	0.376	40	0		ECABRM
O=C([O-])CCCC(=O)N1C[C@H](O)[C@H](Cc2cccn3nccc23)C1	ZINC000257292214	436863558	/nfs/dbraw/zinc/86/35/58/436863558.db2.gz	QKMSXAYVQWSASR-HIFRSBDPSA-N	-1	0	331.372	0.951	40	0		ECABRM
CN1CCN(Cc2cn(-c3ccccc3C(=O)[O-])cn2)C[C@H]1C(N)=O	ZINC000257319468	436870044	/nfs/dbraw/zinc/87/00/44/436870044.db2.gz	VSRNBFPOVJSRQF-HNNXBMFYSA-N	-1	0	343.387	0.172	40	0		ECABRM
[NH3+][C@@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]	ZINC000004544882	574412340	/nfs/dbraw/zinc/41/23/40/574412340.db2.gz	CATMPQFFVNKDEY-WCQYABFASA-N	-1	0	333.344	0.472	40	0	endogenous,in-vitro	ECABRM
COCCNS(=O)(=O)c1ccc(N[C@H](C)COC)c(C(=O)[O-])c1	ZINC000217599500	241263175	/nfs/dbraw/zinc/26/31/75/241263175.db2.gz	ZZHHJRBILLENHX-SNVBAGLBSA-N	-1	0	346.405	0.756	40	0		ECABRM
O=C([O-])c1ccc(NCCO)c(S(=O)(=O)NCc2ccco2)c1	ZINC000217493585	241252200	/nfs/dbraw/zinc/25/22/00/241252200.db2.gz	KOPACVKZYMVZFC-UHFFFAOYSA-N	-1	0	340.357	0.861	40	0		ECABRM
COc1ccc(CCn2c(=O)[nH]cc(CC(=O)[O-])c2=O)cc1OC	ZINC000020156420	212107768	/nfs/dbraw/zinc/10/77/68/212107768.db2.gz	GSSMUCSPUBDHPG-UHFFFAOYSA-N	-1	0	334.328	0.424	40	0		ECABRM
O=C([O-])Cc1ccc(O[C@@H]2CN(C(=O)c3c[nH]cn3)C[C@H]2O)cc1	ZINC000257240285	244242086	/nfs/dbraw/zinc/24/20/86/244242086.db2.gz	HSWNIMKCTQFIEQ-ZIAGYGMSSA-N	-1	0	331.328	0.301	40	0		ECABRM
Cn1cncc1CN1C[C@@H](O)[C@H](Oc2ccc(CC(=O)[O-])cc2)C1	ZINC000257267837	244368142	/nfs/dbraw/zinc/36/81/42/244368142.db2.gz	MIYIHMFZDBBMRM-HZPDHXFCSA-N	-1	0	331.372	0.671	40	0		ECABRM
CCOCCOC(=O)[C@@H](C)OC(=O)/C(=C\C(=O)[O-])CCOCC	ZINC000005837839	435994465	/nfs/dbraw/zinc/99/44/65/435994465.db2.gz	LJKKHRBFLJLAOG-JPQYHBGPSA-N	-1	0	332.349	0.935	40	0		ECABRM
CCOC(=O)c1nn2c([n-]1)nc(CSc1ncccn1)cc2=O	ZINC000010157032	436038207	/nfs/dbraw/zinc/03/82/07/436038207.db2.gz	PIUCIRJMZVONJI-UHFFFAOYSA-N	-1	0	332.345	0.677	40	0		ECABRM
O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCN(c2ncccn2)CC1	ZINC000016527419	436093368	/nfs/dbraw/zinc/09/33/68/436093368.db2.gz	WEDRVIAOCWQPKJ-CRWXNKLISA-N	-1	0	330.388	0.872	40	0		ECABRM
Cc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)CN3CCOCC3)cc2n1	ZINC000100138895	436545776	/nfs/dbraw/zinc/54/57/76/436545776.db2.gz	ZTECZIYDFIBSCM-CQSZACIVSA-N	-1	0	345.403	0.739	40	0		ECABRM
CN(C)C(=O)N1CCN(C)[C@@H](c2nnc3ccc(C(=O)[O-])cn32)C1	ZINC000104791395	436563957	/nfs/dbraw/zinc/56/39/57/436563957.db2.gz	GQZYHRCBPQIDDQ-LLVKDONJSA-N	-1	0	332.364	0.398	40	0		ECABRM
O=C([O-])CCc1cnc(NS(=O)(=O)c2ccc(F)cc2)[nH]c1=O	ZINC000223448023	436706123	/nfs/dbraw/zinc/70/61/23/436706123.db2.gz	AXSMXDRSODGJPH-UHFFFAOYSA-N	-1	0	341.320	0.727	40	0		ECABRM
COc1cc(OC)cc(S(=O)(=O)N2CCOC[C@@H]2C(=O)[O-])c1	ZINC000274995048	436905836	/nfs/dbraw/zinc/90/58/36/436905836.db2.gz	FOAUFFIVUWFGJB-GFCCVEGCSA-N	-1	0	331.346	0.178	40	0		ECABRM
C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCc2ccccc2[C@H]1C(=O)[O-]	ZINC000663255172	440046823	/nfs/dbraw/zinc/04/68/23/440046823.db2.gz	JEUBGZAKRMXXLQ-GWCFXTLKSA-N	-1	0	340.401	0.477	40	0		ECABRM
CCOc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)[O-]	ZINC000256027924	535662221	/nfs/dbraw/zinc/66/22/21/535662221.db2.gz	JXXMGVOVWONZTB-SDQBBNPISA-N	-1	0	347.352	0.561	40	0		ECABRM
O=C([O-])c1ccc(N2CCCC2)c(S(=O)(=O)NCCCO)c1	ZINC000217462803	241251407	/nfs/dbraw/zinc/25/14/07/241251407.db2.gz	IEGXXSCUNQBNAR-UHFFFAOYSA-N	-1	0	328.390	0.646	40	0		ECABRM
Cc1ccc(S(=O)(=O)[N-]C(=O)n2cnc3c2ncnc3N)cc1	ZINC000005614192	201657343	/nfs/dbraw/zinc/65/73/43/201657343.db2.gz	KLIUXUVQOSSZJZ-UHFFFAOYSA-N	-1	0	332.345	0.664	40	0		ECABRM
O=C([O-])CCCC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1	ZINC000257243228	244250570	/nfs/dbraw/zinc/25/05/70/244250570.db2.gz	IFZAQPBDBAXULI-WCQYABFASA-N	-1	0	332.360	0.346	40	0		ECABRM
Cn1cc(CN2C[C@@H](O)[C@H](Oc3ccc(CC(=O)[O-])cc3)C2)cn1	ZINC000257248475	244262432	/nfs/dbraw/zinc/26/24/32/244262432.db2.gz	JDVCDSOGPXJTFM-HZPDHXFCSA-N	-1	0	331.372	0.671	40	0		ECABRM
O=C([O-])c1cccc(O[C@@H]2CN(C(=O)Cc3cccnc3)C[C@H]2O)c1	ZINC000257265183	244359178	/nfs/dbraw/zinc/35/91/78/244359178.db2.gz	LXQMYNCIVMVGNO-HZPDHXFCSA-N	-1	0	342.351	0.973	40	0		ECABRM
Nc1cccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](O)c2ccccc2)c1	ZINC000005589879	435991373	/nfs/dbraw/zinc/99/13/73/435991373.db2.gz	GCFUZDZUUFRMSG-ZIAGYGMSSA-N	-1	0	336.369	0.734	40	0		ECABRM
COC(=O)CN1C(=O)C(=Cc2ccc([O-])c([N+](=O)[O-])c2)NC1=S	ZINC000008091988	436020745	/nfs/dbraw/zinc/02/07/45/436020745.db2.gz	CDSITWWMGQRKQE-YWEYNIOJSA-N	-1	0	337.313	0.531	40	0		ECABRM
O=C([O-])c1cc(S(=O)(=O)NC2CC2)ccc1N1CCOCC1	ZINC000022241514	436115508	/nfs/dbraw/zinc/11/55/08/436115508.db2.gz	XIPHICKIXGLERG-UHFFFAOYSA-N	-1	0	326.374	0.662	40	0		ECABRM
CS(=O)(=O)N(Cc1ccccc1)Cc1nc(C(=O)[O-])cc(=O)[nH]1	ZINC000049470163	436469280	/nfs/dbraw/zinc/46/92/80/436469280.db2.gz	WRCRYNJZHKDPCA-UHFFFAOYSA-N	-1	0	337.357	0.430	40	0		ECABRM
CC(=O)N1C[C@@H]2CN(Cc3cccc(C)n3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096100050	436512575	/nfs/dbraw/zinc/51/25/75/436512575.db2.gz	VQDXKQZKGJFVAY-RDJZCZTQSA-N	-1	0	346.431	0.439	40	0		ECABRM
CCN1CN(S(=O)(=O)c2ccc(OC)c(CC(=O)[O-])c2)CC1=O	ZINC000358382677	438213700	/nfs/dbraw/zinc/21/37/00/438213700.db2.gz	KZDBUBCPLSUBOM-UHFFFAOYSA-N	-1	0	342.373	0.133	40	0		ECABRM
COCCCNS(=O)(=O)c1ccc(NCCCO)c(C(=O)[O-])c1	ZINC000217600956	536589604	/nfs/dbraw/zinc/58/96/04/536589604.db2.gz	RIJONHZOYBHCGW-UHFFFAOYSA-N	-1	0	346.405	0.494	40	0		ECABRM
COc1ccc(S(=O)(=O)Nc2ncc(CC(=O)[O-])c(=O)[nH]2)cc1	ZINC000217390004	536880102	/nfs/dbraw/zinc/88/01/02/536880102.db2.gz	JPUCQJNTKFGCFR-UHFFFAOYSA-N	-1	0	339.329	0.206	40	0		ECABRM
Cc1ccc(C(C)C)c(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c1	ZINC000005733633	201661296	/nfs/dbraw/zinc/66/12/96/201661296.db2.gz	ADQJSAVCKZSGMK-WZYWGQKZSA-N	-1	0	326.345	0.389	40	0		ECABRM
CC(=O)OC[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1[N-]C(=O)C(F)(F)F	ZINC000004963411	277093494	/nfs/dbraw/zinc/09/34/94/277093494.db2.gz	ODWRKJYCGBWUKQ-MAUMQABQSA-N	-1	0	327.255	0.473	40	0		ECABRM
CCS(=O)(=O)CCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000001726550	435960571	/nfs/dbraw/zinc/96/05/71/435960571.db2.gz	GBSFJHPWRTYICH-UHFFFAOYSA-N	-1	0	334.419	0.418	40	0		ECABRM
O=C([O-])C1CCN([C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1	ZINC000018063724	436103518	/nfs/dbraw/zinc/10/35/18/436103518.db2.gz	XWKMYBWXHYHDBO-LBPRGKRZSA-N	-1	0	346.339	0.844	40	0		ECABRM
O=C([O-])c1c2c(cnc1N1CCOCC1)CN(C(=O)NC1CC1)CC2	ZINC000096189223	436520882	/nfs/dbraw/zinc/52/08/82/436520882.db2.gz	SFRKATZLMQWUQK-UHFFFAOYSA-N	-1	0	346.387	0.847	40	0		ECABRM
COCC(=O)N1CCc2cc(C(=O)[O-])c(-c3ccnn3C)nc2CC1	ZINC000096189593	436520982	/nfs/dbraw/zinc/52/09/82/436520982.db2.gz	DFAXFYXODCAIDD-UHFFFAOYSA-N	-1	0	344.371	0.754	40	0		ECABRM
Cc1cc(=O)[nH]c(CN(c2ccc(C(=O)[O-])cc2)S(C)(=O)=O)n1	ZINC000222557117	436703715	/nfs/dbraw/zinc/70/37/15/436703715.db2.gz	ZYQHUOXQNLYNNB-UHFFFAOYSA-N	-1	0	337.357	0.743	40	0		ECABRM
O=C([O-])CCC(=O)N1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1ccccc1	ZINC000067897438	436727396	/nfs/dbraw/zinc/72/73/96/436727396.db2.gz	NNWPHPLRCVWXMV-KGLIPLIRSA-N	-1	0	332.356	0.490	40	0	biogenic,in-vitro	ECABRM
Cc1cccc(-n2nc(C(=O)[O-])c(N3CCN(CCO)CC3)n2)c1C	ZINC000256046493	436855950	/nfs/dbraw/zinc/85/59/50/436855950.db2.gz	GEDKJRKVZDEHRN-UHFFFAOYSA-N	-1	0	345.403	0.697	40	0		ECABRM
Cc1ccc(C)c(-n2nc(C(=O)[O-])c(N3CCN(CCO)CC3)n2)c1	ZINC000256046286	436855967	/nfs/dbraw/zinc/85/59/67/436855967.db2.gz	DZGRUIOOPSZPCN-UHFFFAOYSA-N	-1	0	345.403	0.697	40	0		ECABRM
Cn1ccc(C(=O)N2C[C@@H](O)[C@H](Oc3ccc(CC(=O)[O-])cc3)C2)n1	ZINC000257307890	436868760	/nfs/dbraw/zinc/86/87/60/436868760.db2.gz	TUNOQIMFXMUSOB-HUUCEWRRSA-N	-1	0	345.355	0.312	40	0		ECABRM
COC(=O)COc1ccccc1/C=C1/NC(=O)N(CC(=O)[O-])C1=O	ZINC000408588016	438582381	/nfs/dbraw/zinc/58/23/81/438582381.db2.gz	AZISHVYCBMWCDF-UXBLZVDNSA-N	-1	0	334.284	0.216	40	0		ECABRM
COC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCO	ZINC000217463722	536554545	/nfs/dbraw/zinc/55/45/45/536554545.db2.gz	QIGPBSJYBFXYBC-SNVBAGLBSA-N	-1	0	346.405	0.492	40	0		ECABRM
COCCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-]	ZINC000217593592	241261366	/nfs/dbraw/zinc/26/13/66/241261366.db2.gz	OFCVNYKTUVONJO-UHFFFAOYSA-N	-1	0	332.378	0.104	40	0		ECABRM
[NH3+][C@H](CS[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000100855630	203999189	/nfs/dbraw/zinc/99/91/89/203999189.db2.gz	ZTRVDRYGCAZFNH-ZJUUUORDSA-N	-1	0	338.341	0.162	40	0		ECABRM
O=C([O-])[C@H]1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@H]2C=C[C@@H]1O2	ZINC000225649511	304209370	/nfs/dbraw/zinc/20/93/70/304209370.db2.gz	ILHMZKQAVNFOKX-FXUDXRNXSA-N	-1	0	328.368	0.989	40	0		ECABRM
C[C@@H]1CCCCN1S(=O)(=O)CCn1cccc(C(=O)[O-])c1=O	ZINC000225792153	257684630	/nfs/dbraw/zinc/68/46/30/257684630.db2.gz	YBJTWVJSZCMTSK-LLVKDONJSA-N	-1	0	328.390	0.751	40	0		ECABRM
C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O	ZINC000006295687	435997583	/nfs/dbraw/zinc/99/75/83/435997583.db2.gz	JUDWHJHWRGDBRN-XYOKQWHBSA-N	-1	0	329.312	0.199	40	0		ECABRM
O=C([O-])c1[nH]c(=O)n(Cc2ccccc2)c(=O)c1CN1CCOCC1	ZINC000222655205	436703290	/nfs/dbraw/zinc/70/32/90/436703290.db2.gz	YIUIADPHZDQYFC-UHFFFAOYSA-N	-1	0	345.355	0.115	40	0		ECABRM
O=C([O-])c1[nH]c(=O)n(-c2ccccc2)c(=O)c1CN1CCOCC1	ZINC000222657618	436703556	/nfs/dbraw/zinc/70/35/56/436703556.db2.gz	GNGFXBYNQNKZPS-UHFFFAOYSA-N	-1	0	331.328	0.056	40	0		ECABRM
Cc1nc(CCN2C(=O)c3ccccc3C2=O)[nH]c(=O)c1CC(=O)[O-]	ZINC000223178809	436704724	/nfs/dbraw/zinc/70/47/24/436704724.db2.gz	NXKIUEAAHPMSSQ-UHFFFAOYSA-N	-1	0	341.323	0.544	40	0		ECABRM
O=C([O-])CCCC(=O)N1C[C@@H](O)[C@@H](Cc2ccc3nccn3c2)C1	ZINC000257279222	436862183	/nfs/dbraw/zinc/86/21/83/436862183.db2.gz	OFOXDZBCTDKESI-UONOGXRCSA-N	-1	0	331.372	0.951	40	0		ECABRM
Nc1ccc2c(c1)S(=O)(=O)c1cc(N)c(S(=O)(=O)[O-])cc1-2	ZINC000001743143	303498677	/nfs/dbraw/zinc/49/86/77/303498677.db2.gz	YZGFQPKRCOIAJB-UHFFFAOYSA-N	-1	0	326.355	0.911	40	0		ECABRM
Cc1c(NC(=O)c2ccc3c(c2)C(=O)NC3=O)c(C(=O)[O-])nn1C	ZINC000575410812	438748491	/nfs/dbraw/zinc/74/84/91/438748491.db2.gz	JYCYLXFBUPZBNE-UHFFFAOYSA-N	-1	0	328.284	0.563	40	0		ECABRM
C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCc2ccccc2[C@@H]1C(=O)[O-]	ZINC000663255178	440048216	/nfs/dbraw/zinc/04/82/16/440048216.db2.gz	JEUBGZAKRMXXLQ-ZWNOBZJWSA-N	-1	0	340.401	0.477	40	0		ECABRM
COCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCOC	ZINC000217465337	536895180	/nfs/dbraw/zinc/89/51/80/536895180.db2.gz	CTBQCNRATMRJKR-UHFFFAOYSA-N	-1	0	332.378	0.368	40	0		ECABRM
COc1ccc(CCNC(=O)Cn2ccc(C(=O)[O-])n2)cc1OC	ZINC000020320329	202037993	/nfs/dbraw/zinc/03/79/93/202037993.db2.gz	IAXNPIVJTKMGNK-UHFFFAOYSA-N	-1	0	333.344	0.957	40	0		ECABRM
CC(=O)c1ccc(NC(=O)C[C@H]2SC[C@H](C(=O)[O-])NC2=O)cc1	ZINC000020635054	202051109	/nfs/dbraw/zinc/05/11/09/202051109.db2.gz	XRDOKFPAIUPGDI-VXGBXAGGSA-N	-1	0	336.369	0.903	40	0		ECABRM
COCCNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)[O-]	ZINC000217664857	241268511	/nfs/dbraw/zinc/26/85/11/241268511.db2.gz	SJSHXBJLDZCMNT-JTQLQIEISA-N	-1	0	346.405	0.756	40	0		ECABRM
CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)[O-]	ZINC000218147135	241301519	/nfs/dbraw/zinc/30/15/19/241301519.db2.gz	MNLYCNGTWQBUKF-MBNYWOFBSA-N	-1	0	328.342	0.379	40	0		ECABRM
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)[O-]	ZINC000218147199	241301763	/nfs/dbraw/zinc/30/17/63/241301763.db2.gz	MNLYCNGTWQBUKF-OUCADQQQSA-N	-1	0	328.342	0.379	40	0		ECABRM
O=C([O-])CCC(=O)NC[C@]1(O)CCN(c2ccnc3ccncc32)C1	ZINC000257224242	244195472	/nfs/dbraw/zinc/19/54/72/244195472.db2.gz	FAXWJUQTHCCHRV-QGZVFWFLSA-N	-1	0	344.371	0.552	40	0		ECABRM
O=C([O-])Cc1c[nH]c(=O)n(-c2cccc(Br)c2)c1=O	ZINC000020156432	212107566	/nfs/dbraw/zinc/10/75/66/212107566.db2.gz	ODQTVOAOJDULMA-UHFFFAOYSA-N	-1	0	325.118	0.915	40	0		ECABRM
O=C([O-])[C@@H]1[C@H]2C[C@@H]3[C@H](OC(=O)[C@H]13)[C@@H]2NS(=O)(=O)c1ccccc1	ZINC000004974667	304162430	/nfs/dbraw/zinc/16/24/30/304162430.db2.gz	KOXHPRZVDSHFKG-PDWLFKFUSA-N	-1	0	337.353	0.226	40	0		ECABRM
O=C([O-])c1cnc(C(=O)N[C@H]2CCCN(CC(F)(F)F)C2=O)cn1	ZINC000263390220	304276492	/nfs/dbraw/zinc/27/64/92/304276492.db2.gz	DMDWKYUXHSXJOQ-ZETCQYMHSA-N	-1	0	346.265	0.458	40	0		ECABRM
CC1(C)[C@H]2CC[C@]1(C)[C@H](O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)C2	ZINC000039945214	257854250	/nfs/dbraw/zinc/85/42/50/257854250.db2.gz	NTOYHCBJHFKMNC-UZYZBYBYSA-N	-1	0	330.377	0.110	40	0		ECABRM
O=C([O-])[C@@H]1[C@H]2C[C@@H]3[C@H](OC(=O)[C@H]13)[C@H]2NS(=O)(=O)c1ccccc1	ZINC000004974668	435984026	/nfs/dbraw/zinc/98/40/26/435984026.db2.gz	KOXHPRZVDSHFKG-XARVFOJUSA-N	-1	0	337.353	0.226	40	0		ECABRM
COc1cccc(-n2nc(C(=O)[O-])c(N3CCN(CCO)CC3)n2)c1	ZINC000256046157	436855339	/nfs/dbraw/zinc/85/53/39/436855339.db2.gz	DEBKAWCEIUUYQC-UHFFFAOYSA-N	-1	0	347.375	0.088	40	0		ECABRM
Cc1cc(C(=O)N2C[C@@H](O)[C@H](Oc3ccc(CC(=O)[O-])cc3)C2)no1	ZINC000257286355	436861825	/nfs/dbraw/zinc/86/18/25/436861825.db2.gz	PLGPPFONQUCOPG-HUUCEWRRSA-N	-1	0	346.339	0.874	40	0		ECABRM
O=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1cccc(F)c1[O-]	ZINC000257294004	436863147	/nfs/dbraw/zinc/86/31/47/436863147.db2.gz	QSALDEMNSZQFLK-IIAWOOMASA-N	-1	0	338.379	0.875	40	0		ECABRM
O=C([O-])CN(Cc1cccc(Cl)c1)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575421355	438748619	/nfs/dbraw/zinc/74/86/19/438748619.db2.gz	PFIAYYAWPFLCQA-NWDGAFQWSA-N	-1	0	333.793	0.385	40	0		ECABRM
COCCNc1ccc(S(=O)(=O)NCCOC)cc1C(=O)[O-]	ZINC000217597356	241263883	/nfs/dbraw/zinc/26/38/83/241263883.db2.gz	JCPPDAOQVCSLEZ-UHFFFAOYSA-N	-1	0	332.378	0.368	40	0		ECABRM
O=C([O-])[C@](c1ccccc1)([C@@H]1CCS(=O)(=O)C1)N1CCOCC1	ZINC000072210151	436036909	/nfs/dbraw/zinc/03/69/09/436036909.db2.gz	MHJAJKBYHLOMFA-ZBFHGGJFSA-N	-1	0	339.413	0.733	40	0		ECABRM
C[C@@H](O)[C@@H]1NO[C@@](O)([N-]c2ncc(C(F)(F)F)cc2Cl)[C@H]1O	ZINC000064220223	436647975	/nfs/dbraw/zinc/64/79/75/436647975.db2.gz	AZWPSASKWMGFGN-NUZVFBNFSA-N	-1	0	343.689	0.457	40	0		ECABRM
C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCc2ccccc2[C@@H]1C(=O)[O-]	ZINC000663255174	440048158	/nfs/dbraw/zinc/04/81/58/440048158.db2.gz	JEUBGZAKRMXXLQ-GXFFZTMASA-N	-1	0	340.401	0.477	40	0		ECABRM
COC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO	ZINC000217530942	536553154	/nfs/dbraw/zinc/55/31/54/536553154.db2.gz	BTZJBDSIBIWNAX-SNVBAGLBSA-N	-1	0	346.405	0.492	40	0		ECABRM
CCOCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCO	ZINC000217459409	535552110	/nfs/dbraw/zinc/55/21/10/535552110.db2.gz	GIQQYMLAZSQUCN-UHFFFAOYSA-N	-1	0	346.405	0.494	40	0		ECABRM
CN(Cc1ncc(C(=O)[O-])c(=O)[nH]1)S(=O)(=O)c1ccc(F)cc1	ZINC000049468535	214010368	/nfs/dbraw/zinc/01/03/68/214010368.db2.gz	QLYMOSHZCNYSOA-UHFFFAOYSA-N	-1	0	341.320	0.428	40	0		ECABRM
Cn1c2ccc(S(=O)(=O)[N-]c3noc(C4CC4)n3)cc2n(C)c1=O	ZINC000183402545	235052026	/nfs/dbraw/zinc/05/20/26/235052026.db2.gz	VWOOPPGQKREZMQ-UHFFFAOYSA-N	-1	0	349.372	0.938	40	0		ECABRM
CN(c1ccc(Cc2ncc(C(=O)[O-])c(=O)[nH]2)cc1)S(C)(=O)=O	ZINC000226106092	242089667	/nfs/dbraw/zinc/08/96/67/242089667.db2.gz	DBYOJOIBCNOPTO-UHFFFAOYSA-N	-1	0	337.357	0.455	40	0		ECABRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(c2ncccn2)CC1	ZINC000222435931	304209850	/nfs/dbraw/zinc/20/98/50/304209850.db2.gz	WBTSGPDQXNVLHA-CRWXNKLISA-N	-1	0	328.372	0.648	40	0		ECABRM
Cc1c(NCn2[n-]c(=O)ccc2=O)c(=O)n(-c2ccccc2)n1C	ZINC000012372099	211358098	/nfs/dbraw/zinc/35/80/98/211358098.db2.gz	IDMDAZGVHIXCSW-UHFFFAOYSA-N	-1	0	327.344	0.816	40	0		ECABRM
Nc1cccc(S(=O)(=O)N[C@H](C(=O)[O-])[C@H](O)c2ccccc2)c1	ZINC000005589874	210496563	/nfs/dbraw/zinc/49/65/63/210496563.db2.gz	GCFUZDZUUFRMSG-UONOGXRCSA-N	-1	0	336.369	0.734	40	0		ECABRM
O=C([O-])[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	ZINC000001576175	435958945	/nfs/dbraw/zinc/95/89/45/435958945.db2.gz	PMGNCMOZLHZLBM-STQMWFEESA-N	-1	0	336.344	0.349	40	0		ECABRM
CCOC(=O)Cc1cc(=O)c2c([n-]n(-c3nc(C)cc(C)n3)c2=O)[nH]1	ZINC000005452465	435989643	/nfs/dbraw/zinc/98/96/43/435989643.db2.gz	SJFWRKWXWMRIAX-UHFFFAOYSA-N	-1	0	343.343	0.520	40	0		ECABRM
C[N@@H+]1C[C@@H]2CN(C(=O)Cc3ccc(F)cc3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107200961	436608294	/nfs/dbraw/zinc/60/82/94/436608294.db2.gz	ZEXUHORALXQADA-GDBMZVCRSA-N	-1	0	349.406	0.527	40	0		ECABRM
CN1CCN(c2ncccn2)C[C@H]1c1nnc2ccc(C(=O)[O-])cn21	ZINC000306126439	437166258	/nfs/dbraw/zinc/16/62/58/437166258.db2.gz	DWAZUGOHPGEFJI-LBPRGKRZSA-N	-1	0	339.359	0.711	40	0		ECABRM
CC/C=C(\C)[C@@H](O)[C@H](C)C(=O)NCC(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[O-]	ZINC000035456979	213030520	/nfs/dbraw/zinc/03/05/20/213030520.db2.gz	JNKVBUQSDAHKDQ-RVUOZEFXSA-N	-1	0	343.420	0.743	40	0	biogenic,in-vitro	ECABRM
O=C([O-])[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)oc2c1	ZINC000096517436	304106365	/nfs/dbraw/zinc/10/63/65/304106365.db2.gz	CKGRPXFUISYHOJ-JTQLQIEISA-N	-1	0	326.330	0.749	40	0		ECABRM
COCCNc1ccc(S(=O)(=O)N[C@H](C)COC)cc1C(=O)[O-]	ZINC000217664944	241268306	/nfs/dbraw/zinc/26/83/06/241268306.db2.gz	SJSHXBJLDZCMNT-SNVBAGLBSA-N	-1	0	346.405	0.756	40	0		ECABRM
COC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCO	ZINC000217460083	241250437	/nfs/dbraw/zinc/25/04/37/241250437.db2.gz	OSRWUIQSULBUFA-VIFPVBQESA-N	-1	0	332.378	0.102	40	0		ECABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000021516873	212227674	/nfs/dbraw/zinc/22/76/74/212227674.db2.gz	FMTPZQPDGAQADR-JTQLQIEISA-N	-1	0	333.387	0.159	40	0		ECABRM
CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)c1cnc2ccccc2n1)C(=O)[O-]	ZINC000001703495	280312546	/nfs/dbraw/zinc/31/25/46/280312546.db2.gz	QYRGRNBTQLNQON-YGRLFVJLSA-N	-1	0	344.371	0.974	40	0		ECABRM
C[C@@H](O)[C@@H](NC(=O)c1cnc(OCc2ccccc2)nc1N)C(=O)[O-]	ZINC000001727444	435960761	/nfs/dbraw/zinc/96/07/61/435960761.db2.gz	VRPFDXBXSSKNSN-BXKDBHETSA-N	-1	0	346.343	0.202	40	0		ECABRM
CN(CCc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1	ZINC000001722089	435962646	/nfs/dbraw/zinc/96/26/46/435962646.db2.gz	HQBJWSJYAFOSLW-UHFFFAOYSA-N	-1	0	339.359	0.961	40	0		ECABRM
CC1=CS(=O)(=O)C[C@@H]1SC(=S)[N-][C@@H]1CCS(=O)(=O)C1	ZINC000003186767	435973263	/nfs/dbraw/zinc/97/32/63/435973263.db2.gz	YQMSOWISVXSOEP-BDAKNGLRSA-N	-1	0	341.501	0.482	40	0		ECABRM
CCOC(=O)C=C([O-])c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000085396759	436387059	/nfs/dbraw/zinc/38/70/59/436387059.db2.gz	XCPCFPMXMBJYOW-UHFFFAOYSA-N	-1	0	341.385	0.843	40	0		ECABRM
C[C@H]1CCCN(S(=O)(=O)CCn2cccc(C(=O)[O-])c2=O)C1	ZINC000225792225	436713620	/nfs/dbraw/zinc/71/36/20/436713620.db2.gz	BLICBEVYVOKQCF-NSHDSACASA-N	-1	0	328.390	0.608	40	0		ECABRM
CC(=O)N1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C[C@H](C(=O)[O-])C1	ZINC000247946863	436797829	/nfs/dbraw/zinc/79/78/29/436797829.db2.gz	PGZTZFJRANBJDF-HOTGVXAUSA-N	-1	0	345.399	0.376	40	0		ECABRM
Cc1cccc(OC[C@@]2(O)COCCN(C(=O)CCC(=O)[O-])C2)c1	ZINC000585269221	439635113	/nfs/dbraw/zinc/63/51/13/439635113.db2.gz	MASAGUDWDHSTEU-KRWDZBQOSA-N	-1	0	337.372	0.829	40	0		ECABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@@]1(C)CCS(=O)(=O)C1	ZINC000315627400	320706257	/nfs/dbraw/zinc/70/62/57/320706257.db2.gz	XFZZCSGPCVIKLF-ZDUSSCGKSA-N	-1	0	347.414	0.549	40	0		ECABRM
CC1=CS[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000204308034	564120955	/nfs/dbraw/zinc/12/09/55/564120955.db2.gz	AQSJDGWMIZAUGD-GZBFAFLISA-N	-1	0	348.380	0.822	40	0		ECABRM
CN1CCN(Cc2cnn(-c3ccccc3C(=O)[O-])c2)C[C@@H]1C(N)=O	ZINC000257333528	290047599	/nfs/dbraw/zinc/04/75/99/290047599.db2.gz	YBXRWKZDRNRVTA-OAHLLOKOSA-N	-1	0	343.387	0.172	40	0		ECABRM
O=C([O-])CCC(=O)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1	ZINC000005415814	435988459	/nfs/dbraw/zinc/98/84/59/435988459.db2.gz	VRYYLYLGLKOHST-CYBMUJFWSA-N	-1	0	345.355	0.526	40	0	biogenic,in-vitro	ECABRM
COC(=O)Cc1cc(=O)c2c([n-]n(-c3ccc(OC)cc3)c2=O)[nH]1	ZINC000017067436	436098518	/nfs/dbraw/zinc/09/85/18/436098518.db2.gz	OGRPFHLFUATFRI-UHFFFAOYSA-N	-1	0	329.312	0.731	40	0		ECABRM
COCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1	ZINC000225522443	436711496	/nfs/dbraw/zinc/71/14/96/436711496.db2.gz	CQWPSIDEATYRPA-UHFFFAOYSA-N	-1	0	342.402	0.715	40	0		ECABRM
O=C([O-])CCCC(=O)N1C[C@H](O)[C@H](Cc2cn3cccc3cn2)C1	ZINC000257300597	436865421	/nfs/dbraw/zinc/86/54/21/436865421.db2.gz	RUZBRUJXZKRQAG-DOMZBBRYSA-N	-1	0	331.372	0.951	40	0		ECABRM
O=C([O-])CN(Cc1ccccc1Cl)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575421812	438748862	/nfs/dbraw/zinc/74/88/62/438748862.db2.gz	RTCJHNIABMBGKP-NWDGAFQWSA-N	-1	0	333.793	0.385	40	0		ECABRM
CCOC(=O)[C@H](NC(=O)c1ccccc1)[C@H]1N[C@H](C(=O)[O-])CS1	ZINC000004696697	210250216	/nfs/dbraw/zinc/25/02/16/210250216.db2.gz	WOUSKPNTVWAOGK-LOWVWBTDSA-N	-1	0	338.385	0.464	40	0		ECABRM
COCCNC(=O)c1nc2c(nnn2Cc2ccc(C)cc2)c(=O)[n-]1	ZINC000035315549	213020583	/nfs/dbraw/zinc/02/05/83/213020583.db2.gz	KRBIULSTSHKHJY-UHFFFAOYSA-N	-1	0	342.359	0.660	40	0		ECABRM
CC(=O)N1CCC[C@H](c2nc(C)cc(CCC(=O)NCC(=O)[O-])n2)C1	ZINC000072366944	216173830	/nfs/dbraw/zinc/17/38/30/216173830.db2.gz	QGFBVLINKOFJTQ-ZDUSSCGKSA-N	-1	0	348.403	0.644	40	0		ECABRM
O=C([O-])[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)oc2c1	ZINC000096517435	304180603	/nfs/dbraw/zinc/18/06/03/304180603.db2.gz	CKGRPXFUISYHOJ-SNVBAGLBSA-N	-1	0	326.330	0.749	40	0		ECABRM
O=C([O-])c1ccc(N2CCCCC2)c(S(=O)(=O)NCCO)c1	ZINC000217459215	304246882	/nfs/dbraw/zinc/24/68/82/304246882.db2.gz	PHPRBQQNYZKLOU-UHFFFAOYSA-N	-1	0	328.390	0.646	40	0		ECABRM
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1	ZINC000005791471	435995182	/nfs/dbraw/zinc/99/51/82/435995182.db2.gz	ZAIPMKNFIOOWCQ-RWSFTLGLSA-N	-1	0	347.396	0.445	40	0	in-vitro	ECABRM
NS(=O)(=O)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)[O-])cc1	ZINC000071792713	436011215	/nfs/dbraw/zinc/01/12/15/436011215.db2.gz	NZJMUKFUQIZYJB-GAQJKIJGSA-N	-1	0	336.369	0.795	40	0		ECABRM
O=C([O-])CCCC(=O)N1C[C@@H](O)[C@@H](Cc2cn3cccc3cn2)C1	ZINC000257300598	436866081	/nfs/dbraw/zinc/86/60/81/436866081.db2.gz	RUZBRUJXZKRQAG-SWLSCSKDSA-N	-1	0	331.372	0.951	40	0		ECABRM
O=C([O-])CNc1nc(NCc2cccnc2)cc(-c2cccnc2)n1	ZINC000329036034	437306968	/nfs/dbraw/zinc/30/69/68/437306968.db2.gz	RHNWZHXNCFPQRZ-UHFFFAOYSA-N	-1	0	336.355	0.886	40	0		ECABRM
O=C([O-])CN(Cc1cccc(Cl)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575421354	438748520	/nfs/dbraw/zinc/74/85/20/438748520.db2.gz	PFIAYYAWPFLCQA-NEPJUHHUSA-N	-1	0	333.793	0.385	40	0		ECABRM
CO[C@@H]1CN(C(=O)Cc2nnn[n-]2)C[C@]12C[C@H](c1ccccc1)CO2	ZINC000585287753	439640542	/nfs/dbraw/zinc/64/05/42/439640542.db2.gz	DWQKAKDSGIPPHO-JJRVBVJISA-N	-1	0	343.387	0.542	40	0		ECABRM
CC(C)(C)c1[nH]cnc1C=c1[n-]c(=O)c(=Cc2ccccc2)[nH]c1=O	ZINC000103048487	219250634	/nfs/dbraw/zinc/25/06/34/219250634.db2.gz	UNRCMCRRFYFGFX-RRFADNKVSA-N	-1	0	336.395	0.741	40	0		ECABRM
C[C@]1(C(=O)N2CCOCC2)CN(Cc2ccccc2C(=O)[O-])CCO1	ZINC000257271132	244376954	/nfs/dbraw/zinc/37/69/54/244376954.db2.gz	MWZUQSMOMDDNCK-GOSISDBHSA-N	-1	0	348.399	0.835	40	0		ECABRM
COC(=O)[C@H]1CN(CC(=O)[O-])CCN1C(=O)OCc1ccccc1	ZINC000079420090	217223879	/nfs/dbraw/zinc/22/38/79/217223879.db2.gz	LCTQKKANIFBNHV-CYBMUJFWSA-N	-1	0	336.344	0.567	40	0		ECABRM
NS(=O)(=O)c1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])cc1	ZINC000005454668	210468227	/nfs/dbraw/zinc/46/82/27/210468227.db2.gz	CBYCODXXSIIBKR-RHYQMDGZSA-N	-1	0	340.357	0.151	40	0		ECABRM
Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])cc1	ZINC000004891312	210313196	/nfs/dbraw/zinc/31/31/96/210313196.db2.gz	OQBCBFQDOWOJKF-NSHDSACASA-N	-1	0	329.378	0.175	40	0		ECABRM
CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]C[C@@H]2CCCO2)s1	ZINC000223549598	436706400	/nfs/dbraw/zinc/70/64/00/436706400.db2.gz	BFXKTVBWCPOSFM-QMMMGPOBSA-N	-1	0	348.450	0.980	40	0		ECABRM
Cc1ccc(C(=O)N2CC[C@@]3(C2)Cn2c(nnc([O-])c2=O)CO3)s1	ZINC000306127049	437164139	/nfs/dbraw/zinc/16/41/39/437164139.db2.gz	FMSGRGHTOYDJHA-OAHLLOKOSA-N	-1	0	348.384	0.117	40	0		ECABRM
COC[C@H](C)NS(=O)(=O)c1ccc(NCCO)c(C(=O)[O-])c1	ZINC000217664570	241267891	/nfs/dbraw/zinc/26/78/91/241267891.db2.gz	WTWAKXCUJMXYAQ-VIFPVBQESA-N	-1	0	332.378	0.102	40	0		ECABRM
O=C(CN1CCOCC1)N1CCC(c2cc(=O)n3[n-]ccc3n2)CC1	ZINC000257238664	244236048	/nfs/dbraw/zinc/23/60/48/244236048.db2.gz	HLZGFQSMAWJRSX-UHFFFAOYSA-N	-1	0	345.403	0.473	40	0		ECABRM
CC(=O)NCc1cnc(C)nc1[C@H]1CCCN1C(=O)CCC(=O)[O-]	ZINC000257263697	244354910	/nfs/dbraw/zinc/35/49/10/244354910.db2.gz	LRBODWXBRVJGEI-CYBMUJFWSA-N	-1	0	334.376	0.949	40	0		ECABRM
Cc1ccc(C(C)C)c(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)c1	ZINC000005733628	435991547	/nfs/dbraw/zinc/99/15/47/435991547.db2.gz	ADQJSAVCKZSGMK-JTTNIQEDSA-N	-1	0	326.345	0.389	40	0		ECABRM
Cc1nc(N2CCC[C@H](NC(=O)C[NH+]3CCCC3)C2)[nH]c(=O)c1C	ZINC000012743215	436052906	/nfs/dbraw/zinc/05/29/06/436052906.db2.gz	ALFSPRCELYPNGJ-AWEZNQCLSA-N	-1	0	333.436	0.568	40	0		ECABRM
Cc1c(S(=O)(=O)[N-]c2ccc3c(c2)N(C)C(=O)CO3)cnn1C	ZINC000019554007	436107358	/nfs/dbraw/zinc/10/73/58/436107358.db2.gz	INKFFVYXPKBVPP-UHFFFAOYSA-N	-1	0	336.373	0.885	40	0		ECABRM
Cc1cc(=O)[nH]c([C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)CCO2)n1	ZINC000257286299	436862461	/nfs/dbraw/zinc/86/24/61/436862461.db2.gz	PLBSAYXUYZAVND-ZDUSSCGKSA-N	-1	0	340.343	0.976	40	0		ECABRM
COCCCNc1ccc(S(=O)(=O)NCCOC)cc1C(=O)[O-]	ZINC000217597463	536592884	/nfs/dbraw/zinc/59/28/84/536592884.db2.gz	KNWDYSPTQRCKMG-UHFFFAOYSA-N	-1	0	346.405	0.758	40	0		ECABRM
CCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1N[C@H](C(=O)[O-])CS1	ZINC000004696696	210250208	/nfs/dbraw/zinc/25/02/08/210250208.db2.gz	WOUSKPNTVWAOGK-GMXVVIOVSA-N	-1	0	338.385	0.464	40	0		ECABRM
O=C([O-])c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1NCCO	ZINC000217631617	241264679	/nfs/dbraw/zinc/26/46/79/241264679.db2.gz	JKINNFKNHITTBH-JTQLQIEISA-N	-1	0	344.389	0.246	40	0		ECABRM
CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)C[C@@H]2OCC(=O)[O-]	ZINC000306145983	257926437	/nfs/dbraw/zinc/92/64/37/257926437.db2.gz	XXWXKVYMAAJSKY-VIFPVBQESA-N	-1	0	335.378	0.122	40	0		ECABRM
CCn1cc(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])c(C(=O)NC)n1	ZINC000006490162	258052007	/nfs/dbraw/zinc/05/20/07/258052007.db2.gz	HBDRAHSJWLLUNH-QCZKYFFMSA-N	-1	0	334.376	0.948	40	0		ECABRM
CC1(C)S[C@@H]([C@H]2NC(=O)[C@@H](c3ccccc3)NC2=O)N[C@@H]1C(=O)[O-]	ZINC000005521078	281434159	/nfs/dbraw/zinc/43/41/59/281434159.db2.gz	SYAJCNSGBADDGZ-DEKYYXRVSA-N	-1	0	349.412	0.237	40	0		ECABRM
Cc1cccc(C)c1Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)[O-]	ZINC000096306687	436530004	/nfs/dbraw/zinc/53/00/04/436530004.db2.gz	UYTZLTSDQYVCQA-UHFFFAOYSA-N	-1	0	343.343	0.868	40	0		ECABRM
Cn1cc(C(=O)N2C[C@@H](O)[C@H](Oc3ccc(C(=O)[O-])cc3)C2)cn1	ZINC000257285016	436861400	/nfs/dbraw/zinc/86/14/00/436861400.db2.gz	PFGPJHQHOLHSTQ-ZIAGYGMSSA-N	-1	0	331.328	0.383	40	0		ECABRM
Cc1cc2c(cc1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1)OCO2	ZINC000564295464	322368157	/nfs/dbraw/zinc/36/81/57/322368157.db2.gz	AYVRLDXMZPRAMN-NSHDSACASA-N	-1	0	329.330	0.198	40	0		ECABRM
COC(=O)C(=O)C(C(=O)OC)=C([O-])C(=O)Nc1c(C)cccc1C	ZINC000102962514	219244139	/nfs/dbraw/zinc/24/41/39/219244139.db2.gz	UTWUDAUHLXBRDJ-SNVBAGLBSA-N	-1	0	335.312	0.342	40	0		ECABRM
O=C([O-])[C@H]1O[C@@H](Oc2c[nH]c3ccc(Cl)cc23)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000071405010	215768989	/nfs/dbraw/zinc/76/89/89/215768989.db2.gz	ZQTVFMFJNBPAKZ-BYNIDDHOSA-N	-1	0	343.719	0.092	40	0		ECABRM
COc1ccc2c(c1)O[C@@]1(CCC(=O)N([C@@H](C)C(=O)[O-])CC1)NC2=O	ZINC000072327901	216152310	/nfs/dbraw/zinc/15/23/10/216152310.db2.gz	WKISVWABBUIGNJ-DYZYQPBXSA-N	-1	0	348.355	0.999	40	0		ECABRM
COC[C@H](C)NS(=O)(=O)c1ccc(NCCCO)c(C(=O)[O-])c1	ZINC000217664757	241268735	/nfs/dbraw/zinc/26/87/35/241268735.db2.gz	FYLXTGSQGHVTIQ-JTQLQIEISA-N	-1	0	346.405	0.492	40	0		ECABRM
O=C([O-])Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21	ZINC000006948500	210748445	/nfs/dbraw/zinc/74/84/45/210748445.db2.gz	DOLKKRZKYHDQQX-UHFFFAOYSA-N	-1	0	326.330	0.464	40	0		ECABRM
O=C([O-])CNc1nc(NC[C@H]2CCCO2)cc(-c2ccccn2)n1	ZINC000329043800	257903184	/nfs/dbraw/zinc/90/31/84/257903184.db2.gz	SUZHSSCXOCJMLU-LLVKDONJSA-N	-1	0	329.360	0.470	40	0		ECABRM
CCOCCC[N-]S(=O)(=O)c1nnc(NC(=O)C(C)C)s1	ZINC000225644037	436712113	/nfs/dbraw/zinc/71/21/13/436712113.db2.gz	NFJGMOZPBJSOTG-UHFFFAOYSA-N	-1	0	336.439	0.838	40	0		ECABRM
CNC(=O)[C@@H]1CN(Cc2cnn(-c3ccccc3C(=O)[O-])c2)CCO1	ZINC000257249495	436859873	/nfs/dbraw/zinc/85/98/73/436859873.db2.gz	JIQAPUAQODCHDG-HNNXBMFYSA-N	-1	0	344.371	0.517	40	0		ECABRM
O=C([O-])CCC(=O)N1CCO[C@@](CO)(Cc2ccccc2F)C1	ZINC000585275435	439637534	/nfs/dbraw/zinc/63/75/34/439637534.db2.gz	DVEFAYWKBGPSIP-INIZCTEOSA-N	-1	0	325.336	0.823	40	0		ECABRM
CC[C@H](NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)C(=O)[O-]	ZINC000104530343	219392923	/nfs/dbraw/zinc/39/29/23/219392923.db2.gz	OHBWIDBPBGFRRP-WYFGTUCQSA-N	-1	0	329.422	0.692	40	0		ECABRM
COc1ccc2c(c1)O[C@]1(CCC(=O)N([C@H](C)C(=O)[O-])CC1)NC2=O	ZINC000072327900	216152928	/nfs/dbraw/zinc/15/29/28/216152928.db2.gz	WKISVWABBUIGNJ-QGHHPUGFSA-N	-1	0	348.355	0.999	40	0		ECABRM
O=C([O-])[C@H]1CC(c2ccccc2)=NN1/C=c1\sc2ncnn2c1=O	ZINC000256028172	244067133	/nfs/dbraw/zinc/06/71/33/244067133.db2.gz	XPIRBNUNANJHMB-HBZGRHIISA-N	-1	0	341.352	0.171	40	0		ECABRM
O=C([O-])[C@H]1[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]2C=C[C@@H]1O2	ZINC000139156979	223708695	/nfs/dbraw/zinc/70/86/95/223708695.db2.gz	YDKSSWKRFIRTCF-LTIDMASMSA-N	-1	0	342.395	0.985	40	0		ECABRM
COC(=O)c1[n-]nc([C@@H]2OC[C@H]3OC(C)(C)O[C@H]32)c1C(=O)OC	ZINC000004973252	210345364	/nfs/dbraw/zinc/34/53/64/210345364.db2.gz	HVHHEWNJKVREBW-PFZYVWIYSA-N	-1	0	326.305	0.574	40	0		ECABRM
COC[C@@]1(C(=O)[O-])[C@H](S(C)(=O)=O)[C@H]1c1ccc2c(c1)OCO2	ZINC000242543494	257684347	/nfs/dbraw/zinc/68/43/47/257684347.db2.gz	KCHFIVGJXBFSFS-BZPMIXESSA-N	-1	0	328.342	0.643	40	0		ECABRM
CC(=O)N1C[C@H]2CN(Cc3cccc(C)n3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107844158	436614591	/nfs/dbraw/zinc/61/45/91/436614591.db2.gz	VQDXKQZKGJFVAY-DOTOQJQBSA-N	-1	0	346.431	0.439	40	0		ECABRM
O=C([O-])CNc1nc(NCc2ccccn2)cc(-c2cccnc2)n1	ZINC000329004418	437300521	/nfs/dbraw/zinc/30/05/21/437300521.db2.gz	KSHONHREXZWRFB-UHFFFAOYSA-N	-1	0	336.355	0.886	40	0		ECABRM
COc1cc(OC)c(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(OC)c1	ZINC000408593400	438582906	/nfs/dbraw/zinc/58/29/06/438582906.db2.gz	PNCOCDJJMJXXJH-UXBLZVDNSA-N	-1	0	336.300	0.690	40	0		ECABRM
O=C([O-])c1ccc(=O)n(CCS(=O)(=O)NC2CCCCC2)c1	ZINC000257242236	244248666	/nfs/dbraw/zinc/24/86/66/244248666.db2.gz	IBPWPZCGNWSDOF-UHFFFAOYSA-N	-1	0	328.390	0.799	40	0		ECABRM
CN(C[C@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)CCC(=O)[O-]	ZINC000257314914	244502320	/nfs/dbraw/zinc/50/23/20/244502320.db2.gz	UZDHWWHNAHLEHP-MRXNPFEDSA-N	-1	0	339.367	0.875	40	0		ECABRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CCN(c2ncccn2)CC1	ZINC000006731279	304211279	/nfs/dbraw/zinc/21/12/79/304211279.db2.gz	WBTSGPDQXNVLHA-RQJABVFESA-N	-1	0	328.372	0.648	40	0		ECABRM
CC1=CS(=O)(=O)C[C@H]1SC(=S)[N-][C@@H]1CCS(=O)(=O)C1	ZINC000003186765	435972979	/nfs/dbraw/zinc/97/29/79/435972979.db2.gz	YQMSOWISVXSOEP-RKDXNWHRSA-N	-1	0	341.501	0.482	40	0		ECABRM
CC(C)(C)c1[nH]cnc1C=c1[n-]c(=O)c(=Cc2ccccc2)[nH]c1=O	ZINC000010257289	436037508	/nfs/dbraw/zinc/03/75/08/436037508.db2.gz	UNRCMCRRFYFGFX-BMJMZVRVSA-N	-1	0	336.395	0.741	40	0		ECABRM
C[C@H]1CCCCN1S(=O)(=O)CCn1cccc(C(=O)[O-])c1=O	ZINC000225792170	436713008	/nfs/dbraw/zinc/71/30/08/436713008.db2.gz	YBJTWVJSZCMTSK-NSHDSACASA-N	-1	0	328.390	0.751	40	0		ECABRM
Cc1cc2c(cc1S(=O)(=O)N1CCO[C@@H](C(=O)[O-])C1)OCO2	ZINC000564295463	322368055	/nfs/dbraw/zinc/36/80/55/322368055.db2.gz	AYVRLDXMZPRAMN-LLVKDONJSA-N	-1	0	329.330	0.198	40	0		ECABRM
O=C(CSc1n[n-]c2nc(=O)ccn21)Nc1ccc2c(c1)OCO2	ZINC000223811775	241696443	/nfs/dbraw/zinc/69/64/43/241696443.db2.gz	MMRYFWGPVDCOHW-UHFFFAOYSA-N	-1	0	345.340	0.877	40	0		ECABRM
O=C([O-])CNc1nc(NCc2ccccn2)cc(C(F)(F)F)n1	ZINC000329072464	257900654	/nfs/dbraw/zinc/90/06/54/257900654.db2.gz	ZYGITZDLKQMNRQ-UHFFFAOYSA-N	-1	0	327.266	0.843	40	0		ECABRM
CC(=O)OC[C@H]1O[C@@H](n2ncc(=S)[n-]c2=O)[C@H]2OC(C)(C)O[C@H]12	ZINC000005385567	277093451	/nfs/dbraw/zinc/09/34/51/277093451.db2.gz	XVXFZTSUHOUURY-CZULRBLNSA-N	-1	0	343.361	0.281	40	0		ECABRM
CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	ZINC000000020223	290316311	/nfs/dbraw/zinc/31/63/11/290316311.db2.gz	OTGJPAOGHQFBMI-SNVBAGLBSA-N	-1	0	337.382	0.967	40	0		ECABRM
O=C([O-])[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	ZINC000001576176	435958074	/nfs/dbraw/zinc/95/80/74/435958074.db2.gz	PMGNCMOZLHZLBM-QWHCGFSZSA-N	-1	0	336.344	0.349	40	0		ECABRM
Nc1cc(Cl)c(S(=O)(=O)NCCS(=O)(=O)[O-])cc1Cl	ZINC000002540029	435968747	/nfs/dbraw/zinc/96/87/47/435968747.db2.gz	OCKRQFFXSXLNBJ-UHFFFAOYSA-N	-1	0	349.217	0.742	40	0		ECABRM
O=C(c1cnc([N-]S(=O)(=O)c2ccccc2)nc1)N1CCOCC1	ZINC000004913923	435984412	/nfs/dbraw/zinc/98/44/12/435984412.db2.gz	FAPIKWXSYDQDMG-UHFFFAOYSA-N	-1	0	348.384	0.750	40	0		ECABRM
CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000005415544	435989009	/nfs/dbraw/zinc/98/90/09/435989009.db2.gz	AVKUERGKIZMTKX-ZHPDPMBESA-N	-1	0	349.412	0.318	40	0		ECABRM
Cc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1	ZINC000005579280	435991408	/nfs/dbraw/zinc/99/14/08/435991408.db2.gz	FNICBGZPBTURDA-UHFFFAOYSA-N	-1	0	334.404	0.295	40	0		ECABRM
Cc1nc(N2CCC[C@@H](NC(=O)C[NH+]3CCCC3)C2)[nH]c(=O)c1C	ZINC000012743200	436054285	/nfs/dbraw/zinc/05/42/85/436054285.db2.gz	ALFSPRCELYPNGJ-CQSZACIVSA-N	-1	0	333.436	0.568	40	0		ECABRM
CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000095865010	436499521	/nfs/dbraw/zinc/49/95/21/436499521.db2.gz	CLJGMBYGTHRUNF-LZSFDFQNSA-N	-1	0	332.393	0.356	40	0		ECABRM
Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c(C(=O)[O-])nn1C	ZINC000575410922	438748368	/nfs/dbraw/zinc/74/83/68/438748368.db2.gz	ROSSRIBTEGZORI-UHFFFAOYSA-N	-1	0	342.311	0.905	40	0		ECABRM
O=C([O-])CN(Cc1cccc(Cl)c1)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575421356	438748476	/nfs/dbraw/zinc/74/84/76/438748476.db2.gz	PFIAYYAWPFLCQA-RYUDHWBXSA-N	-1	0	333.793	0.385	40	0		ECABRM
C[C@@H](O)N(C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-])[C@H](C)O	ZINC000584577581	439601610	/nfs/dbraw/zinc/60/16/10/439601610.db2.gz	GYGJCIIFTXPZKR-LOWVWBTDSA-N	-1	0	326.349	0.345	40	0		ECABRM
Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)on1	ZINC000585271040	439636486	/nfs/dbraw/zinc/63/64/86/439636486.db2.gz	FUKHGPLROAXWSS-UHFFFAOYSA-N	-1	0	337.313	0.433	40	0		ECABRM
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CC[C@@H]2OC(C)(C)C[C@@H]2C1	ZINC000585284468	439640010	/nfs/dbraw/zinc/64/00/10/439640010.db2.gz	ITJFCRQQXPWMGU-AGIUHOORSA-N	-1	0	326.393	0.772	40	0		ECABRM
COCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@H](C)COC	ZINC000217531232	536895275	/nfs/dbraw/zinc/89/52/75/536895275.db2.gz	LDTQTZAXAMKNSE-SNVBAGLBSA-N	-1	0	346.405	0.756	40	0		ECABRM
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)[NH2+]CC(=O)[O-])C(=O)[O-]	ZINC000003874385	210082015	/nfs/dbraw/zinc/08/20/15/210082015.db2.gz	JETREHBNPJNSMA-KGLIPLIRSA-N	-1	0	336.388	0.887	40	0		ECABRM
CC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)NCC(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[O-]	ZINC000035456971	213030537	/nfs/dbraw/zinc/03/05/37/213030537.db2.gz	JNKVBUQSDAHKDQ-LTHWWJFOSA-N	-1	0	343.420	0.743	40	0	biogenic,in-vitro	ECABRM
CN(C[C@@]1(O)CCN(c2cccc3nccn32)C1)C(=O)CCC(=O)[O-]	ZINC000257265691	244361669	/nfs/dbraw/zinc/36/16/69/244361669.db2.gz	LZWQUOSZOBNSDU-KRWDZBQOSA-N	-1	0	346.387	0.599	40	0		ECABRM
CCS(=O)(=O)N1CCc2cc(C(=O)[O-])c(N(C)C)nc2CC1	ZINC000096067489	286668464	/nfs/dbraw/zinc/66/84/64/286668464.db2.gz	UJOCTDQORGGGTI-UHFFFAOYSA-N	-1	0	327.406	0.596	40	0		ECABRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3CC[S@](=O)C3)S[C@H]12	ZINC000005751655	435991795	/nfs/dbraw/zinc/99/17/95/435991795.db2.gz	FLSUCZWOEMTFAQ-PRBGKLEPSA-N	-1	0	349.455	0.406	40	0	investigational	ECABRM
O=C([O-])c1[nH]c(=O)n(-c2ccc(F)cc2)c(=O)c1CN1CCOCC1	ZINC000222663756	436702855	/nfs/dbraw/zinc/70/28/55/436702855.db2.gz	SESDUMYUNDXFRG-UHFFFAOYSA-N	-1	0	349.318	0.195	40	0		ECABRM
CCc1ccccc1-n1nc(C(=O)[O-])c(N2CCN(CCO)CC2)n1	ZINC000256049005	436855265	/nfs/dbraw/zinc/85/52/65/436855265.db2.gz	XPGUWGOUFIZQTQ-UHFFFAOYSA-N	-1	0	345.403	0.642	40	0		ECABRM
CN1CCN(Cc2cn(-c3ccccc3C(=O)[O-])cn2)C[C@@H]1C(N)=O	ZINC000257319469	436870242	/nfs/dbraw/zinc/87/02/42/436870242.db2.gz	VSRNBFPOVJSRQF-OAHLLOKOSA-N	-1	0	343.387	0.172	40	0		ECABRM
O=C([O-])CNc1nc(NCCc2ccncc2)cc(C(F)(F)F)n1	ZINC000329066869	437310673	/nfs/dbraw/zinc/31/06/73/437310673.db2.gz	YDQQNLOWGMIRIH-UHFFFAOYSA-N	-1	0	341.293	0.885	40	0		ECABRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]CCOc2ccccc2)s1	ZINC000225105157	564044894	/nfs/dbraw/zinc/04/48/94/564044894.db2.gz	DUDGACJLAUHAKL-UHFFFAOYSA-N	-1	0	342.402	0.854	40	0		ECABRM
O=C([O-])CNC(=O)[C@H]1CC[C@H](CN2NNc3ccccc3C2=O)CC1	ZINC000103463297	219303626	/nfs/dbraw/zinc/30/36/26/219303626.db2.gz	ZAIBRSPBLCQLEO-TXEJJXNPSA-N	-1	0	346.387	0.981	40	0		ECABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(c1ccccc1)c1ccccc1	ZINC000004991700	304096982	/nfs/dbraw/zinc/09/69/82/304096982.db2.gz	YLYUYXNENGZTTE-QAETUUGQSA-N	-1	0	332.352	0.347	40	0		ECABRM
COC[C@H](C)Nc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-]	ZINC000217595780	241263035	/nfs/dbraw/zinc/26/30/35/241263035.db2.gz	USIXDAIADUAJCW-JTQLQIEISA-N	-1	0	346.405	0.492	40	0		ECABRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]CCCn2ccnc2)s1	ZINC000225764576	242025194	/nfs/dbraw/zinc/02/51/94/242025194.db2.gz	YLIRBNKIXPOYIE-UHFFFAOYSA-N	-1	0	330.395	0.062	40	0		ECABRM
O=C([O-])c1cccc(CN2C[C@@H](O)[C@H](NC(=O)c3ccn[nH]3)C2)c1	ZINC000257273903	244387000	/nfs/dbraw/zinc/38/70/00/244387000.db2.gz	NIRNORSXYBEQNS-ZIAGYGMSSA-N	-1	0	330.344	0.083	40	0		ECABRM
O=C([O-])[C@@](c1ccccc1)([C@@H]1CCS(=O)(=O)C1)N1CCOCC1	ZINC000072210150	257690351	/nfs/dbraw/zinc/69/03/51/257690351.db2.gz	MHJAJKBYHLOMFA-GDBMZVCRSA-N	-1	0	339.413	0.733	40	0		ECABRM
CC(=O)OC[C@@H]1O[C@@H](n2ncc(=S)[n-]c2=O)[C@H]2OC(C)(C)O[C@@H]12	ZINC000005385570	278219143	/nfs/dbraw/zinc/21/91/43/278219143.db2.gz	XVXFZTSUHOUURY-DMLMCSCLSA-N	-1	0	343.361	0.281	40	0		ECABRM
Cn1c(CNc2ccc(C(=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000001627331	435962321	/nfs/dbraw/zinc/96/23/21/435962321.db2.gz	QHKRRRQQFXCQJR-UHFFFAOYSA-N	-1	0	343.343	0.281	40	0		ECABRM
O=C([O-])[C@@H]1[C@H](C(=O)N2CCN(c3ncccn3)CC2)[C@@H]2CC[C@H]1C2	ZINC000006698712	436002760	/nfs/dbraw/zinc/00/27/60/436002760.db2.gz	WEDRVIAOCWQPKJ-RQJABVFESA-N	-1	0	330.388	0.872	40	0		ECABRM
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000031501863	436230471	/nfs/dbraw/zinc/23/04/71/436230471.db2.gz	CLJGMBYGTHRUNF-MEYHYOEWSA-N	-1	0	332.393	0.356	40	0	in-man	ECABRM
CN(C)c1nc2c(cc1C(=O)[O-])CCN(S(=O)(=O)C1CC1)CC2	ZINC000096100533	436511955	/nfs/dbraw/zinc/51/19/55/436511955.db2.gz	ZWZCJBRYBAIEFV-UHFFFAOYSA-N	-1	0	339.417	0.739	40	0		ECABRM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1nc2c(s1)CCCC2	ZINC000223285591	436705351	/nfs/dbraw/zinc/70/53/51/436705351.db2.gz	CBROLZGCYQQLDS-UHFFFAOYSA-N	-1	0	342.402	0.508	40	0		ECABRM
O=C([O-])c1ccccc1CN1C[C@@H](O)[C@H](NC(=O)c2cnccn2)C1	ZINC000257288301	436864725	/nfs/dbraw/zinc/86/47/25/436864725.db2.gz	PTRCCZSQJJSDKN-HUUCEWRRSA-N	-1	0	342.355	0.150	40	0		ECABRM
O=C([O-])CNc1nc(NCc2cccnc2)cc(C(F)(F)F)n1	ZINC000328959814	437292384	/nfs/dbraw/zinc/29/23/84/437292384.db2.gz	AUXRNNDTAJWXGQ-UHFFFAOYSA-N	-1	0	327.266	0.843	40	0		ECABRM
O=C([O-])CN(Cc1ccccc1Cl)[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575421810	438748345	/nfs/dbraw/zinc/74/83/45/438748345.db2.gz	RTCJHNIABMBGKP-NEPJUHHUSA-N	-1	0	333.793	0.385	40	0		ECABRM
COCc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccc(C(=O)[O-])cn1	ZINC000649461805	440501047	/nfs/dbraw/zinc/50/10/47/440501047.db2.gz	HKJCAVCJSRFOPQ-JTQLQIEISA-N	-1	0	331.332	0.783	40	0		ECABRM
CC[C@H](NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12)C(=O)[O-]	ZINC000104530337	219393092	/nfs/dbraw/zinc/39/30/92/219393092.db2.gz	OHBWIDBPBGFRRP-XNDJQWLSSA-N	-1	0	329.422	0.692	40	0		ECABRM
COc1ccc2c(c1)O[C@@]1(CCC(=O)N([C@H](C)C(=O)[O-])CC1)NC2=O	ZINC000072327902	216152717	/nfs/dbraw/zinc/15/27/17/216152717.db2.gz	WKISVWABBUIGNJ-BMLIUANNSA-N	-1	0	348.355	0.999	40	0		ECABRM
CN1CC[NH+]([C@@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)[O-])CC1	ZINC000022592937	212307910	/nfs/dbraw/zinc/30/79/10/212307910.db2.gz	TZJNKODEDLRDFG-LBPRGKRZSA-N	-1	0	335.360	0.445	40	0		ECABRM
CS(=O)(=O)N1CCC(c2nc(SCCC(=O)[O-])n[nH]2)CC1	ZINC000224973406	241784896	/nfs/dbraw/zinc/78/48/96/241784896.db2.gz	OEBQGBNHCRWVNK-UHFFFAOYSA-N	-1	0	334.423	0.511	40	0		ECABRM
Cc1nn(C)cc1C(=O)N1C[C@@H](O)[C@H](Oc2ccc(C(=O)[O-])cc2)C1	ZINC000257307705	244481451	/nfs/dbraw/zinc/48/14/51/244481451.db2.gz	SZWTVZRUFVXTDC-HUUCEWRRSA-N	-1	0	345.355	0.691	40	0		ECABRM
COC(=O)[C@@H]1CN(CC(=O)[O-])CCN1C(=O)OCc1ccccc1	ZINC000079420085	217223337	/nfs/dbraw/zinc/22/33/37/217223337.db2.gz	LCTQKKANIFBNHV-ZDUSSCGKSA-N	-1	0	336.344	0.567	40	0		ECABRM
C[C@H]1CC(=O)N=C(SCC(=O)NCc2ccc(C(=O)[O-])cc2)N1	ZINC000008298130	299703785	/nfs/dbraw/zinc/70/37/85/299703785.db2.gz	ZGZWHVNGIMJBPH-VIFPVBQESA-N	-1	0	335.385	0.999	40	0		ECABRM
CCn1cc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])c(C(=O)NC)n1	ZINC000006636242	288698632	/nfs/dbraw/zinc/69/86/32/288698632.db2.gz	DCDXSUCQEXJJDK-YTWAJWBKSA-N	-1	0	336.348	0.079	40	0		ECABRM
O=S(=O)(CC1=CCS(=O)(=O)C1)[N-]C(=S)Nc1ccccc1	ZINC000005800056	435993320	/nfs/dbraw/zinc/99/33/20/435993320.db2.gz	POYPVGKOANKWDA-UHFFFAOYSA-N	-1	0	346.455	0.658	40	0		ECABRM
CC(=O)N1CCN(c2ccccc2N2C[C@H](C(=O)[O-])CC2=O)CC1	ZINC000057327891	436609336	/nfs/dbraw/zinc/60/93/36/436609336.db2.gz	UGUKSYHULKIAHC-CYBMUJFWSA-N	-1	0	331.372	0.793	40	0		ECABRM
CS(=O)(=O)N(Cc1ccccc1)Cc1ncc(C(=O)[O-])c(=O)[nH]1	ZINC000049468505	214010206	/nfs/dbraw/zinc/01/02/06/214010206.db2.gz	LKMYKYBDZVYAAV-UHFFFAOYSA-N	-1	0	337.357	0.430	40	0		ECABRM
COc1ccc2c(c1)O[C@@]1(CCC(=O)N(CC(=O)[O-])CC1)NC2=O	ZINC000072327897	216152374	/nfs/dbraw/zinc/15/23/74/216152374.db2.gz	FLODNYSGPLQZDU-MRXNPFEDSA-N	-1	0	334.328	0.611	40	0		ECABRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(N)=O)s1	ZINC000074928284	216537115	/nfs/dbraw/zinc/53/71/15/216537115.db2.gz	GEOKNYSGTPNOMB-UHFFFAOYSA-N	-1	0	341.374	0.396	40	0		ECABRM
O=C([O-])c1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(CO)C=C[C@@H]3O2)ccc1Cl	ZINC000222245760	304225744	/nfs/dbraw/zinc/22/57/44/304225744.db2.gz	GAJGJZDRSISUGB-YWDSYVAPSA-N	-1	0	349.726	0.844	40	0		ECABRM
O=c1[n-]/c(=C/c2ccc(F)cc2)c(=O)[nH]/c1=C\c1ccc(F)cc1	ZINC000004832689	210290681	/nfs/dbraw/zinc/29/06/81/210290681.db2.gz	MAWCQEZOKYYXJU-CKOAPEAFSA-N	-1	0	326.302	0.999	40	0		ECABRM
CCN1CCN([C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)CC1	ZINC000023476886	285333248	/nfs/dbraw/zinc/33/32/48/285333248.db2.gz	UMZHRPGTKMSFFQ-CQSZACIVSA-N	-1	0	331.372	0.654	40	0		ECABRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CCN(c2ncccn2)CC1	ZINC000006731280	135675779	/nfs/dbraw/zinc/67/57/79/135675779.db2.gz	WBTSGPDQXNVLHA-RFGFWPKPSA-N	-1	0	328.372	0.648	40	0		ECABRM
Nc1nc2ncc(CCNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000008616322	436032677	/nfs/dbraw/zinc/03/26/77/436032677.db2.gz	DTDQDDMTACYSOK-UHFFFAOYSA-N	-1	0	326.316	0.648	40	0		ECABRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)s1	ZINC000074928312	436145506	/nfs/dbraw/zinc/14/55/06/436145506.db2.gz	IKRNVPGQEGOZSP-UHFFFAOYSA-N	-1	0	341.374	0.396	40	0		ECABRM
COc1ccc(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)c(C)c1F	ZINC000520745712	301778421	/nfs/dbraw/zinc/77/84/21/301778421.db2.gz	CANLBMNLNPLPHP-JTQLQIEISA-N	-1	0	333.337	0.617	40	0		ECABRM
CC/C=C(\C)[C@H](O)[C@H](C)C(=O)NCC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[O-]	ZINC000107434021	436611158	/nfs/dbraw/zinc/61/11/58/436611158.db2.gz	JNKVBUQSDAHKDQ-LPQHLAFDSA-N	-1	0	343.420	0.743	40	0	biogenic,in-vitro	ECABRM
O=C([O-])Cc1ccc(O[C@@H]2CN(C(=O)Cn3cccn3)C[C@H]2O)cc1	ZINC000257285039	436861739	/nfs/dbraw/zinc/86/17/39/436861739.db2.gz	PFILBIVCFRWGNY-HUUCEWRRSA-N	-1	0	345.355	0.161	40	0		ECABRM
CCn1cc(C(=O)N2C[C@@H](O)[C@H](Oc3ccc(C(=O)[O-])cc3)C2)cn1	ZINC000257292898	436863508	/nfs/dbraw/zinc/86/35/08/436863508.db2.gz	QNKGJGDEPGSCQU-HUUCEWRRSA-N	-1	0	345.355	0.866	40	0		ECABRM
C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]12	ZINC000408734577	438583414	/nfs/dbraw/zinc/58/34/14/438583414.db2.gz	YKQZVNGEYJMFQA-UDVXPWBQSA-N	-1	0	329.308	0.580	40	0		ECABRM
COC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO	ZINC000217530749	536553174	/nfs/dbraw/zinc/55/31/74/536553174.db2.gz	IGOHIHHEVYTHSV-SECBINFHSA-N	-1	0	332.378	0.102	40	0		ECABRM
Cn1cc(C(=O)N2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)cn1	ZINC000257212845	244157912	/nfs/dbraw/zinc/15/79/12/244157912.db2.gz	CFEPOJOBBVYEAE-ZIAGYGMSSA-N	-1	0	331.328	0.383	40	0		ECABRM
O=C([O-])CCC(=O)NC[C@@]1(O)CCN(c2ccnc3ccncc32)C1	ZINC000257224241	244196332	/nfs/dbraw/zinc/19/63/32/244196332.db2.gz	FAXWJUQTHCCHRV-KRWDZBQOSA-N	-1	0	344.371	0.552	40	0		ECABRM
Cc1ocnc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1	ZINC000257316429	244504188	/nfs/dbraw/zinc/50/41/88/244504188.db2.gz	VFNXUUGBKKDVFT-CHWSQXEVSA-N	-1	0	332.312	0.946	40	0		ECABRM
O=S1(=O)CC=C(SC(=S)[N-][C@H]2CCS(=O)(=O)C2)C1	ZINC000005612964	257701764	/nfs/dbraw/zinc/70/17/64/257701764.db2.gz	IYTKGLVJHDDOEC-ZETCQYMHSA-N	-1	0	327.474	0.094	40	0		ECABRM
NS(=O)(=O)c1nnc([N-]S(=O)(=O)Cc2ccccc2)s1	ZINC000013471994	436062017	/nfs/dbraw/zinc/06/20/17/436062017.db2.gz	CYPRFFCTABNEJY-UHFFFAOYSA-N	-1	0	334.404	0.127	40	0		ECABRM
O=C([O-])[C@@H]1CN(S(=O)(=O)c2cccc3nsnc32)CCO1	ZINC000049871627	436470375	/nfs/dbraw/zinc/47/03/75/436470375.db2.gz	LKJJFFICOJVCTB-QMMMGPOBSA-N	-1	0	329.359	0.165	40	0		ECABRM
O=C([O-])c1nn(-c2ccccc2F)nc1N1CCN(CCO)CC1	ZINC000256046156	436855845	/nfs/dbraw/zinc/85/58/45/436855845.db2.gz	DDZUZBIEJFKBOS-UHFFFAOYSA-N	-1	0	335.339	0.219	40	0		ECABRM
NC(=O)CSc1nc2c(c(=O)[nH][n-]c2=O)n1Cc1ccccc1	ZINC000001704392	303255474	/nfs/dbraw/zinc/25/54/74/303255474.db2.gz	BTDCYYVSUMIVAP-UHFFFAOYSA-N	-1	0	331.357	0.039	40	0		ECABRM
CS(=O)(=O)N1CCC(C(=O)NCc2cccc(C(=O)[O-])c2)CC1	ZINC000319850560	320713652	/nfs/dbraw/zinc/71/36/52/320713652.db2.gz	TUKHZJYBVQELGT-UHFFFAOYSA-N	-1	0	340.401	0.673	40	0		ECABRM
COc1cc(O)c(CCC(=O)[O-])cc1[C@@H]1OC(=O)[C@](C)(O)[C@@H]1O	ZINC000031167821	212726173	/nfs/dbraw/zinc/72/61/73/212726173.db2.gz	BNLUQONOBPMVBG-GZBFAFLISA-N	-1	0	326.301	0.128	40	0	biogenic,in-vitro	ECABRM
COC[C@@]1(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	ZINC000218136587	241299774	/nfs/dbraw/zinc/29/97/74/241299774.db2.gz	KCHFIVGJXBFSFS-SGMGOOAPSA-N	-1	0	328.342	0.643	40	0		ECABRM
O=C([O-])c1cc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)ccc1Cl	ZINC000004121646	304225781	/nfs/dbraw/zinc/22/57/81/304225781.db2.gz	GAJGJZDRSISUGB-KZTGVZKYSA-N	-1	0	349.726	0.844	40	0		ECABRM
CC(=O)N1C[C@H]2CN(C(=O)c3ccccc3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000096184947	278073892	/nfs/dbraw/zinc/07/38/92/278073892.db2.gz	PGZTZFJRANBJDF-HZPDHXFCSA-N	-1	0	345.399	0.376	40	0		ECABRM
CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)[O-])cc1	ZINC000001600996	435961832	/nfs/dbraw/zinc/96/18/32/435961832.db2.gz	QHNLFEQJGRZKTK-UHFFFAOYSA-N	-1	0	326.316	0.630	40	0	in-vitro	ECABRM
CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)ccc1OCC(=O)[O-]	ZINC000006960954	436006971	/nfs/dbraw/zinc/00/69/71/436006971.db2.gz	KBNSNRWBYUOFGY-YHYXMXQVSA-N	-1	0	333.300	0.651	40	0		ECABRM
CC(=O)N1CC2(C[C@H]1C(=O)[O-])CCN(C(=O)c1cccn1C)CC2	ZINC000096268492	436530582	/nfs/dbraw/zinc/53/05/82/436530582.db2.gz	HGMXJCGBJCLQHW-AWEZNQCLSA-N	-1	0	333.388	0.953	40	0		ECABRM
CNC(=O)[C@H]1CN(Cc2cnn(-c3ccccc3C(=O)[O-])c2)CCO1	ZINC000257249496	436860289	/nfs/dbraw/zinc/86/02/89/436860289.db2.gz	JIQAPUAQODCHDG-OAHLLOKOSA-N	-1	0	344.371	0.517	40	0		ECABRM
NS(=O)(=O)c1ccc2c(c1)C[C@H](n1cc(C(=O)[O-])ccc1=O)C2	ZINC000257215518	303443847	/nfs/dbraw/zinc/44/38/47/303443847.db2.gz	CQNMMVUCDNGEDE-GFCCVEGCSA-N	-1	0	334.353	0.534	40	0		ECABRM
COc1c(C)cc(C(=O)N2CCS(=O)(=O)C[C@H]2C(=O)[O-])cc1C	ZINC000643433272	440160334	/nfs/dbraw/zinc/16/03/34/440160334.db2.gz	WFOCBBXMGRHPHJ-LBPRGKRZSA-N	-1	0	341.385	0.636	40	0		ECABRM
CC(C)C[C@](C)(CC(=O)[O-])C(=O)N1CCN(S(C)(=O)=O)CC1	ZINC000634894008	440720825	/nfs/dbraw/zinc/72/08/25/440720825.db2.gz	INJDTWKDVXAMHT-CQSZACIVSA-N	-1	0	334.438	0.617	40	0		ECABRM
CN(C[C@]1(O)CCN(c2cccc3nccn32)C1)C(=O)CCC(=O)[O-]	ZINC000257265692	536452626	/nfs/dbraw/zinc/45/26/26/536452626.db2.gz	LZWQUOSZOBNSDU-QGZVFWFLSA-N	-1	0	346.387	0.599	40	0		ECABRM
O=C([O-])CCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000003106511	304052776	/nfs/dbraw/zinc/05/27/76/304052776.db2.gz	PNBRTPVIDJBYMU-LLVKDONJSA-N	-1	0	330.296	0.275	40	0		ECABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000021516872	212228265	/nfs/dbraw/zinc/22/82/65/212228265.db2.gz	FMTPZQPDGAQADR-SNVBAGLBSA-N	-1	0	333.387	0.159	40	0		ECABRM
CCOCCOC(=O)[C@@H](C)OC(=O)/C(=C/C(=O)[O-])CCOCC	ZINC000005742441	210528412	/nfs/dbraw/zinc/52/84/12/210528412.db2.gz	LJKKHRBFLJLAOG-KPMWUXBGSA-N	-1	0	332.349	0.935	40	0		ECABRM
CC(=O)O[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)C[C@H](OC(C)=O)O[C@H]1C	ZINC000005493130	278221270	/nfs/dbraw/zinc/22/12/70/278221270.db2.gz	BDDRRYOOBAMSHR-OIBQRHFYSA-N	-1	0	327.255	0.663	40	0		ECABRM
CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000005150990	435983758	/nfs/dbraw/zinc/98/37/58/435983758.db2.gz	MVTFVNZQULOACO-UHFFFAOYSA-N	-1	0	339.329	0.041	40	0		ECABRM
COCCN1C[C@H]2CN(Cc3ccc(C(=O)[O-])cc3)CCN2C1=O	ZINC000077266928	436232173	/nfs/dbraw/zinc/23/21/73/436232173.db2.gz	LRWJURRZZRWXNU-OAHLLOKOSA-N	-1	0	333.388	0.953	40	0	biogenic,in-vitro	ECABRM
C[C@]1(C(=O)N2CCOCC2)CN(Cc2cccc(C(=O)[O-])c2)CCO1	ZINC000257314587	436870890	/nfs/dbraw/zinc/87/08/90/436870890.db2.gz	UXQCFSCIQXKAFU-GOSISDBHSA-N	-1	0	348.399	0.835	40	0		ECABRM
O=C([O-])[C@@H]1CCCCN1C(=O)CCc1nc(-c2ncccn2)no1	ZINC000262692566	545948302	/nfs/dbraw/zinc/94/83/02/545948302.db2.gz	WNWUGVUSCQTJBT-JTQLQIEISA-N	-1	0	331.332	0.925	40	0		ECABRM
CCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCOCC1	ZINC000217414381	283394208	/nfs/dbraw/zinc/39/42/08/283394208.db2.gz	VEEOKXGSNLAJTF-UHFFFAOYSA-N	-1	0	328.390	0.910	40	0		ECABRM
COc1ccc2c(c1)O[C@]1(CCC(=O)N(CC(=O)[O-])CC1)NC2=O	ZINC000072327898	216152194	/nfs/dbraw/zinc/15/21/94/216152194.db2.gz	FLODNYSGPLQZDU-INIZCTEOSA-N	-1	0	334.328	0.611	40	0		ECABRM
O=C([O-])[C@@H]1CC(=O)Nc2nc(N3CCc4ccccc43)[nH]c(=O)c21	ZINC000019961280	212090731	/nfs/dbraw/zinc/09/07/31/212090731.db2.gz	ZTNXHEIPKFHKQE-SECBINFHSA-N	-1	0	326.312	0.975	40	0		ECABRM
O=C([O-])c1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@]3(CO)O2)ccc1Cl	ZINC000000111007	304225857	/nfs/dbraw/zinc/22/58/57/304225857.db2.gz	GAJGJZDRSISUGB-LSSIXWDNSA-N	-1	0	349.726	0.844	40	0		ECABRM
Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)[O-])c1	ZINC000004945662	210335458	/nfs/dbraw/zinc/33/54/58/210335458.db2.gz	VIZKVSIEZGLOOA-UHFFFAOYSA-N	-1	0	343.343	0.570	40	0		ECABRM
CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(C)=O)C[C@H]1[N-]C(=O)C(F)(F)F	ZINC000005493129	278222112	/nfs/dbraw/zinc/22/21/12/278222112.db2.gz	BDDRRYOOBAMSHR-QDLMAJBCSA-N	-1	0	327.255	0.663	40	0		ECABRM
Cc1ccc(C(C)C)c(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c1	ZINC000005733630	435990762	/nfs/dbraw/zinc/99/07/62/435990762.db2.gz	ADQJSAVCKZSGMK-SRTKAIALSA-N	-1	0	326.345	0.389	40	0		ECABRM
COc1ccc(CNC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])cc1OC	ZINC000006741505	436002783	/nfs/dbraw/zinc/00/27/83/436002783.db2.gz	DHHWEPGTFPRICA-DHMWGJHJSA-N	-1	0	333.340	0.974	40	0		ECABRM
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(CO)C(=O)[O-]	ZINC000252515679	436836310	/nfs/dbraw/zinc/83/63/10/436836310.db2.gz	MNLYCNGTWQBUKF-SCRDCRAPSA-N	-1	0	328.342	0.379	40	0		ECABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@]1(C)CCS(=O)(=O)C1	ZINC000315627397	320706173	/nfs/dbraw/zinc/70/61/73/320706173.db2.gz	XFZZCSGPCVIKLF-CYBMUJFWSA-N	-1	0	347.414	0.549	40	0		ECABRM
O=C([O-])/C=C\C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	ZINC000055053892	214268416	/nfs/dbraw/zinc/26/84/16/214268416.db2.gz	QGJYCYWSADSECD-WAYWQWQTSA-N	-1	0	342.348	0.299	40	0		ECABRM
O=C([O-])Cc1cnc(NS(=O)(=O)c2ccc(Cl)cc2)[nH]c1=O	ZINC000217389689	241246658	/nfs/dbraw/zinc/24/66/58/241246658.db2.gz	UROOSSJSALGTML-UHFFFAOYSA-N	-1	0	343.748	0.851	40	0		ECABRM
CC(=O)c1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)[O-])NC2=O)cc1	ZINC000020635046	212159187	/nfs/dbraw/zinc/15/91/87/212159187.db2.gz	XRDOKFPAIUPGDI-RYUDHWBXSA-N	-1	0	336.369	0.903	40	0		ECABRM
COc1cc(OC)c(OC)cc1/C=C1/NC(=O)N(CC(=O)[O-])C1=O	ZINC000005018834	210363926	/nfs/dbraw/zinc/36/39/26/210363926.db2.gz	BIYDPERUWBVRFO-RUDMXATFSA-N	-1	0	336.300	0.690	40	0		ECABRM
CN1CCN(c2ncccn2)C[C@@H]1c1nnc2ccc(C(=O)[O-])cn21	ZINC000105107778	290060080	/nfs/dbraw/zinc/06/00/80/290060080.db2.gz	DWAZUGOHPGEFJI-GFCCVEGCSA-N	-1	0	339.359	0.711	40	0		ECABRM
O=C([O-])[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	ZINC000001576178	435959473	/nfs/dbraw/zinc/95/94/73/435959473.db2.gz	PMGNCMOZLHZLBM-CHWSQXEVSA-N	-1	0	336.344	0.349	40	0		ECABRM
O=C([O-])[C@@H]1[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]2C=C[C@@H]1O2	ZINC000006339425	435998295	/nfs/dbraw/zinc/99/82/95/435998295.db2.gz	YDKSSWKRFIRTCF-QZWWFDLISA-N	-1	0	342.395	0.985	40	0		ECABRM
CCn1cc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])c(C(=O)NC)n1	ZINC000006636270	435999352	/nfs/dbraw/zinc/99/93/52/435999352.db2.gz	DCDXSUCQEXJJDK-RCWTZXSCSA-N	-1	0	336.348	0.079	40	0		ECABRM
C[C@@H](Oc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)[O-]	ZINC000008262111	436023288	/nfs/dbraw/zinc/02/32/88/436023288.db2.gz	XZCXRUCPYPMLOJ-SECBINFHSA-N	-1	0	332.312	0.972	40	0		ECABRM
CN1CCN(c2c(Br)cncc2S(=O)(=O)[O-])CC1	ZINC000072210945	436036961	/nfs/dbraw/zinc/03/69/61/436036961.db2.gz	UBYGQONKCPONDP-UHFFFAOYSA-N	-1	0	336.211	0.843	40	0		ECABRM
CC(=O)N[C@@H](CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-]	ZINC000016899490	436098676	/nfs/dbraw/zinc/09/86/76/436098676.db2.gz	OHFUMECFIRGCKB-NWDGAFQWSA-N	-1	0	336.369	0.641	40	0		ECABRM
C[N@@H+]1C[C@@H]2CN(C(=O)CCc3ccccc3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107200947	436608049	/nfs/dbraw/zinc/60/80/49/436608049.db2.gz	DRIIPUKQZJSGKJ-IAGOWNOFSA-N	-1	0	345.443	0.778	40	0		ECABRM
CC(=O)N1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000247946861	436797999	/nfs/dbraw/zinc/79/79/99/436797999.db2.gz	PGZTZFJRANBJDF-CVEARBPZSA-N	-1	0	345.399	0.376	40	0		ECABRM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(CO)C(=O)[O-]	ZINC000252515678	436836627	/nfs/dbraw/zinc/83/66/27/436836627.db2.gz	MNLYCNGTWQBUKF-BZPMIXESSA-N	-1	0	328.342	0.379	40	0		ECABRM
COC[C@@H](C)NS(=O)(=O)c1ccc(NCCO)c(C(=O)[O-])c1	ZINC000217664492	536552737	/nfs/dbraw/zinc/55/27/37/536552737.db2.gz	WTWAKXCUJMXYAQ-SECBINFHSA-N	-1	0	332.378	0.102	40	0		ECABRM
CS(=O)(=O)N1CCC(c2nc(SCCCC(=O)[O-])n[nH]2)CC1	ZINC000224978259	564044163	/nfs/dbraw/zinc/04/41/63/564044163.db2.gz	LMZGEDDKVPFVHD-UHFFFAOYSA-N	-1	0	348.450	0.901	40	0		ECABRM
Cc1cc(=O)n2[n-]c([C@@H]3CCCN3C(=O)CN3CCOCC3)cc2n1	ZINC000100138892	219092490	/nfs/dbraw/zinc/09/24/90/219092490.db2.gz	ZTECZIYDFIBSCM-AWEZNQCLSA-N	-1	0	345.403	0.739	40	0		ECABRM
O=C([O-])[C@H](Cn1cc(Cl)c(=O)[nH]c1=O)NC(=O)c1ccccc1	ZINC000067896063	215244377	/nfs/dbraw/zinc/24/43/77/215244377.db2.gz	OIVZEJLKHFGZRZ-JTQLQIEISA-N	-1	0	337.719	0.073	40	0	biogenic,in-vitro	ECABRM
COc1cc(O)c(CCC(=O)[O-])cc1[C@@H]1OC(=O)[C@@](C)(O)[C@H]1O	ZINC000035464772	213030419	/nfs/dbraw/zinc/03/04/19/213030419.db2.gz	BNLUQONOBPMVBG-YDHLFZDLSA-N	-1	0	326.301	0.128	40	0	biogenic,in-vitro	ECABRM
COC[C@]1(C(=O)[O-])[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	ZINC000218136330	241300445	/nfs/dbraw/zinc/30/04/45/241300445.db2.gz	KCHFIVGJXBFSFS-DYEKYZERSA-N	-1	0	328.342	0.643	40	0		ECABRM
CC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000255972395	244053580	/nfs/dbraw/zinc/05/35/80/244053580.db2.gz	FQYQMFCIJNWDQZ-RVMXOQNASA-N	-1	0	325.409	0.426	40	0		ECABRM
O=C([O-])c1ccc(N2CCOCC2)c(S(=O)(=O)NC2CC2)c1	ZINC000217442135	304246931	/nfs/dbraw/zinc/24/69/31/304246931.db2.gz	ZCKLUYDIQCJJBG-UHFFFAOYSA-N	-1	0	326.374	0.662	40	0		ECABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(c1ccccc1)c1ccccc1	ZINC000004991702	210352592	/nfs/dbraw/zinc/35/25/92/210352592.db2.gz	YLYUYXNENGZTTE-YVSFHVDLSA-N	-1	0	332.352	0.347	40	0		ECABRM
O=C([O-])c1nccnc1C(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000206913470	304284079	/nfs/dbraw/zinc/28/40/79/304284079.db2.gz	MVVDKXHIHVDYRC-WDEREUQCSA-N	-1	0	340.339	0.596	40	0		ECABRM
CC(=O)N1CCN(c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)CC1	ZINC000045957342	436381509	/nfs/dbraw/zinc/38/15/09/436381509.db2.gz	JHEOYFLHRKNEQN-ZDUSSCGKSA-N	-1	0	331.372	0.793	40	0		ECABRM
CC/C=C(\C)[C@H](O)[C@H](C)C(=O)NCC(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[O-]	ZINC000248252675	436800401	/nfs/dbraw/zinc/80/04/01/436800401.db2.gz	JNKVBUQSDAHKDQ-RIBOEFHJSA-N	-1	0	343.420	0.743	40	0	biogenic,in-vitro	ECABRM
Cn1ccnc1CN1C[C@@H](O)[C@H](Oc2ccc(CC(=O)[O-])cc2)C1	ZINC000257289717	436863331	/nfs/dbraw/zinc/86/33/31/436863331.db2.gz	PZWQAYUGMCHELO-HUUCEWRRSA-N	-1	0	331.372	0.671	40	0		ECABRM
O=C([O-])CCC(=O)N1CCO[C@](CO)(Cc2ccccc2F)C1	ZINC000585275436	439637653	/nfs/dbraw/zinc/63/76/53/439637653.db2.gz	DVEFAYWKBGPSIP-MRXNPFEDSA-N	-1	0	325.336	0.823	40	0		ECABRM
Cc1cc(C(=O)Nc2ncn(CC(=O)[O-])n2)ccc1N1CCOCC1	ZINC000647783784	440152583	/nfs/dbraw/zinc/15/25/83/440152583.db2.gz	CDGMVBJUHOVMOQ-UHFFFAOYSA-N	-1	0	345.359	0.760	40	0		ECABRM
COCCCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)[O-]	ZINC000217589948	536593235	/nfs/dbraw/zinc/59/32/35/536593235.db2.gz	PVZNYJOQQLUBOY-UHFFFAOYSA-N	-1	0	332.378	0.104	40	0		ECABRM
COC[C@]1(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	ZINC000218136503	241300270	/nfs/dbraw/zinc/30/02/70/241300270.db2.gz	KCHFIVGJXBFSFS-OBJOEFQTSA-N	-1	0	328.342	0.643	40	0		ECABRM
COc1ccc(CCn2c(=O)[nH]c(C)c(CC(=O)[O-])c2=O)cc1OC	ZINC000020156472	212107813	/nfs/dbraw/zinc/10/78/13/212107813.db2.gz	HUUUEKZFJCCIAI-UHFFFAOYSA-N	-1	0	348.355	0.732	40	0		ECABRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)N1CCN(Cc2ccccc2)CC1	ZINC000006339403	210620376	/nfs/dbraw/zinc/62/03/76/210620376.db2.gz	YDKSSWKRFIRTCF-TWMKSMIVSA-N	-1	0	342.395	0.985	40	0		ECABRM
CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCN(C)CC1	ZINC000146941453	285609548	/nfs/dbraw/zinc/60/95/48/285609548.db2.gz	HJKHZHDIYNJMGW-UHFFFAOYSA-N	-1	0	327.406	0.435	40	0		ECABRM
CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)c1cnc2ccccc2n1)C(=O)[O-]	ZINC000001703496	279895093	/nfs/dbraw/zinc/89/50/93/279895093.db2.gz	QYRGRNBTQLNQON-QMTHXVAHSA-N	-1	0	344.371	0.974	40	0		ECABRM
NC(=O)COc1ccc(Br)cc1/C=C1\NC(=O)[N-]C1=O	ZINC000002772902	435969082	/nfs/dbraw/zinc/96/90/82/435969082.db2.gz	PUNYABMZIKQPOP-YWEYNIOJSA-N	-1	0	340.133	0.494	40	0		ECABRM
O=C([O-])[C@@H]1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@H]2C=C[C@@H]1O2	ZINC000004881654	435984674	/nfs/dbraw/zinc/98/46/74/435984674.db2.gz	ILHMZKQAVNFOKX-UGUYLWEFSA-N	-1	0	328.368	0.989	40	0		ECABRM
O=C([O-])[C@H]1O[C@H](Oc2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000071789691	436011579	/nfs/dbraw/zinc/01/15/79/436011579.db2.gz	UFBPRKNLSYGHJJ-HNRZYHPDSA-N	-1	0	343.719	0.092	40	0	in-vitro	ECABRM
Cc1cccc(-n2nc(C(=O)[O-])c(N3CCN(CCO)CC3)n2)c1	ZINC000256046846	436855082	/nfs/dbraw/zinc/85/50/82/436855082.db2.gz	ILGOKKPIZPXIQD-UHFFFAOYSA-N	-1	0	331.376	0.388	40	0		ECABRM
CCc1ccc(-n2nc(C(=O)[O-])c(N3CCN(CCO)CC3)n2)cc1	ZINC000256047586	436855094	/nfs/dbraw/zinc/85/50/94/436855094.db2.gz	NFXVDGHNZCZHKS-UHFFFAOYSA-N	-1	0	345.403	0.642	40	0		ECABRM
C[C@@]1(C(=O)N2CCOCC2)CN(Cc2cccc(C(=O)[O-])c2)CCO1	ZINC000257314588	436871126	/nfs/dbraw/zinc/87/11/26/436871126.db2.gz	UXQCFSCIQXKAFU-SFHVURJKSA-N	-1	0	348.399	0.835	40	0		ECABRM
NS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])cc1	ZINC000012140508	303443369	/nfs/dbraw/zinc/44/33/69/303443369.db2.gz	NZJMUKFUQIZYJB-ZFWZSOMGSA-N	-1	0	336.369	0.795	40	0		ECABRM
O=C([O-])CNc1nc(NCc2ccccn2)cc(-c2ccncc2)n1	ZINC000328973113	437297312	/nfs/dbraw/zinc/29/73/12/437297312.db2.gz	DYNDVGIXNIVFBM-UHFFFAOYSA-N	-1	0	336.355	0.886	40	0		ECABRM
Nc1ccc(C(=O)Nc2cc(C3CC3)nc(NCC(=O)[O-])n2)cc1	ZINC000328989177	437298767	/nfs/dbraw/zinc/29/87/67/437298767.db2.gz	IJRVEDJHBHNSQB-UHFFFAOYSA-N	-1	0	327.344	0.529	40	0		ECABRM
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1	ZINC000408589680	438582207	/nfs/dbraw/zinc/58/22/07/438582207.db2.gz	FKTZVDFHDKGHCK-KPKJPENVSA-N	-1	0	348.311	0.606	40	0		ECABRM
O=C([O-])CN(C(=S)Nc1ccccc1)[C@H]1CCS(=O)(=O)C1	ZINC000575422815	438749083	/nfs/dbraw/zinc/74/90/83/438749083.db2.gz	WOWUDIAJEQDITL-NSHDSACASA-N	-1	0	328.415	0.957	40	0		ECABRM
CCC[N@H+](Cc1ccccc1OCC(=O)[O-])[C@@H]1COC[C@@H](O)[C@H]1O	ZINC000585290254	439641753	/nfs/dbraw/zinc/64/17/53/439641753.db2.gz	AJILXMCMCHXLQY-CPUCHLNUSA-N	-1	0	339.388	0.483	40	0		ECABRM
COCCN1C(=O)CO[C@H]2CN(Cc3ccc(C(=O)[O-])cc3)C[C@@H]21	ZINC000211712467	545917406	/nfs/dbraw/zinc/91/74/06/545917406.db2.gz	ZVGJRKGOQRQRSA-GJZGRUSLSA-N	-1	0	334.372	0.443	40	0		ECABRM
CCOC(=O)[C@H](NC(=O)c1ccccc1)[C@@H]1N[C@H](C(=O)[O-])CS1	ZINC000004696694	210250426	/nfs/dbraw/zinc/25/04/26/210250426.db2.gz	WOUSKPNTVWAOGK-DMDPSCGWSA-N	-1	0	338.385	0.464	40	0		ECABRM
COC(=O)C([O-])=C(C(C)=O)C(=O)NCc1ccc(OC)c(OC)c1	ZINC000102980377	219246082	/nfs/dbraw/zinc/24/60/82/219246082.db2.gz	LVUTUPWQDQHBEM-ZDUSSCGKSA-N	-1	0	337.328	0.267	40	0		ECABRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCS(=O)(=O)C1	ZINC000217422825	241248844	/nfs/dbraw/zinc/24/88/44/241248844.db2.gz	DDPQAPOPPHHCID-STQMWFEESA-N	-1	0	325.386	0.623	40	0		ECABRM
Cc1nc(N)[nH]c(=O)c1CCCNC(=O)c1ccc(C(=O)[O-])cc1	ZINC000004771572	210274470	/nfs/dbraw/zinc/27/44/70/210274470.db2.gz	WCOZCFMEPMBOAW-UHFFFAOYSA-N	-1	0	330.344	0.721	40	0		ECABRM
CC(=O)O[C@H]1C[C@@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@@H](C)O1	ZINC000005493131	278222073	/nfs/dbraw/zinc/22/20/73/278222073.db2.gz	BDDRRYOOBAMSHR-STRWAFKBSA-N	-1	0	327.255	0.663	40	0		ECABRM
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000263589052	280408766	/nfs/dbraw/zinc/40/87/66/280408766.db2.gz	CLJGMBYGTHRUNF-RMMMNKFZSA-N	-1	0	332.393	0.356	40	0		ECABRM
COc1ccc2c(c1)C(=O)NC[C@@]1(CCC(=O)N(CC(=O)[O-])CC1)O2	ZINC000012087074	295256547	/nfs/dbraw/zinc/25/65/47/295256547.db2.gz	JYPNMSBDRFUUPU-KRWDZBQOSA-N	-1	0	348.355	0.653	40	0		ECABRM
NC(=O)C[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000002042936	435960486	/nfs/dbraw/zinc/96/04/86/435960486.db2.gz	WQNQXTHQMCPTEE-MRVPVSSYSA-N	-1	0	335.143	0.817	40	0		ECABRM
NC(=O)C[C@H](NC(=O)COc1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000001648577	435961589	/nfs/dbraw/zinc/96/15/89/435961589.db2.gz	WQNQXTHQMCPTEE-QMMMGPOBSA-N	-1	0	335.143	0.817	40	0		ECABRM
CSc1ccccc1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000012647843	436054910	/nfs/dbraw/zinc/05/49/10/436054910.db2.gz	DLWAKABMZPAJJQ-UHFFFAOYSA-N	-1	0	341.414	0.607	40	0		ECABRM
O=c1nc(NCCN2CCOCC2)[n-]nc1Cc1ccc(F)cc1	ZINC000027752208	436181046	/nfs/dbraw/zinc/18/10/46/436181046.db2.gz	AUPZARALHPASOM-UHFFFAOYSA-N	-1	0	333.367	0.639	40	0		ECABRM
CC(=O)N1C[C@H]2c3ccccc3[C@H](NC(=O)Cc3nnn[n-]3)[C@H]2C1	ZINC000096156978	436518210	/nfs/dbraw/zinc/51/82/10/436518210.db2.gz	AUSFIIRIHBXUGD-XEZPLFJOSA-N	-1	0	326.360	0.175	40	0		ECABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(C)[C@@H]1CCS(=O)(=O)C1	ZINC000386935076	438420454	/nfs/dbraw/zinc/42/04/54/438420454.db2.gz	OJVHIFWJBZYQQW-LLVKDONJSA-N	-1	0	347.414	0.501	40	0		ECABRM
O=C([O-])Cn1cnc(NC(=O)CN2C(=O)CCc3ccccc32)n1	ZINC000647780897	440151917	/nfs/dbraw/zinc/15/19/17/440151917.db2.gz	RZZZLWOVFAUUPQ-UHFFFAOYSA-N	-1	0	329.316	0.281	40	0		ECABRM
CC1=CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000204308024	564120939	/nfs/dbraw/zinc/12/09/39/564120939.db2.gz	AQSJDGWMIZAUGD-UMVBOHGHSA-N	-1	0	348.380	0.822	40	0		ECABRM