smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102598937	130220344	/nfs/dbraw/zinc/22/03/44/130220344.db2.gz	ORBUDIHMCPJUIQ-MOBKVPTQSA-N	-1	0	472.453	4.398	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	ZINC000102691872	130239108	/nfs/dbraw/zinc/23/91/08/130239108.db2.gz	NZBFDXPCMKSFIZ-WOOAAIBNSA-N	-1	0	469.837	4.180	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1	ZINC000102710079	130256281	/nfs/dbraw/zinc/25/62/81/130256281.db2.gz	SYMPKMXNVKNAPM-WOOAAIBNSA-N	-1	0	469.291	4.380	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000102803682	130311469	/nfs/dbraw/zinc/31/14/69/130311469.db2.gz	FLZRUKMCGRNMMQ-HVESIFNPSA-N	-1	0	470.478	4.295	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000102858526	130328757	/nfs/dbraw/zinc/32/87/57/130328757.db2.gz	YKJANQMZLXTUPF-IBOXJLQUSA-N	-1	0	499.526	4.224	50	30		JIEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)c(OC)c1	ZINC000102872583	130344205	/nfs/dbraw/zinc/34/42/05/130344205.db2.gz	DODJTIXRLBJZAC-SELCWUDQSA-N	-1	0	456.907	4.440	50	30		JIEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C	ZINC000102879494	130354231	/nfs/dbraw/zinc/35/42/31/130354231.db2.gz	FTNNVKZJSHIYEN-GHNGSUTGSA-N	-1	0	453.451	4.434	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)s1	ZINC000102882685	130361549	/nfs/dbraw/zinc/36/15/49/130361549.db2.gz	MTFWQOLVDXOMGG-UYTDBDHRSA-N	-1	0	474.311	4.374	50	30		JIEARM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC	ZINC000002971344	519015804	/nfs/dbraw/zinc/01/58/04/519015804.db2.gz	RXAGSQRQGUYOFT-SFQUDFHCSA-N	-1	0	487.375	4.244	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000009236797	520884426	/nfs/dbraw/zinc/88/44/26/520884426.db2.gz	VZVXWPVKRFMIJU-HXUWFJFHSA-N	-1	0	466.515	4.342	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(OC)c(OC)c2)nc1C	ZINC000009334410	521611511	/nfs/dbraw/zinc/61/15/11/521611511.db2.gz	GEJTVGQARXMZBZ-GOSISDBHSA-N	-1	0	498.513	4.021	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)nc1C	ZINC000009043354	521611883	/nfs/dbraw/zinc/61/18/83/521611883.db2.gz	PFOIKSZMTQXCAP-IBGZPJMESA-N	-1	0	494.525	4.125	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000009008691	522422831	/nfs/dbraw/zinc/42/28/31/522422831.db2.gz	KCWXBKFOUHNSKY-LJQANCHMSA-N	-1	0	496.516	4.477	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000009124269	526271244	/nfs/dbraw/zinc/27/12/44/526271244.db2.gz	WYXBXKJVLINGDA-SFHVURJKSA-N	-1	0	454.891	4.351	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(Cl)cc2)s1	ZINC000009459188	526353700	/nfs/dbraw/zinc/35/37/00/526353700.db2.gz	RSHYBJPLHZCPNP-SFHVURJKSA-N	-1	0	469.906	4.054	50	30		JIEARM
Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]c3ccc(C#N)cc3)s2)c1NC(=O)C1CC1	ZINC000033306638	526458764	/nfs/dbraw/zinc/45/87/64/526458764.db2.gz	CODLTVZMOJFWTK-CSKARUKUSA-N	-1	0	454.533	4.236	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@H]1c1cccc(Br)c1	ZINC000102895672	536854533	/nfs/dbraw/zinc/85/45/33/536854533.db2.gz	UIWRKGGKHAZOLV-YDJIHCHBSA-N	-1	0	474.351	4.304	50	30		JIEARM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1O	ZINC000002193080	554088061	/nfs/dbraw/zinc/08/80/61/554088061.db2.gz	BLWOCAJHVMWRDD-GZTJUZNOSA-N	-1	0	485.334	4.257	50	30		JIEARM
N#Cc1c2nc3ccccc3nc2n(Cc2ccccc2)c1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000002317406	554146310	/nfs/dbraw/zinc/14/63/10/554146310.db2.gz	XJHUNEJMQRGVHP-UHFFFAOYSA-N	-1	0	457.490	4.444	50	30		JIEARM
CC(C)N(C(=O)COc1ccc(C=Nn2c(C(F)(F)F)n[n-]c2=S)cc1)c1ccccc1	ZINC000002544710	554235016	/nfs/dbraw/zinc/23/50/16/554235016.db2.gz	GRLKXVPYYUQHAH-BRJLIKDPSA-N	-1	0	463.485	4.288	50	30		JIEARM
CCN=C(Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000008396612	554571463	/nfs/dbraw/zinc/57/14/63/554571463.db2.gz	NNUYQRBKUIVHPF-INIZCTEOSA-N	-1	0	466.346	4.354	50	30		JIEARM
O=C([N-]Cc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000008399279	554574594	/nfs/dbraw/zinc/57/45/94/554574594.db2.gz	CRSFRYNEYGWSIE-UHFFFAOYSA-N	-1	0	479.217	4.473	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1OC	ZINC000008741044	554643236	/nfs/dbraw/zinc/64/32/36/554643236.db2.gz	WBBLAVGCIDQJQI-FQEVSTJZSA-N	-1	0	454.866	4.437	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccs2)nc1C	ZINC000008779355	554676562	/nfs/dbraw/zinc/67/65/62/554676562.db2.gz	WKVZVRYBMHMPMS-OAHLLOKOSA-N	-1	0	458.517	4.374	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Br)cc2)s1	ZINC000008903357	554797458	/nfs/dbraw/zinc/79/74/58/554797458.db2.gz	VFGAEPMCASXWED-AWEZNQCLSA-N	-1	0	462.350	4.453	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000008915032	554808050	/nfs/dbraw/zinc/80/80/50/554808050.db2.gz	HLQSONQCXUCGCL-IBGZPJMESA-N	-1	0	469.837	4.336	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000008996208	554856540	/nfs/dbraw/zinc/85/65/40/554856540.db2.gz	CJWDFMWZBDEHDY-QGZVFWFLSA-N	-1	0	452.463	4.160	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)s1	ZINC000009541727	555334275	/nfs/dbraw/zinc/33/42/75/555334275.db2.gz	BUYBRCKGSKNPEL-WYRIXSBYSA-N	-1	0	451.479	4.092	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000013387785	555393814	/nfs/dbraw/zinc/39/38/14/555393814.db2.gz	PFMLHIYFELBYOD-FQEVSTJZSA-N	-1	0	472.881	4.472	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccco2)nc1C	ZINC000013552911	555492921	/nfs/dbraw/zinc/49/29/21/555492921.db2.gz	NYPLXJXTRHACQP-QGZVFWFLSA-N	-1	0	452.488	4.313	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccs2)nc1C	ZINC000013569396	555507982	/nfs/dbraw/zinc/50/79/82/555507982.db2.gz	NRPRQZZTGNJXHF-OAHLLOKOSA-N	-1	0	458.492	4.222	50	30		JIEARM
C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1	ZINC000019913887	555539413	/nfs/dbraw/zinc/53/94/13/555539413.db2.gz	FBJIAXHBIRLJDM-UHFFFAOYSA-N	-1	0	461.558	4.469	50	30		JIEARM
O=[N+]([O-])c1cc(Br)c([O-])c(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCC3)n2)c1	ZINC000020075419	555628584	/nfs/dbraw/zinc/62/85/84/555628584.db2.gz	PKWJGTULZKZFGJ-UUYOSTAYSA-N	-1	0	499.329	4.038	50	30		JIEARM
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(C)c(Cl)c1	ZINC000018136355	556292610	/nfs/dbraw/zinc/29/26/10/556292610.db2.gz	YWMFYWQUFWPKFD-FGGSVNHKSA-N	-1	0	457.939	4.493	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)n2)cc1	ZINC000018205579	556309733	/nfs/dbraw/zinc/30/97/33/556309733.db2.gz	HEXCUYZXGUKUMU-HMXCVIKNSA-N	-1	0	493.976	4.220	50	30		JIEARM
O=[N+]([O-])c1ccc(N=NC(=N[N-]c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1	ZINC000028294455	556329866	/nfs/dbraw/zinc/32/98/66/556329866.db2.gz	JRGMGOUYMLOYNE-FACDVXMNSA-N	-1	0	454.424	4.444	50	30		JIEARM
N#Cc1c(=O)[n-]c(SCCCCN2C(=O)c3ccccc3C2=O)nc1-c1ccc(Cl)cc1	ZINC000028616619	556336927	/nfs/dbraw/zinc/33/69/27/556336927.db2.gz	MYXMNAOLBFGDNQ-UHFFFAOYSA-N	-1	0	464.934	4.130	50	30		JIEARM
C=CCOC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000063772436	569616045	/nfs/dbraw/zinc/61/60/45/569616045.db2.gz	SVGIXLCPDFRQJL-QFIPXVFZSA-N	-1	0	452.507	4.061	50	30		JIEARM
NC(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000100512265	569763374	/nfs/dbraw/zinc/76/33/74/569763374.db2.gz	KNBLXPJBBQFWCA-QUPMIFSKSA-N	-1	0	466.526	4.128	50	30		JIEARM
C[C@@H]1CN(c2ccc(C(F)(F)F)cc2NC(=O)N=S(=O)([O-])c2ccccc2F)C[C@H](C)O1	ZINC000036489947	569776391	/nfs/dbraw/zinc/77/63/91/569776391.db2.gz	JQCIBECHAXDELD-BETUJISGSA-N	-1	0	475.464	4.173	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000101287515	569789558	/nfs/dbraw/zinc/78/95/58/569789558.db2.gz	SDISBFOHOCFJDL-MRJHHRETSA-N	-1	0	461.430	4.082	50	30		JIEARM
CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CC(=O)[O-])c2=O)cc1	ZINC000108448054	569859431	/nfs/dbraw/zinc/85/94/31/569859431.db2.gz	UQLVFVQXDSKGMA-NRFANRHFSA-N	-1	0	473.566	4.381	50	30	biogenic	JIEARM
CCOc1cc(Br)cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)c1O	ZINC000252633941	570089608	/nfs/dbraw/zinc/08/96/08/570089608.db2.gz	WINANWQRUOJCBV-FRAXMPBDSA-N	-1	0	477.336	4.485	50	30		JIEARM
N#Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Br)cc1	ZINC000001089459	194021791	/nfs/dbraw/zinc/02/17/91/194021791.db2.gz	HTCZYMWAPPEYEA-UHFFFAOYSA-N	-1	0	456.321	4.374	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	ZINC000102368863	130122491	/nfs/dbraw/zinc/12/24/91/130122491.db2.gz	RHXGWCMPDVYJHL-WOOAAIBNSA-N	-1	0	480.502	4.168	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	ZINC000102368860	130122659	/nfs/dbraw/zinc/12/26/59/130122659.db2.gz	RHXGWCMPDVYJHL-LFVOPCPISA-N	-1	0	480.502	4.168	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccs2)nc1C	ZINC000102525695	130178472	/nfs/dbraw/zinc/17/84/72/130178472.db2.gz	MCOVXEFHIXAMFK-UYTDBDHRSA-N	-1	0	472.519	4.455	50	30		JIEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C	ZINC000102531924	130185260	/nfs/dbraw/zinc/18/52/60/130185260.db2.gz	OZPOEIFANBKRIK-SELCWUDQSA-N	-1	0	453.451	4.434	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000102695568	130242024	/nfs/dbraw/zinc/24/20/24/130242024.db2.gz	VXSIXKSSMFUALI-UYTDBDHRSA-N	-1	0	472.519	4.455	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102706410	130252455	/nfs/dbraw/zinc/25/24/55/130252455.db2.gz	CTGIUMIDZQOUGP-WOOAAIBNSA-N	-1	0	497.301	4.158	50	30		JIEARM
COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102720358	130265991	/nfs/dbraw/zinc/26/59/91/130265991.db2.gz	AOUVNNDIXYMHDK-YDJIHCHBSA-N	-1	0	499.317	4.389	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1Cl	ZINC000102732807	130276675	/nfs/dbraw/zinc/27/66/75/130276675.db2.gz	YTKCBLXPKZSMAV-YDJIHCHBSA-N	-1	0	484.892	4.289	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000102733616	130277965	/nfs/dbraw/zinc/27/79/65/130277965.db2.gz	IMCZPPSKZJDOJD-SELCWUDQSA-N	-1	0	466.515	4.464	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccccc2F)nc1C	ZINC000102803304	130310624	/nfs/dbraw/zinc/31/06/24/130310624.db2.gz	FNVNOMDRBFJXMI-GHNGSUTGSA-N	-1	0	482.489	4.012	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102879520	130354770	/nfs/dbraw/zinc/35/47/70/130354770.db2.gz	IXSTYQUZLWWDEK-SELCWUDQSA-N	-1	0	451.460	4.076	50	30		JIEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000102883562	130363876	/nfs/dbraw/zinc/36/38/76/130363876.db2.gz	CEQDWPOOPZHUEC-IBOXJLQUSA-N	-1	0	456.321	4.235	50	30		JIEARM
Cc1c(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C	ZINC000102893922	130376183	/nfs/dbraw/zinc/37/61/83/130376183.db2.gz	YZTWGONQRDQSBL-ZZIWUOEGSA-N	-1	0	483.499	4.250	50	30		JIEARM
C=CCN1c2cc([N-]S(=O)(=O)c3cc(Cl)ccc3OC)ccc2OCC(C)(C)C1=O	ZINC000009171477	518874751	/nfs/dbraw/zinc/87/47/51/518874751.db2.gz	FXIZDXIXMIWYGN-UHFFFAOYSA-N	-1	0	450.944	4.087	50	30		JIEARM
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC(=O)OC	ZINC000009891806	519124661	/nfs/dbraw/zinc/12/46/61/519124661.db2.gz	RMTWUBJBQIKHLL-WOJGMQOQSA-N	-1	0	484.892	4.136	50	30		JIEARM
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(OCC)c1O	ZINC000009056455	519126544	/nfs/dbraw/zinc/12/65/44/519126544.db2.gz	GDTPHYPUTWZVAR-LICLKQGHSA-N	-1	0	487.375	4.113	50	30		JIEARM
CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc(Cl)c1OCc1ccccc1C	ZINC000033498006	520640562	/nfs/dbraw/zinc/64/05/62/520640562.db2.gz	NKBPULJANJYCEO-SFQCIDFKSA-N	-1	0	475.954	4.022	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cccnc2)nc1C	ZINC000008468424	521612228	/nfs/dbraw/zinc/61/22/28/521612228.db2.gz	XALHTWOOJIPFFB-IBGZPJMESA-N	-1	0	493.541	4.123	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1	ZINC000009124662	522172467	/nfs/dbraw/zinc/17/24/67/522172467.db2.gz	RBAKUQOKKHKIOS-RBZFPXEDSA-N	-1	0	476.510	4.036	50	30		JIEARM
COc1cc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	ZINC000009373738	522918403	/nfs/dbraw/zinc/91/84/03/522918403.db2.gz	LDEVNGPFTIIVRW-QGZVFWFLSA-N	-1	0	489.278	4.144	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000009177182	523573286	/nfs/dbraw/zinc/57/32/86/523573286.db2.gz	UJBRJLPWHNZZJM-GOSISDBHSA-N	-1	0	466.291	4.031	50	30		JIEARM
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1	ZINC000009993279	524910022	/nfs/dbraw/zinc/91/00/22/524910022.db2.gz	BEPXUNBFNJBAJV-QFIPXVFZSA-N	-1	0	471.481	4.066	50	30		JIEARM
C[C@H]1Oc2ccc(C(=O)CSc3nc(-c4ccc(Cl)cc4)c(C#N)c(=O)[n-]3)cc2NC1=O	ZINC000028616573	525062965	/nfs/dbraw/zinc/06/29/65/525062965.db2.gz	KGOPTAJBRYUEOO-LLVKDONJSA-N	-1	0	466.906	4.069	50	30		JIEARM
COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cnc4ccccc4n3)cc2)c1	ZINC000015836321	525779297	/nfs/dbraw/zinc/77/92/97/525779297.db2.gz	ZDFJTBJYMFLVQG-YPKPFQOOSA-N	-1	0	460.515	4.248	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009088897	526027644	/nfs/dbraw/zinc/02/76/44/526027644.db2.gz	MOCMJORZPODUMT-NRFANRHFSA-N	-1	0	458.426	4.384	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000009242837	526270736	/nfs/dbraw/zinc/27/07/36/526270736.db2.gz	QXQLLXSHOACXKO-GOSISDBHSA-N	-1	0	499.342	4.460	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000009223170	526271975	/nfs/dbraw/zinc/27/19/75/526271975.db2.gz	LQWWIJOJLPEZFS-SFHVURJKSA-N	-1	0	499.342	4.460	50	30		JIEARM
O=C([O-])c1ccc(COc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2Br)cc1	ZINC000009311801	526369114	/nfs/dbraw/zinc/36/91/14/526369114.db2.gz	LQSSTSKBBYBFSR-AUEPDCJTSA-N	-1	0	471.267	4.476	50	30		JIEARM
CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C	ZINC000102593189	534959791	/nfs/dbraw/zinc/95/97/91/534959791.db2.gz	UTVJPYQIOHJWQX-YDJIHCHBSA-N	-1	0	494.500	4.191	50	30		JIEARM
O=C1C=C(c2ccc(Br)cc2)OC(=O)C1=C([O-])c1ccc(Br)cc1	ZINC000001043943	553901286	/nfs/dbraw/zinc/90/12/86/553901286.db2.gz	DIYPUVSHRBGZEP-INIZCTEOSA-N	-1	0	450.082	4.178	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2F)nc1C	ZINC000001152937	553917546	/nfs/dbraw/zinc/91/75/46/553917546.db2.gz	SWMLKQUIDDCSBG-GOSISDBHSA-N	-1	0	466.490	4.469	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000001481173	553977371	/nfs/dbraw/zinc/97/73/71/553977371.db2.gz	VCODQJJJDRLCLA-LJQANCHMSA-N	-1	0	494.525	4.038	50	30		JIEARM
Cc1cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c([O-])c([N+](=O)[O-])c1	ZINC000001839007	553994149	/nfs/dbraw/zinc/99/41/49/553994149.db2.gz	YETOJGQDBDHSQC-BUVRLJJBSA-N	-1	0	450.520	4.383	50	30		JIEARM
COc1cc(C=Nn2c(C(F)(F)Cl)n[n-]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000002791998	554347441	/nfs/dbraw/zinc/34/74/41/554347441.db2.gz	HKNOQYDLDNZSHY-LSFURLLWSA-N	-1	0	469.857	4.233	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	ZINC000006143919	554509524	/nfs/dbraw/zinc/50/95/24/554509524.db2.gz	DWZPACBLCPFHCO-INIZCTEOSA-N	-1	0	456.867	4.191	50	30		JIEARM
COc1c(Br)cc(Br)cc1C=NNc1nnc2c3ccccc3nc-2[n-]1	ZINC000008386448	554569384	/nfs/dbraw/zinc/56/93/84/554569384.db2.gz	SRTWXRNCBVLUOG-DNTJNYDQSA-N	-1	0	476.132	4.486	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000008816714	554698800	/nfs/dbraw/zinc/69/88/00/554698800.db2.gz	QNVBEJMESCEMAY-IBGZPJMESA-N	-1	0	480.502	4.325	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000008861977	554759375	/nfs/dbraw/zinc/75/93/75/554759375.db2.gz	HRZUVCSFCKOBHI-OAQYLSRUSA-N	-1	0	458.426	4.299	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000008894875	554784463	/nfs/dbraw/zinc/78/44/63/554784463.db2.gz	BSKGBQOPRFSULS-JOCHJYFZSA-N	-1	0	474.469	4.117	50	30		JIEARM
COc1ccccc1NC(=O)C1=C(C)N(c2cccc(C(=O)[O-])c2)C(=O)N[C@H]1c1ccc(C#N)cc1	ZINC000009218955	554987697	/nfs/dbraw/zinc/98/76/97/554987697.db2.gz	ZNZOOXWZCIXENG-DEOSSOPVSA-N	-1	0	482.496	4.449	50	30		JIEARM
N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2C(=O)[O-])CC1	ZINC000032961668	556578733	/nfs/dbraw/zinc/57/87/33/556578733.db2.gz	UNVMVXMXFXVBMR-UHFFFAOYSA-N	-1	0	496.633	4.269	50	30		JIEARM
C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	ZINC000072191535	569699968	/nfs/dbraw/zinc/69/99/68/569699968.db2.gz	GXMWKYQICCAQSN-OAQYLSRUSA-N	-1	0	493.589	4.020	50	30		JIEARM
C#CCOc1ccc([C@H](CC(=O)OC)c2c(=O)c(O)c([O-])c3c(O)cc(-c4ccccc4)oc2-3)cc1	ZINC000096222805	569739854	/nfs/dbraw/zinc/73/98/54/569739854.db2.gz	LPTMFBQHYZMNMQ-IBGZPJMESA-N	-1	0	486.476	4.284	50	30	biogenic	JIEARM
COc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2CC(C)C)cc1	ZINC000097466928	569745250	/nfs/dbraw/zinc/74/52/50/569745250.db2.gz	UNQYSGLTEVFWME-RSOZMKCKSA-N	-1	0	470.547	4.427	50	30		JIEARM
C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OCC	ZINC000100323432	569757408	/nfs/dbraw/zinc/75/74/08/569757408.db2.gz	WHJNYPJBINLSIP-AULJNTNUSA-N	-1	0	450.516	4.419	50	30		JIEARM
Cc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(=O)[O-])cc3)c3ccccc3C2=O)cc1C	ZINC000100919212	569775894	/nfs/dbraw/zinc/77/58/94/569775894.db2.gz	YXXPFFCKLMYWLT-QYQHSDTDSA-N	-1	0	460.511	4.372	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Br)cc1	ZINC000101062645	569780923	/nfs/dbraw/zinc/78/09/23/569780923.db2.gz	ZLSYYNNEFYWWKO-UYTDBDHRSA-N	-1	0	486.303	4.440	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101287878	569789709	/nfs/dbraw/zinc/78/97/09/569789709.db2.gz	ZPCQBXDRMGDCMD-MRJHHRETSA-N	-1	0	461.430	4.082	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101287873	569789743	/nfs/dbraw/zinc/78/97/43/569789743.db2.gz	ZPCQBXDRMGDCMD-JBCNATCCSA-N	-1	0	461.430	4.082	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000102933412	569829062	/nfs/dbraw/zinc/82/90/62/569829062.db2.gz	RXDQYHAILVDUTM-HVESIFNPSA-N	-1	0	497.485	4.064	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccccc2OCC(=O)[O-])C1=O	ZINC000103667818	569837034	/nfs/dbraw/zinc/83/70/34/569837034.db2.gz	BNRGYZKBNZTIQH-CPNJWEJPSA-N	-1	0	469.515	4.092	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000104114646	569841000	/nfs/dbraw/zinc/84/10/00/569841000.db2.gz	ARKYJYCAOOICCC-JBCNATCCSA-N	-1	0	458.426	4.228	50	30		JIEARM
[O-]c1c(Br)cc(CN=NC(=S)NCc2ccccc2)c(O)c1Br	ZINC000252477009	570081539	/nfs/dbraw/zinc/08/15/39/570081539.db2.gz	GNMWTBRERIRFAT-UHFFFAOYSA-N	-1	0	459.163	4.032	50	30		JIEARM
COc1ccc(N=C2S/C(=C\c3cc(Br)ccc3OCC(=O)[O-])C(=O)N2C)cc1	ZINC000252613393	570086288	/nfs/dbraw/zinc/08/62/88/570086288.db2.gz	JASJXSBTKIDXIK-NFFGIOBBSA-N	-1	0	477.336	4.155	50	30		JIEARM
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCCCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000252679183	570094178	/nfs/dbraw/zinc/09/41/78/570094178.db2.gz	JDITZWADFKGZGB-QQVLOQFUSA-N	-1	0	484.637	4.057	50	30		JIEARM
CC[C@H](C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533330	570103288	/nfs/dbraw/zinc/10/32/88/570103288.db2.gz	HXJDIWPGVZIJFH-ZRGXOSKBSA-N	-1	0	474.642	4.298	50	30		JIEARM
C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)Nc4cccc(C(=O)[O-])c4)c3)sc2C1	ZINC000003621101	194341958	/nfs/dbraw/zinc/34/19/58/194341958.db2.gz	HETVTOOYSHCQGK-AWEZNQCLSA-N	-1	0	495.582	4.496	50	30		JIEARM
O=c1c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000008398147	194441338	/nfs/dbraw/zinc/44/13/38/194441338.db2.gz	LASUFFTVAQEEBY-GFMRDNFCSA-N	-1	0	464.825	4.375	50	30		JIEARM
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000096279688	130024170	/nfs/dbraw/zinc/02/41/70/130024170.db2.gz	PKCUYSMZECYVQR-ZSEKCTLFSA-N	-1	0	484.530	4.295	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000102368991	130123168	/nfs/dbraw/zinc/12/31/68/130123168.db2.gz	SGBGKKVQVKTXNR-LFVOPCPISA-N	-1	0	480.502	4.168	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000102658842	130233856	/nfs/dbraw/zinc/23/38/56/130233856.db2.gz	RZINGSRDMVOGCV-GHNGSUTGSA-N	-1	0	454.891	4.194	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)nc1C	ZINC000102705715	130251536	/nfs/dbraw/zinc/25/15/36/130251536.db2.gz	RXSQDQZUQVIWPA-WOOAAIBNSA-N	-1	0	478.526	4.263	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1OC	ZINC000102717340	130263659	/nfs/dbraw/zinc/26/36/59/130263659.db2.gz	WGXXJEDJRYKHMI-YDJIHCHBSA-N	-1	0	499.317	4.389	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000102799244	130307482	/nfs/dbraw/zinc/30/74/82/130307482.db2.gz	BKEBQMLOEUAVJD-WOOAAIBNSA-N	-1	0	496.516	4.321	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000102805106	130312202	/nfs/dbraw/zinc/31/22/02/130312202.db2.gz	CAKDRWWWUWBXCF-LFVOPCPISA-N	-1	0	469.291	4.380	50	30		JIEARM
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl	ZINC000033449125	518317333	/nfs/dbraw/zinc/31/73/33/518317333.db2.gz	SUKYZVOYCMSNOL-DHDCSXOGSA-N	-1	0	473.268	4.299	50	30		JIEARM
C#CCOc1ccc(Br)cc1C=C1SC(Nc2cccc(C(=O)[O-])c2)=NC1=O	ZINC000002972384	518322109	/nfs/dbraw/zinc/32/21/09/518322109.db2.gz	MSTIKYZCPIWRTO-BOPFTXTBSA-N	-1	0	457.305	4.242	50	30		JIEARM
C=CCN1c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3OC)cc2OCC(C)(C)C1=O	ZINC000009167209	518875975	/nfs/dbraw/zinc/87/59/75/518875975.db2.gz	ZRRNLVFDUDEMFK-UHFFFAOYSA-N	-1	0	450.944	4.087	50	30		JIEARM
C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OC	ZINC000009260067	519002541	/nfs/dbraw/zinc/00/25/41/519002541.db2.gz	DHYPMGPBIWGHJE-BOPFTXTBSA-N	-1	0	485.334	4.251	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccco2)cc1	ZINC000009302105	520330992	/nfs/dbraw/zinc/33/09/92/520330992.db2.gz	BPUQCDUNUUGUDN-SFHVURJKSA-N	-1	0	482.514	4.403	50	30		JIEARM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(CC)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000016447565	520776791	/nfs/dbraw/zinc/77/67/91/520776791.db2.gz	AANALTRGOOHFCW-AEFFLSMTSA-N	-1	0	450.491	4.266	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C	ZINC000009175732	521611838	/nfs/dbraw/zinc/61/18/38/521611838.db2.gz	HMPCCSGNXPIVOO-LJQANCHMSA-N	-1	0	493.541	4.123	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1	ZINC000009124660	522162705	/nfs/dbraw/zinc/16/27/05/522162705.db2.gz	RBAKUQOKKHKIOS-RNODOKPDSA-N	-1	0	476.510	4.036	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Br)c2)cc1	ZINC000009045307	523571560	/nfs/dbraw/zinc/57/15/60/523571560.db2.gz	UJBRJLPWHNZZJM-SFHVURJKSA-N	-1	0	466.291	4.031	50	30		JIEARM
Cc1cccc(O)c1/N=C/c1cc(I)cc(I)c1[O-]	ZINC000015133684	524703587	/nfs/dbraw/zinc/70/35/87/524703587.db2.gz	QIWJFBKZCGAAEV-REZTVBANSA-N	-1	0	479.055	4.366	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(Cl)cc2)s1	ZINC000009459184	526354855	/nfs/dbraw/zinc/35/48/55/526354855.db2.gz	RSHYBJPLHZCPNP-GOSISDBHSA-N	-1	0	469.906	4.054	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1Cl	ZINC000022146161	527578857	/nfs/dbraw/zinc/57/88/57/527578857.db2.gz	WICQMCYQDPPHMP-HXUWFJFHSA-N	-1	0	472.881	4.472	50	30		JIEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102368985	534968709	/nfs/dbraw/zinc/96/87/09/534968709.db2.gz	ZYEQYIXXOIKOTK-MOBKVPTQSA-N	-1	0	459.458	4.403	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2cccnc2)nc1C	ZINC000000702674	553761297	/nfs/dbraw/zinc/76/12/97/553761297.db2.gz	KKYRIENAFXQNJP-GOSISDBHSA-N	-1	0	481.505	4.254	50	30		JIEARM
C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC	ZINC000002155820	554072158	/nfs/dbraw/zinc/07/21/58/554072158.db2.gz	AFYOKAFVQWRUNB-FRYIGISESA-N	-1	0	456.907	4.293	50	30		JIEARM
[O-]c1c(Br)cc(Br)cc1C=NN1C(=S)N=NC1c1ccc(F)cc1	ZINC000002381219	554175570	/nfs/dbraw/zinc/17/55/70/554175570.db2.gz	DRCOJHGLZFTRKJ-FBCYGCLPSA-N	-1	0	472.137	4.486	50	30		JIEARM
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000002885153	554406013	/nfs/dbraw/zinc/40/60/13/554406013.db2.gz	KTNLHXBJXJVWQQ-UHFFFAOYSA-N	-1	0	469.950	4.309	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000008896057	554785594	/nfs/dbraw/zinc/78/55/94/554785594.db2.gz	MZIMHMJZZAGSLF-OAQYLSRUSA-N	-1	0	463.446	4.463	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2F)nc1C	ZINC000008984660	554848362	/nfs/dbraw/zinc/84/83/62/554848362.db2.gz	FAQZTVJKEDQSKO-IBGZPJMESA-N	-1	0	496.516	4.477	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000008988144	554850550	/nfs/dbraw/zinc/85/05/50/554850550.db2.gz	SCUBYJMOQGSQEN-QGZVFWFLSA-N	-1	0	468.487	4.013	50	30		JIEARM
C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1	ZINC000009324554	555096983	/nfs/dbraw/zinc/09/69/83/555096983.db2.gz	RJZVKKSSCWIACT-OAQYLSRUSA-N	-1	0	476.510	4.262	50	30		JIEARM
O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)NC1=O	ZINC000009463951	555234980	/nfs/dbraw/zinc/23/49/80/555234980.db2.gz	GPIYXRPTGOTLRF-HGQHNSGJSA-N	-1	0	489.553	4.241	50	30		JIEARM
COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000013571413	555510029	/nfs/dbraw/zinc/51/00/29/555510029.db2.gz	RVPJZOQAMUDKDZ-FQEVSTJZSA-N	-1	0	454.866	4.437	50	30		JIEARM
COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1	ZINC000013729020	555602246	/nfs/dbraw/zinc/60/22/46/555602246.db2.gz	QRFWRWXTOPWCSI-QGZVFWFLSA-N	-1	0	455.492	4.055	50	30		JIEARM
CCC(=O)Nc1cc(Oc2ccc(NC(C)=O)cc2)c(C)cc1NC(=NC(=O)OC)[N-]C(=O)OC	ZINC000096593856	569742234	/nfs/dbraw/zinc/74/22/34/569742234.db2.gz	UNSNKGKPUBNKTA-UHFFFAOYSA-N	-1	0	485.497	4.189	50	30		JIEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(CO)c1	ZINC000100149623	569754032	/nfs/dbraw/zinc/75/40/32/569754032.db2.gz	GSDOMGQLINCTKW-HKOYGPOVSA-N	-1	0	470.352	4.256	50	30		JIEARM
CCCCCCCC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000100229599	569755959	/nfs/dbraw/zinc/75/59/59/569755959.db2.gz	FSFAUGZXBGIJDJ-QHCPKHFHSA-N	-1	0	452.551	4.455	50	30		JIEARM
CC/N=C1\S/C(=C/c2cc(Br)c([O-])c(I)c2)C(=O)N1CC	ZINC000100249010	569756205	/nfs/dbraw/zinc/75/62/05/569756205.db2.gz	UHNOEAWYEDYUCB-LNUOCBTKSA-N	-1	0	481.153	4.071	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)n2)cc1	ZINC000100555130	569764420	/nfs/dbraw/zinc/76/44/20/569764420.db2.gz	NXLQOMUXTQZJLR-NQIIRXRSSA-N	-1	0	493.976	4.429	50	30		JIEARM
Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)c(C)c1	ZINC000100822386	569771564	/nfs/dbraw/zinc/77/15/64/569771564.db2.gz	RUWHEBZPTCVEMQ-MEFGMAGPSA-N	-1	0	460.511	4.372	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Br)cc2)s1	ZINC000101069989	569781140	/nfs/dbraw/zinc/78/11/40/569781140.db2.gz	QCFSUDASMXLXEX-MRPLLJTBSA-N	-1	0	462.350	4.297	50	30		JIEARM
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCC(=O)[O-])CC(=O)O4)C2=O)cc1	ZINC000217848827	569881837	/nfs/dbraw/zinc/88/18/37/569881837.db2.gz	OMYOEXNJJCVBQO-ZIHVZMLCSA-N	-1	0	472.449	4.216	50	30	biogenic	JIEARM
COc1cc(/C=C2/SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc(OC)c1OC	ZINC000252627990	570088857	/nfs/dbraw/zinc/08/88/57/570088857.db2.gz	SFSBMZQXDJOBRE-HAPQTGPLSA-N	-1	0	462.911	4.298	50	30		JIEARM
COc1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3[O-])nc(Nc3ccccc3)[nH]2)cc1	ZINC000252629636	570089138	/nfs/dbraw/zinc/08/91/38/570089138.db2.gz	UKPSNGZENCVVKE-UHFFFAOYSA-N	-1	0	472.465	4.427	50	30		JIEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000102674050	130236009	/nfs/dbraw/zinc/23/60/09/130236009.db2.gz	LMUUSAYYUAWVSM-QPAAHAPSSA-N	-1	0	463.471	4.001	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102692874	130239746	/nfs/dbraw/zinc/23/97/46/130239746.db2.gz	MUQNEGYJTLQBIH-YDJIHCHBSA-N	-1	0	482.876	4.058	50	30		JIEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102696057	130242394	/nfs/dbraw/zinc/24/23/94/130242394.db2.gz	JHUNWJOGIWINBY-NHFXJNLRSA-N	-1	0	454.866	4.280	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)nc1C	ZINC000102697317	130243609	/nfs/dbraw/zinc/24/36/09/130243609.db2.gz	DAAFSLBYPUFKGJ-HVESIFNPSA-N	-1	0	452.488	4.074	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000102710071	130256273	/nfs/dbraw/zinc/25/62/73/130256273.db2.gz	SYMPKMXNVKNAPM-LFVOPCPISA-N	-1	0	469.291	4.380	50	30		JIEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102711929	130258557	/nfs/dbraw/zinc/25/85/57/130258557.db2.gz	CGBWVACPUMNQDT-NHFXJNLRSA-N	-1	0	499.317	4.389	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2cccs2)nc1C	ZINC000102721413	130266954	/nfs/dbraw/zinc/26/69/54/130266954.db2.gz	QWBZQQCTIUHMMI-GROYHEBESA-N	-1	0	484.555	4.325	50	30		JIEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102733644	130278032	/nfs/dbraw/zinc/27/80/32/130278032.db2.gz	SOUOIDDSMLMXSA-YDJIHCHBSA-N	-1	0	454.866	4.280	50	30		JIEARM
COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102734280	130278828	/nfs/dbraw/zinc/27/88/28/130278828.db2.gz	VQOOOGQPENMAKJ-AYWGPLOBSA-N	-1	0	478.501	4.414	50	30		JIEARM
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000014133465	519183782	/nfs/dbraw/zinc/18/37/82/519183782.db2.gz	JJWNPFXNLIMZHE-UHFFFAOYSA-N	-1	0	452.536	4.089	50	30		JIEARM
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000009993289	521267105	/nfs/dbraw/zinc/26/71/05/521267105.db2.gz	JEDBKUVQIXKJPX-QFIPXVFZSA-N	-1	0	455.482	4.448	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3)[C@@H]2c2ccco2)nc1C	ZINC000009184922	521611949	/nfs/dbraw/zinc/61/19/49/521611949.db2.gz	RULCSNCFWJFEDD-SFHVURJKSA-N	-1	0	482.514	4.403	50	30		JIEARM
CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)CC1	ZINC000020663700	523906811	/nfs/dbraw/zinc/90/68/11/523906811.db2.gz	YOBJEZLNPKVTRJ-MTJSOVHGSA-N	-1	0	469.335	4.265	50	30		JIEARM
COc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(C#N)cc2)c1	ZINC000005941348	524646563	/nfs/dbraw/zinc/64/65/63/524646563.db2.gz	PRLHBNHGLBQEOS-UHFFFAOYSA-N	-1	0	471.922	4.039	50	30		JIEARM
Cc1c(C=CC(=O)C(F)(F)F)n2ccccc2c1C(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000003193897	525514782	/nfs/dbraw/zinc/51/47/82/525514782.db2.gz	WOFOTXHAVLLRLC-ZHACJKMWSA-N	-1	0	450.438	4.394	50	30		JIEARM
N#Cc1c(=O)[n-]c(SCC(=O)Nc2nnc(SCc3ccccc3)s2)nc1-c1ccccc1	ZINC000012407567	526517760	/nfs/dbraw/zinc/51/77/60/526517760.db2.gz	JLAAJZVOYBBCFR-UHFFFAOYSA-N	-1	0	492.611	4.183	50	30		JIEARM
O=C([O-])C[C@H]1S/C(=N/N=C/c2c(OCc3ccccc3Cl)ccc3ccccc32)NC1=O	ZINC000009762871	527637370	/nfs/dbraw/zinc/63/73/70/527637370.db2.gz	OOMHVLHYWTUDTL-GZQNEBGJSA-N	-1	0	467.934	4.468	50	30		JIEARM
O=C([O-])C[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)NC1=O	ZINC000009763113	527637948	/nfs/dbraw/zinc/63/79/48/527637948.db2.gz	SMGVDKWLPWPDJJ-HGFPGGDJSA-N	-1	0	496.770	4.078	50	30		JIEARM
CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)cc1	ZINC000000944499	553878706	/nfs/dbraw/zinc/87/87/06/553878706.db2.gz	OQGQFSTZZPLSSR-HPNDGRJYSA-N	-1	0	460.511	4.318	50	30		JIEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nn1c(COc2ccccc2)nc2ccccc2c1=O	ZINC000002368259	554168805	/nfs/dbraw/zinc/16/88/05/554168805.db2.gz	VJSGVLHTZSUIPJ-JVWAILMASA-N	-1	0	451.486	4.057	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1	ZINC000006458938	554541929	/nfs/dbraw/zinc/54/19/29/554541929.db2.gz	CRBZQGRYJNMISR-QFIPXVFZSA-N	-1	0	471.481	4.066	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1	ZINC000006458936	554541947	/nfs/dbraw/zinc/54/19/47/554541947.db2.gz	QNGRWUBZEBOGJE-FHWWYNCCSA-N	-1	0	479.529	4.327	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC	ZINC000006459014	554542140	/nfs/dbraw/zinc/54/21/40/554542140.db2.gz	BTNZWTJRMDAFSI-QFIPXVFZSA-N	-1	0	471.481	4.066	50	30		JIEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000006499084	554546877	/nfs/dbraw/zinc/54/68/77/554546877.db2.gz	TUYNTUDTTUOBSW-HSZRJFAPSA-N	-1	0	494.500	4.190	50	30		JIEARM
O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000008385416	554568591	/nfs/dbraw/zinc/56/85/91/554568591.db2.gz	UUBYXALKKZYCPH-FQEVSTJZSA-N	-1	0	463.377	4.425	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccs2)nc1C	ZINC000008779356	554676543	/nfs/dbraw/zinc/67/65/43/554676543.db2.gz	WKVZVRYBMHMPMS-HNNXBMFYSA-N	-1	0	458.517	4.374	50	30		JIEARM
C/N=C1/S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1	ZINC000008867190	554760869	/nfs/dbraw/zinc/76/08/69/554760869.db2.gz	KYKQBBYYYKKFAJ-TZBHCYISSA-N	-1	0	483.880	4.016	50	30		JIEARM
[O-]c1c(Cl)cc(Br)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1	ZINC000008872010	554768092	/nfs/dbraw/zinc/76/80/92/554768092.db2.gz	PDCGQRPJWRPGAV-YDZHTSKRSA-N	-1	0	494.825	4.420	50	30		JIEARM
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O	ZINC000009258972	555034250	/nfs/dbraw/zinc/03/42/50/555034250.db2.gz	NSBOEJCAKDRGEY-WOJGMQOQSA-N	-1	0	457.891	4.295	50	30		JIEARM
O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000013638629	555546143	/nfs/dbraw/zinc/54/61/43/555546143.db2.gz	VJDHMSBUUMJOHN-VAPWKZFCSA-N	-1	0	464.322	4.298	50	30		JIEARM
N#Cc1ccccc1COc1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1Br	ZINC000010060006	555611782	/nfs/dbraw/zinc/61/17/82/555611782.db2.gz	OUVJTGTZYZRKCZ-UDWIEESQSA-N	-1	0	474.314	4.361	50	30		JIEARM
O=C1Nc2ccccc2C1=N[N-]c1nc(Nc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1	ZINC000020073073	555628255	/nfs/dbraw/zinc/62/82/55/555628255.db2.gz	DYSBBNDIZQNCAE-UHFFFAOYSA-N	-1	0	467.449	4.035	50	30		JIEARM
O=C([O-])c1ccc(CSc2nc3n(n2)[C@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)CCCC2=N3)cc1	ZINC000020134285	555658755	/nfs/dbraw/zinc/65/87/55/555658755.db2.gz	JKLCVDTUNUNYNW-HXUWFJFHSA-N	-1	0	477.502	4.199	50	30		JIEARM
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OCc1cccc2ccccc21	ZINC000015857566	556025203	/nfs/dbraw/zinc/02/52/03/556025203.db2.gz	PDOPIVJXQOHSMH-RVWJGDDESA-N	-1	0	477.542	4.214	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4nccs4)c3=O)n2)cc1	ZINC000016672252	556150095	/nfs/dbraw/zinc/15/00/95/556150095.db2.gz	PPLCXMWREFRCPQ-NCELDCMTSA-N	-1	0	460.544	4.494	50	30		JIEARM
CCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)CC1	ZINC000038140894	563131227	/nfs/dbraw/zinc/13/12/27/563131227.db2.gz	BBLUXZZGWWNAQT-UHFFFAOYSA-N	-1	0	459.562	4.258	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000101287505	569789498	/nfs/dbraw/zinc/78/94/98/569789498.db2.gz	REWXRPDEUQBPMU-LFVOPCPISA-N	-1	0	463.471	4.242	50	30		JIEARM
CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H]2c2ccc(C(=O)[O-])cc2)C1	ZINC000044859239	569839579	/nfs/dbraw/zinc/83/95/79/569839579.db2.gz	AWGYIBSRXGDAPH-QFIPXVFZSA-N	-1	0	456.502	4.492	50	30		JIEARM
COC(=O)C[C@@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2	ZINC000218110260	569882741	/nfs/dbraw/zinc/88/27/41/569882741.db2.gz	OJEVINCSFPLQBQ-JHHOAVTDSA-N	-1	0	491.496	4.124	50	30	biogenic	JIEARM
[O-]c1c(Br)cc(C=NN2C(=S)N=NC2c2ccccc2)cc1Br	ZINC000252599268	570084916	/nfs/dbraw/zinc/08/49/16/570084916.db2.gz	DHUMZMCCYVOXHN-UHFFFAOYSA-N	-1	0	454.147	4.347	50	30		JIEARM
[O-]c1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1	ZINC000252617892	570086878	/nfs/dbraw/zinc/08/68/78/570086878.db2.gz	LAPHMWTWFSTLJL-UHFFFAOYSA-N	-1	0	494.825	4.420	50	30		JIEARM
Cc1cccc2c3nnc(N=NCc4cc(Br)cc(Br)c4[O-])nc3[nH]c21	ZINC000252621774	570087430	/nfs/dbraw/zinc/08/74/30/570087430.db2.gz	NGLCXXSVNNILTC-UHFFFAOYSA-N	-1	0	476.132	4.491	50	30		JIEARM
CC(C)C[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253534135	570103380	/nfs/dbraw/zinc/10/33/80/570103380.db2.gz	ZPRGIUGLNRKULE-FFCNZZPFSA-N	-1	0	474.642	4.298	50	30		JIEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000102604464	130221516	/nfs/dbraw/zinc/22/15/16/130221516.db2.gz	LMUUSAYYUAWVSM-GHZOWXKBSA-N	-1	0	463.471	4.001	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102705327	130251233	/nfs/dbraw/zinc/25/12/33/130251233.db2.gz	KLZSJFRPTIXXSO-WOOAAIBNSA-N	-1	0	452.850	4.049	50	30		JIEARM
CCOc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	ZINC000102717092	130263317	/nfs/dbraw/zinc/26/33/17/130263317.db2.gz	BNCAAOBMZXAZJL-GROYHEBESA-N	-1	0	484.555	4.325	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccccc2F)nc1C	ZINC000102722904	130267950	/nfs/dbraw/zinc/26/79/50/130267950.db2.gz	PSDGCVDFHJKLAE-WOOAAIBNSA-N	-1	0	496.516	4.402	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2cccc(O)c2)no1	ZINC000102803399	130311455	/nfs/dbraw/zinc/31/14/55/130311455.db2.gz	YVZPIUQBWLFPDN-SELCWUDQSA-N	-1	0	455.264	4.077	50	30		JIEARM
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000102876480	130348670	/nfs/dbraw/zinc/34/86/70/130348670.db2.gz	JGSBXFWLUSYWMG-OXTHERODSA-N	-1	0	470.437	4.476	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102881173	130357571	/nfs/dbraw/zinc/35/75/71/130357571.db2.gz	UNXWWEVPUZHXHK-LFVOPCPISA-N	-1	0	465.487	4.466	50	30		JIEARM
C#CCOc1c(CC=C)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC	ZINC000015013096	518314378	/nfs/dbraw/zinc/31/43/78/518314378.db2.gz	ZLVUTIZQWRUNFC-UNOMPAQXSA-N	-1	0	464.905	4.064	50	30		JIEARM
C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2cccnc2)nc1C	ZINC000016805473	518978875	/nfs/dbraw/zinc/97/88/75/518978875.db2.gz	ZLNUFVYLQMTZPN-IBGZPJMESA-N	-1	0	493.516	4.420	50	30		JIEARM
C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1OCC	ZINC000015822791	519001962	/nfs/dbraw/zinc/00/19/62/519001962.db2.gz	MZGIOLYCTCQHAO-UVTDQMKNSA-N	-1	0	489.297	4.218	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009234705	519024277	/nfs/dbraw/zinc/02/42/77/519024277.db2.gz	DIUKSYHDJQMNLS-LJQANCHMSA-N	-1	0	463.471	4.399	50	30		JIEARM
C=CCSc1nnc2c(n1)O[C@@H](c1cc(OCC)c([O-])c([N+](=O)[O-])c1)Nc1ccccc1-2	ZINC000015016317	519092561	/nfs/dbraw/zinc/09/25/61/519092561.db2.gz	ZDBAFUIZTULTSK-IBGZPJMESA-N	-1	0	453.480	4.332	50	30		JIEARM
C=CCc1cc(/C=C2\NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000033334295	519126689	/nfs/dbraw/zinc/12/66/89/519126689.db2.gz	VXCVAVSWQGYCGY-MOSHPQCFSA-N	-1	0	450.491	4.004	50	30		JIEARM
CCCCCCCC(=O)N1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002307640	519964114	/nfs/dbraw/zinc/96/41/14/519964114.db2.gz	UQIWPQBPZJNIPN-NRFANRHFSA-N	-1	0	451.523	4.428	50	30		JIEARM
COc1cc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2F)cc(OC)c1OC	ZINC000009330968	521901196	/nfs/dbraw/zinc/90/11/96/521901196.db2.gz	KBYCKAQJJQAYBM-ZVBGSRNCSA-N	-1	0	467.320	4.417	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000009360927	522423589	/nfs/dbraw/zinc/42/35/89/522423589.db2.gz	CWYWDZRJOXNYDU-LJQANCHMSA-N	-1	0	494.525	4.038	50	30		JIEARM
CC[C@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[n-]1)C(=O)Nc1cccc(C(C)=O)c1	ZINC000006016518	522923400	/nfs/dbraw/zinc/92/34/00/522923400.db2.gz	UNAFKZLBLWRTQK-FQEVSTJZSA-N	-1	0	462.531	4.029	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)n2)cc1	ZINC000013942606	523164517	/nfs/dbraw/zinc/16/45/17/523164517.db2.gz	HEXCUYZXGUKUMU-NRSPTQNISA-N	-1	0	493.976	4.220	50	30		JIEARM
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cc(Cl)cc(Cl)c1	ZINC000013661414	523706762	/nfs/dbraw/zinc/70/67/62/523706762.db2.gz	ISBKISPBYJNBKA-GUYLDNPGSA-N	-1	0	452.319	4.282	50	30		JIEARM
Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)S2)c1	ZINC000009311184	524359941	/nfs/dbraw/zinc/35/99/41/524359941.db2.gz	JTZMQJPPODAYQC-NVNXTCNLSA-N	-1	0	495.298	4.413	50	30		JIEARM
COc1ccc(N2CCN(Cc3c4c(c(C)cc3[O-])C(=O)/C(=C/c3cccnc3)O4)CC2)cc1	ZINC000041585685	524425951	/nfs/dbraw/zinc/42/59/51/524425951.db2.gz	ZBGZKXMEYOSURR-IWIPYMOSSA-N	-1	0	457.530	4.043	50	30		JIEARM
C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)c3)sc2C1	ZINC000004529192	524721671	/nfs/dbraw/zinc/72/16/71/524721671.db2.gz	SFVJQNFBCQZZHQ-CQSZACIVSA-N	-1	0	495.582	4.496	50	30		JIEARM
CCCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102896299	535327395	/nfs/dbraw/zinc/32/73/95/535327395.db2.gz	UGFIIQNSWGPVGX-MRJHHRETSA-N	-1	0	452.463	4.390	50	30		JIEARM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)c1	ZINC000102690510	537074151	/nfs/dbraw/zinc/07/41/51/537074151.db2.gz	WINUWBJRISWKPH-LFVOPCPISA-N	-1	0	469.291	4.380	50	30		JIEARM
N#Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)[O-])cc3)c2)sc2c1CCCC2	ZINC000002849675	554377939	/nfs/dbraw/zinc/37/79/39/554377939.db2.gz	GYKLQZOUNYFRKC-UHFFFAOYSA-N	-1	0	481.555	4.250	50	30		JIEARM
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O	ZINC000006458913	554541867	/nfs/dbraw/zinc/54/18/67/554541867.db2.gz	GSWFSOVQZNFZQT-NRFANRHFSA-N	-1	0	473.909	4.278	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OCC(=O)[O-])cc2)C1=O	ZINC000008436881	554587977	/nfs/dbraw/zinc/58/79/77/554587977.db2.gz	FXHFRBKFLUWUBY-BOPFTXTBSA-N	-1	0	459.907	4.347	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccs2)cc1	ZINC000008779349	554676618	/nfs/dbraw/zinc/67/66/18/554676618.db2.gz	OVHNGVIOPIGFMF-QGZVFWFLSA-N	-1	0	484.555	4.481	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1Cl	ZINC000013571328	555509555	/nfs/dbraw/zinc/50/95/55/555509555.db2.gz	MAHBKDFSTMGUEF-FQEVSTJZSA-N	-1	0	484.892	4.445	50	30		JIEARM
CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OCc1cccc2ccccc21	ZINC000015857563	556025199	/nfs/dbraw/zinc/02/51/99/556025199.db2.gz	PDOPIVJXQOHSMH-MNVTYAKESA-N	-1	0	477.542	4.214	50	30		JIEARM
COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1	ZINC000032682233	556470197	/nfs/dbraw/zinc/47/01/97/556470197.db2.gz	DJBVLTVGTOIFEH-SFHVURJKSA-N	-1	0	460.515	4.171	50	30		JIEARM
CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCC(=O)[O-])C2=C1CCCC2=O	ZINC000008461840	569591860	/nfs/dbraw/zinc/59/18/60/569591860.db2.gz	ADAUAVVRTHYGGG-UHFFFAOYSA-N	-1	0	474.351	4.346	50	30		JIEARM
COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Br)c1O	ZINC000034713713	569651465	/nfs/dbraw/zinc/65/14/65/569651465.db2.gz	SCNRARAAAXPBPU-IMLXPYHXSA-N	-1	0	463.309	4.095	50	30		JIEARM
COc1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc([N+](=O)[O-])c1[O-]	ZINC000037345764	569783250	/nfs/dbraw/zinc/78/32/50/569783250.db2.gz	WAVQLBCRMVGYQD-ZVHZXABRSA-N	-1	0	472.465	4.427	50	30		JIEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(C)C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252678330	570094157	/nfs/dbraw/zinc/09/41/57/570094157.db2.gz	DXDKYFIPLDXNTI-TWGPGLSKSA-N	-1	0	498.664	4.302	50	30		JIEARM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252679214	570094230	/nfs/dbraw/zinc/09/42/30/570094230.db2.gz	JNVAHMSLSQXLSL-TYORUWTHSA-N	-1	0	472.626	4.148	50	30		JIEARM
CC(C)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-]	ZINC000253499334	570100811	/nfs/dbraw/zinc/10/08/11/570100811.db2.gz	FFOFTYSLCWUXBX-SDRGBJROSA-N	-1	0	487.637	4.436	50	30		JIEARM
CC(C)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-]	ZINC000253499331	570100913	/nfs/dbraw/zinc/10/09/13/570100913.db2.gz	FFOFTYSLCWUXBX-NOYTYSMISA-N	-1	0	487.637	4.436	50	30		JIEARM
CC[C@H](C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533329	570103333	/nfs/dbraw/zinc/10/33/33/570103333.db2.gz	HXJDIWPGVZIJFH-VLXBCTRJSA-N	-1	0	474.642	4.298	50	30		JIEARM
Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)c(C)c1	ZINC000000944511	193988556	/nfs/dbraw/zinc/98/85/56/193988556.db2.gz	RUWHEBZPTCVEMQ-SZXQPVLSSA-N	-1	0	460.511	4.372	50	30		JIEARM
Cc1cc(Cl)c(S(=O)(=O)[N-]c2ccc(C#N)cc2)cc1OCC(=O)NC1CCCCC1	ZINC000001116022	194030021	/nfs/dbraw/zinc/03/00/21/194030021.db2.gz	NYXYNWOFXXUWAU-UHFFFAOYSA-N	-1	0	461.971	4.149	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000102658840	130233796	/nfs/dbraw/zinc/23/37/96/130233796.db2.gz	RZINGSRDMVOGCV-SELCWUDQSA-N	-1	0	454.891	4.194	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000102704989	130250135	/nfs/dbraw/zinc/25/01/35/130250135.db2.gz	QRFAWCPNXWGYQQ-LFVOPCPISA-N	-1	0	478.526	4.181	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccs2)nc1C	ZINC000102711578	130258229	/nfs/dbraw/zinc/25/82/29/130258229.db2.gz	NDNDIXCMQRNAEN-IDTYTIONSA-N	-1	0	458.517	4.217	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccccc2F)nc1C	ZINC000102722407	130267412	/nfs/dbraw/zinc/26/74/12/130267412.db2.gz	MKIWQWFCUXOVFH-GHNGSUTGSA-N	-1	0	466.490	4.312	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccs2)nc1C	ZINC000102726666	130271214	/nfs/dbraw/zinc/27/12/14/130271214.db2.gz	OXARCYNSLOEVDY-DPEHCCBOSA-N	-1	0	458.492	4.065	50	30		JIEARM
COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(Cl)c1	ZINC000102736363	130280493	/nfs/dbraw/zinc/28/04/93/130280493.db2.gz	PWEBUZBFEMOVOT-HVESIFNPSA-N	-1	0	459.886	4.274	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102881172	130357433	/nfs/dbraw/zinc/35/74/33/130357433.db2.gz	UNXWWEVPUZHXHK-WOOAAIBNSA-N	-1	0	465.487	4.466	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1	ZINC000102883031	130362634	/nfs/dbraw/zinc/36/26/34/130362634.db2.gz	JYZRSMFCDLPWCU-HOGKFDNTSA-N	-1	0	487.936	4.424	50	30		JIEARM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1O	ZINC000016158338	519124964	/nfs/dbraw/zinc/12/49/64/519124964.db2.gz	MWTFFLAEERCKID-UVTDQMKNSA-N	-1	0	461.301	4.493	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009310186	520882855	/nfs/dbraw/zinc/88/28/55/520882855.db2.gz	UIOHPSLFXVRGRK-SFHVURJKSA-N	-1	0	451.460	4.233	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000009008516	520885029	/nfs/dbraw/zinc/88/50/29/520885029.db2.gz	ZGPCDOMDNMWWLC-FQEVSTJZSA-N	-1	0	481.530	4.045	50	30		JIEARM
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)N2C)cc1	ZINC000002164523	521463103	/nfs/dbraw/zinc/46/31/03/521463103.db2.gz	QJCQQQXVZVOEEX-UXVYDAHRSA-N	-1	0	474.922	4.214	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000009241071	521611318	/nfs/dbraw/zinc/61/13/18/521611318.db2.gz	NVQQOIVJJVNYKT-GOSISDBHSA-N	-1	0	493.497	4.319	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000009174319	521612066	/nfs/dbraw/zinc/61/20/66/521612066.db2.gz	JBVPSGGGIFGOKU-QGZVFWFLSA-N	-1	0	484.555	4.481	50	30		JIEARM
COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)c(Br)cc1OCC(=O)[O-]	ZINC000009720709	521952879	/nfs/dbraw/zinc/95/28/79/521952879.db2.gz	PKYZBBIYNHINBA-CAOOACKPSA-N	-1	0	477.336	4.121	50	30		JIEARM
COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1OC	ZINC000001130398	522307372	/nfs/dbraw/zinc/30/73/72/522307372.db2.gz	UPLXZAVCNXFHTO-UHFFFAOYSA-N	-1	0	459.926	4.245	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000009310127	522421571	/nfs/dbraw/zinc/42/15/71/522421571.db2.gz	LMESIECSLWRSOR-INIZCTEOSA-N	-1	0	470.528	4.091	50	30		JIEARM
COc1ccc(C=NNc2cc(Br)c(O)c(Br)c2)c(C(=O)[O-])c1OC	ZINC000020392692	523444631	/nfs/dbraw/zinc/44/46/31/523444631.db2.gz	UYKRULDLLUMHLD-FBCYGCLPSA-N	-1	0	474.105	4.079	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC	ZINC000008662353	525386501	/nfs/dbraw/zinc/38/65/01/525386501.db2.gz	STUWNQZCUZVIMZ-QHCPKHFHSA-N	-1	0	473.481	4.493	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(I)cc1	ZINC000102798493	536853511	/nfs/dbraw/zinc/85/35/11/536853511.db2.gz	DUZLDXPRUUOESQ-HVESIFNPSA-N	-1	0	497.716	4.013	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1	ZINC000102548227	536854419	/nfs/dbraw/zinc/85/44/19/536854419.db2.gz	AKTQJJAGVSNQJC-SBXHHDGASA-N	-1	0	459.498	4.039	50	30		JIEARM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCC(=O)[O-]	ZINC000000882696	553819359	/nfs/dbraw/zinc/81/93/59/553819359.db2.gz	GAUIZIZIEYDRFC-FQEVSTJZSA-N	-1	0	498.329	4.044	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OCC(=O)[O-])cc2)C1=O	ZINC000002155274	554072088	/nfs/dbraw/zinc/07/20/88/554072088.db2.gz	FXHFRBKFLUWUBY-GZTJUZNOSA-N	-1	0	459.907	4.347	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC	ZINC000006459015	554542176	/nfs/dbraw/zinc/54/21/76/554542176.db2.gz	SVURIXJQJIGJQZ-OSVJCPFSSA-N	-1	0	479.529	4.327	50	30		JIEARM
[O-]c1c(Cl)cc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1	ZINC000008383250	554566088	/nfs/dbraw/zinc/56/60/88/554566088.db2.gz	RSQRGONELJROGG-QRVIBDJDSA-N	-1	0	450.374	4.311	50	30		JIEARM
COc1cc(OC)c(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Br	ZINC000008399636	554575034	/nfs/dbraw/zinc/57/50/34/554575034.db2.gz	GVXOQTRNZPTULG-PAFNDRTPSA-N	-1	0	477.336	4.398	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000008740692	554642945	/nfs/dbraw/zinc/64/29/45/554642945.db2.gz	AKRFCJDEDQZKKW-SFHVURJKSA-N	-1	0	482.489	4.169	50	30		JIEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	ZINC000008744149	554647177	/nfs/dbraw/zinc/64/71/77/554647177.db2.gz	NUPBQLUOAUUICA-FQEVSTJZSA-N	-1	0	465.531	4.425	50	30		JIEARM
CCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	ZINC000008779288	554676165	/nfs/dbraw/zinc/67/61/65/554676165.db2.gz	ZHIGLUXAWSGQPE-KRWDZBQOSA-N	-1	0	484.555	4.481	50	30		JIEARM
CNc1nc(N=NCc2cc(Br)c([O-])c(Br)c2)nc(Nc2ccccc2)n1	ZINC000008809763	554688946	/nfs/dbraw/zinc/68/89/46/554688946.db2.gz	USCUKSGUVMRNPH-ZVBGSRNCSA-N	-1	0	493.163	4.334	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000008894864	554784437	/nfs/dbraw/zinc/78/44/37/554784437.db2.gz	YVDWVUBCFDZVAZ-OAQYLSRUSA-N	-1	0	461.430	4.239	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000008996782	554858025	/nfs/dbraw/zinc/85/80/25/554858025.db2.gz	DLQMVKWMESFYRC-QGZVFWFLSA-N	-1	0	470.478	4.452	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009462971	555232446	/nfs/dbraw/zinc/23/24/46/555232446.db2.gz	CQWGNHIIKWHVHA-NRFANRHFSA-N	-1	0	461.430	4.239	50	30		JIEARM
C=CCn1c(SCC(=O)Nc2nc3ccc(OCC)cc3s2)nc2cc(C(=O)[O-])ccc2c1=O	ZINC000013145551	555342833	/nfs/dbraw/zinc/34/28/33/555342833.db2.gz	HIFWWXFRAFXLQE-UHFFFAOYSA-N	-1	0	496.570	4.020	50	30		JIEARM
C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1OC	ZINC000019913892	555539477	/nfs/dbraw/zinc/53/94/77/555539477.db2.gz	YSYWCYOLDGFFCB-UHFFFAOYSA-N	-1	0	491.584	4.477	50	30		JIEARM
O=C([O-])c1ccc(CSc2nc3n(n2)[C@H](c2ccc(F)cc2)C2C(=O)CCCC2=N3)cc1	ZINC000020327958	555774204	/nfs/dbraw/zinc/77/42/04/555774204.db2.gz	GLIVRKUOPJJRCA-HXUWFJFHSA-N	-1	0	450.495	4.430	50	30		JIEARM
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(Br)cc2)cc1	ZINC000017124459	556220523	/nfs/dbraw/zinc/22/05/23/556220523.db2.gz	VWAIWMDATYJHTH-IBGZPJMESA-N	-1	0	458.308	4.201	50	30		JIEARM
CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN(CCOC)CCOC)C2=O)c2ccccc21	ZINC000028182849	556317068	/nfs/dbraw/zinc/31/70/68/556317068.db2.gz	OAZWAECLWGNUCO-IWIPYMOSSA-N	-1	0	450.535	4.078	50	30		JIEARM
C[C@@H]1CN(S(=O)(=O)c2ccc(C([O-])=C(C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@H](C)O1	ZINC000032682276	556470500	/nfs/dbraw/zinc/47/05/00/556470500.db2.gz	FBAYATNHQDKOIW-MRUHUIDDSA-N	-1	0	499.589	4.237	50	30		JIEARM
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1cc(Cl)ccc1Cl	ZINC000101589171	569801629	/nfs/dbraw/zinc/80/16/29/569801629.db2.gz	ZSWVEOKFTBZKTA-DPFXTCQJSA-N	-1	0	452.319	4.282	50	30		JIEARM
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000102929156	569827491	/nfs/dbraw/zinc/82/74/91/569827491.db2.gz	WMAGSKMFYRWOAQ-DZICCTRASA-N	-1	0	470.437	4.476	50	30		JIEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000102931736	569828647	/nfs/dbraw/zinc/82/86/47/569828647.db2.gz	HJOSUCBMGJWGBJ-WOOAAIBNSA-N	-1	0	477.454	4.432	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000103930218	569839453	/nfs/dbraw/zinc/83/94/53/569839453.db2.gz	DFIPFABVNHNODP-GROYHEBESA-N	-1	0	452.488	4.156	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000104183112	569842477	/nfs/dbraw/zinc/84/24/77/569842477.db2.gz	IWUXMEQBVBAPAL-DPEHCCBOSA-N	-1	0	458.492	4.065	50	30		JIEARM
CC[C@H](C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533326	570103330	/nfs/dbraw/zinc/10/33/30/570103330.db2.gz	HXJDIWPGVZIJFH-ISAXOMRNSA-N	-1	0	474.642	4.298	50	30		JIEARM
N#Cc1ccccc1COc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000001097108	194023441	/nfs/dbraw/zinc/02/34/41/194023441.db2.gz	JWRXQTXGAMFODQ-RGVLZGJSSA-N	-1	0	467.437	4.373	50	30		JIEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102487097	130141227	/nfs/dbraw/zinc/14/12/27/130141227.db2.gz	WVZZVYNPAMYFTF-WOOAAIBNSA-N	-1	0	469.291	4.380	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000102500336	130154560	/nfs/dbraw/zinc/15/45/60/130154560.db2.gz	ILHHIWOWBRBQMH-GROYHEBESA-N	-1	0	484.555	4.325	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccc(F)c2)nc1C	ZINC000102503196	130157209	/nfs/dbraw/zinc/15/72/09/130157209.db2.gz	JADJCQMIJZAJRS-WOOAAIBNSA-N	-1	0	496.516	4.321	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000102536400	130191471	/nfs/dbraw/zinc/19/14/71/130191471.db2.gz	JVPOUZJSWWDSHZ-MRJHHRETSA-N	-1	0	457.910	4.415	50	30		JIEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000102604457	130221669	/nfs/dbraw/zinc/22/16/69/130221669.db2.gz	LMUUSAYYUAWVSM-QJGVGSKSSA-N	-1	0	463.471	4.001	50	30		JIEARM
COc1ccccc1[C@@H]1C(=C([O-])c2ccc(Br)cc2)C(=O)C(=O)N1c1cc(C)on1	ZINC000102695092	130241722	/nfs/dbraw/zinc/24/17/22/130241722.db2.gz	GHTWNFZBGHMPRU-LFVOPCPISA-N	-1	0	469.291	4.380	50	30		JIEARM
COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102734278	130278857	/nfs/dbraw/zinc/27/88/57/130278857.db2.gz	VQOOOGQPENMAKJ-ZHHPLPSFSA-N	-1	0	478.501	4.414	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000102799246	130307400	/nfs/dbraw/zinc/30/74/00/130307400.db2.gz	BKEBQMLOEUAVJD-LFVOPCPISA-N	-1	0	496.516	4.321	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(OC)c2)nc1C	ZINC000102803943	130311838	/nfs/dbraw/zinc/31/18/38/130311838.db2.gz	RDSHXHVJXLZBSD-SELCWUDQSA-N	-1	0	482.489	4.012	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102881517	130358668	/nfs/dbraw/zinc/35/86/68/130358668.db2.gz	DABSUKRXVBLLPF-MOBKVPTQSA-N	-1	0	459.458	4.405	50	30		JIEARM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc1OC	ZINC000002986888	519001945	/nfs/dbraw/zinc/00/19/45/519001945.db2.gz	CGHXUGZPFNBQCE-LFIBNONCSA-N	-1	0	485.334	4.251	50	30		JIEARM
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000009993263	522245877	/nfs/dbraw/zinc/24/58/77/522245877.db2.gz	SYIGOFAAVZVTNQ-JOCHJYFZSA-N	-1	0	454.498	4.115	50	30		JIEARM
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1	ZINC000012417047	523700384	/nfs/dbraw/zinc/70/03/84/523700384.db2.gz	PBPGJTZRLOGRLT-IRISZBEPSA-N	-1	0	483.880	4.143	50	30		JIEARM
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1	ZINC000012417044	523706802	/nfs/dbraw/zinc/70/68/02/523706802.db2.gz	PBPGJTZRLOGRLT-CILNGMPWSA-N	-1	0	483.880	4.143	50	30		JIEARM
Cc1ccc(C)c(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)c1	ZINC000011616133	524183648	/nfs/dbraw/zinc/18/36/48/524183648.db2.gz	HTIJANCODJYZEX-SZXQPVLSSA-N	-1	0	460.511	4.372	50	30		JIEARM
Cc1cc(C)n(-c2ccc(S(=O)(=O)[N-]C(=O)c3ccc(NC(=O)c4cccs4)cc3)cc2)n1	ZINC000040129712	524490990	/nfs/dbraw/zinc/49/09/90/524490990.db2.gz	GJLMFWXFLUYIJQ-UHFFFAOYSA-N	-1	0	480.571	4.496	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000020358290	525391869	/nfs/dbraw/zinc/39/18/69/525391869.db2.gz	YXAJPLHNWRPQLD-QFIPXVFZSA-N	-1	0	459.454	4.185	50	30		JIEARM
C[C@H](Sc1ccccc1)C(=O)[N-]S(=O)(=O)CCCNC(=O)[C@H](C)Sc1ccccc1	ZINC000070041036	525991512	/nfs/dbraw/zinc/99/15/12/525991512.db2.gz	FXOBACKGRHTNJW-IRXDYDNUSA-N	-1	0	466.650	4.141	50	30		JIEARM
CCOc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	ZINC000102709123	535688066	/nfs/dbraw/zinc/68/80/66/535688066.db2.gz	ABLPNRCFXQYXRB-YDJIHCHBSA-N	-1	0	454.866	4.367	50	30		JIEARM
COc1cccc(-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c2C#N)c1	ZINC000000659305	553738586	/nfs/dbraw/zinc/73/85/86/553738586.db2.gz	UEZSTICPNIJCOR-UHFFFAOYSA-N	-1	0	460.437	4.479	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2cccnc2)nc1C	ZINC000000702673	553761309	/nfs/dbraw/zinc/76/13/09/553761309.db2.gz	KKYRIENAFXQNJP-SFHVURJKSA-N	-1	0	481.505	4.254	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2F)nc1C	ZINC000001481269	553977349	/nfs/dbraw/zinc/97/73/49/553977349.db2.gz	HWVKQBHHIVCJPP-QGZVFWFLSA-N	-1	0	470.453	4.299	50	30		JIEARM
C=CCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c2cc(Br)ccc21	ZINC000001835148	553993539	/nfs/dbraw/zinc/99/35/39/553993539.db2.gz	MBZMMIOEBTUIJD-MSUUIHNZSA-N	-1	0	495.420	4.198	50	30		JIEARM
C=CCc1ccccc1OCCn1cccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O	ZINC000002221029	554101038	/nfs/dbraw/zinc/10/10/38/554101038.db2.gz	HHCRWBWJQFEVSM-XLNRJJMWSA-N	-1	0	459.477	4.101	50	30		JIEARM
COc1ccccc1-n1c([N-]S(=O)(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc21	ZINC000002367029	554168249	/nfs/dbraw/zinc/16/82/49/554168249.db2.gz	NYFUXNBDXJPHRP-UHFFFAOYSA-N	-1	0	473.489	4.394	50	30		JIEARM
CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000006458609	554541664	/nfs/dbraw/zinc/54/16/64/554541664.db2.gz	YECIGRPTMUIAMM-JOCHJYFZSA-N	-1	0	482.489	4.217	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000008837282	554737907	/nfs/dbraw/zinc/73/79/07/554737907.db2.gz	WRAIIOPQRUOBOV-HXUWFJFHSA-N	-1	0	465.849	4.435	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000008996894	554858311	/nfs/dbraw/zinc/85/83/11/554858311.db2.gz	GSUAPQICMOEPKC-LJQANCHMSA-N	-1	0	497.301	4.315	50	30		JIEARM
CCCOc1c(Br)cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1OC	ZINC000009634039	555338606	/nfs/dbraw/zinc/33/86/06/555338606.db2.gz	PVYUKCDIJKKQSW-CYBMUJFWSA-N	-1	0	467.341	4.045	50	30		JIEARM
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-]	ZINC000020154644	555674364	/nfs/dbraw/zinc/67/43/64/555674364.db2.gz	ASWADGFAXYRXSJ-SWLSCSKDSA-N	-1	0	456.882	4.357	50	30		JIEARM
COc1cc(Cl)c(C)cc1-n1cc(C(=O)c2cc(Br)ccc2[O-])cc(C#N)c1=O	ZINC000015910709	556064517	/nfs/dbraw/zinc/06/45/17/556064517.db2.gz	YQBOAARBXAHYGD-UHFFFAOYSA-N	-1	0	473.710	4.379	50	30		JIEARM
CCN=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000017136182	556223827	/nfs/dbraw/zinc/22/38/27/556223827.db2.gz	BQIPIBWLYQQZRQ-INIZCTEOSA-N	-1	0	465.453	4.066	50	30		JIEARM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2n[nH]c(C)c2[C@@H]3c2ccc(C(=O)[O-])cc2)cc1OC	ZINC000018199494	556306956	/nfs/dbraw/zinc/30/69/56/556306956.db2.gz	MYOFKIVAODJDOG-HXOBKFHXSA-N	-1	0	459.502	4.392	50	30		JIEARM
CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2c(C)nn(-c3ccc(Br)cc3)c2C)cc1	ZINC000078564591	569706440	/nfs/dbraw/zinc/70/64/40/569706440.db2.gz	GQZUXQDXDVCJTI-UHFFFAOYSA-N	-1	0	476.352	4.148	50	30		JIEARM
O=c1c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000100005951	569751166	/nfs/dbraw/zinc/75/11/66/569751166.db2.gz	LASUFFTVAQEEBY-HIXSDJFHSA-N	-1	0	464.825	4.375	50	30		JIEARM
CCN1C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100310633	569757298	/nfs/dbraw/zinc/75/72/98/569757298.db2.gz	IJIDJWDZSJLLFT-VCFFLEAFSA-N	-1	0	477.336	4.485	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Br)cc2)s1	ZINC000101069987	569781037	/nfs/dbraw/zinc/78/10/37/569781037.db2.gz	QCFSUDASMXLXEX-SXWSKBOKSA-N	-1	0	462.350	4.297	50	30		JIEARM
CCOc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)c1nn(-c2ccccc2)c2c1CCC2	ZINC000040129693	569816942	/nfs/dbraw/zinc/81/69/42/569816942.db2.gz	SSCQSXSVFHCNQV-UHFFFAOYSA-N	-1	0	490.379	4.216	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000103771366	569838065	/nfs/dbraw/zinc/83/80/65/569838065.db2.gz	MOFZYTWOPPTCMO-DEDYPNTBSA-N	-1	0	499.541	4.101	50	30		JIEARM
CC(=O)N1CCc2c(C#N)c(NC(=O)[C@@H](C)Sc3ccccc3[N-]C(=S)NC3CC3)sc2C1	ZINC000215675407	569877337	/nfs/dbraw/zinc/87/73/37/569877337.db2.gz	RWYVCWXHICSNHA-CYBMUJFWSA-N	-1	0	499.687	4.092	50	30		JIEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533350	570103332	/nfs/dbraw/zinc/10/33/32/570103332.db2.gz	INPMONBEAXDEKQ-PCPZMCRYSA-N	-1	0	498.664	4.302	50	30		JIEARM
CC[C@H](C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533327	570103334	/nfs/dbraw/zinc/10/33/34/570103334.db2.gz	HXJDIWPGVZIJFH-VDFQCTLHSA-N	-1	0	474.642	4.298	50	30		JIEARM
CC(C)C[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253534137	570103389	/nfs/dbraw/zinc/10/33/89/570103389.db2.gz	ZPRGIUGLNRKULE-NKSYLVLISA-N	-1	0	474.642	4.298	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc([N+](=O)[O-])ccc4C)c3=O)n2)cc1	ZINC000008396604	194440397	/nfs/dbraw/zinc/44/03/97/194440397.db2.gz	BYWVVGDDWFLLKX-LYBHJNIJSA-N	-1	0	450.480	4.226	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000008441426	194448691	/nfs/dbraw/zinc/44/86/91/194448691.db2.gz	RMQAWQKIXYOEQX-NRFANRHFSA-N	-1	0	452.463	4.127	50	30		JIEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102487090	130141191	/nfs/dbraw/zinc/14/11/91/130141191.db2.gz	WVZZVYNPAMYFTF-LFVOPCPISA-N	-1	0	469.291	4.380	50	30		JIEARM
CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1	ZINC000102620005	130225424	/nfs/dbraw/zinc/22/54/24/130225424.db2.gz	PFVHXAZFURGMNZ-JBCNATCCSA-N	-1	0	493.541	4.033	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102692878	130239657	/nfs/dbraw/zinc/23/96/57/130239657.db2.gz	MUQNEGYJTLQBIH-NHFXJNLRSA-N	-1	0	482.876	4.058	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1OC	ZINC000102732173	130275942	/nfs/dbraw/zinc/27/59/42/130275942.db2.gz	POKQTVUFDNCTJE-YDJIHCHBSA-N	-1	0	499.317	4.389	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102798379	130306435	/nfs/dbraw/zinc/30/64/35/130306435.db2.gz	XQMMFJOYRNIKHI-SELCWUDQSA-N	-1	0	451.460	4.076	50	30		JIEARM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Br	ZINC000009259979	518319685	/nfs/dbraw/zinc/31/96/85/518319685.db2.gz	XCHOPZLJZQNYPG-DHDCSXOGSA-N	-1	0	473.710	4.089	50	30		JIEARM
C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC	ZINC000033350011	518321456	/nfs/dbraw/zinc/32/14/56/518321456.db2.gz	LDVNOWWHTJYEMX-WJDWOHSUSA-N	-1	0	469.291	4.285	50	30		JIEARM
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000011990722	518846292	/nfs/dbraw/zinc/84/62/92/518846292.db2.gz	KPSCIXLQQPQCMF-NPNYCVGBSA-N	-1	0	488.363	4.294	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)nc1C	ZINC000006144026	521611798	/nfs/dbraw/zinc/61/17/98/521611798.db2.gz	SYBZSGAPGDFGEY-INIZCTEOSA-N	-1	0	454.529	4.473	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2cccc(OC)c2)nc1C	ZINC000016730488	522419740	/nfs/dbraw/zinc/41/97/40/522419740.db2.gz	HFYQSVKVIGZFGT-IBGZPJMESA-N	-1	0	496.516	4.477	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(OC)c2)nc1C	ZINC000008914988	522420543	/nfs/dbraw/zinc/42/05/43/522420543.db2.gz	YGFWRBYPCCELTQ-GOSISDBHSA-N	-1	0	482.489	4.169	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccccc2F)nc1C	ZINC000009373712	522423166	/nfs/dbraw/zinc/42/31/66/522423166.db2.gz	RRFXQQCVCJSMTO-SFHVURJKSA-N	-1	0	482.489	4.169	50	30		JIEARM
CN1C(=O)[C@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(Cl)c(Cl)c1	ZINC000009846385	523725708	/nfs/dbraw/zinc/72/57/08/523725708.db2.gz	SRFJPGWLNLJRBH-BXPXOOBPSA-N	-1	0	452.319	4.282	50	30		JIEARM
COc1ccc(CN=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000016677685	524016747	/nfs/dbraw/zinc/01/67/47/524016747.db2.gz	NVZLLDRIIHYVIL-QFIPXVFZSA-N	-1	0	489.553	4.236	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000009110148	525218493	/nfs/dbraw/zinc/21/84/93/525218493.db2.gz	IQFPUCAJPMETOG-HSZRJFAPSA-N	-1	0	473.481	4.493	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009088898	526028749	/nfs/dbraw/zinc/02/87/49/526028749.db2.gz	MOCMJORZPODUMT-OAQYLSRUSA-N	-1	0	458.426	4.384	50	30		JIEARM
[O-]c1c(I)cc(I)cc1C=NNc1ccccc1	ZINC000016512096	526330934	/nfs/dbraw/zinc/33/09/34/526330934.db2.gz	WBSRFWKNEKPKCA-LZYBPNLTSA-N	-1	0	464.044	4.047	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000015724106	527579303	/nfs/dbraw/zinc/57/93/03/527579303.db2.gz	DVEHJTUPSLZLTP-NRFANRHFSA-N	-1	0	471.893	4.292	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1Cl	ZINC000022146158	527579435	/nfs/dbraw/zinc/57/94/35/527579435.db2.gz	WICQMCYQDPPHMP-FQEVSTJZSA-N	-1	0	472.881	4.472	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000022146516	527579447	/nfs/dbraw/zinc/57/94/47/527579447.db2.gz	NDGLHENWHYAWCM-WIJYMUHASA-N	-1	0	464.474	4.218	50	30		JIEARM
O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)NC1=O	ZINC000009762832	527632422	/nfs/dbraw/zinc/63/24/22/527632422.db2.gz	OHCLOWLZRGLSDE-QPCOYWRUSA-N	-1	0	496.770	4.078	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(Br)c1	ZINC000102895669	536854680	/nfs/dbraw/zinc/85/46/80/536854680.db2.gz	UIWRKGGKHAZOLV-NHFXJNLRSA-N	-1	0	474.351	4.304	50	30		JIEARM
CC/N=C1\S/C(=C\c2cc(Br)c([O-])c(I)c2)C(=O)N1CC	ZINC000000980669	553891040	/nfs/dbraw/zinc/89/10/40/553891040.db2.gz	UHNOEAWYEDYUCB-PTTHNCPPSA-N	-1	0	481.153	4.071	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000001481163	553977334	/nfs/dbraw/zinc/97/73/34/553977334.db2.gz	UGEOEZSEMQCBMG-GOSISDBHSA-N	-1	0	466.490	4.469	50	30		JIEARM
COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc(OC)c1OC	ZINC000002167834	554075883	/nfs/dbraw/zinc/07/58/83/554075883.db2.gz	SFSBMZQXDJOBRE-IXAITTKYSA-N	-1	0	462.911	4.298	50	30		JIEARM
COC(=O)c1ccc(COc2ccc3ccccc3c2C=Nn2c(=S)[n-]nc2C(F)F)o1	ZINC000002792101	554347757	/nfs/dbraw/zinc/34/77/57/554347757.db2.gz	IOTLJMRAGPAMLU-YSURURNPSA-N	-1	0	458.446	4.498	50	30		JIEARM
C/N=C1/S[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1	ZINC000008867191	554760824	/nfs/dbraw/zinc/76/08/24/554760824.db2.gz	KYKQBBYYYKKFAJ-CDTGLVORSA-N	-1	0	483.880	4.016	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000008896023	554785428	/nfs/dbraw/zinc/78/54/28/554785428.db2.gz	XQKXAFJXIROGAT-OAQYLSRUSA-N	-1	0	463.446	4.463	50	30		JIEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000008914512	554807567	/nfs/dbraw/zinc/80/75/67/554807567.db2.gz	WDNSFMRDLRAODK-FQEVSTJZSA-N	-1	0	454.866	4.437	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000008926486	554823202	/nfs/dbraw/zinc/82/32/02/554823202.db2.gz	UQBLFWJEDMZODF-HXUWFJFHSA-N	-1	0	472.881	4.472	50	30		JIEARM
COc1ccccc1NC(=O)C1=C(C)N(c2cccc(C(=O)[O-])c2)C(=O)N[C@@H]1c1ccc(C#N)cc1	ZINC000009218956	554987705	/nfs/dbraw/zinc/98/77/05/554987705.db2.gz	ZNZOOXWZCIXENG-XMMPIXPASA-N	-1	0	482.496	4.449	50	30		JIEARM
CCN(CC)c1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)[N-]c1ccccc1OC	ZINC000009632843	555334754	/nfs/dbraw/zinc/33/47/54/555334754.db2.gz	YFDMBVVAEHNTES-UHFFFAOYSA-N	-1	0	478.574	4.466	50	30		JIEARM
[O-]c1c(Br)cc(Br)cc1CN=Nc1ncnc2c1cnn2-c1ccccc1	ZINC000013512075	555483503	/nfs/dbraw/zinc/48/35/03/555483503.db2.gz	DYMAONZNLPETFV-LIMNOBDPSA-N	-1	0	488.143	4.492	50	30		JIEARM
O=C(CN1C(C(=O)c2ccccc2)=C([O-])c2ccccc2S1(=O)=O)c1ccc(Br)cc1	ZINC000020028887	555604535	/nfs/dbraw/zinc/60/45/35/555604535.db2.gz	UDSKDRSZPQZZRU-UHFFFAOYSA-N	-1	0	498.354	4.446	50	30		JIEARM
[O-]c1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1	ZINC000019800603	556377876	/nfs/dbraw/zinc/37/78/76/556377876.db2.gz	GDLYESHVJHYNEC-CIAFOILYSA-N	-1	0	453.178	4.069	50	30		JIEARM
CCN=C(Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000019827541	556397119	/nfs/dbraw/zinc/39/71/19/556397119.db2.gz	NNUYQRBKUIVHPF-MRXNPFEDSA-N	-1	0	466.346	4.354	50	30		JIEARM
Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)c(C)n2C)sc1C(=O)N1CCCCC1	ZINC000065035977	569652900	/nfs/dbraw/zinc/65/29/00/569652900.db2.gz	QQZNHIQDCZMOPD-UHFFFAOYSA-N	-1	0	483.619	4.064	50	30		JIEARM
Cc1c(/N=C/c2cc(Br)cc(Br)c2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000100164298	569754377	/nfs/dbraw/zinc/75/43/77/569754377.db2.gz	ZZHMXGZTJFPJME-UFFVCSGVSA-N	-1	0	465.145	4.466	50	30		JIEARM
C#CCOc1ccc([C@@H](CC(=O)OC)c2c(=O)c(O)c([O-])c3c(O)cc(-c4ccccc4)oc2-3)cc1	ZINC000096222807	569739845	/nfs/dbraw/zinc/73/98/45/569739845.db2.gz	LPTMFBQHYZMNMQ-LJQANCHMSA-N	-1	0	486.476	4.284	50	30	biogenic	JIEARM
O=S(=O)([O-])C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)F	ZINC000100034468	569751758	/nfs/dbraw/zinc/75/17/58/569751758.db2.gz	NAIPGGGRAGKHJB-SFOWXEAESA-N	-1	0	482.117	4.069	50	30		JIEARM
CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Br)cc3)cc2)s1	ZINC000100658739	569766266	/nfs/dbraw/zinc/76/62/66/569766266.db2.gz	YDNGDMLEQXFSSN-QXMHVHEDSA-N	-1	0	493.408	4.472	50	30		JIEARM
CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)cc1	ZINC000100670015	569766428	/nfs/dbraw/zinc/76/64/28/569766428.db2.gz	WLDTYDRZRRGQAM-BUHFOSPRSA-N	-1	0	452.536	4.101	50	30		JIEARM
COc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	ZINC000102872080	569825917	/nfs/dbraw/zinc/82/59/17/569825917.db2.gz	AQWWMWXXXLUFPR-HOGKFDNTSA-N	-1	0	490.468	4.381	50	30		JIEARM
CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CC(=O)[O-])c2=O)cc1	ZINC000108448056	569859476	/nfs/dbraw/zinc/85/94/76/569859476.db2.gz	UQLVFVQXDSKGMA-OAQYLSRUSA-N	-1	0	473.566	4.381	50	30	biogenic	JIEARM
C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2c(C(C)=O)c([O-])c3c(C)cc(=O)oc3c21	ZINC000218033643	569882533	/nfs/dbraw/zinc/88/25/33/569882533.db2.gz	SGQOEECGSUJWPV-MRXNPFEDSA-N	-1	0	464.470	4.414	50	30	biogenic	JIEARM
Cc1c(N=Cc2cc(Cl)cc(I)c2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000252599752	570084935	/nfs/dbraw/zinc/08/49/35/570084935.db2.gz	DLDIUYKNPPCEQN-UHFFFAOYSA-N	-1	0	467.694	4.199	50	30		JIEARM
CCOP(=O)(OCC)[C@]1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21	ZINC000002271593	194158961	/nfs/dbraw/zinc/15/89/61/194158961.db2.gz	MJHGCBSPSLDUBM-HXUWFJFHSA-N	-1	0	469.883	4.403	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000004196838	194383799	/nfs/dbraw/zinc/38/37/99/194383799.db2.gz	GIAATGZXLXKWDD-QFIPXVFZSA-N	-1	0	476.485	4.340	50	30		JIEARM
COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	ZINC000102594525	130219044	/nfs/dbraw/zinc/21/90/44/130219044.db2.gz	DCJQGVCUCXDARS-LFVOPCPISA-N	-1	0	499.317	4.394	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000102705465	130251193	/nfs/dbraw/zinc/25/11/93/130251193.db2.gz	PGIBIBUMXSXYOE-LFVOPCPISA-N	-1	0	469.837	4.180	50	30		JIEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000102728577	130272937	/nfs/dbraw/zinc/27/29/37/130272937.db2.gz	CXUYMSAWUBUBIR-MRJHHRETSA-N	-1	0	495.557	4.277	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102804139	130311807	/nfs/dbraw/zinc/31/18/07/130311807.db2.gz	DAIHQVAUVNDOQR-HOGKFDNTSA-N	-1	0	476.485	4.183	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000102881690	130358688	/nfs/dbraw/zinc/35/86/88/130358688.db2.gz	MZGNTDBPBRWXSF-NHFXJNLRSA-N	-1	0	466.515	4.185	50	30		JIEARM
C=CCOC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000015722156	518975722	/nfs/dbraw/zinc/97/57/22/518975722.db2.gz	OJBNDXHENJDCBA-JOCHJYFZSA-N	-1	0	452.507	4.061	50	30		JIEARM
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1	ZINC000009850505	519124562	/nfs/dbraw/zinc/12/45/62/519124562.db2.gz	IHKZISOBEFUJNQ-UDWIEESQSA-N	-1	0	498.513	4.422	50	30		JIEARM
CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1	ZINC000009109361	520471294	/nfs/dbraw/zinc/47/12/94/520471294.db2.gz	YWBDTIKTJHASFI-NRFANRHFSA-N	-1	0	493.541	4.189	50	30		JIEARM
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OCc1ccc(Cl)c(Cl)c1	ZINC000012463334	520640219	/nfs/dbraw/zinc/64/02/19/520640219.db2.gz	UUQGONYHIKSITM-KNQBZKNYSA-N	-1	0	496.372	4.367	50	30		JIEARM
CCOc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CC(=O)[O-])C2=C1C(=O)CCC2	ZINC000020254706	520863262	/nfs/dbraw/zinc/86/32/62/520863262.db2.gz	YEJNUOFKUFWJHR-UHFFFAOYSA-N	-1	0	474.351	4.346	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009135706	520884554	/nfs/dbraw/zinc/88/45/54/520884554.db2.gz	BHGVLCAWPCAJHP-SFHVURJKSA-N	-1	0	451.460	4.233	50	30		JIEARM
COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000009763837	521996947	/nfs/dbraw/zinc/99/69/47/521996947.db2.gz	ZWOCSMGNXYSOAK-BHGWPJFGSA-N	-1	0	456.842	4.375	50	30		JIEARM
COCc1cc(C)nc(N=NCc2cc(Br)c([O-])c(Br)c2)c1C#N	ZINC000009144457	522917701	/nfs/dbraw/zinc/91/77/01/522917701.db2.gz	ZONWXMJRDOQLST-IFRROFPPSA-N	-1	0	454.122	4.085	50	30		JIEARM
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc([N+](=O)[O-])c1[O-]	ZINC000015686227	522957408	/nfs/dbraw/zinc/95/74/08/522957408.db2.gz	JVRIJVCIKGBWOP-QFIPXVFZSA-N	-1	0	451.479	4.472	50	30		JIEARM
Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]c3cccc(C#N)c3)s2)c1NC(=O)C1CC1	ZINC000033306643	526460261	/nfs/dbraw/zinc/46/02/61/526460261.db2.gz	KIHREEFRDPCPAK-VQHVLOKHSA-N	-1	0	454.533	4.236	50	30		JIEARM
N#Cc1c2c(sc1NC(=O)CSC1=NC(=O)C(Cc3ccccc3)C([O-])=N1)CCCCCC2	ZINC000016275698	526532294	/nfs/dbraw/zinc/53/22/94/526532294.db2.gz	RWISOAKEHHNJNT-UHFFFAOYSA-N	-1	0	480.615	4.389	50	30		JIEARM
O=S(=O)(N=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccccc1)c1ccccc1	ZINC000012378357	527158392	/nfs/dbraw/zinc/15/83/92/527158392.db2.gz	MUTPYANRIYPZKZ-UHFFFAOYSA-N	-1	0	498.611	4.192	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc2c(c1)OCO2	ZINC000015724108	527579453	/nfs/dbraw/zinc/57/94/53/527579453.db2.gz	DVEHJTUPSLZLTP-OAQYLSRUSA-N	-1	0	471.893	4.292	50	30		JIEARM
O=C([O-])COc1ccc([C@@H]2c3c(=O)n(-c4ccccc4)[nH]c3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1	ZINC000012349874	527618933	/nfs/dbraw/zinc/61/89/33/527618933.db2.gz	LUAVCSJCYRIOBA-XDHUDOTRSA-N	-1	0	497.507	4.180	50	30		JIEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	ZINC000102716622	535417183	/nfs/dbraw/zinc/41/71/83/535417183.db2.gz	LMFFVWJNBYYXMZ-SELCWUDQSA-N	-1	0	482.514	4.165	50	30		JIEARM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)c1	ZINC000102717496	537073912	/nfs/dbraw/zinc/07/39/12/537073912.db2.gz	WDYVLRILRJRJCW-LFVOPCPISA-N	-1	0	469.291	4.380	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccccc2OCC(=O)[O-])C1=O	ZINC000002155380	554072228	/nfs/dbraw/zinc/07/22/28/554072228.db2.gz	BNRGYZKBNZTIQH-UYRXBGFRSA-N	-1	0	469.515	4.092	50	30		JIEARM
N#Cc1c2nc3ccccc3nc2n(CCc2ccccc2)c1[N-]S(=O)(=O)c1ccccc1	ZINC000002307732	554142576	/nfs/dbraw/zinc/14/25/76/554142576.db2.gz	UNICKGFSGAYZMK-UHFFFAOYSA-N	-1	0	453.527	4.500	50	30		JIEARM
Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N	ZINC000002314309	554144762	/nfs/dbraw/zinc/14/47/62/554144762.db2.gz	WYYNYLHOLAAWCL-ODLFYWEKSA-N	-1	0	450.564	4.439	50	30		JIEARM
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)[O-]	ZINC000002486831	554226742	/nfs/dbraw/zinc/22/67/42/554226742.db2.gz	LFIAZWYEJLQCRY-UHFFFAOYSA-N	-1	0	491.334	4.439	50	30		JIEARM
C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000002859381	554385878	/nfs/dbraw/zinc/38/58/78/554385878.db2.gz	CZUGNQHJUYWSRF-UHFFFAOYSA-N	-1	0	458.927	4.126	50	30		JIEARM
CCN(CC)S(=O)(=O)c1ccc([C@H](/C=N/[O-])c2ncc(C(F)(F)F)cc2Cl)s1	ZINC000008855302	554750940	/nfs/dbraw/zinc/75/09/40/554750940.db2.gz	JCVSMRWDQWTWIY-MKTFZPETSA-N	-1	0	455.911	4.438	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	ZINC000008859559	554755999	/nfs/dbraw/zinc/75/59/99/554755999.db2.gz	SZRFQEOAMRTGGY-SFHVURJKSA-N	-1	0	451.460	4.151	50	30		JIEARM
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(C)c12	ZINC000008877465	554772672	/nfs/dbraw/zinc/77/26/72/554772672.db2.gz	DUEWOEGPEDASRE-QFIPXVFZSA-N	-1	0	488.540	4.201	50	30	biogenic	JIEARM
COc1ccc(C=NNc2ccccc2C(=O)[O-])cc1Cn1nc(C)c(Br)c1C	ZINC000013756112	555610561	/nfs/dbraw/zinc/61/05/61/555610561.db2.gz	IKVZJWDWAKRKGV-FOKLQQMPSA-N	-1	0	457.328	4.464	50	30		JIEARM
CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3cccc([N+](=O)[O-])c3)c2=O)n1	ZINC000013942512	555653626	/nfs/dbraw/zinc/65/36/26/555653626.db2.gz	KWDCIXXJTVDGKW-PLRJNAJWSA-N	-1	0	493.505	4.476	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccs2)nc1C	ZINC000017180524	556234593	/nfs/dbraw/zinc/23/45/93/556234593.db2.gz	NGKBAGRGSKVRHF-INIZCTEOSA-N	-1	0	454.529	4.473	50	30		JIEARM
CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN(CCOC)CCOC)C2=O)c2cc(OC)ccc21	ZINC000028182851	556316884	/nfs/dbraw/zinc/31/68/84/556316884.db2.gz	QOBKQFOEWKCZKT-QFEZKATASA-N	-1	0	480.561	4.086	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000013130389	556355510	/nfs/dbraw/zinc/35/55/10/556355510.db2.gz	PFGCTRCSJUPOGA-YAOQVBECSA-N	-1	0	464.474	4.218	50	30		JIEARM
COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000032638476	556457738	/nfs/dbraw/zinc/45/77/38/556457738.db2.gz	YIIODEPKQJSUSX-YUMHPJSZSA-N	-1	0	490.537	4.438	50	30		JIEARM
CCCOc1c(I)cc(C=NNc2cccc(C(=O)[O-])c2)cc1OC	ZINC000032706856	556472550	/nfs/dbraw/zinc/47/25/50/556472550.db2.gz	XPUARLPYQNYAAB-JAIQZWGSSA-N	-1	0	454.264	4.233	50	30		JIEARM
CCN=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000100092296	569752739	/nfs/dbraw/zinc/75/27/39/569752739.db2.gz	WTGBFFKAOXOXMO-INIZCTEOSA-N	-1	0	497.907	4.406	50	30		JIEARM
COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cnc4ccccc4n3)cc2)cc1	ZINC000100338484	569757731	/nfs/dbraw/zinc/75/77/31/569757731.db2.gz	JQCMBLWMZOVHJE-PFONDFGASA-N	-1	0	460.515	4.248	50	30		JIEARM
CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc([O-])c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2	ZINC000100991148	569778678	/nfs/dbraw/zinc/77/86/78/569778678.db2.gz	LUFFATYZEHCUEV-MRXNPFEDSA-N	-1	0	456.524	4.085	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000101287510	569789418	/nfs/dbraw/zinc/78/94/18/569789418.db2.gz	SDISBFOHOCFJDL-JBCNATCCSA-N	-1	0	461.430	4.082	50	30		JIEARM
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1cc(Cl)ccc1Cl	ZINC000101589181	569801604	/nfs/dbraw/zinc/80/16/04/569801604.db2.gz	ZSWVEOKFTBZKTA-AZCDHQAESA-N	-1	0	452.319	4.282	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000102856612	569824489	/nfs/dbraw/zinc/82/44/89/569824489.db2.gz	OLOPZAUCCHAVQZ-SELCWUDQSA-N	-1	0	466.490	4.394	50	30		JIEARM
CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H]2c2ccc(C(=O)[O-])cc2)C1	ZINC000044859242	569839595	/nfs/dbraw/zinc/83/95/95/569839595.db2.gz	AWGYIBSRXGDAPH-JOCHJYFZSA-N	-1	0	456.502	4.492	50	30		JIEARM
COc1cc(OC)c(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Br	ZINC000252606831	570085671	/nfs/dbraw/zinc/08/56/71/570085671.db2.gz	GVXOQTRNZPTULG-AXUMHFPESA-N	-1	0	477.336	4.398	50	30		JIEARM
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(C(=O)[O-])cc3)CC(=O)O4)C2=O)cc1O	ZINC000253402604	570096670	/nfs/dbraw/zinc/09/66/70/570096670.db2.gz	GMUSIPHNQBAMAL-QREGZJMFSA-N	-1	0	458.422	4.156	50	30		JIEARM
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533118	570103185	/nfs/dbraw/zinc/10/31/85/570103185.db2.gz	ANTSSEGIZVIIFB-HNUPIXLVSA-N	-1	0	492.682	4.005	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2F)s1	ZINC000102369113	130123644	/nfs/dbraw/zinc/12/36/44/130123644.db2.gz	MNPYSKPMGGUSSF-LFVOPCPISA-N	-1	0	453.495	4.399	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cccc(F)c2)nc1C	ZINC000102503204	130157227	/nfs/dbraw/zinc/15/72/27/130157227.db2.gz	JADJCQMIJZAJRS-LFVOPCPISA-N	-1	0	496.516	4.321	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102521519	130173888	/nfs/dbraw/zinc/17/38/88/130173888.db2.gz	XBQRJOXMVQXFKN-NHFXJNLRSA-N	-1	0	472.881	4.315	50	30		JIEARM
COc1ccc(OC)c([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102559296	130208592	/nfs/dbraw/zinc/20/85/92/130208592.db2.gz	JGFFTKYVUSPCRQ-MOBKVPTQSA-N	-1	0	460.442	4.373	50	30		JIEARM
CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1	ZINC000102620015	130225389	/nfs/dbraw/zinc/22/53/89/130225389.db2.gz	PFVHXAZFURGMNZ-MRJHHRETSA-N	-1	0	493.541	4.033	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	ZINC000102691868	130239117	/nfs/dbraw/zinc/23/91/17/130239117.db2.gz	NZBFDXPCMKSFIZ-LFVOPCPISA-N	-1	0	469.837	4.180	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000102705042	130250571	/nfs/dbraw/zinc/25/05/71/130250571.db2.gz	RWHMPDVXTQUGGY-GHNGSUTGSA-N	-1	0	482.514	4.165	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000102798811	130307493	/nfs/dbraw/zinc/30/74/93/130307493.db2.gz	KSHIMKUYJVQXSS-SELCWUDQSA-N	-1	0	493.497	4.081	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccccc2F)nc1C	ZINC000102925519	130395921	/nfs/dbraw/zinc/39/59/21/130395921.db2.gz	PNMPUQBLQUMTND-LFVOPCPISA-N	-1	0	496.516	4.321	50	30		JIEARM
C/N=C1/S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C(=O)N1C	ZINC000003672810	518572120	/nfs/dbraw/zinc/57/21/20/518572120.db2.gz	QIPVOQXRHPDYAT-LVVZJAEZSA-N	-1	0	461.337	4.258	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000009008517	520884390	/nfs/dbraw/zinc/88/43/90/520884390.db2.gz	ZGPCDOMDNMWWLC-HXUWFJFHSA-N	-1	0	481.530	4.045	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccnc2)nc1C	ZINC000009160382	522419098	/nfs/dbraw/zinc/41/90/98/522419098.db2.gz	ABMMLXQHUMNZAL-IBGZPJMESA-N	-1	0	493.541	4.203	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000009135555	522419344	/nfs/dbraw/zinc/41/93/44/522419344.db2.gz	UXPAFXPUGISZRE-SFHVURJKSA-N	-1	0	493.497	4.238	50	30		JIEARM
COc1cc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	ZINC000009175607	522954372	/nfs/dbraw/zinc/95/43/72/522954372.db2.gz	JALYNLXDHGSVDW-IBGZPJMESA-N	-1	0	454.479	4.396	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4C(N)=O)c3=O)n2)cc1	ZINC000018069161	523167911	/nfs/dbraw/zinc/16/79/11/523167911.db2.gz	WIPNWNMWFOJWGG-JJKYIXSRSA-N	-1	0	496.552	4.137	50	30		JIEARM
COc1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OCC(=O)[O-])C(=O)N2C)cc1	ZINC000002175411	523467209	/nfs/dbraw/zinc/46/72/09/523467209.db2.gz	JASJXSBTKIDXIK-LVVZJAEZSA-N	-1	0	477.336	4.155	50	30		JIEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000009331262	524979136	/nfs/dbraw/zinc/97/91/36/524979136.db2.gz	KQCVUMIUVRSSJS-BUXKBTBVSA-N	-1	0	463.471	4.158	50	30		JIEARM
C[C@@H]1CN(S(=O)(=O)c2ccc(C([O-])=C(C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@H](C)O1	ZINC000032682272	525048743	/nfs/dbraw/zinc/04/87/43/525048743.db2.gz	FBAYATNHQDKOIW-VWKPWSFCSA-N	-1	0	499.589	4.237	50	30		JIEARM
COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(C(=O)[O-])cc4)nn32)cc1	ZINC000009856550	525394784	/nfs/dbraw/zinc/39/47/84/525394784.db2.gz	XBYRQEUBTYYCIL-NRFANRHFSA-N	-1	0	462.531	4.299	50	30		JIEARM
COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(c4ccccc4F)CC3)C2=O)c1OC	ZINC000041585456	525767633	/nfs/dbraw/zinc/76/76/33/525767633.db2.gz	FZEJKJOURYFERH-XYGWBWBKSA-N	-1	0	490.531	4.487	50	30		JIEARM
O=C([O-])c1ccc(N2C(=O)C[C@@H](SC(=NCCc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1	ZINC000015658834	526374280	/nfs/dbraw/zinc/37/42/80/526374280.db2.gz	XIYUKTRCGHYISQ-JOCHJYFZSA-N	-1	0	491.544	4.409	50	30		JIEARM
NC(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000009435006	527056530	/nfs/dbraw/zinc/05/65/30/527056530.db2.gz	KNBLXPJBBQFWCA-IADYIPOJSA-N	-1	0	466.526	4.128	50	30		JIEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102729348	535417704	/nfs/dbraw/zinc/41/77/04/535417704.db2.gz	BTIAXYYFFPFOBM-JBCNATCCSA-N	-1	0	452.438	4.156	50	30		JIEARM
COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nc(C)c(C)s2)[C@H]1c1cccnc1	ZINC000102736593	536545982	/nfs/dbraw/zinc/54/59/82/536545982.db2.gz	ONTBGVXSBCAWPP-GHNGSUTGSA-N	-1	0	455.923	4.443	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1	ZINC000102878107	536853459	/nfs/dbraw/zinc/85/34/59/536853459.db2.gz	XNNTWTKXTQSHAX-HVESIFNPSA-N	-1	0	450.716	4.171	50	30		JIEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	ZINC000001450438	553973551	/nfs/dbraw/zinc/97/35/51/553973551.db2.gz	HFSFKBXUXQYMSJ-IBGZPJMESA-N	-1	0	454.866	4.437	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Br)cc2)s1	ZINC000002501856	554229327	/nfs/dbraw/zinc/22/93/27/554229327.db2.gz	FKCRFWYRYFSEKH-INIZCTEOSA-N	-1	0	456.321	4.392	50	30		JIEARM
C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	ZINC000004125959	554475763	/nfs/dbraw/zinc/47/57/63/554475763.db2.gz	REIGEQTWIALLJS-LJQANCHMSA-N	-1	0	451.479	4.333	50	30		JIEARM
COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O	ZINC000006458903	554541886	/nfs/dbraw/zinc/54/18/86/554541886.db2.gz	KDTJYVNCZPNRAZ-CYNGKWMKSA-N	-1	0	465.502	4.024	50	30	biogenic	JIEARM
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O	ZINC000006458907	554541888	/nfs/dbraw/zinc/54/18/88/554541888.db2.gz	GSWFSOVQZNFZQT-OAQYLSRUSA-N	-1	0	473.909	4.278	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OCC(=O)[O-])c(OCC)c2)C1=O	ZINC000008438473	554589507	/nfs/dbraw/zinc/58/95/07/554589507.db2.gz	MYWMFDPIJHIZIY-MOSHPQCFSA-N	-1	0	499.541	4.101	50	30		JIEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccnc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000008845150	554741736	/nfs/dbraw/zinc/74/17/36/554741736.db2.gz	PPPZJJUCKOVTIA-OAQYLSRUSA-N	-1	0	489.484	4.385	50	30		JIEARM
CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Br)c1O	ZINC000008968994	554842991	/nfs/dbraw/zinc/84/29/91/554842991.db2.gz	NATBMYUORGBLDX-OZQNAZOOSA-N	-1	0	477.336	4.485	50	30		JIEARM
O=C([O-])c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1	ZINC000013014503	556205880	/nfs/dbraw/zinc/20/58/80/556205880.db2.gz	ZKBSNQCJEHRCRN-LHLOQNFPSA-N	-1	0	466.902	4.409	50	30		JIEARM
O=C1N/C(=N\[N-]c2nc(-c3cccc([N+](=O)[O-])c3)cs2)SC1=Cc1ccc2c(c1)OCO2	ZINC000025573457	556222177	/nfs/dbraw/zinc/22/21/77/556222177.db2.gz	URZHLYXXGMKVSW-REZTVBANSA-N	-1	0	467.488	4.034	50	30		JIEARM
C=CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1C12CC3CC(CC(C3)C1)C2	ZINC000018191135	556301174	/nfs/dbraw/zinc/30/11/74/556301174.db2.gz	MJVYOBFIBUBEEE-UHFFFAOYSA-N	-1	0	452.580	4.361	50	30		JIEARM
COc1cc(C=NNc2cccc(C(=O)[O-])c2)cc(I)c1OC(C)C	ZINC000032465113	556435923	/nfs/dbraw/zinc/43/59/23/556435923.db2.gz	AYRAPNFGUHALEG-JMIUGGIZSA-N	-1	0	454.264	4.231	50	30		JIEARM
C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000008451894	562939410	/nfs/dbraw/zinc/93/94/10/562939410.db2.gz	VXCVAVSWQGYCGY-DEDYPNTBSA-N	-1	0	450.491	4.004	50	30		JIEARM
CCCCCCCNC(=O)c1c([O-])c2cc(Br)cc(Br)c2[nH]c1=O	ZINC000097956714	569747813	/nfs/dbraw/zinc/74/78/13/569747813.db2.gz	RYNTWMQCUFLILU-UHFFFAOYSA-N	-1	0	460.166	4.459	50	30		JIEARM
CCc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)cc1	ZINC000100822387	569771550	/nfs/dbraw/zinc/77/15/50/569771550.db2.gz	RYVRPCQNGCQISY-QYQHSDTDSA-N	-1	0	460.511	4.318	50	30		JIEARM
O=C([O-])c1cccc(NC2=CC(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)c1	ZINC000103720998	569837424	/nfs/dbraw/zinc/83/74/24/569837424.db2.gz	BGXQTBYVUCABIP-QOMWVZHYSA-N	-1	0	466.902	4.409	50	30		JIEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H]3CCCc4ccccc43)C1=O)O2	ZINC000263585727	570171254	/nfs/dbraw/zinc/17/12/54/570171254.db2.gz	LQNOZTDSJMIUBQ-ZNKXSVAXSA-N	-1	0	473.525	4.236	50	30		JIEARM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	ZINC000002936397	194174030	/nfs/dbraw/zinc/17/40/30/194174030.db2.gz	AVKXCDSWLPVFOM-OQLLNIDSSA-N	-1	0	491.725	4.342	50	30		JIEARM
COc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102564116	130211304	/nfs/dbraw/zinc/21/13/04/130211304.db2.gz	WABUPABAGCXXLJ-MOBKVPTQSA-N	-1	0	460.442	4.373	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(Cl)c2)s1	ZINC000102607204	130222505	/nfs/dbraw/zinc/22/25/05/130222505.db2.gz	YIXHFXPXJFOVRU-LDQGIYSBSA-N	-1	0	467.934	4.450	50	30		JIEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102733646	130277941	/nfs/dbraw/zinc/27/79/41/130277941.db2.gz	SOUOIDDSMLMXSA-NHFXJNLRSA-N	-1	0	454.866	4.280	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)s1	ZINC000102882683	130361538	/nfs/dbraw/zinc/36/15/38/130361538.db2.gz	MTFWQOLVDXOMGG-IBOXJLQUSA-N	-1	0	474.311	4.374	50	30		JIEARM
Cc1c(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C	ZINC000102893926	130376077	/nfs/dbraw/zinc/37/60/77/130376077.db2.gz	YZTWGONQRDQSBL-UVDRRRQGSA-N	-1	0	483.499	4.250	50	30		JIEARM
CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C	ZINC000009456487	518496875	/nfs/dbraw/zinc/49/68/75/518496875.db2.gz	RIERSXPBXADXFR-HXUWFJFHSA-N	-1	0	494.500	4.347	50	30		JIEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1	ZINC000009011802	519720566	/nfs/dbraw/zinc/72/05/66/519720566.db2.gz	TYDFOFGOROVGPJ-QFIPXVFZSA-N	-1	0	475.432	4.475	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000006390846	520533956	/nfs/dbraw/zinc/53/39/56/520533956.db2.gz	LLUPDKVFWJHIKW-DEDYPNTBSA-N	-1	0	483.542	4.265	50	30		JIEARM
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc([C@H](C)CC)cc3)C2=O)ccc1OCC#N	ZINC000009295834	520630006	/nfs/dbraw/zinc/63/00/06/520630006.db2.gz	OPUUKLFWIMWDMK-ZGPWBKFBSA-N	-1	0	463.559	4.332	50	30		JIEARM
COc1cc(/N=C2/N=C([O-])S/C2=C\c2cc3ccccc3n(C)c2=O)cc(OC)c1OC	ZINC000072401412	522012907	/nfs/dbraw/zinc/01/29/07/522012907.db2.gz	NJOFWKKXTAEQEZ-GRSHGNNSSA-N	-1	0	451.504	4.296	50	30		JIEARM
CCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Br)c3)S2)cc1	ZINC000009311629	523875756	/nfs/dbraw/zinc/87/57/56/523875756.db2.gz	WDVONNNXKDNYMC-LICLKQGHSA-N	-1	0	461.337	4.367	50	30		JIEARM
COc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1	ZINC000033707204	524501854	/nfs/dbraw/zinc/50/18/54/524501854.db2.gz	QGUBEYNZXCKCNQ-UHFFFAOYSA-N	-1	0	471.922	4.039	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccc(O)cc2)no1	ZINC000009461032	525049539	/nfs/dbraw/zinc/04/95/39/525049539.db2.gz	BZCSECPMVBCABW-GOSISDBHSA-N	-1	0	455.264	4.234	50	30		JIEARM
O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F	ZINC000008846495	527584196	/nfs/dbraw/zinc/58/41/96/527584196.db2.gz	GVIKOHHZZSGTBT-GOSISDBHSA-N	-1	0	462.271	4.031	50	30		JIEARM
CCCCCCCCCCCCOCCOCCOCCOCCOC(=O)/C=C/C(=O)[O-]	ZINC000102313489	534983408	/nfs/dbraw/zinc/98/34/08/534983408.db2.gz	MAOAUIZRPBIRSC-OUKQBFOZSA-N	-1	0	460.608	4.158	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102711347	536568315	/nfs/dbraw/zinc/56/83/15/536568315.db2.gz	QJQAHGUDAFIPEC-SELCWUDQSA-N	-1	0	456.285	4.418	50	30		JIEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	ZINC000001450439	553973728	/nfs/dbraw/zinc/97/37/28/553973728.db2.gz	HFSFKBXUXQYMSJ-LJQANCHMSA-N	-1	0	454.866	4.437	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000001481172	553977338	/nfs/dbraw/zinc/97/73/38/553977338.db2.gz	VCODQJJJDRLCLA-IBGZPJMESA-N	-1	0	494.525	4.038	50	30		JIEARM
C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OC	ZINC000002116235	554053358	/nfs/dbraw/zinc/05/33/58/554053358.db2.gz	NWNPSYNFPLRATC-UHFFFAOYSA-N	-1	0	451.519	4.148	50	30		JIEARM
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)[O-]	ZINC000002486828	554226774	/nfs/dbraw/zinc/22/67/74/554226774.db2.gz	QISSGVLDUYTUOO-UHFFFAOYSA-N	-1	0	477.307	4.049	50	30		JIEARM
C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	ZINC000004125960	554475757	/nfs/dbraw/zinc/47/57/57/554475757.db2.gz	REIGEQTWIALLJS-IBGZPJMESA-N	-1	0	451.479	4.333	50	30		JIEARM
CN=C(Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000006014704	554499849	/nfs/dbraw/zinc/49/98/49/554499849.db2.gz	IIOQRTBDMZUFNT-HNNXBMFYSA-N	-1	0	452.319	4.155	50	30		JIEARM
COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O	ZINC000006458911	554541830	/nfs/dbraw/zinc/54/18/30/554541830.db2.gz	KDTJYVNCZPNRAZ-CWSBKQHBSA-N	-1	0	465.502	4.024	50	30	biogenic	JIEARM
COC(=O)[C@@H](/N=C\c1cc([N+](=O)[O-])cc(Br)c1[O-])C12CC3CC(CC(C3)C1)C2	ZINC000008385571	554568616	/nfs/dbraw/zinc/56/86/16/554568616.db2.gz	JXNIORYWPWFIGP-DHRIGHNFSA-N	-1	0	451.317	4.240	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	ZINC000008740813	554642951	/nfs/dbraw/zinc/64/29/51/554642951.db2.gz	KSPVNYCBTMUVCF-LJQANCHMSA-N	-1	0	469.837	4.336	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000008892358	554780674	/nfs/dbraw/zinc/78/06/74/554780674.db2.gz	FUVBKXPUBXEAIP-OAQYLSRUSA-N	-1	0	452.463	4.127	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000008926487	554823242	/nfs/dbraw/zinc/82/32/42/554823242.db2.gz	UQBLFWJEDMZODF-FQEVSTJZSA-N	-1	0	472.881	4.472	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C)o2)nc1C	ZINC000008980877	554846818	/nfs/dbraw/zinc/84/68/18/554846818.db2.gz	KQXLJAWUHRHAMQ-QGZVFWFLSA-N	-1	0	452.488	4.313	50	30		JIEARM
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000008987673	554850191	/nfs/dbraw/zinc/85/01/91/554850191.db2.gz	PVLBBACCOIMTMV-MDRMPYQZSA-N	-1	0	470.437	4.476	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000008996209	554856495	/nfs/dbraw/zinc/85/64/95/554856495.db2.gz	CJWDFMWZBDEHDY-KRWDZBQOSA-N	-1	0	452.463	4.160	50	30		JIEARM
C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(C(=O)[O-])ccc2c1=O	ZINC000013147692	555346798	/nfs/dbraw/zinc/34/67/98/555346798.db2.gz	IKURKBLSVWGDHK-GFCCVEGCSA-N	-1	0	477.464	4.419	50	30		JIEARM
CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)COc3ccc(C#N)cc3)ccc2Cl)cc1	ZINC000009631581	555460812	/nfs/dbraw/zinc/46/08/12/555460812.db2.gz	ASTADVOYNDQYRM-UHFFFAOYSA-N	-1	0	485.949	4.429	50	30		JIEARM
Cc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3[O-])CC2)cc1	ZINC000019849073	555510839	/nfs/dbraw/zinc/51/08/39/555510839.db2.gz	ITDHDJYCNGMZGP-WSDLNYQXSA-N	-1	0	467.205	4.377	50	30		JIEARM
CCCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OCC	ZINC000019890700	555530205	/nfs/dbraw/zinc/53/02/05/555530205.db2.gz	KDNBLAJHXPVQSF-UHFFFAOYSA-N	-1	0	453.535	4.372	50	30		JIEARM
O=C([O-])c1ccc(CSc2nc3n(n2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)CCCC2=N3)cc1	ZINC000020134288	555658839	/nfs/dbraw/zinc/65/88/39/555658839.db2.gz	JKLCVDTUNUNYNW-FQEVSTJZSA-N	-1	0	477.502	4.199	50	30		JIEARM
O=C([O-])c1ccc(CSc2nc3n(n2)[C@H](c2ccccc2[N+](=O)[O-])C2C(=O)CCCC2=N3)cc1	ZINC000020327909	555773927	/nfs/dbraw/zinc/77/39/27/555773927.db2.gz	LZUGJYKVCSWBDC-HXUWFJFHSA-N	-1	0	477.502	4.199	50	30		JIEARM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2n[nH]c(C)c2[C@H]3c2ccc(C(=O)[O-])cc2)cc1OC	ZINC000018199496	556306857	/nfs/dbraw/zinc/30/68/57/556306857.db2.gz	MYOFKIVAODJDOG-GAJHUEQPSA-N	-1	0	459.502	4.392	50	30		JIEARM
Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)c(C)n2C)sc1C(=O)N1CCC(C)CC1	ZINC000065036216	569653136	/nfs/dbraw/zinc/65/31/36/569653136.db2.gz	VLDRBFWCSRZHLE-UHFFFAOYSA-N	-1	0	497.646	4.310	50	30		JIEARM
Cc1cccc(-n2[n-]c(C(C)C)c(C=C3NC(=O)N(Cc4ccccc4C#N)C3=O)c2=O)c1C	ZINC000035829543	569713121	/nfs/dbraw/zinc/71/31/21/569713121.db2.gz	PUBZXYFIHXCGTG-MTJSOVHGSA-N	-1	0	455.518	4.283	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc([N+](=O)[O-])c4C)c3=O)n2)cc1	ZINC000100527741	569763874	/nfs/dbraw/zinc/76/38/74/569763874.db2.gz	VMYYTMOPLLZVOU-LYBHJNIJSA-N	-1	0	450.480	4.226	50	30		JIEARM
COc1ccc(-c2cnc(-n3[n-]c(C)c([C@@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)s2)cc1	ZINC000100553785	569764446	/nfs/dbraw/zinc/76/44/46/569764446.db2.gz	YKRYGMUMLGGXKD-NQIIRXRSSA-N	-1	0	493.976	4.429	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2)nc1C	ZINC000102931090	569828212	/nfs/dbraw/zinc/82/82/12/569828212.db2.gz	KTROLRMJGKJHCL-SELCWUDQSA-N	-1	0	466.490	4.394	50	30		JIEARM
N#CC(=C([O-])c1cn(-c2cccc(Br)c2)nn1)c1nc(-c2ccccn2)cs1	ZINC000048366838	569845994	/nfs/dbraw/zinc/84/59/94/569845994.db2.gz	RWVJBHINGVBHEW-AWEZNQCLSA-N	-1	0	451.309	4.038	50	30		JIEARM
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(C(=O)[O-])cc3)CC(=O)O4)C2=O)c1OC	ZINC000218115843	569882715	/nfs/dbraw/zinc/88/27/15/569882715.db2.gz	RKUFXHKFDMLOHE-UZQMFHLOSA-N	-1	0	472.449	4.459	50	30	biogenic	JIEARM
COc1c(Br)cc(Br)cc1C=NNc1nnc2c3ccccc3nc-2[n-]1	ZINC000252628510	570088863	/nfs/dbraw/zinc/08/88/63/570088863.db2.gz	SRTWXRNCBVLUOG-UHFFFAOYSA-N	-1	0	476.132	4.486	50	30		JIEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000253499753	570101086	/nfs/dbraw/zinc/10/10/86/570101086.db2.gz	NAEFEKWELWZJIA-BWHFHPFWSA-N	-1	0	485.621	4.286	50	30		JIEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H]3CCCc4ccccc43)C1=O)O2	ZINC000263585726	570171168	/nfs/dbraw/zinc/17/11/68/570171168.db2.gz	LQNOZTDSJMIUBQ-KMTANGGUSA-N	-1	0	473.525	4.236	50	30		JIEARM
N#Cc1ccc(COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000003253217	194252390	/nfs/dbraw/zinc/25/23/90/194252390.db2.gz	QTTXKJYKJKWPLS-UHFFFAOYSA-N	-1	0	471.332	4.479	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1	ZINC000102485954	130139754	/nfs/dbraw/zinc/13/97/54/130139754.db2.gz	BMVDIESKRYXDSY-NPJIAGGLSA-N	-1	0	473.525	4.348	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(Cl)cc2)s1	ZINC000102571555	130214357	/nfs/dbraw/zinc/21/43/57/130214357.db2.gz	QCTPWGBCUSQMQS-CUJAVGSNSA-N	-1	0	467.934	4.450	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(Cl)c2)s1	ZINC000102607212	130222574	/nfs/dbraw/zinc/22/25/74/130222574.db2.gz	YIXHFXPXJFOVRU-CUJAVGSNSA-N	-1	0	467.934	4.450	50	30		JIEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102696051	130242569	/nfs/dbraw/zinc/24/25/69/130242569.db2.gz	JHUNWJOGIWINBY-YDJIHCHBSA-N	-1	0	454.866	4.280	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000102718425	130264721	/nfs/dbraw/zinc/26/47/21/130264721.db2.gz	BAORURHCFFVENR-SELCWUDQSA-N	-1	0	482.489	4.012	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000102733831	130278010	/nfs/dbraw/zinc/27/80/10/130278010.db2.gz	MEHRLQVRCGWYDP-SELCWUDQSA-N	-1	0	466.490	4.312	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102734010	130278294	/nfs/dbraw/zinc/27/82/94/130278294.db2.gz	NWAUFXCKKWMSDN-MRJHHRETSA-N	-1	0	458.426	4.142	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000102881694	130358646	/nfs/dbraw/zinc/35/86/46/130358646.db2.gz	MZGNTDBPBRWXSF-YDJIHCHBSA-N	-1	0	466.515	4.185	50	30		JIEARM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC	ZINC000009259551	518317521	/nfs/dbraw/zinc/31/75/21/518317521.db2.gz	JBUBWLHISWZKEY-MHWRWJLKSA-N	-1	0	459.285	4.071	50	30		JIEARM
COc1cc(Br)c(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC	ZINC000008438496	522018670	/nfs/dbraw/zinc/01/86/70/522018670.db2.gz	NFFOCSHNOHVZJI-PAFNDRTPSA-N	-1	0	477.336	4.398	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1	ZINC000009124659	522164519	/nfs/dbraw/zinc/16/45/19/522164519.db2.gz	RBAKUQOKKHKIOS-ZUOKHONESA-N	-1	0	476.510	4.036	50	30		JIEARM
CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000009993265	522250477	/nfs/dbraw/zinc/25/04/77/522250477.db2.gz	SYIGOFAAVZVTNQ-QFIPXVFZSA-N	-1	0	454.498	4.115	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000009302160	522420238	/nfs/dbraw/zinc/42/02/38/522420238.db2.gz	UBOYUSYZXXFCBU-QGZVFWFLSA-N	-1	0	497.460	4.068	50	30		JIEARM
COc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nnc(C)s2)ccc1O	ZINC000009557330	522919115	/nfs/dbraw/zinc/91/91/15/522919115.db2.gz	UUZMJNTYGTWZPX-LJQANCHMSA-N	-1	0	463.471	4.090	50	30		JIEARM
COc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nnc(C)s2)ccc1O	ZINC000009557331	522955441	/nfs/dbraw/zinc/95/54/41/522955441.db2.gz	UUZMJNTYGTWZPX-IBGZPJMESA-N	-1	0	463.471	4.090	50	30		JIEARM
COc1cc([N+](=O)[O-])cc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1[O-]	ZINC000036079812	522972597	/nfs/dbraw/zinc/97/25/97/522972597.db2.gz	DUJIEIHIIADYPR-ZVHZXABRSA-N	-1	0	472.465	4.427	50	30		JIEARM
COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nnc(C)s4)[C@H]3c3cccc(O)c3)oc21	ZINC000009662833	524258146	/nfs/dbraw/zinc/25/81/46/524258146.db2.gz	GOXSMHOPCCZUCY-SFHVURJKSA-N	-1	0	463.471	4.090	50	30		JIEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009379891	524385943	/nfs/dbraw/zinc/38/59/43/524385943.db2.gz	CGWVPWFRPPZZNC-NRFANRHFSA-N	-1	0	475.413	4.295	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)s1	ZINC000009424211	526353675	/nfs/dbraw/zinc/35/36/75/526353675.db2.gz	SAZSHFBHPUKEHH-GOSISDBHSA-N	-1	0	469.906	4.054	50	30		JIEARM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl	ZINC000001133374	553914769	/nfs/dbraw/zinc/91/47/69/553914769.db2.gz	LJZUDSFLAMVLKM-UHFFFAOYSA-N	-1	0	475.328	4.449	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)nc1C	ZINC000001155481	553918676	/nfs/dbraw/zinc/91/86/76/553918676.db2.gz	PGSQFENQPNHADY-QGZVFWFLSA-N	-1	0	452.463	4.160	50	30		JIEARM
O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1	ZINC000002019790	554008909	/nfs/dbraw/zinc/00/89/09/554008909.db2.gz	XTFNPKDYCLFGPV-OMCISZLKSA-N	-1	0	461.022	4.147	50	30	in-vitro	JIEARM
Cc1cc(C=C2C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1	ZINC000002730313	554314675	/nfs/dbraw/zinc/31/46/75/554314675.db2.gz	MHCLHIWPNZKBTL-YDZHTSKRSA-N	-1	0	454.486	4.477	50	30		JIEARM
C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc1OC	ZINC000006574301	554552075	/nfs/dbraw/zinc/55/20/75/554552075.db2.gz	CGHXUGZPFNBQCE-WJDWOHSUSA-N	-1	0	485.334	4.251	50	30		JIEARM
O=c1[nH][n-]c(CSc2ccc(Br)cc2)c1N=Nc1ccc(Br)cc1	ZINC000008396735	554571701	/nfs/dbraw/zinc/57/17/01/554571701.db2.gz	OYTPICMRMNTHIW-UHFFFAOYSA-N	-1	0	468.174	4.258	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	ZINC000008740814	554642855	/nfs/dbraw/zinc/64/28/55/554642855.db2.gz	KSPVNYCBTMUVCF-IBGZPJMESA-N	-1	0	469.837	4.336	50	30		JIEARM
CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1	ZINC000008845225	554741691	/nfs/dbraw/zinc/74/16/91/554741691.db2.gz	USXDKRVORDCZNT-OAQYLSRUSA-N	-1	0	478.526	4.486	50	30		JIEARM
O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F	ZINC000008846496	554745205	/nfs/dbraw/zinc/74/52/05/554745205.db2.gz	GVIKOHHZZSGTBT-SFHVURJKSA-N	-1	0	462.271	4.031	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000008894877	554784416	/nfs/dbraw/zinc/78/44/16/554784416.db2.gz	BSKGBQOPRFSULS-QFIPXVFZSA-N	-1	0	474.469	4.117	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2cccs2)nc1C	ZINC000008895393	554785145	/nfs/dbraw/zinc/78/51/45/554785145.db2.gz	WLPZLYAIUZXBOU-INIZCTEOSA-N	-1	0	470.528	4.091	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000009010546	554863985	/nfs/dbraw/zinc/86/39/85/554863985.db2.gz	QYTMMVQHHATTII-YKATVRGKSA-N	-1	0	463.486	4.038	50	30		JIEARM
C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(Br)cc1	ZINC000009042074	554869272	/nfs/dbraw/zinc/86/92/72/554869272.db2.gz	JGBBUXCVILTCGN-GFCCVEGCSA-N	-1	0	455.337	4.190	50	30		JIEARM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1	ZINC000009263181	555038009	/nfs/dbraw/zinc/03/80/09/555038009.db2.gz	VJNRWDWSBMJAAH-OYKKKHCWSA-N	-1	0	476.492	4.236	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009462969	555232479	/nfs/dbraw/zinc/23/24/79/555232479.db2.gz	CQWGNHIIKWHVHA-OAQYLSRUSA-N	-1	0	461.430	4.239	50	30		JIEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000013570440	555508899	/nfs/dbraw/zinc/50/88/99/555508899.db2.gz	DKYCJTOTHOWYIB-NRFANRHFSA-N	-1	0	452.438	4.312	50	30		JIEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=NNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	ZINC000018191893	556301260	/nfs/dbraw/zinc/30/12/60/556301260.db2.gz	LLVSXCZZHHITNR-LVWGJNHUSA-N	-1	0	466.950	4.271	50	30		JIEARM
CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)N=S(=O)([O-])c2ccc(C)cc2)cc1	ZINC000038228051	563133494	/nfs/dbraw/zinc/13/34/94/563133494.db2.gz	HZVLFTCYCLXTGV-UHFFFAOYSA-N	-1	0	491.617	4.343	50	30	investigational	JIEARM
Cc1nc(-c2csc(S(=O)(=O)[N-]c3cccc(C#N)c3)c2)sc1C(=O)N1CCCCC1	ZINC000065117134	569667000	/nfs/dbraw/zinc/66/70/00/569667000.db2.gz	ZUNZRIJQLVPQIJ-UHFFFAOYSA-N	-1	0	472.617	4.479	50	30		JIEARM
COC(=O)C[C@H](c1ccc(C#N)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000096222573	569739704	/nfs/dbraw/zinc/73/97/04/569739704.db2.gz	UHKWZBTUHKEELJ-QGZVFWFLSA-N	-1	0	457.438	4.143	50	30	biogenic	JIEARM
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1ccc(OC(F)(F)Cl)cc1	ZINC000100107844	569753075	/nfs/dbraw/zinc/75/30/75/569753075.db2.gz	PBPGJTZRLOGRLT-OEBSBLQASA-N	-1	0	483.880	4.143	50	30		JIEARM
Cc1ccc(N2C(=O)C(=CNc3ccc(Br)c(Cl)c3)C(=O)[N-]C2=S)cc1	ZINC000100200659	569755144	/nfs/dbraw/zinc/75/51/44/569755144.db2.gz	PPCQNZXOXZMBAP-FCQRQVBFSA-N	-1	0	450.745	4.177	50	30		JIEARM
COc1ccc(C(=O)C=CNc2ccccc2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1	ZINC000100331588	569757598	/nfs/dbraw/zinc/75/75/98/569757598.db2.gz	AYGQQTNDNRVHKO-BUHFOSPRSA-N	-1	0	483.502	4.221	50	30		JIEARM
COc1ccc(-c2cnc(-n3[n-]c(C)c([C@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)s2)cc1	ZINC000100553789	569764451	/nfs/dbraw/zinc/76/44/51/569764451.db2.gz	YKRYGMUMLGGXKD-WIYYLYMNSA-N	-1	0	493.976	4.429	50	30		JIEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1	ZINC000101502800	569800999	/nfs/dbraw/zinc/80/09/99/569800999.db2.gz	PTMLWDRYLIJHQL-MOBKVPTQSA-N	-1	0	475.432	4.319	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000102931355	569828474	/nfs/dbraw/zinc/82/84/74/569828474.db2.gz	MMYZBBKQCFSWLR-GHNGSUTGSA-N	-1	0	493.497	4.163	50	30		JIEARM
CC(C)[C@H](NC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(=O)[O-]	ZINC000252602112	570085154	/nfs/dbraw/zinc/08/51/54/570085154.db2.gz	FFOFTYSLCWUXBX-YTOXKPDJSA-N	-1	0	487.637	4.436	50	30		JIEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC3=CCCCC3)C1=O)O2	ZINC000253405976	570097021	/nfs/dbraw/zinc/09/70/21/570097021.db2.gz	IPMWFGXPHWGIPW-DPYYHXFJSA-N	-1	0	451.519	4.049	50	30		JIEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCCCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533372	570103281	/nfs/dbraw/zinc/10/32/81/570103281.db2.gz	JDITZWADFKGZGB-XPMQJPLESA-N	-1	0	484.637	4.057	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000102500345	130154533	/nfs/dbraw/zinc/15/45/33/130154533.db2.gz	ILHHIWOWBRBQMH-HVESIFNPSA-N	-1	0	484.555	4.325	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102521512	130173916	/nfs/dbraw/zinc/17/39/16/130173916.db2.gz	XBQRJOXMVQXFKN-YDJIHCHBSA-N	-1	0	472.881	4.315	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1OC	ZINC000102697364	130243519	/nfs/dbraw/zinc/24/35/19/130243519.db2.gz	NMZOMZFBYKDBOJ-YDJIHCHBSA-N	-1	0	454.866	4.280	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000102716776	130262854	/nfs/dbraw/zinc/26/28/54/130262854.db2.gz	AVXOUEBPSVEIFD-SELCWUDQSA-N	-1	0	466.490	4.312	50	30		JIEARM
CCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	ZINC000102717095	130263271	/nfs/dbraw/zinc/26/32/71/130263271.db2.gz	BNCAAOBMZXAZJL-HVESIFNPSA-N	-1	0	484.555	4.325	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000102801417	130310094	/nfs/dbraw/zinc/31/00/94/130310094.db2.gz	LJVJAPXHUFXDFT-GHNGSUTGSA-N	-1	0	493.497	4.163	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000002969188	520533695	/nfs/dbraw/zinc/53/36/95/520533695.db2.gz	LLUPDKVFWJHIKW-MOSHPQCFSA-N	-1	0	483.542	4.265	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000009339581	522420996	/nfs/dbraw/zinc/42/09/96/522420996.db2.gz	UBOYUSYZXXFCBU-KRWDZBQOSA-N	-1	0	497.460	4.068	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccnc2)nc1C	ZINC000009160380	522421693	/nfs/dbraw/zinc/42/16/93/522421693.db2.gz	ABMMLXQHUMNZAL-LJQANCHMSA-N	-1	0	493.541	4.203	50	30		JIEARM
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cc(Cl)cc(Cl)c1	ZINC000013661411	523699040	/nfs/dbraw/zinc/69/90/40/523699040.db2.gz	ISBKISPBYJNBKA-BXPXOOBPSA-N	-1	0	452.319	4.282	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000016806164	526354119	/nfs/dbraw/zinc/35/41/19/526354119.db2.gz	XXHSIZSTHSCMNS-GOSISDBHSA-N	-1	0	462.443	4.284	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(F)cc2)s1	ZINC000009363593	526355097	/nfs/dbraw/zinc/35/50/97/526355097.db2.gz	FVRXOJMNQHVZHZ-NSPYISDASA-N	-1	0	451.479	4.092	50	30		JIEARM
O=C([O-])c1ccc(COc2ccc(Br)cc2CN=Nc2ncccc2[N+](=O)[O-])cc1	ZINC000009264900	526369372	/nfs/dbraw/zinc/36/93/72/526369372.db2.gz	RAVAQRGADVKQIY-FOKLQQMPSA-N	-1	0	471.267	4.476	50	30		JIEARM
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(C)cc(C)c4o3)cc2)c1C	ZINC000002440834	526641043	/nfs/dbraw/zinc/64/10/43/526641043.db2.gz	GALAUPKLHCAKIT-UHFFFAOYSA-N	-1	0	467.503	4.452	50	30		JIEARM
N#Cc1ccccc1CN1C(=O)NC(=Cc2c(Cc3cccs3)[n-]n(-c3ccccc3)c2=O)C1=O	ZINC000016534190	526736001	/nfs/dbraw/zinc/73/60/01/526736001.db2.gz	ZQHOKSJRNXUVOQ-UCQKPKSFSA-N	-1	0	481.537	4.195	50	30		JIEARM
O=C(N=S(=O)([O-])c1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(Cl)cc(Oc2ccccc2)n1	ZINC000004015290	527337919	/nfs/dbraw/zinc/33/79/19/527337919.db2.gz	YDYASJJZXVOIHD-UHFFFAOYSA-N	-1	0	484.277	4.199	50	30		JIEARM
O=[N+]([O-])c1ccc(/N=C/c2cc(I)cc(I)c2[O-])cc1	ZINC000012428968	527345756	/nfs/dbraw/zinc/34/57/56/527345756.db2.gz	MQPIEKIYEIBZKM-FRKPEAEDSA-N	-1	0	494.026	4.260	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000102799917	536853555	/nfs/dbraw/zinc/85/35/55/536853555.db2.gz	LWRCRXSCUHSRLR-HVESIFNPSA-N	-1	0	450.716	4.171	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000102878699	536854458	/nfs/dbraw/zinc/85/44/58/536854458.db2.gz	ZCEMTALXXIQZAT-WOOAAIBNSA-N	-1	0	450.318	4.379	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccccc2OC)nc1C	ZINC000001153133	553917386	/nfs/dbraw/zinc/91/73/86/553917386.db2.gz	AWYIWEYVODAHLR-IBGZPJMESA-N	-1	0	494.525	4.038	50	30		JIEARM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc(OCC)c1O	ZINC000001169907	553922235	/nfs/dbraw/zinc/92/22/35/553922235.db2.gz	KNUSMYZJNDLIJU-DHDCSXOGSA-N	-1	0	461.301	4.493	50	30		JIEARM
[O-]c1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1	ZINC000008386781	554569597	/nfs/dbraw/zinc/56/95/97/554569597.db2.gz	LAPHMWTWFSTLJL-YDZHTSKRSA-N	-1	0	494.825	4.420	50	30		JIEARM
CCN=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000008456644	554600486	/nfs/dbraw/zinc/60/04/86/554600486.db2.gz	BQIPIBWLYQQZRQ-MRXNPFEDSA-N	-1	0	465.453	4.066	50	30		JIEARM
O=C1C(=O)N(c2nncs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1	ZINC000008817999	554701177	/nfs/dbraw/zinc/70/11/77/554701177.db2.gz	HRZBGMXZWFINQR-OAHLLOKOSA-N	-1	0	460.284	4.223	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C)cc2)nc1C	ZINC000008915029	554808111	/nfs/dbraw/zinc/80/81/11/554808111.db2.gz	MQQCXMSOZSGXFV-INIZCTEOSA-N	-1	0	454.529	4.391	50	30		JIEARM
COc1ccc(-c2nc(SCC(=O)c3cc(C)n(CC(F)(F)F)c3C)[n-]c(=O)c2C#N)cc1	ZINC000009534786	555328972	/nfs/dbraw/zinc/32/89/72/555328972.db2.gz	KODJQHGBXOUYQW-UHFFFAOYSA-N	-1	0	476.480	4.273	50	30		JIEARM
C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nc2cc(C(=O)[O-])ccc2c1=O	ZINC000013145885	555343751	/nfs/dbraw/zinc/34/37/51/555343751.db2.gz	OZMGJDSVMLCQRL-UHFFFAOYSA-N	-1	0	451.548	4.354	50	30		JIEARM
COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000013571415	555510020	/nfs/dbraw/zinc/51/00/20/555510020.db2.gz	RVPJZOQAMUDKDZ-HXUWFJFHSA-N	-1	0	454.866	4.437	50	30		JIEARM
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O	ZINC000013600885	555530028	/nfs/dbraw/zinc/53/00/28/555530028.db2.gz	DNVCDISBWNYLCX-SXGWCWSVSA-N	-1	0	461.301	4.229	50	30		JIEARM
COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1OC	ZINC000013689277	555582604	/nfs/dbraw/zinc/58/26/04/555582604.db2.gz	XDXIIWMKRDLKDT-MRXNPFEDSA-N	-1	0	455.492	4.055	50	30		JIEARM
Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c(C)c1	ZINC000010211760	555646390	/nfs/dbraw/zinc/64/63/90/555646390.db2.gz	SYXDIXJVWHYOEP-IBGZPJMESA-N	-1	0	491.569	4.468	50	30		JIEARM
COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000013940411	555650901	/nfs/dbraw/zinc/65/09/01/555650901.db2.gz	IXITUXXYSYDFQK-GKSUEIBXSA-N	-1	0	477.336	4.155	50	30		JIEARM
C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O	ZINC000013943718	555654763	/nfs/dbraw/zinc/65/47/63/555654763.db2.gz	SRJPTLINWYYKJR-PTGBLXJZSA-N	-1	0	485.496	4.243	50	30		JIEARM
COc1cc([C@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1[O-]	ZINC000018194620	556301988	/nfs/dbraw/zinc/30/19/88/556301988.db2.gz	OFVDLSVSAAIVHE-WGBQGACBSA-N	-1	0	477.433	4.208	50	30		JIEARM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2n[nH]c(C)c2[C@H]3c2ccc(C(=O)[O-])cc2)cc1OC	ZINC000018199498	556306772	/nfs/dbraw/zinc/30/67/72/556306772.db2.gz	MYOFKIVAODJDOG-UZUQRXQVSA-N	-1	0	459.502	4.392	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000008441425	569590395	/nfs/dbraw/zinc/59/03/95/569590395.db2.gz	RMQAWQKIXYOEQX-OAQYLSRUSA-N	-1	0	452.463	4.127	50	30		JIEARM
C=CCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1	ZINC000065074587	569657194	/nfs/dbraw/zinc/65/71/94/569657194.db2.gz	RLPOGTCZWZPDND-UHFFFAOYSA-N	-1	0	494.392	4.415	50	30		JIEARM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1N=Nc1cccc(-c2cccc(-c3nn[nH]n3)c2)c1O	ZINC000095092808	569721618	/nfs/dbraw/zinc/72/16/18/569721618.db2.gz	IIBBJCNVTRCTDV-HPNDGRJYSA-N	-1	0	466.505	4.047	50	30	investigational	JIEARM
COC(=O)C[C@@H](c1ccc(C#N)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000096222571	569739586	/nfs/dbraw/zinc/73/95/86/569739586.db2.gz	UHKWZBTUHKEELJ-KRWDZBQOSA-N	-1	0	457.438	4.143	50	30	biogenic	JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4c(C)cccc4[N+](=O)[O-])c3=O)n2)cc1	ZINC000100006038	569751247	/nfs/dbraw/zinc/75/12/47/569751247.db2.gz	JNZBKNCFTFRSOM-CLCOLTQESA-N	-1	0	450.480	4.226	50	30		JIEARM
COc1ccc(C(=O)C=CNc2ccccc2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000100301603	569757107	/nfs/dbraw/zinc/75/71/07/569757107.db2.gz	UYEXYTUBAXNPKR-YPKPFQOOSA-N	-1	0	483.502	4.221	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000101072891	569781409	/nfs/dbraw/zinc/78/14/09/569781409.db2.gz	YDZPDSDQBFUIEY-IBOXJLQUSA-N	-1	0	486.303	4.440	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000101101567	569782846	/nfs/dbraw/zinc/78/28/46/569782846.db2.gz	HVYWQCWJQFTVGA-SELCWUDQSA-N	-1	0	499.342	4.303	50	30		JIEARM
CC(C)[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000252679401	570094377	/nfs/dbraw/zinc/09/43/77/570094377.db2.gz	LVVRSDDTONALDH-JVFRDPAMSA-N	-1	0	474.642	4.298	50	30		JIEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533348	570103303	/nfs/dbraw/zinc/10/33/03/570103303.db2.gz	INPMONBEAXDEKQ-OZFLFZAISA-N	-1	0	498.664	4.302	50	30		JIEARM
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCCCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533370	570103304	/nfs/dbraw/zinc/10/33/04/570103304.db2.gz	JDITZWADFKGZGB-WQAPDNTRSA-N	-1	0	484.637	4.057	50	30		JIEARM
O=C([O-])c1ccc(NC(=S)N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1	ZINC000004255629	194385874	/nfs/dbraw/zinc/38/58/74/194385874.db2.gz	WBOJCWOYILQUBZ-UHFFFAOYSA-N	-1	0	473.963	4.160	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000102368993	130123254	/nfs/dbraw/zinc/12/32/54/130123254.db2.gz	SGBGKKVQVKTXNR-WOOAAIBNSA-N	-1	0	480.502	4.168	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C)o2)nc1C	ZINC000102526716	130179101	/nfs/dbraw/zinc/17/91/01/130179101.db2.gz	AZSHYXSFLBGCFO-GROYHEBESA-N	-1	0	452.488	4.156	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000102617871	130225419	/nfs/dbraw/zinc/22/54/19/130225419.db2.gz	DEVMEVQEMCQKDK-AYWGPLOBSA-N	-1	0	473.481	4.337	50	30		JIEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	ZINC000102716624	130262789	/nfs/dbraw/zinc/26/27/89/130262789.db2.gz	LMFFVWJNBYYXMZ-GHNGSUTGSA-N	-1	0	482.514	4.165	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2F)nc1C	ZINC000102722411	130267589	/nfs/dbraw/zinc/26/75/89/130267589.db2.gz	MKIWQWFCUXOVFH-SELCWUDQSA-N	-1	0	466.490	4.312	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C	ZINC000102873770	130345530	/nfs/dbraw/zinc/34/55/30/130345530.db2.gz	LTQUVIPCXWPCBO-SELCWUDQSA-N	-1	0	482.514	4.165	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1	ZINC000102895230	130377205	/nfs/dbraw/zinc/37/72/05/130377205.db2.gz	LYBAVVRRLXQUAB-WOOAAIBNSA-N	-1	0	493.541	4.048	50	30		JIEARM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OCC	ZINC000015821564	518319859	/nfs/dbraw/zinc/31/98/59/518319859.db2.gz	WNQAEKWCCRSMRL-GDNBJRDFSA-N	-1	0	492.837	4.436	50	30		JIEARM
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(C)c(Cl)c1	ZINC000018136356	518843458	/nfs/dbraw/zinc/84/34/58/518843458.db2.gz	YWMFYWQUFWPKFD-UEAMBXKFSA-N	-1	0	457.939	4.493	50	30		JIEARM
C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1OC	ZINC000002972872	519003982	/nfs/dbraw/zinc/00/39/82/519003982.db2.gz	QNHROZMDABMMKY-OVCLIPMQSA-N	-1	0	491.725	4.342	50	30		JIEARM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br	ZINC000009310906	519014532	/nfs/dbraw/zinc/01/45/32/519014532.db2.gz	XKINROGJFDHPAV-GZTJUZNOSA-N	-1	0	455.308	4.297	50	30		JIEARM
C=CCSc1nnc2c(n1)O[C@H](c1cc(OCC)c([O-])c([N+](=O)[O-])c1)Nc1ccccc1-2	ZINC000015016316	519092626	/nfs/dbraw/zinc/09/26/26/519092626.db2.gz	ZDBAFUIZTULTSK-LJQANCHMSA-N	-1	0	453.480	4.332	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccccc2OCC(=O)[O-])C1=O	ZINC000009295798	520533027	/nfs/dbraw/zinc/53/30/27/520533027.db2.gz	RHIPJQMSZRBHMA-BOPFTXTBSA-N	-1	0	459.907	4.347	50	30		JIEARM
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OCc1ccc(Cl)cc1Cl	ZINC000016115221	520640280	/nfs/dbraw/zinc/64/02/80/520640280.db2.gz	KTHJULAPAWMBGF-KNQBZKNYSA-N	-1	0	496.372	4.367	50	30		JIEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(O)c1	ZINC000009144595	520896354	/nfs/dbraw/zinc/89/63/54/520896354.db2.gz	MCMIKRBLHQVRRF-QJOMJCCJSA-N	-1	0	456.325	4.469	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000009073421	521612053	/nfs/dbraw/zinc/61/20/53/521612053.db2.gz	KKEQEFGGFQPSBF-MRXNPFEDSA-N	-1	0	499.526	4.381	50	30		JIEARM
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc([N+](=O)[O-])c1[O-]	ZINC000015686231	522921009	/nfs/dbraw/zinc/92/10/09/522921009.db2.gz	JVRIJVCIKGBWOP-JOCHJYFZSA-N	-1	0	451.479	4.472	50	30		JIEARM
CN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(N2CCOCC2)cc1	ZINC000016188911	523675283	/nfs/dbraw/zinc/67/52/83/523675283.db2.gz	KCTYJQJLYYYYLK-KFLOGIKRSA-N	-1	0	488.569	4.246	50	30		JIEARM
Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1C(=O)OCc1cn2ccccc2c1C#N	ZINC000014852296	525002594	/nfs/dbraw/zinc/00/25/94/525002594.db2.gz	GHRRUPWRVMMQIH-UHFFFAOYSA-N	-1	0	463.490	4.416	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC	ZINC000008662352	525218033	/nfs/dbraw/zinc/21/80/33/525218033.db2.gz	STUWNQZCUZVIMZ-HSZRJFAPSA-N	-1	0	473.481	4.493	50	30		JIEARM
[O-]c1c(I)cc(I)cc1/C=N/c1ccc(F)cc1	ZINC000012428967	526330503	/nfs/dbraw/zinc/33/05/03/526330503.db2.gz	APYZWFOHUIPZDS-REZTVBANSA-N	-1	0	467.019	4.491	50	30		JIEARM
O=C([O-])c1ccc(CSc2nc3n(n2)[C@@H](c2cccc([N+](=O)[O-])c2)C2C(=O)CCCC2=N3)cc1	ZINC000020327874	526368503	/nfs/dbraw/zinc/36/85/03/526368503.db2.gz	CJYKMHNEJMBAJB-FQEVSTJZSA-N	-1	0	477.502	4.199	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000102804894	536854397	/nfs/dbraw/zinc/85/43/97/536854397.db2.gz	GIENISXSDMIPLA-LFVOPCPISA-N	-1	0	450.318	4.379	50	30		JIEARM
CCOc1ccc(NC(=S)N=S(=O)([O-])c2cc(Br)ccc2OCC)cc1	ZINC000000702806	553761731	/nfs/dbraw/zinc/76/17/31/553761731.db2.gz	FMAKRFVNJMUIAO-UHFFFAOYSA-N	-1	0	459.387	4.333	50	30		JIEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	ZINC000001481192	553977208	/nfs/dbraw/zinc/97/72/08/553977208.db2.gz	IQFAVUYCHBQPSB-SFHVURJKSA-N	-1	0	482.514	4.321	50	30		JIEARM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(OCC)c3)C2=O)cc1Br	ZINC000002063511	554018999	/nfs/dbraw/zinc/01/89/99/554018999.db2.gz	RMUZBNDVTJRRQU-GZTJUZNOSA-N	-1	0	487.375	4.244	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)cc2)cc1	ZINC000006196239	554518641	/nfs/dbraw/zinc/51/86/41/554518641.db2.gz	NXLGNTCXTFWSHB-LJQANCHMSA-N	-1	0	451.504	4.037	50	30		JIEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000006444677	554539040	/nfs/dbraw/zinc/53/90/40/554539040.db2.gz	IAXFKUNNBXKVTR-SFHVURJKSA-N	-1	0	471.922	4.300	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1	ZINC000006458931	554541992	/nfs/dbraw/zinc/54/19/92/554541992.db2.gz	QNGRWUBZEBOGJE-VXIGYJSRSA-N	-1	0	479.529	4.327	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000008740910	554643267	/nfs/dbraw/zinc/64/32/67/554643267.db2.gz	YFEICTYFBRPVTQ-HXUWFJFHSA-N	-1	0	482.876	4.215	50	30		JIEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	ZINC000008744148	554647197	/nfs/dbraw/zinc/64/71/97/554647197.db2.gz	NUPBQLUOAUUICA-HXUWFJFHSA-N	-1	0	465.531	4.425	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2F)nc1C	ZINC000008779279	554676198	/nfs/dbraw/zinc/67/61/98/554676198.db2.gz	ZZHPFKGGIPRCPM-OAHLLOKOSA-N	-1	0	458.492	4.222	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(OC)c2)nc1C	ZINC000008779286	554676258	/nfs/dbraw/zinc/67/62/58/554676258.db2.gz	RZNHXAJGWHNWMG-INIZCTEOSA-N	-1	0	470.528	4.091	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000008837281	554737895	/nfs/dbraw/zinc/73/78/95/554737895.db2.gz	WRAIIOPQRUOBOV-FQEVSTJZSA-N	-1	0	465.849	4.435	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000008854953	554750506	/nfs/dbraw/zinc/75/05/06/554750506.db2.gz	PCGUOESCPVLRLK-NRFANRHFSA-N	-1	0	452.463	4.127	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000008900415	554792534	/nfs/dbraw/zinc/79/25/34/554792534.db2.gz	BBCOYOWEUVQYJP-IBGZPJMESA-N	-1	0	496.516	4.477	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccccc2F)nc1C	ZINC000008920952	554817698	/nfs/dbraw/zinc/81/76/98/554817698.db2.gz	FAQZTVJKEDQSKO-LJQANCHMSA-N	-1	0	496.516	4.477	50	30		JIEARM
[O-]c1c(I)cc(I)cc1C=Nc1ccc2n[nH]cc2c1	ZINC000008951284	554833938	/nfs/dbraw/zinc/83/39/38/554833938.db2.gz	GZLDPCIINCAEAR-UBKPWBPPSA-N	-1	0	489.054	4.228	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000008996464	554857241	/nfs/dbraw/zinc/85/72/41/554857241.db2.gz	JPGMSROGBPLZDH-IBGZPJMESA-N	-1	0	452.850	4.206	50	30		JIEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1	ZINC000009011801	554864317	/nfs/dbraw/zinc/86/43/17/554864317.db2.gz	TYDFOFGOROVGPJ-JOCHJYFZSA-N	-1	0	475.432	4.475	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccco2)nc1C	ZINC000013552910	555492930	/nfs/dbraw/zinc/49/29/30/555492930.db2.gz	NYPLXJXTRHACQP-KRWDZBQOSA-N	-1	0	452.488	4.313	50	30		JIEARM
COc1ccc(-c2cnc(-n3[n-]c(C)c(N=Nc4cc([N+](=O)[O-])ccc4C)c3=O)s2)cc1	ZINC000013940779	555651722	/nfs/dbraw/zinc/65/17/22/555651722.db2.gz	MGOVUWLJDZFGCA-CLCOLTQESA-N	-1	0	450.480	4.226	50	30		JIEARM
O=C([O-])c1ccc(N2C(=O)C[C@H](SC(=NCCc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1	ZINC000095531870	569725510	/nfs/dbraw/zinc/72/55/10/569725510.db2.gz	XIYUKTRCGHYISQ-QFIPXVFZSA-N	-1	0	491.544	4.409	50	30		JIEARM
C#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2cccc(C(=O)[O-])c2)N(C)C1=O	ZINC000100322216	569757395	/nfs/dbraw/zinc/75/73/95/569757395.db2.gz	CPTYRCXWNVPPGF-LMCHCYRTSA-N	-1	0	471.332	4.393	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1	ZINC000100555141	569764438	/nfs/dbraw/zinc/76/44/38/569764438.db2.gz	NXLQOMUXTQZJLR-GHTZIAJQSA-N	-1	0	493.976	4.429	50	30		JIEARM
CCOc1cc([N+](=O)[O-])cc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCCC3)n2)c1[O-]	ZINC000037345774	569783246	/nfs/dbraw/zinc/78/32/46/569783246.db2.gz	TVAILCIFRIYODO-BUVRLJJBSA-N	-1	0	478.513	4.064	50	30		JIEARM
Cn1c([O-])c(C(=Nc2ccccc2)SCc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O	ZINC000102933479	569829091	/nfs/dbraw/zinc/82/90/91/569829091.db2.gz	AQAFWVQFNAVLQE-QJOMJCCJSA-N	-1	0	450.347	4.108	50	30		JIEARM
O=C1C=C(NCCc2cc(Br)c([O-])c(Br)c2)C(=O)c2ccccc21	ZINC000103109092	569832876	/nfs/dbraw/zinc/83/28/76/569832876.db2.gz	NVRCNBYIOHZECJ-UHFFFAOYSA-N	-1	0	451.114	4.012	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000104183114	569842514	/nfs/dbraw/zinc/84/25/14/569842514.db2.gz	IWUXMEQBVBAPAL-IDTYTIONSA-N	-1	0	458.492	4.065	50	30		JIEARM
CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3ccccc3C#N)c2=O)n1	ZINC000252462441	570081282	/nfs/dbraw/zinc/08/12/82/570081282.db2.gz	SGRAPWNTYHARRE-UHFFFAOYSA-N	-1	0	473.518	4.439	50	30		JIEARM
C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC	ZINC000252588928	570083765	/nfs/dbraw/zinc/08/37/65/570083765.db2.gz	AFYOKAFVQWRUNB-IWNQXXOGSA-N	-1	0	456.907	4.293	50	30		JIEARM
COc1cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Br)c1OC	ZINC000252624377	570088066	/nfs/dbraw/zinc/08/80/66/570088066.db2.gz	PMVZWCIUXXXCMA-FRAXMPBDSA-N	-1	0	477.336	4.398	50	30		JIEARM
Cc1[n-]n(-c2cccc(C(F)(F)F)c2)c(=O)c1N=Nc1ccc(OC(F)F)cc1[N+](=O)[O-]	ZINC000252625088	570088199	/nfs/dbraw/zinc/08/81/99/570088199.db2.gz	QCRYCVMSVMJPIB-UHFFFAOYSA-N	-1	0	457.315	4.406	50	30		JIEARM
C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OC	ZINC000004162606	194381620	/nfs/dbraw/zinc/38/16/20/194381620.db2.gz	RJNPMJBFVOXECP-UHFFFAOYSA-N	-1	0	483.948	4.249	50	30		JIEARM
COC(=O)[C@H](/N=C\c1cc([N+](=O)[O-])cc(Br)c1[O-])C12CC3CC(CC(C3)C1)C2	ZINC000008385569	194439108	/nfs/dbraw/zinc/43/91/08/194439108.db2.gz	JXNIORYWPWFIGP-HHVKUJKLSA-N	-1	0	451.317	4.240	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccc(O)cc2)no1	ZINC000102531868	130185339	/nfs/dbraw/zinc/18/53/39/130185339.db2.gz	LUCZEXMRGGIUIV-SELCWUDQSA-N	-1	0	455.264	4.077	50	30		JIEARM
COc1ccccc1[C@H]1C(=C([O-])c2ccc(Br)cc2)C(=O)C(=O)N1c1cc(C)on1	ZINC000102695095	130241504	/nfs/dbraw/zinc/24/15/04/130241504.db2.gz	GHTWNFZBGHMPRU-WOOAAIBNSA-N	-1	0	469.291	4.380	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1OC	ZINC000102697366	130243665	/nfs/dbraw/zinc/24/36/65/130243665.db2.gz	NMZOMZFBYKDBOJ-NHFXJNLRSA-N	-1	0	454.866	4.280	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102724274	130269039	/nfs/dbraw/zinc/26/90/39/130269039.db2.gz	DMIRRFAYNSWMTP-MRJHHRETSA-N	-1	0	463.446	4.306	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102734007	130278223	/nfs/dbraw/zinc/27/82/23/130278223.db2.gz	NWAUFXCKKWMSDN-JBCNATCCSA-N	-1	0	458.426	4.142	50	30		JIEARM
CCCCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102896296	130377991	/nfs/dbraw/zinc/37/79/91/130377991.db2.gz	UGFIIQNSWGPVGX-JBCNATCCSA-N	-1	0	452.463	4.390	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2cccnc2)cc1	ZINC000016266374	520884844	/nfs/dbraw/zinc/88/48/44/520884844.db2.gz	LKWFPTFNIVBNQD-SFHVURJKSA-N	-1	0	450.520	4.238	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000009041623	522419018	/nfs/dbraw/zinc/41/90/18/522419018.db2.gz	UXPAFXPUGISZRE-GOSISDBHSA-N	-1	0	493.497	4.238	50	30		JIEARM
COc1cc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	ZINC000009043299	522919205	/nfs/dbraw/zinc/91/92/05/522919205.db2.gz	JALYNLXDHGSVDW-LJQANCHMSA-N	-1	0	454.479	4.396	50	30		JIEARM
COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	ZINC000009123934	522956999	/nfs/dbraw/zinc/95/69/99/522956999.db2.gz	OGCQUJBCAXDGBU-SFHVURJKSA-N	-1	0	485.290	4.243	50	30		JIEARM
CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN(CCOC)CCOC)C2=O)c2cc(OC)ccc21	ZINC000020647600	523303543	/nfs/dbraw/zinc/30/35/43/523303543.db2.gz	QOBKQFOEWKCZKT-AFUMVMLFSA-N	-1	0	480.561	4.086	50	30		JIEARM
COc1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1	ZINC000002175632	523466676	/nfs/dbraw/zinc/46/66/76/523466676.db2.gz	MGARDUTWICHTPU-BIQZSBNKSA-N	-1	0	462.911	4.054	50	30		JIEARM
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1	ZINC000009993278	524890807	/nfs/dbraw/zinc/89/08/07/524890807.db2.gz	BEPXUNBFNJBAJV-JOCHJYFZSA-N	-1	0	471.481	4.066	50	30		JIEARM
Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(C(=O)[O-])cc2)cc1C	ZINC000044858922	525256479	/nfs/dbraw/zinc/25/64/79/525256479.db2.gz	DLWAHRKMLJRQEE-QHCPKHFHSA-N	-1	0	456.502	4.472	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000009110147	525386426	/nfs/dbraw/zinc/38/64/26/525386426.db2.gz	IQFPUCAJPMETOG-QHCPKHFHSA-N	-1	0	473.481	4.493	50	30		JIEARM
COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nc(C)c(C)s2)[C@@H]1c1cccnc1	ZINC000102736590	536546335	/nfs/dbraw/zinc/54/63/35/536546335.db2.gz	ONTBGVXSBCAWPP-SELCWUDQSA-N	-1	0	455.923	4.443	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000102878701	536854349	/nfs/dbraw/zinc/85/43/49/536854349.db2.gz	ZCEMTALXXIQZAT-LFVOPCPISA-N	-1	0	450.318	4.379	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(O)c(OCC)c2)cc1	ZINC000001462064	553975684	/nfs/dbraw/zinc/97/56/84/553975684.db2.gz	SOLZCLZVKZBBPR-HXUWFJFHSA-N	-1	0	466.515	4.429	50	30		JIEARM
O=c1c2c3c(sc2ncn1/N=C/c1cc(Br)cc(Br)c1[O-])CCCC3	ZINC000002207649	554093516	/nfs/dbraw/zinc/09/35/16/554093516.db2.gz	PVOHQQFCDRBPNB-QPSGOUHRSA-N	-1	0	483.185	4.450	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Br)cc2)s1	ZINC000002501857	554229396	/nfs/dbraw/zinc/22/93/96/554229396.db2.gz	FKCRFWYRYFSEKH-MRXNPFEDSA-N	-1	0	456.321	4.392	50	30		JIEARM
COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1COc1cc(F)ccc1[N+](=O)[O-]	ZINC000002791850	554347499	/nfs/dbraw/zinc/34/74/99/554347499.db2.gz	IQWOXXZJFSYPNW-GZIVZEMBSA-N	-1	0	453.402	4.022	50	30		JIEARM
COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1Cn1nc(C)c(Br)c1C	ZINC000002793669	554349408	/nfs/dbraw/zinc/34/94/08/554349408.db2.gz	WMSOFRSVESJTOW-QPSGOUHRSA-N	-1	0	471.331	4.019	50	30		JIEARM
Cc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000006459738	554542095	/nfs/dbraw/zinc/54/20/95/554542095.db2.gz	FWPHTQHMJRSUGB-OAQYLSRUSA-N	-1	0	452.463	4.127	50	30		JIEARM
C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1Cl	ZINC000006645200	554557424	/nfs/dbraw/zinc/55/74/24/554557424.db2.gz	BGKWFQYSZGICSC-DHDCSXOGSA-N	-1	0	463.342	4.398	50	30		JIEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)c1	ZINC000008744245	554647476	/nfs/dbraw/zinc/64/74/76/554647476.db2.gz	OSIREIVCPVYAFJ-HXUWFJFHSA-N	-1	0	465.531	4.425	50	30		JIEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)c1	ZINC000008744246	554647481	/nfs/dbraw/zinc/64/74/81/554647481.db2.gz	OSIREIVCPVYAFJ-FQEVSTJZSA-N	-1	0	465.531	4.425	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000008779339	554676588	/nfs/dbraw/zinc/67/65/88/554676588.db2.gz	UDVMMVHZKNFSBU-QGZVFWFLSA-N	-1	0	497.485	4.221	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000008845227	554741744	/nfs/dbraw/zinc/74/17/44/554741744.db2.gz	VOTMWUKFSRZASU-GOSISDBHSA-N	-1	0	454.891	4.351	50	30		JIEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccnc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000008845151	554741751	/nfs/dbraw/zinc/74/17/51/554741751.db2.gz	PPPZJJUCKOVTIA-NRFANRHFSA-N	-1	0	489.484	4.385	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000008896028	554785352	/nfs/dbraw/zinc/78/53/52/554785352.db2.gz	XQKXAFJXIROGAT-NRFANRHFSA-N	-1	0	463.446	4.463	50	30		JIEARM
CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)c(O)c1	ZINC000008973968	554845341	/nfs/dbraw/zinc/84/53/41/554845341.db2.gz	OQSFPRBOOZKTSI-YDZHTSKRSA-N	-1	0	457.556	4.067	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)s1	ZINC000009541724	555334359	/nfs/dbraw/zinc/33/43/59/555334359.db2.gz	BUYBRCKGSKNPEL-NSPYISDASA-N	-1	0	451.479	4.092	50	30		JIEARM
COc1cc(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)ccc1OCC(=O)[O-]	ZINC000013365420	555388604	/nfs/dbraw/zinc/38/86/04/555388604.db2.gz	FXIODEPTKGTCNN-PKNBQFBNSA-N	-1	0	469.497	4.362	50	30		JIEARM
CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OC	ZINC000019890712	555530209	/nfs/dbraw/zinc/53/02/09/555530209.db2.gz	FODAVVTWFKHMSH-UHFFFAOYSA-N	-1	0	459.926	4.245	50	30		JIEARM
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C1=O	ZINC000015013584	555855409	/nfs/dbraw/zinc/85/54/09/555855409.db2.gz	UBOISTVVBBSOED-CAOOACKPSA-N	-1	0	473.304	4.021	50	30		JIEARM
N#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)c1	ZINC000016044554	556124609	/nfs/dbraw/zinc/12/46/09/556124609.db2.gz	YLGQVDDZVXVLBW-UHFFFAOYSA-N	-1	0	482.370	4.467	50	30		JIEARM
CSc1[n-]c(=O)c(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1C#N	ZINC000024745754	556147726	/nfs/dbraw/zinc/14/77/26/556147726.db2.gz	HZCWQNYJGJXRLC-UHFFFAOYSA-N	-1	0	459.506	4.303	50	30		JIEARM
CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CC)CC3)C2=O)c2cc(OC)ccc21	ZINC000032501345	556437016	/nfs/dbraw/zinc/43/70/16/556437016.db2.gz	UHORMJWUKYNIEJ-QFEZKATASA-N	-1	0	461.562	4.129	50	30		JIEARM
NC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(-c3ccc(Br)cc3)s2)cc1	ZINC000062606545	569612962	/nfs/dbraw/zinc/61/29/62/569612962.db2.gz	GYGWNCLLEPCZLJ-UHFFFAOYSA-N	-1	0	494.392	4.039	50	30		JIEARM
COc1ccc(-c2cnc(-n3[n-]c(C)c([C@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3=O)s2)cc1	ZINC000100553793	569764443	/nfs/dbraw/zinc/76/44/43/569764443.db2.gz	YKRYGMUMLGGXKD-GHTZIAJQSA-N	-1	0	493.976	4.429	50	30		JIEARM
Cc1cccc(NC(=O)C(O)=CC(=O)c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)c1C	ZINC000100721527	569767661	/nfs/dbraw/zinc/76/76/61/569767661.db2.gz	FCEMZOGKJVGDSV-UHFFFAOYSA-N	-1	0	466.493	4.302	50	30		JIEARM
CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([O-])c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2	ZINC000100991145	569778733	/nfs/dbraw/zinc/77/87/33/569778733.db2.gz	LUFFATYZEHCUEV-INIZCTEOSA-N	-1	0	456.524	4.085	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Br)cc1	ZINC000101062644	569780759	/nfs/dbraw/zinc/78/07/59/569780759.db2.gz	ZLSYYNNEFYWWKO-IBOXJLQUSA-N	-1	0	486.303	4.440	50	30		JIEARM
Cc1noc(C)c1COc1ccc(C(=O)[N-]S(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)cc1	ZINC000040129877	569816927	/nfs/dbraw/zinc/81/69/27/569816927.db2.gz	ZTMWQEWAMUJATQ-UHFFFAOYSA-N	-1	0	459.480	4.089	50	30		JIEARM
C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2c(C(C)=O)c([O-])c3c(C)cc(=O)oc3c21	ZINC000218033553	569882548	/nfs/dbraw/zinc/88/25/48/569882548.db2.gz	SGQOEECGSUJWPV-INIZCTEOSA-N	-1	0	464.470	4.414	50	30	biogenic	JIEARM
CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3cccc(CO)c3)c2=O)n1	ZINC000252628813	570088862	/nfs/dbraw/zinc/08/88/62/570088862.db2.gz	SYIUHEYDIUAHBI-UHFFFAOYSA-N	-1	0	478.534	4.060	50	30		JIEARM
CC(C)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000252679402	570094328	/nfs/dbraw/zinc/09/43/28/570094328.db2.gz	LVVRSDDTONALDH-WRHHZNFSSA-N	-1	0	474.642	4.298	50	30		JIEARM
COc1ccc([N-]S(=O)(=O)c2ccc(OCC(F)(F)F)c(C#N)c2OCC(F)(F)F)cc1	ZINC000001040839	194008206	/nfs/dbraw/zinc/00/82/06/194008206.db2.gz	UYFWMGCEOZOOFW-UHFFFAOYSA-N	-1	0	484.374	4.250	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	ZINC000102368866	130122588	/nfs/dbraw/zinc/12/25/88/130122588.db2.gz	VMJSQNAKRCOKOW-JBCNATCCSA-N	-1	0	463.446	4.305	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102506391	130160989	/nfs/dbraw/zinc/16/09/89/130160989.db2.gz	GGNPKZIYICYITR-LFVOPCPISA-N	-1	0	478.457	4.441	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccc(O)cc2)no1	ZINC000102531875	130185280	/nfs/dbraw/zinc/18/52/80/130185280.db2.gz	LUCZEXMRGGIUIV-GHNGSUTGSA-N	-1	0	455.264	4.077	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000102704276	130249818	/nfs/dbraw/zinc/24/98/18/130249818.db2.gz	QSEFQENQHRDETN-HOGKFDNTSA-N	-1	0	476.485	4.185	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000102705468	130251203	/nfs/dbraw/zinc/25/12/03/130251203.db2.gz	PGIBIBUMXSXYOE-WOOAAIBNSA-N	-1	0	469.837	4.180	50	30		JIEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	ZINC000102710538	130256787	/nfs/dbraw/zinc/25/67/87/130256787.db2.gz	ONUCJLVQRSOLNJ-YDJIHCHBSA-N	-1	0	465.531	4.269	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccco2)nc1C	ZINC000102725251	130269807	/nfs/dbraw/zinc/26/98/07/130269807.db2.gz	KWMNEXDYEZHBFI-GROYHEBESA-N	-1	0	452.488	4.156	50	30		JIEARM
COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccc(Cl)cc1	ZINC000102749523	130289605	/nfs/dbraw/zinc/28/96/05/130289605.db2.gz	VBGQWNYTAPQJEH-GROYHEBESA-N	-1	0	459.886	4.274	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102798377	130306531	/nfs/dbraw/zinc/30/65/31/130306531.db2.gz	XQMMFJOYRNIKHI-GHNGSUTGSA-N	-1	0	451.460	4.076	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)nc1C	ZINC000102804040	130311902	/nfs/dbraw/zinc/31/19/02/130311902.db2.gz	LAYWULZCFOBBEF-IBOXJLQUSA-N	-1	0	472.906	4.419	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2F)nc1C	ZINC000102805604	130312953	/nfs/dbraw/zinc/31/29/53/130312953.db2.gz	QHTOVTQBBITGJN-UYTDBDHRSA-N	-1	0	472.519	4.455	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102879518	130354702	/nfs/dbraw/zinc/35/47/02/130354702.db2.gz	IXSTYQUZLWWDEK-GHNGSUTGSA-N	-1	0	451.460	4.076	50	30		JIEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2cccc(Br)c2)cc1	ZINC000102883560	130363738	/nfs/dbraw/zinc/36/37/38/130363738.db2.gz	CEQDWPOOPZHUEC-UYTDBDHRSA-N	-1	0	456.321	4.235	50	30		JIEARM
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000102884167	130365555	/nfs/dbraw/zinc/36/55/55/130365555.db2.gz	ACILNBSEBBBYTA-MOBKVPTQSA-N	-1	0	462.889	4.128	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000102926381	130397641	/nfs/dbraw/zinc/39/76/41/130397641.db2.gz	JYBZJZPRFFOHEI-YDJIHCHBSA-N	-1	0	472.881	4.315	50	30		JIEARM
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc([C@@H](C)CC)cc3)C2=O)ccc1OCC#N	ZINC000009295835	520628438	/nfs/dbraw/zinc/62/84/38/520628438.db2.gz	OPUUKLFWIMWDMK-RZKQZQCBSA-N	-1	0	463.559	4.332	50	30		JIEARM
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(CC)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000016447563	520784144	/nfs/dbraw/zinc/78/41/44/520784144.db2.gz	AANALTRGOOHFCW-FUHWJXTLSA-N	-1	0	450.491	4.266	50	30		JIEARM
Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2cc(Cl)cc(Cl)c2)C1=O	ZINC000016249450	525533935	/nfs/dbraw/zinc/53/39/35/525533935.db2.gz	CSPKREDQWPFCCC-CXUHLZMHSA-N	-1	0	478.295	4.141	50	30		JIEARM
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(OCC(=O)[O-])cc3)cc2)cc1	ZINC000016438921	525597296	/nfs/dbraw/zinc/59/72/96/525597296.db2.gz	LXTBARJJPJPZOI-GIDUJCDVSA-N	-1	0	451.500	4.155	50	30		JIEARM
O=C([O-])c1ccc(CSc2nc3n(n2)[C@@H](c2ccccc2F)C2C(=O)CCCC2=N3)cc1	ZINC000009856579	526368399	/nfs/dbraw/zinc/36/83/99/526368399.db2.gz	IHQILGVLZHKIIZ-FQEVSTJZSA-N	-1	0	450.495	4.430	50	30		JIEARM
O=c1[n-]c(=S)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccnc1)N2	ZINC000003613177	527437097	/nfs/dbraw/zinc/43/70/97/527437097.db2.gz	ZZQMPKKQLZXTBA-UHFFFAOYSA-N	-1	0	489.376	4.431	50	30		JIEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102368857	534968600	/nfs/dbraw/zinc/96/86/00/534968600.db2.gz	FNDNDGNNWIOOQO-HOGKFDNTSA-N	-1	0	459.458	4.403	50	30		JIEARM
COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1	ZINC000102748370	536545748	/nfs/dbraw/zinc/54/57/48/536545748.db2.gz	FDVNYFASVUINII-GROYHEBESA-N	-1	0	459.886	4.274	50	30		JIEARM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)c1	ZINC000102717498	537073501	/nfs/dbraw/zinc/07/35/01/537073501.db2.gz	WDYVLRILRJRJCW-WOOAAIBNSA-N	-1	0	469.291	4.380	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2F)nc1C	ZINC000001481268	553977357	/nfs/dbraw/zinc/97/73/57/553977357.db2.gz	HWVKQBHHIVCJPP-KRWDZBQOSA-N	-1	0	470.453	4.299	50	30		JIEARM
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Br)c1O	ZINC000002212247	554096115	/nfs/dbraw/zinc/09/61/15/554096115.db2.gz	SCNRARAAAXPBPU-KICHGUGOSA-N	-1	0	463.309	4.095	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000008737996	554639505	/nfs/dbraw/zinc/63/95/05/554639505.db2.gz	HGTNDHLLHMTTOV-JOCHJYFZSA-N	-1	0	494.500	4.190	50	30		JIEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(CO)c1	ZINC000008861107	554757951	/nfs/dbraw/zinc/75/79/51/554757951.db2.gz	GSDOMGQLINCTKW-MOHJPFBDSA-N	-1	0	470.352	4.256	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000008894866	554784478	/nfs/dbraw/zinc/78/44/78/554784478.db2.gz	YVDWVUBCFDZVAZ-NRFANRHFSA-N	-1	0	461.430	4.239	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000008996398	554857017	/nfs/dbraw/zinc/85/70/17/554857017.db2.gz	INCDUCCQRKXEEX-QGZVFWFLSA-N	-1	0	452.488	4.231	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)s1	ZINC000009541721	555334367	/nfs/dbraw/zinc/33/43/67/555334367.db2.gz	BUYBRCKGSKNPEL-JEOXALJRSA-N	-1	0	451.479	4.092	50	30		JIEARM
C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(C(=O)[O-])ccc2c1=O	ZINC000013147693	555347002	/nfs/dbraw/zinc/34/70/02/555347002.db2.gz	IKURKBLSVWGDHK-LBPRGKRZSA-N	-1	0	477.464	4.419	50	30		JIEARM
O=C([O-])c1ccc(CSc2nc3n(n2)[C@H](c2cccc([N+](=O)[O-])c2)C2C(=O)CCCC2=N3)cc1	ZINC000020327869	555773861	/nfs/dbraw/zinc/77/38/61/555773861.db2.gz	CJYKMHNEJMBAJB-HXUWFJFHSA-N	-1	0	477.502	4.199	50	30		JIEARM
Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@@H](c1ccc(C(=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	ZINC000012583482	556080854	/nfs/dbraw/zinc/08/08/54/556080854.db2.gz	DFLFSJQCJREITQ-OAQYLSRUSA-N	-1	0	457.534	4.486	50	30		JIEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2cccc(Br)c2)cc1	ZINC000017784516	556266559	/nfs/dbraw/zinc/26/65/59/556266559.db2.gz	TWQCAOFVLFRDKU-INIZCTEOSA-N	-1	0	456.321	4.392	50	30		JIEARM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2n[nH]c(C)c2[C@@H]3c2ccc(C(=O)[O-])cc2)cc1OC	ZINC000018199492	556306901	/nfs/dbraw/zinc/30/69/01/556306901.db2.gz	MYOFKIVAODJDOG-SBUREZEXSA-N	-1	0	459.502	4.392	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000013130391	556355458	/nfs/dbraw/zinc/35/54/58/556355458.db2.gz	LGMHPTBTAJXQGA-NSFRLNINSA-N	-1	0	464.474	4.218	50	30		JIEARM
CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])ccc1O	ZINC000038177201	563133026	/nfs/dbraw/zinc/13/30/26/563133026.db2.gz	BAUAMIRCWOSVHX-FSJBWODESA-N	-1	0	463.406	4.378	50	30		JIEARM
N#Cc1ccccc1COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000008440535	569590074	/nfs/dbraw/zinc/59/00/74/569590074.db2.gz	ZACFJUMKRQMURU-LPYMAVHISA-N	-1	0	457.873	4.457	50	30		JIEARM
Cc1nc(-c2cc(S(=O)(=O)[N-]c3cccc(C#N)c3)c(C)n2C)sc1C(=O)N1CCCCCC1	ZINC000065036326	569653286	/nfs/dbraw/zinc/65/32/86/569653286.db2.gz	ZBAFUMKKRRPAQA-UHFFFAOYSA-N	-1	0	497.646	4.454	50	30		JIEARM
C=CCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[n-]2)cc1OC	ZINC000034766217	569658352	/nfs/dbraw/zinc/65/83/52/569658352.db2.gz	AGOGRMNVBFNHKH-UHFFFAOYSA-N	-1	0	488.466	4.085	50	30		JIEARM
Cc1nc(-c2csc(S(=O)(=O)[N-]c3ccc(C#N)cc3)c2)sc1C(=O)N1CCCC1	ZINC000065116969	569666940	/nfs/dbraw/zinc/66/69/40/569666940.db2.gz	FHIOGTBMMZWBCC-UHFFFAOYSA-N	-1	0	458.590	4.089	50	30		JIEARM
C[C@@H](Sc1ccccc1)C(=O)[N-]S(=O)(=O)CCCNC(=O)[C@@H](C)Sc1ccccc1	ZINC000070041034	569695192	/nfs/dbraw/zinc/69/51/92/569695192.db2.gz	FXOBACKGRHTNJW-IAGOWNOFSA-N	-1	0	466.650	4.141	50	30		JIEARM
C=CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1-c1cc2cccc(OC)c2o1	ZINC000072191518	569699972	/nfs/dbraw/zinc/69/99/72/569699972.db2.gz	VVQOKBNOUJSLGK-UHFFFAOYSA-N	-1	0	464.503	4.315	50	30		JIEARM
C=CCOc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1	ZINC000096221509	569739143	/nfs/dbraw/zinc/73/91/43/569739143.db2.gz	CAGGLHMOTXLLIA-MRXNPFEDSA-N	-1	0	488.448	4.288	50	30	biogenic	JIEARM
Cc1ccc(N2C(=O)C(=CNc3ccc(Br)c(Cl)c3)C(=O)[N-]C2=S)cc1	ZINC000100200661	569755159	/nfs/dbraw/zinc/75/51/59/569755159.db2.gz	PPCQNZXOXZMBAP-UWPAOYMWSA-N	-1	0	450.745	4.177	50	30		JIEARM
CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)cc1	ZINC000100822381	569771574	/nfs/dbraw/zinc/77/15/74/569771574.db2.gz	OQGQFSTZZPLSSR-QYQHSDTDSA-N	-1	0	460.511	4.318	50	30		JIEARM
C[C@H]1CN(c2ccc(C(F)(F)F)cc2NC(=O)N=S(=O)([O-])c2ccccc2F)C[C@H](C)O1	ZINC000036489948	569776350	/nfs/dbraw/zinc/77/63/50/569776350.db2.gz	JQCIBECHAXDELD-STQMWFEESA-N	-1	0	475.464	4.173	50	30		JIEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000101087248	569782049	/nfs/dbraw/zinc/78/20/49/569782049.db2.gz	KXQKHVZVUIXGJN-WOOAAIBNSA-N	-1	0	480.274	4.379	50	30		JIEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1	ZINC000101502798	569801021	/nfs/dbraw/zinc/80/10/21/569801021.db2.gz	PTMLWDRYLIJHQL-HOGKFDNTSA-N	-1	0	475.432	4.319	50	30		JIEARM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2C(=O)Nc3c2cc(C)cc3C)cc1	ZINC000038207117	569801075	/nfs/dbraw/zinc/80/10/75/569801075.db2.gz	JYLPGLUFPAXGMC-UHFFFAOYSA-N	-1	0	495.517	4.439	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	ZINC000102368870	130122525	/nfs/dbraw/zinc/12/25/25/130122525.db2.gz	VMJSQNAKRCOKOW-MRJHHRETSA-N	-1	0	463.446	4.305	50	30		JIEARM
COC(=O)c1cc(/N=C/c2cc(Br)cc(Br)c2[O-])ccc1N1CCOCC1	ZINC000102413390	130128472	/nfs/dbraw/zinc/12/84/72/130128472.db2.gz	XTUZHEVWOCQZNJ-SSDVNMTOSA-N	-1	0	498.171	4.291	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC	ZINC000102540047	130194826	/nfs/dbraw/zinc/19/48/26/130194826.db2.gz	PTRDVZBNFRXXIF-MOBKVPTQSA-N	-1	0	487.936	4.424	50	30		JIEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000102674047	130235364	/nfs/dbraw/zinc/23/53/64/130235364.db2.gz	LMUUSAYYUAWVSM-LNMXKIQISA-N	-1	0	463.471	4.001	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000102704268	130249837	/nfs/dbraw/zinc/24/98/37/130249837.db2.gz	QSEFQENQHRDETN-MOBKVPTQSA-N	-1	0	476.485	4.185	50	30		JIEARM
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102728164	130272535	/nfs/dbraw/zinc/27/25/35/130272535.db2.gz	ZYTGUVSVTLWRLL-HOGKFDNTSA-N	-1	0	464.474	4.025	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)nc1C	ZINC000102733619	130278021	/nfs/dbraw/zinc/27/80/21/130278021.db2.gz	IMCZPPSKZJDOJD-GHNGSUTGSA-N	-1	0	466.515	4.464	50	30		JIEARM
COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(Cl)c1	ZINC000102736362	130280559	/nfs/dbraw/zinc/28/05/59/130280559.db2.gz	PWEBUZBFEMOVOT-GROYHEBESA-N	-1	0	459.886	4.274	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccco2)cc1	ZINC000102862115	130333159	/nfs/dbraw/zinc/33/31/59/130333159.db2.gz	VHTHJHDPRGSCDZ-SELCWUDQSA-N	-1	0	482.514	4.246	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccs2)nc1C	ZINC000102865930	130339175	/nfs/dbraw/zinc/33/91/75/130339175.db2.gz	WJLXJOSVLBKNBH-UYTDBDHRSA-N	-1	0	454.529	4.316	50	30		JIEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102886918	130367680	/nfs/dbraw/zinc/36/76/80/130367680.db2.gz	FWPAIFHVUFFYBE-AYWGPLOBSA-N	-1	0	494.500	4.034	50	30		JIEARM
C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1[O-])c1ccccc1	ZINC000036099495	518472222	/nfs/dbraw/zinc/47/22/22/518472222.db2.gz	QVZFZRUFDHPYPT-FGBVKBMJSA-N	-1	0	471.473	4.142	50	30		JIEARM
C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	ZINC000002972755	519007210	/nfs/dbraw/zinc/00/72/10/519007210.db2.gz	NKUPQYIYAODJNA-LICLKQGHSA-N	-1	0	485.334	4.306	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccco2)cc1	ZINC000009339488	520879976	/nfs/dbraw/zinc/87/99/76/520879976.db2.gz	DUEABONBODTLLN-KRWDZBQOSA-N	-1	0	468.487	4.013	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C	ZINC000009271173	521611783	/nfs/dbraw/zinc/61/17/83/521611783.db2.gz	SGPLOKPVJXJLJU-GOSISDBHSA-N	-1	0	482.514	4.321	50	30		JIEARM
Cc1ccc2[nH]c3nc(N=NCc4cc(Br)cc(Br)c4[O-])nnc3c2c1	ZINC000015017622	526110079	/nfs/dbraw/zinc/11/00/79/526110079.db2.gz	PIMZVDMVWPAUML-IFRROFPPSA-N	-1	0	476.132	4.491	50	30		JIEARM
O=C([O-])c1cccc(COc2ccc(CN=Nc3ncccc3[N+](=O)[O-])cc2Br)c1	ZINC000009763445	526389338	/nfs/dbraw/zinc/38/93/38/526389338.db2.gz	OWDYBVDJDBPEIX-FOKLQQMPSA-N	-1	0	471.267	4.476	50	30		JIEARM
N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)c1OCC(F)(F)F	ZINC000008649028	526529129	/nfs/dbraw/zinc/52/91/29/526529129.db2.gz	OHFUZGJQYFFPCQ-UHFFFAOYSA-N	-1	0	499.345	4.149	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000013387786	527579204	/nfs/dbraw/zinc/57/92/04/527579204.db2.gz	PFMLHIYFELBYOD-HXUWFJFHSA-N	-1	0	472.881	4.472	50	30		JIEARM
[O-]c1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)c(O)c1Br	ZINC000001226968	553936289	/nfs/dbraw/zinc/93/62/89/553936289.db2.gz	FUOGBKUKBVUSCS-KEBDBYFISA-N	-1	0	456.134	4.210	50	30		JIEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	ZINC000001481193	553977321	/nfs/dbraw/zinc/97/73/21/553977321.db2.gz	IQFAVUYCHBQPSB-GOSISDBHSA-N	-1	0	482.514	4.321	50	30		JIEARM
CC(=O)C(N=Nc1c(Br)cc(Br)cc1Br)=C([O-])C(F)(F)F	ZINC000002171751	554076924	/nfs/dbraw/zinc/07/69/24/554076924.db2.gz	JEARSHYIUVOOAN-LSCVHKIXSA-N	-1	0	494.887	4.462	50	30		JIEARM
C=CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000002668759	554279298	/nfs/dbraw/zinc/27/92/98/554279298.db2.gz	BHMGCBJQRRFNOD-CLDCXDCPSA-N	-1	0	484.331	4.260	50	30		JIEARM
COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)[O-])c2)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000002749405	554325533	/nfs/dbraw/zinc/32/55/33/554325533.db2.gz	QYGRVHYNNUVWLL-ZMOGYAJESA-N	-1	0	480.502	4.201	50	30		JIEARM
COc1ccc(OC)c([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1	ZINC000006458947	554541854	/nfs/dbraw/zinc/54/18/54/554541854.db2.gz	ZMHBHNQTWAGBPC-OSVJCPFSSA-N	-1	0	479.529	4.327	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC	ZINC000006459010	554541857	/nfs/dbraw/zinc/54/18/57/554541857.db2.gz	SVURIXJQJIGJQZ-DKOVKCOZSA-N	-1	0	479.529	4.327	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1	ZINC000006460109	554542162	/nfs/dbraw/zinc/54/21/62/554542162.db2.gz	FUMITUUBPRRAAL-HXUWFJFHSA-N	-1	0	472.881	4.472	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000008738113	554639828	/nfs/dbraw/zinc/63/98/28/554639828.db2.gz	BVLZGXSJBNUHTJ-SFHVURJKSA-N	-1	0	482.514	4.321	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccccc2F)nc1C	ZINC000008738557	554640145	/nfs/dbraw/zinc/64/01/45/554640145.db2.gz	HCZSUVZZLOISDH-KRWDZBQOSA-N	-1	0	470.478	4.452	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1OC	ZINC000008741043	554643170	/nfs/dbraw/zinc/64/31/70/554643170.db2.gz	WBBLAVGCIDQJQI-HXUWFJFHSA-N	-1	0	454.866	4.437	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2F)nc1C	ZINC000008779280	554676222	/nfs/dbraw/zinc/67/62/22/554676222.db2.gz	ZZHPFKGGIPRCPM-HNNXBMFYSA-N	-1	0	458.492	4.222	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(F)cc2)nc1C	ZINC000008837183	554737791	/nfs/dbraw/zinc/73/77/91/554737791.db2.gz	BBCOYOWEUVQYJP-LJQANCHMSA-N	-1	0	496.516	4.477	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2cccs2)nc1C	ZINC000008895389	554785100	/nfs/dbraw/zinc/78/51/00/554785100.db2.gz	WLPZLYAIUZXBOU-MRXNPFEDSA-N	-1	0	470.528	4.091	50	30		JIEARM
CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)cc1	ZINC000013425452	555399689	/nfs/dbraw/zinc/39/96/89/555399689.db2.gz	WLDTYDRZRRGQAM-YPKPFQOOSA-N	-1	0	452.536	4.101	50	30		JIEARM
COc1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1	ZINC000009612719	555446501	/nfs/dbraw/zinc/44/65/01/555446501.db2.gz	DJKYGLPRGQXREE-UHFFFAOYSA-N	-1	0	471.922	4.039	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000013570528	555508823	/nfs/dbraw/zinc/50/88/23/555508823.db2.gz	BAUBRLUZSULGLV-GOSISDBHSA-N	-1	0	482.489	4.169	50	30		JIEARM
COc1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3[O-])nc(Nc3ccccc3)[nH]2)cc1	ZINC000020074199	555628054	/nfs/dbraw/zinc/62/80/54/555628054.db2.gz	UKPSNGZENCVVKE-ZVHZXABRSA-N	-1	0	472.465	4.427	50	30		JIEARM
C=CCn1cc(-c2ccc3c(c2)OCCO3)nc1[N-]S(=O)(=O)c1cccc(Br)c1	ZINC000016711750	556153975	/nfs/dbraw/zinc/15/39/75/556153975.db2.gz	YGSFBPUVDZPJLY-UHFFFAOYSA-N	-1	0	476.352	4.071	50	30		JIEARM
C[C@@H]1CN(S(=O)(=O)c2ccc(C([O-])=C(C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@@H](C)O1	ZINC000032682270	556470405	/nfs/dbraw/zinc/47/04/05/556470405.db2.gz	FBAYATNHQDKOIW-WHSLLNHNSA-N	-1	0	499.589	4.237	50	30		JIEARM
COc1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OCC(=O)[O-]	ZINC000008695529	569593650	/nfs/dbraw/zinc/59/36/50/569593650.db2.gz	AITCXYVZISOBNT-CVKSISIWSA-N	-1	0	485.504	4.277	50	30		JIEARM
C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072191511	569699814	/nfs/dbraw/zinc/69/98/14/569699814.db2.gz	HBCIDGXVXDJBBU-UHFFFAOYSA-N	-1	0	452.536	4.089	50	30		JIEARM
COc1cc([N+](=O)[O-])ccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O	ZINC000100296372	569756985	/nfs/dbraw/zinc/75/69/85/569756985.db2.gz	PYAWULLQYUIPSG-LYBHJNIJSA-N	-1	0	450.480	4.226	50	30		JIEARM
COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cnc4ccccc4n3)cc2)c1	ZINC000100367942	569758235	/nfs/dbraw/zinc/75/82/35/569758235.db2.gz	ZDFJTBJYMFLVQG-BUHFOSPRSA-N	-1	0	460.515	4.248	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1	ZINC000100555138	569764522	/nfs/dbraw/zinc/76/45/22/569764522.db2.gz	NXLQOMUXTQZJLR-RXVVDRJESA-N	-1	0	493.976	4.429	50	30		JIEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000101100178	569782706	/nfs/dbraw/zinc/78/27/06/569782706.db2.gz	QHBMFMXVYLKODM-SELCWUDQSA-N	-1	0	450.292	4.174	50	30		JIEARM
CC(=Nc1ccc(S(N)(=O)=O)cc1)c1c(-c2ccccc2)[n-]n(-c2nc3ccccc3s2)c1=O	ZINC000101161171	569785151	/nfs/dbraw/zinc/78/51/51/569785151.db2.gz	HSCKWNRUCZOONZ-CVKSISIWSA-N	-1	0	489.582	4.230	50	30		JIEARM
C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1	ZINC000101313902	569792383	/nfs/dbraw/zinc/79/23/83/569792383.db2.gz	DSJHEWNKMAMIJO-JBCNATCCSA-N	-1	0	476.510	4.105	50	30		JIEARM
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(Br)cc2)cc1	ZINC000102861408	569825005	/nfs/dbraw/zinc/82/50/05/569825005.db2.gz	ANYVERMSGKFWJL-WOOAAIBNSA-N	-1	0	458.308	4.044	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccccc2F)nc1C	ZINC000102866677	569825862	/nfs/dbraw/zinc/82/58/62/569825862.db2.gz	WVOHCXYKQXVFGL-GHNGSUTGSA-N	-1	0	482.489	4.012	50	30		JIEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000104082804	569840508	/nfs/dbraw/zinc/84/05/08/569840508.db2.gz	SWIZCIPHBXHUKS-JBCNATCCSA-N	-1	0	475.413	4.138	50	30		JIEARM
CC(C)[C@@H](NC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(=O)[O-]	ZINC000252602110	570085166	/nfs/dbraw/zinc/08/51/66/570085166.db2.gz	FFOFTYSLCWUXBX-FMULKQDWSA-N	-1	0	487.637	4.436	50	30		JIEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000252679477	570094290	/nfs/dbraw/zinc/09/42/90/570094290.db2.gz	NAEFEKWELWZJIA-XTKPWYKKSA-N	-1	0	485.621	4.286	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	ZINC000102368996	130123222	/nfs/dbraw/zinc/12/32/22/130123222.db2.gz	HLMJYCKFFOTLMY-JBCNATCCSA-N	-1	0	463.446	4.305	50	30		JIEARM
COc1cc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	ZINC000102491076	130145334	/nfs/dbraw/zinc/14/53/34/130145334.db2.gz	PUSJGWSAQVCFKS-LFVOPCPISA-N	-1	0	454.479	4.240	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102492643	130147199	/nfs/dbraw/zinc/14/71/99/130147199.db2.gz	MMDSPOXEWRRQKK-MOBKVPTQSA-N	-1	0	459.458	4.405	50	30		JIEARM
COc1ccc(OC)c([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102559290	130208687	/nfs/dbraw/zinc/20/86/87/130208687.db2.gz	JGFFTKYVUSPCRQ-HOGKFDNTSA-N	-1	0	460.442	4.373	50	30		JIEARM
COc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102564111	130211348	/nfs/dbraw/zinc/21/13/48/130211348.db2.gz	WABUPABAGCXXLJ-HOGKFDNTSA-N	-1	0	460.442	4.373	50	30		JIEARM
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102598933	130220330	/nfs/dbraw/zinc/22/03/30/130220330.db2.gz	ORBUDIHMCPJUIQ-HOGKFDNTSA-N	-1	0	472.453	4.398	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccco2)nc1C	ZINC000102725255	130269940	/nfs/dbraw/zinc/26/99/40/130269940.db2.gz	KWMNEXDYEZHBFI-HVESIFNPSA-N	-1	0	452.488	4.156	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102804141	130311762	/nfs/dbraw/zinc/31/17/62/130311762.db2.gz	DAIHQVAUVNDOQR-MOBKVPTQSA-N	-1	0	476.485	4.183	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C)o2)nc1C	ZINC000102882548	130361394	/nfs/dbraw/zinc/36/13/94/130361394.db2.gz	MRUVTOQHIYEOQF-GHNGSUTGSA-N	-1	0	466.515	4.464	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccnc2)cc1	ZINC000102895232	130377423	/nfs/dbraw/zinc/37/74/23/130377423.db2.gz	LYBAVVRRLXQUAB-LFVOPCPISA-N	-1	0	493.541	4.048	50	30		JIEARM
C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O	ZINC000012342656	518265289	/nfs/dbraw/zinc/26/52/89/518265289.db2.gz	BOMARLYNFCKLLF-WOJGMQOQSA-N	-1	0	472.316	4.396	50	30		JIEARM
C=CCN1c2cc([N-]S(=O)(=O)c3ccccc3Br)ccc2OCC(C)(C)C1=O	ZINC000009171083	518874510	/nfs/dbraw/zinc/87/45/10/518874510.db2.gz	GUDODFLWQLUOMX-UHFFFAOYSA-N	-1	0	465.369	4.188	50	30		JIEARM
CC/N=C1/S/C(=C/c2cc(Br)c([O-])c(I)c2)C(=O)N1CC	ZINC000009261574	520204725	/nfs/dbraw/zinc/20/47/25/520204725.db2.gz	UHNOEAWYEDYUCB-SQNOIRBYSA-N	-1	0	481.153	4.071	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3)[C@H]2c2ccco2)nc1C	ZINC000009184923	521612078	/nfs/dbraw/zinc/61/20/78/521612078.db2.gz	RULCSNCFWJFEDD-GOSISDBHSA-N	-1	0	482.514	4.403	50	30		JIEARM
COc1cc(C=NN2C(=S)N=NC2c2ccccc2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000009296151	522000807	/nfs/dbraw/zinc/00/08/07/522000807.db2.gz	HITRJDYUKQLZQS-AFUMVMLFSA-N	-1	0	460.515	4.402	50	30		JIEARM
COc1cc(C=NNc2ccc(C(=O)[O-])cc2)cc(I)c1OC(C)C	ZINC000036046204	522008705	/nfs/dbraw/zinc/00/87/05/522008705.db2.gz	OLNURMJMAJVOHA-JMIUGGIZSA-N	-1	0	454.264	4.231	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc([N+](=O)[O-])c4C)c3=O)n2)cc1	ZINC000012372505	523163638	/nfs/dbraw/zinc/16/36/38/523163638.db2.gz	VMYYTMOPLLZVOU-CLCOLTQESA-N	-1	0	450.480	4.226	50	30		JIEARM
COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1cc(OC)c(OC)c(OC)c1	ZINC000009318941	523492584	/nfs/dbraw/zinc/49/25/84/523492584.db2.gz	IJLZQHBSSOQOMI-UFFVCSGVSA-N	-1	0	479.356	4.287	50	30		JIEARM
COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cnc4ccccc4n3)cc2)cc1	ZINC000015837376	523540155	/nfs/dbraw/zinc/54/01/55/523540155.db2.gz	JQCMBLWMZOVHJE-CCEZHUSRSA-N	-1	0	460.515	4.248	50	30		JIEARM
COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1	ZINC000022476669	524644792	/nfs/dbraw/zinc/64/47/92/524644792.db2.gz	SELUSJHYAAMKMZ-UHFFFAOYSA-N	-1	0	488.487	4.296	50	30		JIEARM
Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(C(=O)[O-])cc2)cc1C	ZINC000044858925	525254950	/nfs/dbraw/zinc/25/49/50/525254950.db2.gz	DLWAHRKMLJRQEE-HSZRJFAPSA-N	-1	0	456.502	4.472	50	30		JIEARM
[O-]c1c(Br)cc(Br)cc1C=NN1C(=S)N=NC1COc1ccccc1	ZINC000009348890	526323137	/nfs/dbraw/zinc/32/31/37/526323137.db2.gz	HUPUMFQWJSMMLP-UFWORHAWSA-N	-1	0	484.173	4.259	50	30		JIEARM
O=C([O-])c1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1	ZINC000016429496	526359618	/nfs/dbraw/zinc/35/96/18/526359618.db2.gz	OKMURKKSSNWQSV-ONUIUJJFSA-N	-1	0	475.553	4.256	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020081326	527578525	/nfs/dbraw/zinc/57/85/25/527578525.db2.gz	DBKQEFVHYAEHIP-FQEVSTJZSA-N	-1	0	472.881	4.472	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1	ZINC000102878105	536852478	/nfs/dbraw/zinc/85/24/78/536852478.db2.gz	XNNTWTKXTQSHAX-GROYHEBESA-N	-1	0	450.716	4.171	50	30		JIEARM
COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	ZINC000102594519	536884658	/nfs/dbraw/zinc/88/46/58/536884658.db2.gz	DCJQGVCUCXDARS-WOOAAIBNSA-N	-1	0	499.317	4.394	50	30		JIEARM
COC(=O)c1ccc(/N=C2\C=C(N3CCN(c4ccccc4)CC3)C(=O)c3cccc(O)c32)cc1	ZINC000002246566	554111713	/nfs/dbraw/zinc/11/17/13/554111713.db2.gz	GNCCYEIUWOKZSA-BYNJWEBRSA-N	-1	0	467.525	4.202	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000006460125	554542526	/nfs/dbraw/zinc/54/25/26/554542526.db2.gz	FUMITUUBPRRAAL-FQEVSTJZSA-N	-1	0	472.881	4.472	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccccc2F)nc1C	ZINC000008741031	554643218	/nfs/dbraw/zinc/64/32/18/554643218.db2.gz	UAZPKJFISWSKHY-MRXNPFEDSA-N	-1	0	456.451	4.062	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000008861978	554759257	/nfs/dbraw/zinc/75/92/57/554759257.db2.gz	HRZUVCSFCKOBHI-NRFANRHFSA-N	-1	0	458.426	4.299	50	30		JIEARM
COc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CCC(=O)[O-])C2=C1C(=O)CCC2	ZINC000008869779	554763857	/nfs/dbraw/zinc/76/38/57/554763857.db2.gz	HYIIXAXLBXWGSM-UHFFFAOYSA-N	-1	0	474.351	4.346	50	30		JIEARM
O=C([O-])c1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1	ZINC000008872002	554768135	/nfs/dbraw/zinc/76/81/35/554768135.db2.gz	OKMURKKSSNWQSV-YZSQISJMSA-N	-1	0	475.553	4.256	50	30		JIEARM
CN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000008983416	554847699	/nfs/dbraw/zinc/84/76/99/554847699.db2.gz	SHWATOGGQGPODD-JUDSMDKYSA-N	-1	0	462.281	4.289	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2cccs2)nc1C	ZINC000013569151	555507478	/nfs/dbraw/zinc/50/74/78/555507478.db2.gz	SVFAUXWLKUGPDR-KRWDZBQOSA-N	-1	0	484.555	4.481	50	30		JIEARM
COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(Cl)c1	ZINC000013689802	555583559	/nfs/dbraw/zinc/58/35/59/555583559.db2.gz	JHAAOAKUDOMQGL-QGZVFWFLSA-N	-1	0	459.886	4.431	50	30		JIEARM
COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1	ZINC000013728035	555601963	/nfs/dbraw/zinc/60/19/63/555601963.db2.gz	GAHAITJEFJNRSV-KRWDZBQOSA-N	-1	0	459.886	4.431	50	30		JIEARM
COc1ccc(OC)c([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1	ZINC000013729017	555602199	/nfs/dbraw/zinc/60/21/99/555602199.db2.gz	QRFWRWXTOPWCSI-KRWDZBQOSA-N	-1	0	455.492	4.055	50	30		JIEARM
O=C([O-])c1cccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)c1	ZINC000013800337	555621095	/nfs/dbraw/zinc/62/10/95/555621095.db2.gz	KCBKPRXOQRETPB-YZSQISJMSA-N	-1	0	475.553	4.256	50	30		JIEARM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-]	ZINC000020154642	555674489	/nfs/dbraw/zinc/67/44/89/555674489.db2.gz	ASWADGFAXYRXSJ-WFASDCNBSA-N	-1	0	456.882	4.357	50	30		JIEARM
CC(C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000012880592	556123394	/nfs/dbraw/zinc/12/33/94/556123394.db2.gz	LVVRSDDTONALDH-YZOURJGNSA-N	-1	0	474.642	4.298	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1	ZINC000016805755	556162027	/nfs/dbraw/zinc/16/20/27/556162027.db2.gz	AZLXFUUDDQDJLI-IBGZPJMESA-N	-1	0	451.479	4.333	50	30		JIEARM
CCN(CC)c1nc(N=NCc2ccc(C)c(Cl)c2)nc(Nc2cc([N+](=O)[O-])ccc2[O-])n1	ZINC000019537047	556353311	/nfs/dbraw/zinc/35/33/11/556353311.db2.gz	GJWMVUFPYJOZDP-FSJBWODESA-N	-1	0	470.921	4.483	50	30		JIEARM
CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000033776742	569634399	/nfs/dbraw/zinc/63/43/99/569634399.db2.gz	IJIDJWDZSJLLFT-GKSUEIBXSA-N	-1	0	477.336	4.485	50	30		JIEARM
C[C@@H](Sc1ccccc1)C(=O)[N-]S(=O)(=O)CCCNC(=O)[C@H](C)Sc1ccccc1	ZINC000070041033	569695224	/nfs/dbraw/zinc/69/52/24/569695224.db2.gz	FXOBACKGRHTNJW-DLBZAZTESA-N	-1	0	466.650	4.141	50	30		JIEARM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C2CN(c3nc4c(cccc4C(F)(F)F)s3)C2)cc1	ZINC000077099689	569704769	/nfs/dbraw/zinc/70/47/69/569704769.db2.gz	YCHQOUKTKJKRJE-UHFFFAOYSA-N	-1	0	498.508	4.055	50	30		JIEARM
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1ccc(OC(F)(F)Cl)cc1	ZINC000100107841	569753085	/nfs/dbraw/zinc/75/30/85/569753085.db2.gz	PBPGJTZRLOGRLT-QIRSZLOZSA-N	-1	0	483.880	4.143	50	30		JIEARM
C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000101231595	569787653	/nfs/dbraw/zinc/78/76/53/569787653.db2.gz	TZZIRQYYFOXOEL-LFVOPCPISA-N	-1	0	458.308	4.074	50	30		JIEARM
Cc1ccc(C)c(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)c1	ZINC000102920842	569826840	/nfs/dbraw/zinc/82/68/40/569826840.db2.gz	HTIJANCODJYZEX-MEFGMAGPSA-N	-1	0	460.511	4.372	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000102931352	569828438	/nfs/dbraw/zinc/82/84/38/569828438.db2.gz	MMYZBBKQCFSWLR-SELCWUDQSA-N	-1	0	493.497	4.163	50	30		JIEARM
C=C(C)COc1ccc([C@H]2CC(=O)Oc3c(C(C)=O)c([O-])c4c(C)cc(=O)oc4c32)cc1OC	ZINC000218057253	569882610	/nfs/dbraw/zinc/88/26/10/569882610.db2.gz	GULCQDZUNARGNR-MRXNPFEDSA-N	-1	0	464.470	4.414	50	30	biogenic	JIEARM
COc1ccc(C2N=NC(=S)N2N=Cc2cc(Br)cc(Br)c2[O-])cc1	ZINC000239203455	570049477	/nfs/dbraw/zinc/04/94/77/570049477.db2.gz	SKDVOIHXFHDEKM-UHFFFAOYSA-N	-1	0	484.173	4.355	50	30		JIEARM
COc1cc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Br)c1OC	ZINC000252624378	570088061	/nfs/dbraw/zinc/08/80/61/570088061.db2.gz	PMVZWCIUXXXCMA-NPLZZHPTSA-N	-1	0	477.336	4.398	50	30		JIEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3ccc(Cl)cc3)C1=O)O2	ZINC000253415026	570098658	/nfs/dbraw/zinc/09/86/58/570098658.db2.gz	ZKDJGXQSYDJLOZ-QAKGTIEWSA-N	-1	0	467.905	4.012	50	30		JIEARM
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533120	195477030	/nfs/dbraw/zinc/47/70/30/195477030.db2.gz	ANTSSEGIZVIIFB-YWUSZUDSSA-N	-1	0	492.682	4.005	50	30		JIEARM
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000102699406	130245398	/nfs/dbraw/zinc/24/53/98/130245398.db2.gz	XMWJZOVEJJQQPN-HOGKFDNTSA-N	-1	0	462.889	4.128	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)nc1C	ZINC000102705710	130251569	/nfs/dbraw/zinc/25/15/69/130251569.db2.gz	RXSQDQZUQVIWPA-LFVOPCPISA-N	-1	0	478.526	4.263	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000102718429	130264648	/nfs/dbraw/zinc/26/46/48/130264648.db2.gz	BAORURHCFFVENR-GHNGSUTGSA-N	-1	0	482.489	4.012	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)nc1C	ZINC000102804037	130311865	/nfs/dbraw/zinc/31/18/65/130311865.db2.gz	LAYWULZCFOBBEF-UYTDBDHRSA-N	-1	0	472.906	4.419	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000102805995	130313030	/nfs/dbraw/zinc/31/30/30/130313030.db2.gz	RBFQLESLFJPRRC-GROYHEBESA-N	-1	0	470.453	4.143	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000102881283	130358101	/nfs/dbraw/zinc/35/81/01/130358101.db2.gz	CXBGEFQDKYMSOI-WOOAAIBNSA-N	-1	0	496.516	4.402	50	30		JIEARM
C/N=C1\S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C(=O)N1C	ZINC000016137356	518573586	/nfs/dbraw/zinc/57/35/86/518573586.db2.gz	QIPVOQXRHPDYAT-UHCDTHPYSA-N	-1	0	461.337	4.258	50	30		JIEARM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br	ZINC000009310957	519015557	/nfs/dbraw/zinc/01/55/57/519015557.db2.gz	QUXIAFVOHBZFBE-XNTDXEJSSA-N	-1	0	461.699	4.334	50	30		JIEARM
C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009305366	519176122	/nfs/dbraw/zinc/17/61/22/519176122.db2.gz	IIPNDGFLESAIDB-UHFFFAOYSA-N	-1	0	466.563	4.077	50	30		JIEARM
C=CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21	ZINC000009891812	519275053	/nfs/dbraw/zinc/27/50/53/519275053.db2.gz	YVCNNKAWKGAIHW-LDADJPATSA-N	-1	0	450.292	4.256	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C)o2)nc1C	ZINC000006144031	521611555	/nfs/dbraw/zinc/61/15/55/521611555.db2.gz	XBXOQQAVCTYUBR-OAHLLOKOSA-N	-1	0	458.517	4.374	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000009177940	521611648	/nfs/dbraw/zinc/61/16/48/521611648.db2.gz	YQDHAWQKCYRTHX-QGZVFWFLSA-N	-1	0	497.485	4.221	50	30		JIEARM
CCN=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000003671547	521731435	/nfs/dbraw/zinc/73/14/35/521731435.db2.gz	WTGBFFKAOXOXMO-MRXNPFEDSA-N	-1	0	497.907	4.215	50	30		JIEARM
COc1cc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	ZINC000009373736	522955209	/nfs/dbraw/zinc/95/52/09/522955209.db2.gz	LDEVNGPFTIIVRW-KRWDZBQOSA-N	-1	0	489.278	4.144	50	30		JIEARM
O=C1c2ccc([O-])c(CN3CCOCC3)c2O/C1=C\c1cc2cc(Br)ccc2o1	ZINC000008990216	527123317	/nfs/dbraw/zinc/12/33/17/527123317.db2.gz	XPPAXWUTDVSTOC-JAIQZWGSSA-N	-1	0	456.292	4.349	50	30		JIEARM
O=C([O-])COc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(Cl)cc2)NC1=O	ZINC000033348157	527616929	/nfs/dbraw/zinc/61/69/29/527616929.db2.gz	PVKHQNBVLSPFMW-OVCLIPMQSA-N	-1	0	467.728	4.458	50	30		JIEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102368854	534968438	/nfs/dbraw/zinc/96/84/38/534968438.db2.gz	FNDNDGNNWIOOQO-MOBKVPTQSA-N	-1	0	459.458	4.403	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(Br)c2)s1	ZINC000000637795	553721819	/nfs/dbraw/zinc/72/18/19/553721819.db2.gz	QGJGNKXIRVYVLL-MRXNPFEDSA-N	-1	0	456.321	4.392	50	30		JIEARM
CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000001813770	553992567	/nfs/dbraw/zinc/99/25/67/553992567.db2.gz	VMABYXFGJSHBIK-UFFVCSGVSA-N	-1	0	465.145	4.462	50	30		JIEARM
COc1cccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[n-]c(=O)c2C#N)c1	ZINC000002071951	554022498	/nfs/dbraw/zinc/02/24/98/554022498.db2.gz	GZYVCJDJIJOBHP-UHFFFAOYSA-N	-1	0	477.571	4.272	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)cc2)cc1	ZINC000006196218	554518602	/nfs/dbraw/zinc/51/86/02/554518602.db2.gz	NXLGNTCXTFWSHB-IBGZPJMESA-N	-1	0	451.504	4.037	50	30		JIEARM
N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)[N-]c3nccs3)cc1)CCCCC2	ZINC000006482978	554545786	/nfs/dbraw/zinc/54/57/86/554545786.db2.gz	KNLAGMJVWIKOBV-UHFFFAOYSA-N	-1	0	499.643	4.210	50	30		JIEARM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1Br	ZINC000006508320	554548183	/nfs/dbraw/zinc/54/81/83/554548183.db2.gz	ZQRWXMRXFYIUBI-ATVHPVEESA-N	-1	0	471.307	4.079	50	30		JIEARM
O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1	ZINC000008438558	554589751	/nfs/dbraw/zinc/58/97/51/554589751.db2.gz	YOBAHZNLZRQLDC-GOSISDBHSA-N	-1	0	462.271	4.031	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000008439937	554591034	/nfs/dbraw/zinc/59/10/34/554591034.db2.gz	FMSBFEZBPRWTII-NRFANRHFSA-N	-1	0	458.426	4.384	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)cc2)nc1C	ZINC000008817134	554699640	/nfs/dbraw/zinc/69/96/40/554699640.db2.gz	HIFWCFYUQJWNEC-GOSISDBHSA-N	-1	0	464.499	4.117	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Br)cc2)s1	ZINC000008903354	554797531	/nfs/dbraw/zinc/79/75/31/554797531.db2.gz	VFGAEPMCASXWED-CQSZACIVSA-N	-1	0	462.350	4.453	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000008914066	554807111	/nfs/dbraw/zinc/80/71/11/554807111.db2.gz	FIGLIZWKDGRPHW-OAHLLOKOSA-N	-1	0	458.492	4.222	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(OC)c2)nc1C	ZINC000008914197	554807344	/nfs/dbraw/zinc/80/73/44/554807344.db2.gz	YGFWRBYPCCELTQ-SFHVURJKSA-N	-1	0	482.489	4.169	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000008915028	554808149	/nfs/dbraw/zinc/80/81/49/554808149.db2.gz	MQQCXMSOZSGXFV-MRXNPFEDSA-N	-1	0	454.529	4.391	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C)cc2)nc1C	ZINC000008915008	554808156	/nfs/dbraw/zinc/80/81/56/554808156.db2.gz	WZGDFRNLVBXPJB-KRWDZBQOSA-N	-1	0	452.488	4.313	50	30		JIEARM
COc1cc([N+](=O)[O-])ccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O	ZINC000008916071	554810262	/nfs/dbraw/zinc/81/02/62/554810262.db2.gz	PYAWULLQYUIPSG-CLCOLTQESA-N	-1	0	450.480	4.226	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2cccc(O)c2)no1	ZINC000008996929	554858178	/nfs/dbraw/zinc/85/81/78/554858178.db2.gz	BJVXETWLNLTKAD-GOSISDBHSA-N	-1	0	455.264	4.234	50	30		JIEARM
O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)NC1=O	ZINC000009463955	555235000	/nfs/dbraw/zinc/23/50/00/555235000.db2.gz	GPIYXRPTGOTLRF-QNBNLKTOSA-N	-1	0	489.553	4.241	50	30		JIEARM
CCCOc1c(Br)cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1OC	ZINC000009634040	555338477	/nfs/dbraw/zinc/33/84/77/555338477.db2.gz	PVYUKCDIJKKQSW-ZDUSSCGKSA-N	-1	0	467.341	4.045	50	30		JIEARM
CN1c2ccccc2C(=O)/C(=N\[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1(=O)=O	ZINC000013465984	555401862	/nfs/dbraw/zinc/40/18/62/555401862.db2.gz	YNAGFTXTNHJSCF-MFKUBSTISA-N	-1	0	451.348	4.112	50	30		JIEARM
COC(=O)[C@H](/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-])C12CC3CC(CC(C3)C1)C2	ZINC000019989832	555576545	/nfs/dbraw/zinc/57/65/45/555576545.db2.gz	JXNIORYWPWFIGP-JZCSACDZSA-N	-1	0	451.317	4.240	50	30		JIEARM
COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(Cl)c1	ZINC000013689803	555583505	/nfs/dbraw/zinc/58/35/05/555583505.db2.gz	JHAAOAKUDOMQGL-KRWDZBQOSA-N	-1	0	459.886	4.431	50	30		JIEARM
CCN=C(Nc1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000019827480	556397069	/nfs/dbraw/zinc/39/70/69/556397069.db2.gz	PCDIDSLDSUNRTA-MRXNPFEDSA-N	-1	0	466.346	4.354	50	30		JIEARM
C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1cc2cccc(OC)c2o1	ZINC000072191485	569699863	/nfs/dbraw/zinc/69/98/63/569699863.db2.gz	RGGNUBFJAMOBPK-UHFFFAOYSA-N	-1	0	464.503	4.315	50	30		JIEARM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C\c3cc(Br)ccc3O)cc2)n1	ZINC000100482252	569761912	/nfs/dbraw/zinc/76/19/12/569761912.db2.gz	LTOCDNSKAMOTPF-NHDPSOOVSA-N	-1	0	461.341	4.113	50	30		JIEARM
CC(=Nc1ccc(S(N)(=O)=O)cc1)c1c(-c2ccccc2)[n-]n(-c2nc3ccccc3s2)c1=O	ZINC000100636622	569765955	/nfs/dbraw/zinc/76/59/55/569765955.db2.gz	HSCKWNRUCZOONZ-YSMPRRRNSA-N	-1	0	489.582	4.230	50	30		JIEARM
Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1sc2c(c1C#N)CCC2	ZINC000101122306	569783600	/nfs/dbraw/zinc/78/36/00/569783600.db2.gz	OOTQLSXFVKVZEB-MHWRWJLKSA-N	-1	0	474.327	4.432	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccccc2F)nc1C	ZINC000102866674	569825859	/nfs/dbraw/zinc/82/58/59/569825859.db2.gz	WVOHCXYKQXVFGL-SELCWUDQSA-N	-1	0	482.489	4.012	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000104114641	569841079	/nfs/dbraw/zinc/84/10/79/569841079.db2.gz	ARKYJYCAOOICCC-MRJHHRETSA-N	-1	0	458.426	4.228	50	30		JIEARM
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCC(=O)[O-])CC(=O)O4)C2=O)cc1	ZINC000217848923	569881803	/nfs/dbraw/zinc/88/18/03/569881803.db2.gz	OMYOEXNJJCVBQO-JJUBJSHISA-N	-1	0	472.449	4.216	50	30	biogenic	JIEARM
Cc1sc2ncn(N=Cc3cc(Br)cc(Br)c3[O-])c(=O)c2c1C	ZINC000252452530	570080947	/nfs/dbraw/zinc/08/09/47/570080947.db2.gz	NINHXGYMGJTZJN-UHFFFAOYSA-N	-1	0	457.147	4.188	50	30		JIEARM
COc1cc(Br)c(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC	ZINC000252621711	570087369	/nfs/dbraw/zinc/08/73/69/570087369.db2.gz	NFFOCSHNOHVZJI-AXUMHFPESA-N	-1	0	477.336	4.398	50	30		JIEARM
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533117	570103220	/nfs/dbraw/zinc/10/32/20/570103220.db2.gz	ANTSSEGIZVIIFB-CXEBFRACSA-N	-1	0	492.682	4.005	50	30		JIEARM
CC(C)C[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253534141	570103442	/nfs/dbraw/zinc/10/34/42/570103442.db2.gz	ZPRGIUGLNRKULE-VETWTDPESA-N	-1	0	474.642	4.298	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000001153826	194051899	/nfs/dbraw/zinc/05/18/99/194051899.db2.gz	LIYCQLSOUOZORW-INIZCTEOSA-N	-1	0	456.451	4.062	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCC(=O)[O-])c(OCC)c2)C1=O	ZINC000003462903	194330825	/nfs/dbraw/zinc/33/08/25/194330825.db2.gz	FZOMOAIYICKWCP-UYRXBGFRSA-N	-1	0	469.515	4.092	50	30		JIEARM
O=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])cc2)CC1	ZINC000004109560	194378824	/nfs/dbraw/zinc/37/88/24/194378824.db2.gz	LKGXQLVXJCIFJZ-ZVHZXABRSA-N	-1	0	454.870	4.260	50	30		JIEARM
COc1cccc(-c2nc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)[n-]c(=O)c2C#N)c1	ZINC000012731852	195098916	/nfs/dbraw/zinc/09/89/16/195098916.db2.gz	IWLHANDKWXXWJG-UHFFFAOYSA-N	-1	0	489.582	4.480	50	30		JIEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C	ZINC000102531933	130185304	/nfs/dbraw/zinc/18/53/04/130185304.db2.gz	OZPOEIFANBKRIK-GHNGSUTGSA-N	-1	0	453.451	4.434	50	30		JIEARM
COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	ZINC000102701766	130247604	/nfs/dbraw/zinc/24/76/04/130247604.db2.gz	XFSSVXPMPIBDOL-YDJIHCHBSA-N	-1	0	484.892	4.289	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102706406	130252657	/nfs/dbraw/zinc/25/26/57/130252657.db2.gz	CTGIUMIDZQOUGP-LFVOPCPISA-N	-1	0	497.301	4.158	50	30		JIEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	ZINC000102719671	130265511	/nfs/dbraw/zinc/26/55/11/130265511.db2.gz	XDAXFAJNFODWBM-WOOAAIBNSA-N	-1	0	454.866	4.280	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2F)nc1C	ZINC000102726764	130271119	/nfs/dbraw/zinc/27/11/19/130271119.db2.gz	FKNHWSJHTDERKP-HVESIFNPSA-N	-1	0	470.453	4.143	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102727925	130272440	/nfs/dbraw/zinc/27/24/40/130272440.db2.gz	XQZQPICSPMEFGX-LFVOPCPISA-N	-1	0	496.516	4.402	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)nc1C	ZINC000102733833	130277951	/nfs/dbraw/zinc/27/79/51/130277951.db2.gz	MEHRLQVRCGWYDP-GHNGSUTGSA-N	-1	0	466.490	4.312	50	30		JIEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102886915	130367730	/nfs/dbraw/zinc/36/77/30/130367730.db2.gz	FWPAIFHVUFFYBE-ZHHPLPSFSA-N	-1	0	494.500	4.034	50	30		JIEARM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Br	ZINC000003465021	518321189	/nfs/dbraw/zinc/32/11/89/518321189.db2.gz	XCHOPZLJZQNYPG-OQLLNIDSSA-N	-1	0	473.710	4.089	50	30		JIEARM
CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C	ZINC000009456490	518496275	/nfs/dbraw/zinc/49/62/75/518496275.db2.gz	RIERSXPBXADXFR-FQEVSTJZSA-N	-1	0	494.500	4.347	50	30		JIEARM
C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OCC)c1OCc1ccc(Br)cc1	ZINC000015224782	519124544	/nfs/dbraw/zinc/12/45/44/519124544.db2.gz	KLYBZQQXLLVXGK-WOJGMQOQSA-N	-1	0	457.324	4.336	50	30		JIEARM
CCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])cc2)CC1	ZINC000004120562	519869182	/nfs/dbraw/zinc/86/91/82/519869182.db2.gz	RBVAWBSJVXBLDF-OEAKJJBVSA-N	-1	0	475.343	4.262	50	30		JIEARM
CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1	ZINC000008845226	520472898	/nfs/dbraw/zinc/47/28/98/520472898.db2.gz	USXDKRVORDCZNT-NRFANRHFSA-N	-1	0	478.526	4.486	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000009236791	520883623	/nfs/dbraw/zinc/88/36/23/520883623.db2.gz	VZVXWPVKRFMIJU-FQEVSTJZSA-N	-1	0	466.515	4.342	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C(C)C)s3)[C@@H]2c2cccnc2)cc1	ZINC000016266370	520884767	/nfs/dbraw/zinc/88/47/67/520884767.db2.gz	LKWFPTFNIVBNQD-GOSISDBHSA-N	-1	0	450.520	4.238	50	30		JIEARM
CCOC(=O)N1CCN(Cc2c3c(c(C)cc2[O-])C(=O)/C(=C\c2cn(C)c4ccccc24)O3)CC1	ZINC000041586033	520955776	/nfs/dbraw/zinc/95/57/76/520955776.db2.gz	UNUDOEJERJJXCR-OEAKJJBVSA-N	-1	0	475.545	4.083	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000009174459	521611261	/nfs/dbraw/zinc/61/12/61/521611261.db2.gz	BAYHLJUQUAAWMY-GOSISDBHSA-N	-1	0	493.497	4.319	50	30		JIEARM
CN(/N=C\c1ccc(-c2ccccc2C(=O)[O-])o1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000010035223	523771589	/nfs/dbraw/zinc/77/15/89/523771589.db2.gz	KBOMKOKIMGRZBO-IMRQLAEWSA-N	-1	0	489.580	4.281	50	30		JIEARM
COc1cccc(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)c1OCC(=O)[O-]	ZINC000015016382	525771314	/nfs/dbraw/zinc/77/13/14/525771314.db2.gz	XZEKCOIHFLUPFX-NVNXTCNLSA-N	-1	0	452.410	4.069	50	30		JIEARM
C[C@@H](NC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)[O-]	ZINC000082067987	526235432	/nfs/dbraw/zinc/23/54/32/526235432.db2.gz	LMCQTXGETVCEFF-YXYQAXARSA-N	-1	0	486.116	4.005	50	30		JIEARM
NC(=O)c1c([N-]C(NC(=O)c2cccc(F)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCC2	ZINC000003671777	527019824	/nfs/dbraw/zinc/01/98/24/527019824.db2.gz	YHPILIJZNHROMW-UHFFFAOYSA-N	-1	0	469.382	4.138	50	30		JIEARM
Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@H](c1ccc(C(=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	ZINC000009139364	527569225	/nfs/dbraw/zinc/56/92/25/527569225.db2.gz	DFLFSJQCJREITQ-NRFANRHFSA-N	-1	0	457.534	4.486	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000022146511	527579181	/nfs/dbraw/zinc/57/91/81/527579181.db2.gz	NDGLHENWHYAWCM-VOCPSOEZSA-N	-1	0	464.474	4.218	50	30		JIEARM
O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000009020097	527590634	/nfs/dbraw/zinc/59/06/34/527590634.db2.gz	DJRJWOJNLFEBTB-KRWDZBQOSA-N	-1	0	464.699	4.156	50	30		JIEARM
O=C1C=C(c2ccc(Br)cc2)OC(=O)C1=C([O-])c1ccc(Br)cc1	ZINC000001043944	553901378	/nfs/dbraw/zinc/90/13/78/553901378.db2.gz	DIYPUVSHRBGZEP-MRXNPFEDSA-N	-1	0	450.082	4.178	50	30		JIEARM
C#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc21	ZINC000001212182	553932957	/nfs/dbraw/zinc/93/29/57/553932957.db2.gz	MBXYEBQKRYITES-LDADJPATSA-N	-1	0	462.303	4.012	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccccc2OCC(=O)[O-])C1=O	ZINC000002155206	554072092	/nfs/dbraw/zinc/07/20/92/554072092.db2.gz	BGMHGGKWVFWUBH-UYRXBGFRSA-N	-1	0	453.516	4.256	50	30		JIEARM
C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC	ZINC000002236885	554108159	/nfs/dbraw/zinc/10/81/59/554108159.db2.gz	HBMMDVYZAIUGCU-UXVYDAHRSA-N	-1	0	456.907	4.293	50	30		JIEARM
COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COc1ccc(I)cc1	ZINC000002791204	554346820	/nfs/dbraw/zinc/34/68/20/554346820.db2.gz	VHIOURYIYZAHPD-KEBDBYFISA-N	-1	0	480.331	4.324	50	30		JIEARM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1Br	ZINC000002883982	554405197	/nfs/dbraw/zinc/40/51/97/554405197.db2.gz	ZQRWXMRXFYIUBI-SFQUDFHCSA-N	-1	0	471.307	4.079	50	30		JIEARM
COCc1cc(C)nc(N=NCc2cc(Br)cc(Br)c2[O-])c1C#N	ZINC000006177738	554515351	/nfs/dbraw/zinc/51/53/51/554515351.db2.gz	XWYJRHDRJOSLAW-IFRROFPPSA-N	-1	0	454.122	4.085	50	30		JIEARM
O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccc(Br)cc1	ZINC000006445240	554539596	/nfs/dbraw/zinc/53/95/96/554539596.db2.gz	NGFILRLPQNGEKP-FQEVSTJZSA-N	-1	0	479.286	4.356	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000008438472	554589548	/nfs/dbraw/zinc/58/95/48/554589548.db2.gz	MOFZYTWOPPTCMO-MOSHPQCFSA-N	-1	0	499.541	4.101	50	30		JIEARM
O=C1C(=O)N(c2nncs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1	ZINC000008816966	554699231	/nfs/dbraw/zinc/69/92/31/554699231.db2.gz	HRZBGMXZWFINQR-HNNXBMFYSA-N	-1	0	460.284	4.223	50	30		JIEARM
CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4onc(C)c4C)cc3)cc(=O)c2c1	ZINC000008845878	554743974	/nfs/dbraw/zinc/74/39/74/554743974.db2.gz	UWCSUBHRYVMUCD-UHFFFAOYSA-N	-1	0	467.503	4.397	50	30		JIEARM
O=C([O-])COc1cccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1	ZINC000008872364	554768793	/nfs/dbraw/zinc/76/87/93/554768793.db2.gz	YKIHLUBDUCVWAW-MFKUBSTISA-N	-1	0	455.478	4.268	50	30		JIEARM
O=c1c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000008935238	554830096	/nfs/dbraw/zinc/83/00/96/554830096.db2.gz	AZEVHHVVWHIHAP-GFMRDNFCSA-N	-1	0	464.825	4.375	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	ZINC000008996875	554858195	/nfs/dbraw/zinc/85/81/95/554858195.db2.gz	IVSHDPLGVPSZTB-OAQYLSRUSA-N	-1	0	463.446	4.461	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4c(C)cccc4[N+](=O)[O-])c3=O)n2)cc1	ZINC000013893843	555641523	/nfs/dbraw/zinc/64/15/23/555641523.db2.gz	JNZBKNCFTFRSOM-LYBHJNIJSA-N	-1	0	450.480	4.226	50	30		JIEARM
C=CCOc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1	ZINC000096222381	569739483	/nfs/dbraw/zinc/73/94/83/569739483.db2.gz	XECFYVKJLIHSSM-INIZCTEOSA-N	-1	0	488.448	4.288	50	30	biogenic	JIEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1O	ZINC000100005543	569751060	/nfs/dbraw/zinc/75/10/60/569751060.db2.gz	UPTACDOSBAJZAU-QJOMJCCJSA-N	-1	0	456.325	4.469	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)n2)cc1	ZINC000100555135	569764495	/nfs/dbraw/zinc/76/44/95/569764495.db2.gz	NXLQOMUXTQZJLR-WIYYLYMNSA-N	-1	0	493.976	4.429	50	30		JIEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000101087249	569781995	/nfs/dbraw/zinc/78/19/95/569781995.db2.gz	KXQKHVZVUIXGJN-LFVOPCPISA-N	-1	0	480.274	4.379	50	30		JIEARM
C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1	ZINC000101313904	569792412	/nfs/dbraw/zinc/79/24/12/569792412.db2.gz	DSJHEWNKMAMIJO-MRJHHRETSA-N	-1	0	476.510	4.105	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3)[C@@H]2c2ccco2)nc1C	ZINC000102931211	569828247	/nfs/dbraw/zinc/82/82/47/569828247.db2.gz	LYOSLIDNQYXIQK-GHNGSUTGSA-N	-1	0	482.514	4.246	50	30		JIEARM
COC(=O)C[C@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2	ZINC000218110187	569882693	/nfs/dbraw/zinc/88/26/93/569882693.db2.gz	OJEVINCSFPLQBQ-TXAUKBGOSA-N	-1	0	491.496	4.124	50	30	biogenic	JIEARM
[O-]c1c(Br)cc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1	ZINC000239229166	570049629	/nfs/dbraw/zinc/04/96/29/570049629.db2.gz	UUZDZFURHMZYQO-UHFFFAOYSA-N	-1	0	454.147	4.347	50	30		JIEARM
CCOc1ccc(N=C2S/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2CC)cc1	ZINC000252593669	570084303	/nfs/dbraw/zinc/08/43/03/570084303.db2.gz	BLIBGBYZIDSJAD-JTKXPSIUSA-N	-1	0	456.520	4.181	50	30		JIEARM
CC(C)C[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253534140	570103441	/nfs/dbraw/zinc/10/34/41/570103441.db2.gz	ZPRGIUGLNRKULE-OKHFFDBPSA-N	-1	0	474.642	4.298	50	30		JIEARM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl	ZINC000409074455	570119495	/nfs/dbraw/zinc/11/94/95/570119495.db2.gz	LWFFHGQIGZIKKM-UHFFFAOYSA-N	-1	0	461.301	4.059	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000001153827	194051888	/nfs/dbraw/zinc/05/18/88/194051888.db2.gz	LIYCQLSOUOZORW-MRXNPFEDSA-N	-1	0	456.451	4.062	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102705325	130251249	/nfs/dbraw/zinc/25/12/49/130251249.db2.gz	KLZSJFRPTIXXSO-LFVOPCPISA-N	-1	0	452.850	4.049	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102724279	130268987	/nfs/dbraw/zinc/26/89/87/130268987.db2.gz	DMIRRFAYNSWMTP-JBCNATCCSA-N	-1	0	463.446	4.306	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2F)nc1C	ZINC000102726761	130271107	/nfs/dbraw/zinc/27/11/07/130271107.db2.gz	FKNHWSJHTDERKP-GROYHEBESA-N	-1	0	470.453	4.143	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000102729764	130273855	/nfs/dbraw/zinc/27/38/55/130273855.db2.gz	KXRBMVLMFHOXIM-LFVOPCPISA-N	-1	0	478.526	4.181	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102881520	130358705	/nfs/dbraw/zinc/35/87/05/130358705.db2.gz	DABSUKRXVBLLPF-HOGKFDNTSA-N	-1	0	459.458	4.405	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C)o2)nc1C	ZINC000102882545	130361449	/nfs/dbraw/zinc/36/14/49/130361449.db2.gz	MRUVTOQHIYEOQF-SELCWUDQSA-N	-1	0	466.515	4.464	50	30		JIEARM
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000011990723	518842284	/nfs/dbraw/zinc/84/22/84/518842284.db2.gz	KPSCIXLQQPQCMF-LWYOUWALSA-N	-1	0	488.363	4.294	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000012468590	520331156	/nfs/dbraw/zinc/33/11/56/520331156.db2.gz	OSFWQVSVWAXTBR-JOCHJYFZSA-N	-1	0	476.485	4.341	50	30		JIEARM
CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])S2)cc1	ZINC000015224824	520859089	/nfs/dbraw/zinc/85/90/89/520859089.db2.gz	QRBIAFKYJNLEBR-OVCLIPMQSA-N	-1	0	464.297	4.353	50	30		JIEARM
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000009993288	521236009	/nfs/dbraw/zinc/23/60/09/521236009.db2.gz	JEDBKUVQIXKJPX-JOCHJYFZSA-N	-1	0	455.482	4.448	50	30		JIEARM
COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000009425326	522174552	/nfs/dbraw/zinc/17/45/52/522174552.db2.gz	HZPJOMDXGVJKKX-VWLOTQADSA-N	-1	0	476.529	4.481	50	30		JIEARM
COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O	ZINC000009334255	522952826	/nfs/dbraw/zinc/95/28/26/522952826.db2.gz	FZHTYTMEZVQAPM-GJGQDRLZSA-N	-1	0	465.502	4.024	50	30		JIEARM
CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(Cl)c(Cl)c1	ZINC000009763549	523707265	/nfs/dbraw/zinc/70/72/65/523707265.db2.gz	JVEYBHIKFLIRDY-GUYLDNPGSA-N	-1	0	452.319	4.282	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000009436876	525382990	/nfs/dbraw/zinc/38/29/90/525382990.db2.gz	WJUXWMWGYRBECW-MOBKVPTQSA-N	-1	0	459.454	4.028	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000009124268	526272478	/nfs/dbraw/zinc/27/24/78/526272478.db2.gz	WYXBXKJVLINGDA-GOSISDBHSA-N	-1	0	454.891	4.351	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	ZINC000009271587	526354846	/nfs/dbraw/zinc/35/48/46/526354846.db2.gz	GKSUCFCMNLPNDZ-IBGZPJMESA-N	-1	0	480.502	4.325	50	30		JIEARM
COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	ZINC000102701770	536884405	/nfs/dbraw/zinc/88/44/05/536884405.db2.gz	XFSSVXPMPIBDOL-NHFXJNLRSA-N	-1	0	484.892	4.289	50	30		JIEARM
CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)s1	ZINC000001052079	553901780	/nfs/dbraw/zinc/90/17/80/553901780.db2.gz	LGLJDHWYPWISJD-VXLYETTFSA-N	-1	0	467.370	4.120	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)nc1C	ZINC000001155480	553918696	/nfs/dbraw/zinc/91/86/96/553918696.db2.gz	PGSQFENQPNHADY-KRWDZBQOSA-N	-1	0	452.463	4.160	50	30		JIEARM
O=c1c2c3c(sc2ncn1/N=C\c1cc(Br)cc(Br)c1[O-])CCCC3	ZINC000002207648	554093406	/nfs/dbraw/zinc/09/34/06/554093406.db2.gz	PVOHQQFCDRBPNB-YXSASFKJSA-N	-1	0	483.185	4.450	50	30		JIEARM
CC(=O)Nc1cc([N-]c2ccccc2/N=C2/C(=O)Nc3ccccc32)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000008445581	554595069	/nfs/dbraw/zinc/59/50/69/554595069.db2.gz	OBRWEKGBNPFJLZ-UHFFFAOYSA-N	-1	0	460.406	4.278	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000008737995	554639447	/nfs/dbraw/zinc/63/94/47/554639447.db2.gz	HGTNDHLLHMTTOV-QFIPXVFZSA-N	-1	0	494.500	4.190	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000008738112	554639453	/nfs/dbraw/zinc/63/94/53/554639453.db2.gz	BVLZGXSJBNUHTJ-GOSISDBHSA-N	-1	0	482.514	4.321	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000008739175	554640859	/nfs/dbraw/zinc/64/08/59/554640859.db2.gz	NWGFJAVUDWKHTO-INIZCTEOSA-N	-1	0	456.451	4.143	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC	ZINC000008856831	554753009	/nfs/dbraw/zinc/75/30/09/554753009.db2.gz	LKTTWIKVNNJGAG-HSZRJFAPSA-N	-1	0	467.518	4.236	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	ZINC000008859558	554756065	/nfs/dbraw/zinc/75/60/65/554756065.db2.gz	SZRFQEOAMRTGGY-GOSISDBHSA-N	-1	0	451.460	4.151	50	30		JIEARM
C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(Br)cc1	ZINC000009042073	554869262	/nfs/dbraw/zinc/86/92/62/554869262.db2.gz	JGBBUXCVILTCGN-LBPRGKRZSA-N	-1	0	455.337	4.190	50	30		JIEARM
COC(=O)c1ccc(C(=O)OC)c(N=C(C)c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)c1	ZINC000013297906	555372471	/nfs/dbraw/zinc/37/24/71/555372471.db2.gz	WQMWQDZGBQJVDF-WYMPLXKRSA-N	-1	0	464.503	4.210	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000013570882	555509143	/nfs/dbraw/zinc/50/91/43/555509143.db2.gz	SWQNWJBNKDEYOB-QGZVFWFLSA-N	-1	0	470.453	4.299	50	30		JIEARM
C=CCc1ccc(OCCOc2ccccc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c(OC)c1	ZINC000013898747	555645142	/nfs/dbraw/zinc/64/51/42/555645142.db2.gz	MZULZZYUWGVMBQ-FCDQGJHFSA-N	-1	0	470.525	4.343	50	30		JIEARM
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1	ZINC000011332695	555773490	/nfs/dbraw/zinc/77/34/90/555773490.db2.gz	KZCGBLLYFAFSDX-SFHVURJKSA-N	-1	0	477.542	4.160	50	30		JIEARM
O=S(=O)(N=C1CCCCCN1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1	ZINC000013040783	556244755	/nfs/dbraw/zinc/24/47/55/556244755.db2.gz	VSVNZYGRWCPQKY-UHFFFAOYSA-N	-1	0	476.407	4.045	50	30		JIEARM
O=C([O-])c1ccc(N2C(=O)C[C@H](SC(=NCc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1	ZINC000018084190	556285178	/nfs/dbraw/zinc/28/51/78/556285178.db2.gz	BGSCNQAYGUXAAX-NRFANRHFSA-N	-1	0	477.517	4.367	50	30		JIEARM
N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)nc1-c1ccccc1	ZINC000013108347	556305553	/nfs/dbraw/zinc/30/55/53/556305553.db2.gz	IBPXVEMHXHTNOE-UHFFFAOYSA-N	-1	0	462.865	4.207	50	30		JIEARM
C=CCOc1c(I)cc(C=NNc2cccc(C(=O)[O-])c2)cc1OC	ZINC000032705949	556472274	/nfs/dbraw/zinc/47/22/74/556472274.db2.gz	MFLYDQCONWBNRD-JAIQZWGSSA-N	-1	0	452.248	4.009	50	30		JIEARM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1c[nH]c2ccccc12	ZINC000008671338	562949448	/nfs/dbraw/zinc/94/94/48/562949448.db2.gz	OACYPOOCIAOSFF-ZVHZXABRSA-N	-1	0	465.491	4.332	50	30		JIEARM
Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)c(C)n2C)sc1C(=O)N1CCCCCC1	ZINC000065036320	569653384	/nfs/dbraw/zinc/65/33/84/569653384.db2.gz	XCHUJTVMEDNJIF-UHFFFAOYSA-N	-1	0	497.646	4.454	50	30		JIEARM
C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	ZINC000072191534	569699933	/nfs/dbraw/zinc/69/99/33/569699933.db2.gz	GXMWKYQICCAQSN-NRFANRHFSA-N	-1	0	493.589	4.020	50	30		JIEARM
CN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000101062617	569780824	/nfs/dbraw/zinc/78/08/24/569780824.db2.gz	YLAVTRHDNKVZDL-IDTYTIONSA-N	-1	0	451.114	4.263	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000101072892	569781379	/nfs/dbraw/zinc/78/13/79/569781379.db2.gz	YDZPDSDQBFUIEY-UYTDBDHRSA-N	-1	0	486.303	4.440	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000101101570	569782899	/nfs/dbraw/zinc/78/28/99/569782899.db2.gz	HVYWQCWJQFTVGA-GHNGSUTGSA-N	-1	0	499.342	4.303	50	30		JIEARM
C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC	ZINC000252588931	570083791	/nfs/dbraw/zinc/08/37/91/570083791.db2.gz	AFYOKAFVQWRUNB-RFWMEDTCSA-N	-1	0	456.907	4.293	50	30		JIEARM
COc1ccc(N=C2S/C(=C/c3cc(Br)ccc3OCC(=O)[O-])C(=O)N2C)cc1	ZINC000252613394	570086346	/nfs/dbraw/zinc/08/63/46/570086346.db2.gz	JASJXSBTKIDXIK-SJXTUUAMSA-N	-1	0	477.336	4.155	50	30		JIEARM
CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)N2C)cc1	ZINC000252625393	570088283	/nfs/dbraw/zinc/08/82/83/570088283.db2.gz	QJCQQQXVZVOEEX-DGOGAKRRSA-N	-1	0	474.922	4.214	50	30		JIEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000252679478	570094285	/nfs/dbraw/zinc/09/42/85/570094285.db2.gz	NAEFEKWELWZJIA-ZWAQGHJCSA-N	-1	0	485.621	4.286	50	30		JIEARM
CCOP(=O)(OCC)[C@@]1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21	ZINC000002271592	194158830	/nfs/dbraw/zinc/15/88/30/194158830.db2.gz	MJHGCBSPSLDUBM-FQEVSTJZSA-N	-1	0	469.883	4.403	50	30		JIEARM
COc1ccc(C(=O)C=CNc2ccccc2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000006166289	194416490	/nfs/dbraw/zinc/41/64/90/194416490.db2.gz	UYEXYTUBAXNPKR-BUHFOSPRSA-N	-1	0	483.502	4.221	50	30		JIEARM
C=CCN1C(=O)C(=C([S-])N(CC)c2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000096299939	130053691	/nfs/dbraw/zinc/05/36/91/130053691.db2.gz	BYPPWDATEMCKEA-LNZAWAQUSA-N	-1	0	473.645	4.427	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000102617881	130225384	/nfs/dbraw/zinc/22/53/84/130225384.db2.gz	DEVMEVQEMCQKDK-ZHHPLPSFSA-N	-1	0	473.481	4.337	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(Cl)cc2)s1	ZINC000102658800	130233892	/nfs/dbraw/zinc/23/38/92/130233892.db2.gz	QCTPWGBCUSQMQS-ZVRPETLXSA-N	-1	0	467.934	4.450	50	30		JIEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	ZINC000102697337	130243499	/nfs/dbraw/zinc/24/34/99/130243499.db2.gz	AKWJMPDEYAZQPG-WOOAAIBNSA-N	-1	0	499.317	4.389	50	30		JIEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	ZINC000102710540	130256803	/nfs/dbraw/zinc/25/68/03/130256803.db2.gz	ONUCJLVQRSOLNJ-NHFXJNLRSA-N	-1	0	465.531	4.269	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccs2)nc1C	ZINC000102711575	130258139	/nfs/dbraw/zinc/25/81/39/130258139.db2.gz	NDNDIXCMQRNAEN-DPEHCCBOSA-N	-1	0	458.517	4.217	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccs2)nc1C	ZINC000102726670	130271253	/nfs/dbraw/zinc/27/12/53/130271253.db2.gz	OXARCYNSLOEVDY-IDTYTIONSA-N	-1	0	458.492	4.065	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2cccc(O)c2)no1	ZINC000102803401	130311302	/nfs/dbraw/zinc/31/13/02/130311302.db2.gz	YVZPIUQBWLFPDN-GHNGSUTGSA-N	-1	0	455.264	4.077	50	30		JIEARM
O=C1C(=O)N(c2nncs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1	ZINC000102862031	130333208	/nfs/dbraw/zinc/33/32/08/130333208.db2.gz	GXRMFNWUJFSMFH-DPEHCCBOSA-N	-1	0	460.284	4.066	50	30		JIEARM
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl	ZINC000033449010	518317759	/nfs/dbraw/zinc/31/77/59/518317759.db2.gz	APTWQXQVLVMRPE-AUWJEWJLSA-N	-1	0	460.229	4.420	50	30		JIEARM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br	ZINC000009259368	519013053	/nfs/dbraw/zinc/01/30/53/519013053.db2.gz	WVVZHKBVANUJLX-GDNBJRDFSA-N	-1	0	477.767	4.499	50	30		JIEARM
C=CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OCC	ZINC000019890702	519030470	/nfs/dbraw/zinc/03/04/70/519030470.db2.gz	JMHKLASVBNOMKD-UHFFFAOYSA-N	-1	0	451.519	4.148	50	30		JIEARM
C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072191512	519185692	/nfs/dbraw/zinc/18/56/92/519185692.db2.gz	YWMZVUFVDMKWJW-UHFFFAOYSA-N	-1	0	452.536	4.089	50	30		JIEARM
CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OCc1ccc(Cl)cc1Cl	ZINC000016115219	520639335	/nfs/dbraw/zinc/63/93/35/520639335.db2.gz	KTHJULAPAWMBGF-ATXJHCGVSA-N	-1	0	496.372	4.367	50	30		JIEARM
CCOc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2=O)cc1	ZINC000012275746	521032801	/nfs/dbraw/zinc/03/28/01/521032801.db2.gz	VOHKZXPHRPFNLT-LYBHJNIJSA-N	-1	0	450.480	4.308	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000009310126	522421906	/nfs/dbraw/zinc/42/19/06/522421906.db2.gz	LMESIECSLWRSOR-MRXNPFEDSA-N	-1	0	470.528	4.091	50	30		JIEARM
CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(Cl)c(Cl)c1	ZINC000012469965	523700393	/nfs/dbraw/zinc/70/03/93/523700393.db2.gz	JVEYBHIKFLIRDY-BXPXOOBPSA-N	-1	0	452.319	4.282	50	30		JIEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000009331258	525517486	/nfs/dbraw/zinc/51/74/86/525517486.db2.gz	KQCVUMIUVRSSJS-BLVKFPJESA-N	-1	0	463.471	4.158	50	30		JIEARM
[O-]c1c(Br)cc(CN=NC(=S)NCc2ccccc2)c(O)c1Br	ZINC000011903715	526322056	/nfs/dbraw/zinc/32/20/56/526322056.db2.gz	GNMWTBRERIRFAT-UFWORHAWSA-N	-1	0	459.163	4.032	50	30		JIEARM
Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1	ZINC000009982761	526400626	/nfs/dbraw/zinc/40/06/26/526400626.db2.gz	RBCDKGZWYUNVGI-INIZCTEOSA-N	-1	0	498.904	4.299	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000001464712	553976279	/nfs/dbraw/zinc/97/62/79/553976279.db2.gz	NGERRQFGYVGFIG-KRWDZBQOSA-N	-1	0	486.347	4.401	50	30		JIEARM
N#Cc1c2nc3ccccc3nc2n(-c2ccccc2)c1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002373929	554172498	/nfs/dbraw/zinc/17/24/98/554172498.db2.gz	YJGYNKPXJGXMMM-UHFFFAOYSA-N	-1	0	470.470	4.154	50	30		JIEARM
N#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc3ccccc32)C1=O	ZINC000002772942	554337775	/nfs/dbraw/zinc/33/77/75/554337775.db2.gz	SGALTZRAEVGGTQ-QGOAFFKASA-N	-1	0	476.286	4.171	50	30		JIEARM
CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000006458614	554541747	/nfs/dbraw/zinc/54/17/47/554541747.db2.gz	YECIGRPTMUIAMM-QFIPXVFZSA-N	-1	0	482.489	4.217	50	30		JIEARM
CCOc1cc(Br)cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)c1O	ZINC000008399610	554574706	/nfs/dbraw/zinc/57/47/06/554574706.db2.gz	WINANWQRUOJCBV-OZQNAZOOSA-N	-1	0	477.336	4.485	50	30		JIEARM
COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1I	ZINC000008438503	554589719	/nfs/dbraw/zinc/58/97/19/554589719.db2.gz	DYGWGVKHRMBAAW-VIYXUHAESA-N	-1	0	494.310	4.232	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	ZINC000008740220	554642385	/nfs/dbraw/zinc/64/23/85/554642385.db2.gz	DHTJWDUIKWAZQN-OAQYLSRUSA-N	-1	0	463.446	4.461	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000008740607	554642595	/nfs/dbraw/zinc/64/25/95/554642595.db2.gz	UQOAMKTVPBYKGG-LJQANCHMSA-N	-1	0	478.526	4.338	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000008779306	554676591	/nfs/dbraw/zinc/67/65/91/554676591.db2.gz	PQHAZEADUJQLJW-INIZCTEOSA-N	-1	0	499.526	4.381	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000008779305	554676603	/nfs/dbraw/zinc/67/66/03/554676603.db2.gz	PQHAZEADUJQLJW-MRXNPFEDSA-N	-1	0	499.526	4.381	50	30		JIEARM
O=C([O-])c1cc(-c2ccc(C=NN=c3nc4[nH]onc-4nc3Nc3ccc(F)cc3)o2)ccc1O	ZINC000008826561	554716335	/nfs/dbraw/zinc/71/63/35/554716335.db2.gz	SGPLXRGMRTWXNF-YSURURNPSA-N	-1	0	475.396	4.005	50	30		JIEARM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OC	ZINC000014010755	555670334	/nfs/dbraw/zinc/67/03/34/555670334.db2.gz	JHLYIKLWEKEQSC-LDADJPATSA-N	-1	0	485.334	4.251	50	30		JIEARM
O=C([O-])c1ccc(CSc2nc3n(n2)[C@@H](c2ccccc2[N+](=O)[O-])C2C(=O)CCCC2=N3)cc1	ZINC000020327914	555773889	/nfs/dbraw/zinc/77/38/89/555773889.db2.gz	LZUGJYKVCSWBDC-FQEVSTJZSA-N	-1	0	477.502	4.199	50	30		JIEARM
CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCN(CC)CC3)C2=O)c2cc(OC)ccc21	ZINC000022935512	555988106	/nfs/dbraw/zinc/98/81/06/555988106.db2.gz	UHORMJWUKYNIEJ-AFUMVMLFSA-N	-1	0	461.562	4.129	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(O)c(OC)c2)cc1	ZINC000017138146	556224507	/nfs/dbraw/zinc/22/45/07/556224507.db2.gz	WHDCDTIKZVGXJP-IBGZPJMESA-N	-1	0	452.488	4.039	50	30		JIEARM
COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4ccccc4c3)cc2)nc(OC)n1	ZINC000013081290	556278799	/nfs/dbraw/zinc/27/87/99/556278799.db2.gz	FNCKQYSTDQBWJV-YPKPFQOOSA-N	-1	0	490.541	4.256	50	30		JIEARM
Cc1nc(-c2csc(S(=O)(=O)[N-]c3ccc(C#N)cc3)c2)sc1C(=O)N1CCCCC1	ZINC000065117126	569667067	/nfs/dbraw/zinc/66/70/67/569667067.db2.gz	BINGNXMHHOMDMK-UHFFFAOYSA-N	-1	0	472.617	4.479	50	30		JIEARM
O=C([O-])c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1	ZINC000100822378	569771551	/nfs/dbraw/zinc/77/15/51/569771551.db2.gz	ZKBSNQCJEHRCRN-QOMWVZHYSA-N	-1	0	466.902	4.409	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccco2)cc1	ZINC000101288361	569789831	/nfs/dbraw/zinc/78/98/31/569789831.db2.gz	HLHQSQKMAOTZRQ-WOOAAIBNSA-N	-1	0	494.525	4.412	50	30		JIEARM
Cc1ccc(N(CCC(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000040129872	569816919	/nfs/dbraw/zinc/81/69/19/569816919.db2.gz	SKXHQVAGDYBFJA-UHFFFAOYSA-N	-1	0	497.598	4.106	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000102856615	569824582	/nfs/dbraw/zinc/82/45/82/569824582.db2.gz	OLOPZAUCCHAVQZ-GHNGSUTGSA-N	-1	0	466.490	4.394	50	30		JIEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000102931733	569828655	/nfs/dbraw/zinc/82/86/55/569828655.db2.gz	HJOSUCBMGJWGBJ-LFVOPCPISA-N	-1	0	477.454	4.432	50	30		JIEARM
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	ZINC000229947346	570042606	/nfs/dbraw/zinc/04/26/06/570042606.db2.gz	JKOJYISGDMYYBG-HFVRXERVSA-N	-1	0	491.968	4.009	50	30		JIEARM
COc1ccc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1I	ZINC000252601237	570085202	/nfs/dbraw/zinc/08/52/02/570085202.db2.gz	DYGWGVKHRMBAAW-RXCWDLJVSA-N	-1	0	494.310	4.232	50	30		JIEARM
COc1cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc(OC)c1OC	ZINC000252627989	570088753	/nfs/dbraw/zinc/08/87/53/570088753.db2.gz	SFSBMZQXDJOBRE-DSNGPOKLSA-N	-1	0	462.911	4.298	50	30		JIEARM
COc1ccc(N=C2S/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2CC(C)C)cc1	ZINC000252629787	570089189	/nfs/dbraw/zinc/08/91/89/570089189.db2.gz	UNQYSGLTEVFWME-UGHUNKOPSA-N	-1	0	470.547	4.427	50	30		JIEARM
CCOc1cc(Br)cc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)c1O	ZINC000252633943	570089643	/nfs/dbraw/zinc/08/96/43/570089643.db2.gz	WINANWQRUOJCBV-NPLZZHPTSA-N	-1	0	477.336	4.485	50	30		JIEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCCCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533367	570103277	/nfs/dbraw/zinc/10/32/77/570103277.db2.gz	JDITZWADFKGZGB-AUISTIGLSA-N	-1	0	484.637	4.057	50	30		JIEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533353	570103321	/nfs/dbraw/zinc/10/33/21/570103321.db2.gz	INPMONBEAXDEKQ-PUXYEOMQSA-N	-1	0	498.664	4.302	50	30		JIEARM
COc1ccc(OC)c([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1	ZINC000006458944	194427804	/nfs/dbraw/zinc/42/78/04/194427804.db2.gz	ZMHBHNQTWAGBPC-DKOVKCOZSA-N	-1	0	479.529	4.327	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(F)cc2)s1	ZINC000102368832	130122736	/nfs/dbraw/zinc/12/27/36/130122736.db2.gz	PPCZYGOSPZZEOR-WOOAAIBNSA-N	-1	0	453.495	4.399	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(Cl)cc2)s1	ZINC000102658798	130233805	/nfs/dbraw/zinc/23/38/05/130233805.db2.gz	QCTPWGBCUSQMQS-MPQPQKAGSA-N	-1	0	467.934	4.450	50	30		JIEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	ZINC000102697334	130243557	/nfs/dbraw/zinc/24/35/57/130243557.db2.gz	AKWJMPDEYAZQPG-LFVOPCPISA-N	-1	0	499.317	4.389	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000102710930	130257139	/nfs/dbraw/zinc/25/71/39/130257139.db2.gz	JXPVDKHXFMMOJS-GHNGSUTGSA-N	-1	0	482.489	4.012	50	30		JIEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)c1	ZINC000102803687	130311385	/nfs/dbraw/zinc/31/13/85/130311385.db2.gz	VBEFJESYDTYJSH-YDJIHCHBSA-N	-1	0	465.531	4.269	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000102805997	130312927	/nfs/dbraw/zinc/31/29/27/130312927.db2.gz	RBFQLESLFJPRRC-HVESIFNPSA-N	-1	0	470.453	4.143	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000102805107	130313076	/nfs/dbraw/zinc/31/30/76/130313076.db2.gz	CAKDRWWWUWBXCF-WOOAAIBNSA-N	-1	0	469.291	4.380	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccco2)cc1	ZINC000102862110	130333266	/nfs/dbraw/zinc/33/32/66/130333266.db2.gz	VHTHJHDPRGSCDZ-GHNGSUTGSA-N	-1	0	482.514	4.246	50	30		JIEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)c(OC)c1	ZINC000102872585	130344285	/nfs/dbraw/zinc/34/42/85/130344285.db2.gz	DODJTIXRLBJZAC-GHNGSUTGSA-N	-1	0	456.907	4.440	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccco2)nc1C	ZINC000102873772	130345647	/nfs/dbraw/zinc/34/56/47/130345647.db2.gz	LTQUVIPCXWPCBO-GHNGSUTGSA-N	-1	0	482.514	4.165	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000102926384	130397584	/nfs/dbraw/zinc/39/75/84/130397584.db2.gz	JYBZJZPRFFOHEI-NHFXJNLRSA-N	-1	0	472.881	4.315	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000020081329	518201285	/nfs/dbraw/zinc/20/12/85/518201285.db2.gz	DBKQEFVHYAEHIP-HXUWFJFHSA-N	-1	0	472.881	4.472	50	30		JIEARM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC	ZINC000009311098	518317980	/nfs/dbraw/zinc/31/79/80/518317980.db2.gz	RTAUOYZSBKLGTA-WOJGMQOQSA-N	-1	0	452.894	4.034	50	30		JIEARM
C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2cccnc2)nc1C	ZINC000016805471	518979775	/nfs/dbraw/zinc/97/97/75/518979775.db2.gz	ZLNUFVYLQMTZPN-LJQANCHMSA-N	-1	0	493.516	4.420	50	30		JIEARM
CC(=O)OC(=C([O-])NC(=Nc1nc(C)cc(C)n1)NCCc1c[nH]c2ccccc12)c1ccccc1	ZINC000009971342	519757832	/nfs/dbraw/zinc/75/78/32/519757832.db2.gz	NXUFLJRGOXPOER-DEOSSOPVSA-N	-1	0	484.560	4.006	50	30		JIEARM
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(CC)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000016447567	520782774	/nfs/dbraw/zinc/78/27/74/520782774.db2.gz	AANALTRGOOHFCW-SJLPKXTDSA-N	-1	0	450.491	4.266	50	30		JIEARM
CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccnc2)cc1	ZINC000009472226	520863352	/nfs/dbraw/zinc/86/33/52/520863352.db2.gz	GZGNLGQMYYHRTM-IBGZPJMESA-N	-1	0	450.520	4.203	50	30		JIEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000009331264	524980065	/nfs/dbraw/zinc/98/00/65/524980065.db2.gz	KQCVUMIUVRSSJS-HXPMCKFVSA-N	-1	0	463.471	4.158	50	30		JIEARM
Cc1ccc(S(=O)(=O)/C(=N/[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[N+](=O)[O-])cc1	ZINC000012369628	525480445	/nfs/dbraw/zinc/48/04/45/525480445.db2.gz	AOCLAQDJNCLQFW-ZVHZXABRSA-N	-1	0	455.336	4.466	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(F)cc2)s1	ZINC000009363592	526353656	/nfs/dbraw/zinc/35/36/56/526353656.db2.gz	FVRXOJMNQHVZHZ-WLRWDXFRSA-N	-1	0	451.479	4.092	50	30		JIEARM
Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1	ZINC000009982771	526426211	/nfs/dbraw/zinc/42/62/11/526426211.db2.gz	RBCDKGZWYUNVGI-MRXNPFEDSA-N	-1	0	498.904	4.299	50	30		JIEARM
CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C	ZINC000102593194	534959154	/nfs/dbraw/zinc/95/91/54/534959154.db2.gz	UTVJPYQIOHJWQX-NHFXJNLRSA-N	-1	0	494.500	4.191	50	30		JIEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102368989	534968960	/nfs/dbraw/zinc/96/89/60/534968960.db2.gz	ZYEQYIXXOIKOTK-HOGKFDNTSA-N	-1	0	459.458	4.403	50	30		JIEARM
COc1ccc(-c2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)[n-]c(=O)c2C#N)cc1	ZINC000000720450	553771981	/nfs/dbraw/zinc/77/19/81/553771981.db2.gz	ZLKXSYCTEBJSFG-UHFFFAOYSA-N	-1	0	476.436	4.359	50	30		JIEARM
N#Cc1ccccc1Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21	ZINC000000853309	553799108	/nfs/dbraw/zinc/79/91/08/553799108.db2.gz	JFVJEYHSKLHNBQ-QRVIBDJDSA-N	-1	0	464.456	4.367	50	30	biogenic	JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(O)c(OCC)c2)cc1	ZINC000001462063	553975716	/nfs/dbraw/zinc/97/57/16/553975716.db2.gz	SOLZCLZVKZBBPR-FQEVSTJZSA-N	-1	0	466.515	4.429	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000001464713	553976236	/nfs/dbraw/zinc/97/62/36/553976236.db2.gz	NGERRQFGYVGFIG-QGZVFWFLSA-N	-1	0	486.347	4.401	50	30		JIEARM
CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(N(CC)CC)cc3O)cc2)s1	ZINC000001501979	553977287	/nfs/dbraw/zinc/97/72/87/553977287.db2.gz	NENSQZCIAOERMC-HYARGMPZSA-N	-1	0	459.597	4.204	50	30		JIEARM
CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Br)cc3)cc2)s1	ZINC000006166282	554513919	/nfs/dbraw/zinc/51/39/19/554513919.db2.gz	YDNGDMLEQXFSSN-VAWYXSNFSA-N	-1	0	493.408	4.472	50	30		JIEARM
O=C1C(=O)N(c2cccnc2)[C@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccc(Br)cc1	ZINC000006445217	554539566	/nfs/dbraw/zinc/53/95/66/554539566.db2.gz	NGFILRLPQNGEKP-HXUWFJFHSA-N	-1	0	479.286	4.356	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000008439936	554591013	/nfs/dbraw/zinc/59/10/13/554591013.db2.gz	FMSBFEZBPRWTII-OAQYLSRUSA-N	-1	0	458.426	4.384	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccccc2F)nc1C	ZINC000008738141	554639822	/nfs/dbraw/zinc/63/98/22/554639822.db2.gz	CLIQLJJWXDCMCP-SFHVURJKSA-N	-1	0	482.489	4.169	50	30		JIEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000008914511	554807548	/nfs/dbraw/zinc/80/75/48/554807548.db2.gz	WDNSFMRDLRAODK-HXUWFJFHSA-N	-1	0	454.866	4.437	50	30		JIEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000008914974	554808013	/nfs/dbraw/zinc/80/80/13/554808013.db2.gz	OAMWQZYEEXZEKV-GOSISDBHSA-N	-1	0	450.292	4.330	50	30		JIEARM
COc1ccc(CN=Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c(C(=O)[O-])c1OC	ZINC000008926438	554822942	/nfs/dbraw/zinc/82/29/42/554822942.db2.gz	QDIGNAWMDCLKEJ-MZJWZYIUSA-N	-1	0	482.500	4.189	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	ZINC000008996876	554858261	/nfs/dbraw/zinc/85/82/61/554858261.db2.gz	IVSHDPLGVPSZTB-NRFANRHFSA-N	-1	0	463.446	4.461	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cccc(F)c2)nc1C	ZINC000009007913	554861514	/nfs/dbraw/zinc/86/15/14/554861514.db2.gz	GLUPNUZBDUBGSS-LJQANCHMSA-N	-1	0	496.516	4.477	50	30		JIEARM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)c1	ZINC000009310905	555086969	/nfs/dbraw/zinc/08/69/69/555086969.db2.gz	PEAOWOZGMWONEX-ZVHZXABRSA-N	-1	0	451.482	4.421	50	30		JIEARM
C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)s1)C(=O)Nc1ccccc1C#N	ZINC000009561806	555360674	/nfs/dbraw/zinc/36/06/74/555360674.db2.gz	RIFFAYBCOVXSIB-CYBMUJFWSA-N	-1	0	489.962	4.258	50	30		JIEARM
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000013563532	555498736	/nfs/dbraw/zinc/49/87/36/555498736.db2.gz	KUPOTAGFICRNSR-MGSLXVHVSA-N	-1	0	470.437	4.476	50	30		JIEARM
COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccc(Cl)cc1	ZINC000013692967	555587731	/nfs/dbraw/zinc/58/77/31/555587731.db2.gz	FFBWKEQHNLBMQD-QGZVFWFLSA-N	-1	0	459.886	4.431	50	30		JIEARM
COc1cccc(CNC(=O)CSc2[n-]c(=O)c(-c3nc(-c4ccccc4)cs3)cc2C#N)c1	ZINC000014236296	555739392	/nfs/dbraw/zinc/73/93/92/555739392.db2.gz	RGWBZCKIVXAALE-UHFFFAOYSA-N	-1	0	488.594	4.454	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(O)c(OC)c2)cc1	ZINC000017138144	556224115	/nfs/dbraw/zinc/22/41/15/556224115.db2.gz	WHDCDTIKZVGXJP-LJQANCHMSA-N	-1	0	452.488	4.039	50	30		JIEARM
CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3nnc(CC)s3)cc2)cc1	ZINC000100233067	569756007	/nfs/dbraw/zinc/75/60/07/569756007.db2.gz	JHETUPPLRSPQRC-BUHFOSPRSA-N	-1	0	458.565	4.109	50	30		JIEARM
C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000101231599	569787644	/nfs/dbraw/zinc/78/76/44/569787644.db2.gz	TZZIRQYYFOXOEL-WOOAAIBNSA-N	-1	0	458.308	4.074	50	30		JIEARM
COc1cccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1OC	ZINC000102869725	569825806	/nfs/dbraw/zinc/82/58/06/569825806.db2.gz	ATNBPQMGGLBSJA-JBCNATCCSA-N	-1	0	460.442	4.373	50	30		JIEARM
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000102929153	569827507	/nfs/dbraw/zinc/82/75/07/569827507.db2.gz	WMAGSKMFYRWOAQ-JNSWZRPYSA-N	-1	0	470.437	4.476	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc([N+](=O)[O-])ccc4C)c3=O)n2)cc1	ZINC000252595261	570084430	/nfs/dbraw/zinc/08/44/30/570084430.db2.gz	BYWVVGDDWFLLKX-UHFFFAOYSA-N	-1	0	450.480	4.226	50	30		JIEARM
[O-]c1c(Cl)cc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1	ZINC000252627363	570088709	/nfs/dbraw/zinc/08/87/09/570088709.db2.gz	RSQRGONELJROGG-UHFFFAOYSA-N	-1	0	450.374	4.311	50	30		JIEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000253499754	570101062	/nfs/dbraw/zinc/10/10/62/570101062.db2.gz	NAEFEKWELWZJIA-OZHIBZMUSA-N	-1	0	485.621	4.286	50	30		JIEARM
COc1ccc(-c2coc3c(c([O-])cc4c3[C@@H](c3ccc(C#N)cc3)CC(=O)O4)c2=O)cc1OC	ZINC000263585960	570171480	/nfs/dbraw/zinc/17/14/80/570171480.db2.gz	OGSUOLNTIKWZON-QGZVFWFLSA-N	-1	0	469.449	4.495	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCC(=O)[O-])c(OCC)c2)C1=O	ZINC000002971745	194188834	/nfs/dbraw/zinc/18/88/34/194188834.db2.gz	VSKGKASIIBHNHE-MOSHPQCFSA-N	-1	0	483.542	4.401	50	30		JIEARM
C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)c3)sc2C1	ZINC000003621090	194342049	/nfs/dbraw/zinc/34/20/49/194342049.db2.gz	SFVJQNFBCQZZHQ-AWEZNQCLSA-N	-1	0	495.582	4.496	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1	ZINC000006458933	194427776	/nfs/dbraw/zinc/42/77/76/194427776.db2.gz	CRBZQGRYJNMISR-JOCHJYFZSA-N	-1	0	471.481	4.066	50	30		JIEARM
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533119	195477057	/nfs/dbraw/zinc/47/70/57/195477057.db2.gz	ANTSSEGIZVIIFB-IJUBORFESA-N	-1	0	492.682	4.005	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000102715307	130261705	/nfs/dbraw/zinc/26/17/05/130261705.db2.gz	PRNZFAFXNSEYGN-GROYHEBESA-N	-1	0	452.463	4.004	50	30		JIEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	ZINC000102719669	130265634	/nfs/dbraw/zinc/26/56/34/130265634.db2.gz	XDAXFAJNFODWBM-LFVOPCPISA-N	-1	0	454.866	4.280	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1OC	ZINC000102732175	130275932	/nfs/dbraw/zinc/27/59/32/130275932.db2.gz	POKQTVUFDNCTJE-NHFXJNLRSA-N	-1	0	499.317	4.389	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000102798515	130307048	/nfs/dbraw/zinc/30/70/48/130307048.db2.gz	KEXFSWCEPARGPT-WOOAAIBNSA-N	-1	0	496.516	4.321	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000102801415	130310276	/nfs/dbraw/zinc/31/02/76/130310276.db2.gz	LJVJAPXHUFXDFT-SELCWUDQSA-N	-1	0	493.497	4.163	50	30		JIEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)c1	ZINC000102803688	130311439	/nfs/dbraw/zinc/31/14/39/130311439.db2.gz	VBEFJESYDTYJSH-NHFXJNLRSA-N	-1	0	465.531	4.269	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2F)nc1C	ZINC000102925516	130396139	/nfs/dbraw/zinc/39/61/39/130396139.db2.gz	PNMPUQBLQUMTND-WOOAAIBNSA-N	-1	0	496.516	4.321	50	30		JIEARM
C=CCOC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000015721537	518974884	/nfs/dbraw/zinc/97/48/84/518974884.db2.gz	OJBNDXHENJDCBA-QFIPXVFZSA-N	-1	0	452.507	4.061	50	30		JIEARM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	ZINC000009259875	519002521	/nfs/dbraw/zinc/00/25/21/519002521.db2.gz	BWEGFNLNINQSFA-LICLKQGHSA-N	-1	0	485.334	4.306	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccco2)cc1	ZINC000009301920	520880647	/nfs/dbraw/zinc/88/06/47/520880647.db2.gz	DUEABONBODTLLN-QGZVFWFLSA-N	-1	0	468.487	4.013	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000009174331	521611481	/nfs/dbraw/zinc/61/14/81/521611481.db2.gz	JBVPSGGGIFGOKU-KRWDZBQOSA-N	-1	0	484.555	4.481	50	30		JIEARM
COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2	ZINC000020518649	523719094	/nfs/dbraw/zinc/71/90/94/523719094.db2.gz	LIOJZHFVSXMHFY-JAIQZWGSSA-N	-1	0	452.334	4.410	50	30		JIEARM
CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)[O-])S2)cc1	ZINC000016161379	523875100	/nfs/dbraw/zinc/87/51/00/523875100.db2.gz	RHZUGAFWTYZMFR-YVLHZVERSA-N	-1	0	461.337	4.367	50	30		JIEARM
COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1	ZINC000009980990	523927260	/nfs/dbraw/zinc/92/72/60/523927260.db2.gz	JRQQPBPIPRPAFU-HXUWFJFHSA-N	-1	0	477.542	4.065	50	30		JIEARM
COc1ccccc1/N=C/c1cc(I)cc(I)c1[O-]	ZINC000012371714	524329382	/nfs/dbraw/zinc/32/93/82/524329382.db2.gz	YODGHHAACJOEAC-CAOOACKPSA-N	-1	0	479.055	4.361	50	30		JIEARM
[O-]c1c(Br)cc(Br)cc1C=NNc1nnc2c3ccccc3[nH]c2n1	ZINC000008648209	526323044	/nfs/dbraw/zinc/32/30/44/526323044.db2.gz	GYVNRAQCMOLECR-FBCYGCLPSA-N	-1	0	462.105	4.183	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	ZINC000009271586	526353749	/nfs/dbraw/zinc/35/37/49/526353749.db2.gz	GKSUCFCMNLPNDZ-LJQANCHMSA-N	-1	0	480.502	4.325	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)s1	ZINC000009424212	526355118	/nfs/dbraw/zinc/35/51/18/526355118.db2.gz	SAZSHFBHPUKEHH-SFHVURJKSA-N	-1	0	469.906	4.054	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1	ZINC000102548234	536854544	/nfs/dbraw/zinc/85/45/44/536854544.db2.gz	AKTQJJAGVSNQJC-NXLSWJSLSA-N	-1	0	459.498	4.039	50	30		JIEARM
COc1ccc(C=Nn2c(C(F)(F)Cl)n[n-]c2=S)cc1COc1ccc([N+](=O)[O-])cc1	ZINC000002792191	554347748	/nfs/dbraw/zinc/34/77/48/554347748.db2.gz	WDTFAETXUAYNNL-LSFURLLWSA-N	-1	0	469.857	4.233	50	30		JIEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000006444663	554539002	/nfs/dbraw/zinc/53/90/02/554539002.db2.gz	IAXFKUNNBXKVTR-GOSISDBHSA-N	-1	0	471.922	4.300	50	30		JIEARM
CCN=C(Nc1ccc(Cl)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000008396222	554571047	/nfs/dbraw/zinc/57/10/47/554571047.db2.gz	PCDIDSLDSUNRTA-INIZCTEOSA-N	-1	0	466.346	4.354	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccs2)cc1	ZINC000008779350	554676549	/nfs/dbraw/zinc/67/65/49/554676549.db2.gz	OVHNGVIOPIGFMF-KRWDZBQOSA-N	-1	0	484.555	4.481	50	30		JIEARM
COc1cccc(/N=C/c2cc(I)cc(I)c2[O-])c1	ZINC000008826569	554716305	/nfs/dbraw/zinc/71/63/05/554716305.db2.gz	OQFVQIHVOGEUOT-CAOOACKPSA-N	-1	0	479.055	4.361	50	30		JIEARM
C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)s1)C(=O)Nc1ccccc1C#N	ZINC000009561805	555360594	/nfs/dbraw/zinc/36/05/94/555360594.db2.gz	RIFFAYBCOVXSIB-ZDUSSCGKSA-N	-1	0	489.962	4.258	50	30		JIEARM
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nc2cc(C(=O)[O-])ccc2c1=O	ZINC000009666699	555379828	/nfs/dbraw/zinc/37/98/28/555379828.db2.gz	MIAMJTZLMGRBPH-ZDUSSCGKSA-N	-1	0	494.598	4.069	50	30		JIEARM
N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C1=O	ZINC000009805402	555517184	/nfs/dbraw/zinc/51/71/84/555517184.db2.gz	QBDDGNNXLLTMNG-VIZOYTHASA-N	-1	0	460.265	4.171	50	30		JIEARM
O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	ZINC000019884805	555528424	/nfs/dbraw/zinc/52/84/24/555528424.db2.gz	DJRJWOJNLFEBTB-QGZVFWFLSA-N	-1	0	464.699	4.156	50	30		JIEARM
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1	ZINC000011332699	555773540	/nfs/dbraw/zinc/77/35/40/555773540.db2.gz	KZCGBLLYFAFSDX-GOSISDBHSA-N	-1	0	477.542	4.160	50	30		JIEARM
C[C@@H]1Oc2ccc(C(=O)CSc3nc(-c4ccc(Cl)cc4)c(C#N)c(=O)[n-]3)cc2NC1=O	ZINC000028616571	556336517	/nfs/dbraw/zinc/33/65/17/556336517.db2.gz	KGOPTAJBRYUEOO-NSHDSACASA-N	-1	0	466.906	4.069	50	30		JIEARM
C=CCn1c(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cc2[n-]c1=S	ZINC000029568671	556353373	/nfs/dbraw/zinc/35/33/73/556353373.db2.gz	DJTBJFXOMMPKEX-UHFFFAOYSA-N	-1	0	499.618	4.247	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000013130388	556355461	/nfs/dbraw/zinc/35/54/61/556355461.db2.gz	PFGCTRCSJUPOGA-ZVQQDINOSA-N	-1	0	464.474	4.218	50	30		JIEARM
C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)nc1	ZINC000065063466	569656723	/nfs/dbraw/zinc/65/67/23/569656723.db2.gz	HHCRCTUQFKAQCW-UHFFFAOYSA-N	-1	0	494.392	4.415	50	30		JIEARM
C[C@@H]1CN(c2ccc(C(F)(F)F)cc2NC(=O)N=S(=O)([O-])c2ccccc2F)C[C@@H](C)O1	ZINC000036489949	569776406	/nfs/dbraw/zinc/77/64/06/569776406.db2.gz	JQCIBECHAXDELD-CHWSQXEVSA-N	-1	0	475.464	4.173	50	30		JIEARM
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O	ZINC000101925777	569808008	/nfs/dbraw/zinc/80/80/08/569808008.db2.gz	JETLWVKSVWTZGC-ZQBYOIRZSA-N	-1	0	491.968	4.009	50	30		JIEARM
CCOc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)cc1	ZINC000102205965	569810979	/nfs/dbraw/zinc/81/09/79/569810979.db2.gz	PKQOTIAOFVPLAO-QYQHSDTDSA-N	-1	0	476.510	4.154	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000102930529	569828056	/nfs/dbraw/zinc/82/80/56/569828056.db2.gz	NXIPJRQQEIAJIA-NHFXJNLRSA-N	-1	0	465.849	4.278	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000102933409	569828994	/nfs/dbraw/zinc/82/89/94/569828994.db2.gz	RXDQYHAILVDUTM-GROYHEBESA-N	-1	0	497.485	4.064	50	30		JIEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000252679475	570094275	/nfs/dbraw/zinc/09/42/75/570094275.db2.gz	NAEFEKWELWZJIA-SKMVBMGLSA-N	-1	0	485.621	4.286	50	30		JIEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3ccc(OC(C)C)cc3)C1=O)O2	ZINC000253405787	570097040	/nfs/dbraw/zinc/09/70/40/570097040.db2.gz	IMSIQQGTVLFFJS-HACONHBVSA-N	-1	0	491.540	4.146	50	30		JIEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000253499755	570101113	/nfs/dbraw/zinc/10/11/13/570101113.db2.gz	NAEFEKWELWZJIA-WPANKUDTSA-N	-1	0	485.621	4.286	50	30		JIEARM
O=C([O-])c1cccc(/C=N/N2C(=O)c3ccccc3C23c2ccc(O)cc2Oc2cc(O)ccc23)c1O	ZINC000334161183	570184765	/nfs/dbraw/zinc/18/47/65/570184765.db2.gz	VXAZTLDSNALWDI-IPPBACCNSA-N	-1	0	494.459	4.389	50	30		JIEARM
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O	ZINC000002953586	194178774	/nfs/dbraw/zinc/17/87/74/194178774.db2.gz	OBGCHACQHSQBLN-WOJGMQOQSA-N	-1	0	457.891	4.295	50	30		JIEARM
COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)c1[N+](=O)[O-]	ZINC000009234555	194620797	/nfs/dbraw/zinc/62/07/97/194620797.db2.gz	WWSGKMHRYAROSI-QPJJXVBHSA-N	-1	0	469.837	4.172	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(F)cc2)s1	ZINC000102368828	130122560	/nfs/dbraw/zinc/12/25/60/130122560.db2.gz	PPCZYGOSPZZEOR-LFVOPCPISA-N	-1	0	453.495	4.399	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102492653	130147213	/nfs/dbraw/zinc/14/72/13/130147213.db2.gz	MMDSPOXEWRRQKK-HOGKFDNTSA-N	-1	0	459.458	4.405	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102694926	130241604	/nfs/dbraw/zinc/24/16/04/130241604.db2.gz	AAPNYPQVZJCMHT-HOGKFDNTSA-N	-1	0	494.500	4.034	50	30		JIEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102711924	130258243	/nfs/dbraw/zinc/25/82/43/130258243.db2.gz	CGBWVACPUMNQDT-YDJIHCHBSA-N	-1	0	499.317	4.389	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1OC	ZINC000102717341	130263643	/nfs/dbraw/zinc/26/36/43/130263643.db2.gz	WGXXJEDJRYKHMI-NHFXJNLRSA-N	-1	0	499.317	4.389	50	30		JIEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102729353	130273494	/nfs/dbraw/zinc/27/34/94/130273494.db2.gz	BTIAXYYFFPFOBM-MRJHHRETSA-N	-1	0	452.438	4.156	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1Cl	ZINC000102732809	130276620	/nfs/dbraw/zinc/27/66/20/130276620.db2.gz	YTKCBLXPKZSMAV-NHFXJNLRSA-N	-1	0	484.892	4.289	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(F)cc2)nc1C	ZINC000102798516	130306935	/nfs/dbraw/zinc/30/69/35/130306935.db2.gz	KEXFSWCEPARGPT-LFVOPCPISA-N	-1	0	496.516	4.321	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000102798807	130307442	/nfs/dbraw/zinc/30/74/42/130307442.db2.gz	KSHIMKUYJVQXSS-GHNGSUTGSA-N	-1	0	493.497	4.081	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000102858528	130328821	/nfs/dbraw/zinc/32/88/21/130328821.db2.gz	YKJANQMZLXTUPF-UYTDBDHRSA-N	-1	0	499.526	4.224	50	30		JIEARM
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000102876475	130348153	/nfs/dbraw/zinc/34/81/53/130348153.db2.gz	JGSBXFWLUSYWMG-WHDLCLIMSA-N	-1	0	470.437	4.476	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000012468593	520330551	/nfs/dbraw/zinc/33/05/51/520330551.db2.gz	OSFWQVSVWAXTBR-QFIPXVFZSA-N	-1	0	476.485	4.341	50	30		JIEARM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCC(=O)[O-]	ZINC000000882700	520504689	/nfs/dbraw/zinc/50/46/89/520504689.db2.gz	GAUIZIZIEYDRFC-HXUWFJFHSA-N	-1	0	498.329	4.044	50	30		JIEARM
CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(OC)cc4)cs3)c2=O)cc1	ZINC000009553852	521481871	/nfs/dbraw/zinc/48/18/71/521481871.db2.gz	WXNCUFUQKKXZCN-LHLOQNFPSA-N	-1	0	463.519	4.186	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000009370769	522418755	/nfs/dbraw/zinc/41/87/55/522418755.db2.gz	FMPMAKJVLSQQKS-GOSISDBHSA-N	-1	0	466.490	4.469	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2cccc(OC)c2)nc1C	ZINC000016730491	522419487	/nfs/dbraw/zinc/41/94/87/522419487.db2.gz	HFYQSVKVIGZFGT-LJQANCHMSA-N	-1	0	496.516	4.477	50	30		JIEARM
CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN(CCOC)CCOC)C2=O)c2ccccc21	ZINC000020663686	523303720	/nfs/dbraw/zinc/30/37/20/523303720.db2.gz	OAZWAECLWGNUCO-BUVRLJJBSA-N	-1	0	450.535	4.078	50	30		JIEARM
COc1ccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)cc1Br	ZINC000009087468	523455269	/nfs/dbraw/zinc/45/52/69/523455269.db2.gz	UPVWYFOWESLXKN-UFFVCSGVSA-N	-1	0	479.356	4.287	50	30		JIEARM
CN1C(=O)[C@@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(Cl)c(Cl)c1	ZINC000009846386	523723996	/nfs/dbraw/zinc/72/39/96/523723996.db2.gz	SRFJPGWLNLJRBH-GUYLDNPGSA-N	-1	0	452.319	4.282	50	30		JIEARM
COc1ccccc1-n1c([N-]S(=O)(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21	ZINC000002195667	524301902	/nfs/dbraw/zinc/30/19/02/524301902.db2.gz	MHQJLXMIFYNECC-UHFFFAOYSA-N	-1	0	455.499	4.255	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000020358291	525223314	/nfs/dbraw/zinc/22/33/14/525223314.db2.gz	YXAJPLHNWRPQLD-JOCHJYFZSA-N	-1	0	459.454	4.185	50	30		JIEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000009374623	525517630	/nfs/dbraw/zinc/51/76/30/525517630.db2.gz	KQCVUMIUVRSSJS-CWTRNNRKSA-N	-1	0	463.471	4.158	50	30		JIEARM
Cc1csc(C(C#N)=C([O-])COC(=O)CSc2cc(C)c(Br)cc2C)n1	ZINC000009467039	526400207	/nfs/dbraw/zinc/40/02/07/526400207.db2.gz	YXAZBBNXBDITBQ-ZDUSSCGKSA-N	-1	0	453.383	4.343	50	30		JIEARM
N#Cc1ccc(/N=C/c2cc(I)cc(I)c2[O-])cc1	ZINC000014923450	526585419	/nfs/dbraw/zinc/58/54/19/526585419.db2.gz	VNWLDKYNBVMLNC-QGMBQPNBSA-N	-1	0	474.039	4.224	50	30		JIEARM
Cn1c2cc([N-]S(=O)(=O)c3cccc(C#N)c3)c(Sc3ccccc3Cl)cc2n(C)c1=O	ZINC000045941099	527097365	/nfs/dbraw/zinc/09/73/65/527097365.db2.gz	UPUNYUBBNXBSHZ-UHFFFAOYSA-N	-1	0	484.990	4.354	50	30		JIEARM
COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1	ZINC000102748372	536545672	/nfs/dbraw/zinc/54/56/72/536545672.db2.gz	FDVNYFASVUINII-HVESIFNPSA-N	-1	0	459.886	4.274	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102711345	536569694	/nfs/dbraw/zinc/56/96/94/536569694.db2.gz	QJQAHGUDAFIPEC-GHNGSUTGSA-N	-1	0	456.285	4.418	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000102804890	536854558	/nfs/dbraw/zinc/85/45/58/536854558.db2.gz	GIENISXSDMIPLA-WOOAAIBNSA-N	-1	0	450.318	4.379	50	30		JIEARM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)c1	ZINC000102690515	537073516	/nfs/dbraw/zinc/07/35/16/537073516.db2.gz	WINUWBJRISWKPH-WOOAAIBNSA-N	-1	0	469.291	4.380	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccccc2OC)nc1C	ZINC000001153134	553917434	/nfs/dbraw/zinc/91/74/34/553917434.db2.gz	AWYIWEYVODAHLR-LJQANCHMSA-N	-1	0	494.525	4.038	50	30		JIEARM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1[O-]	ZINC000001847851	553995490	/nfs/dbraw/zinc/99/54/90/553995490.db2.gz	MWQJZPRSNHAQJR-PCLIKHOPSA-N	-1	0	480.546	4.474	50	30		JIEARM
COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nnc(C)s4)[C@@H]3c3cccc([N+](=O)[O-])c3)oc21	ZINC000006460037	554542119	/nfs/dbraw/zinc/54/21/19/554542119.db2.gz	KGSBBCLDECLNNG-GOSISDBHSA-N	-1	0	492.469	4.292	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000008914540	554807537	/nfs/dbraw/zinc/80/75/37/554807537.db2.gz	WZGDFRNLVBXPJB-QGZVFWFLSA-N	-1	0	452.488	4.313	50	30		JIEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Br)c2)cc1	ZINC000008914973	554808188	/nfs/dbraw/zinc/80/81/88/554808188.db2.gz	OAMWQZYEEXZEKV-SFHVURJKSA-N	-1	0	450.292	4.330	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2cccc(O)c2)no1	ZINC000008996930	554858270	/nfs/dbraw/zinc/85/82/70/554858270.db2.gz	BJVXETWLNLTKAD-SFHVURJKSA-N	-1	0	455.264	4.234	50	30		JIEARM
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nc2cc(C(=O)[O-])ccc2c1=O	ZINC000013145894	555343786	/nfs/dbraw/zinc/34/37/86/555343786.db2.gz	MIAMJTZLMGRBPH-CYBMUJFWSA-N	-1	0	494.598	4.069	50	30		JIEARM
CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3nnc(CC)s3)cc2)cc1	ZINC000013388800	555394490	/nfs/dbraw/zinc/39/44/90/555394490.db2.gz	JHETUPPLRSPQRC-YPKPFQOOSA-N	-1	0	458.565	4.109	50	30		JIEARM
COc1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)[n-]c(=O)c2C#N)cc1	ZINC000012928876	556146450	/nfs/dbraw/zinc/14/64/50/556146450.db2.gz	BDPTYZPDNBMJPA-UHFFFAOYSA-N	-1	0	471.882	4.022	50	30		JIEARM
COc1cc([C@@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1[O-]	ZINC000018194618	556301922	/nfs/dbraw/zinc/30/19/22/556301922.db2.gz	OFVDLSVSAAIVHE-WUKOTQDVSA-N	-1	0	477.433	4.208	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000013130392	556355474	/nfs/dbraw/zinc/35/54/74/556355474.db2.gz	LGMHPTBTAJXQGA-WOOPDLCSSA-N	-1	0	464.474	4.218	50	30		JIEARM
COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000038191031	563133091	/nfs/dbraw/zinc/13/30/91/563133091.db2.gz	GDELURXDWOVYLW-JVWAILMASA-N	-1	0	490.537	4.438	50	30		JIEARM
O=C([O-])[C@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	ZINC000100912155	569775368	/nfs/dbraw/zinc/77/53/68/569775368.db2.gz	SDFTYMHQJKDCET-REOHCLBHSA-N	-1	0	459.080	4.342	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000101072894	569781403	/nfs/dbraw/zinc/78/14/03/569781403.db2.gz	GSDAFPYGKNTDNK-SELCWUDQSA-N	-1	0	499.342	4.303	50	30		JIEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Br)c2)cc1	ZINC000101100176	569782747	/nfs/dbraw/zinc/78/27/47/569782747.db2.gz	QHBMFMXVYLKODM-GHNGSUTGSA-N	-1	0	450.292	4.174	50	30		JIEARM
Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2ccc(Cl)c(Cl)c2)C1=O	ZINC000101513201	569801268	/nfs/dbraw/zinc/80/12/68/569801268.db2.gz	JOTWVGXWDVCJPX-ZROIWOOFSA-N	-1	0	478.295	4.141	50	30		JIEARM
CC(C)[C@@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)[O-]	ZINC000252602111	570085179	/nfs/dbraw/zinc/08/51/79/570085179.db2.gz	FFOFTYSLCWUXBX-KQUSEZBVSA-N	-1	0	487.637	4.436	50	30		JIEARM
CC(=O)C(N=Nc1c(Br)cc(Br)cc1Br)=C([O-])C(F)(F)F	ZINC000252613777	570086440	/nfs/dbraw/zinc/08/64/40/570086440.db2.gz	JEARSHYIUVOOAN-UHFFFAOYSA-N	-1	0	494.887	4.462	50	30		JIEARM
COc1cc(Br)c(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC	ZINC000252621712	570087392	/nfs/dbraw/zinc/08/73/92/570087392.db2.gz	NFFOCSHNOHVZJI-VGNVOPRMSA-N	-1	0	477.336	4.398	50	30		JIEARM
CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)N2C)cc1	ZINC000252625394	570088320	/nfs/dbraw/zinc/08/83/20/570088320.db2.gz	QJCQQQXVZVOEEX-YMAFSPHPSA-N	-1	0	474.922	4.214	50	30		JIEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533355	570103326	/nfs/dbraw/zinc/10/33/26/570103326.db2.gz	INPMONBEAXDEKQ-YPCKWFASSA-N	-1	0	498.664	4.302	50	30		JIEARM
O=C1C(=O)N(c2nncs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1	ZINC000102862033	130333221	/nfs/dbraw/zinc/33/32/21/130333221.db2.gz	GXRMFNWUJFSMFH-IDTYTIONSA-N	-1	0	460.284	4.066	50	30		JIEARM
COc1cccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1OC	ZINC000102869729	130342396	/nfs/dbraw/zinc/34/23/96/130342396.db2.gz	ATNBPQMGGLBSJA-MRJHHRETSA-N	-1	0	460.442	4.373	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1	ZINC000102883033	130362667	/nfs/dbraw/zinc/36/26/67/130362667.db2.gz	JYZRSMFCDLPWCU-MOBKVPTQSA-N	-1	0	487.936	4.424	50	30		JIEARM
C=CCN1c2ccc([N-]S(=O)(=O)c3ccccc3Br)cc2OCC(C)(C)C1=O	ZINC000009166806	518876060	/nfs/dbraw/zinc/87/60/60/518876060.db2.gz	SEJCMZUCYQGCHS-UHFFFAOYSA-N	-1	0	465.369	4.188	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009234700	519024717	/nfs/dbraw/zinc/02/47/17/519024717.db2.gz	DIUKSYHDJQMNLS-IBGZPJMESA-N	-1	0	463.471	4.399	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccco2)nc1C	ZINC000009271174	521611302	/nfs/dbraw/zinc/61/13/02/521611302.db2.gz	SGPLOKPVJXJLJU-SFHVURJKSA-N	-1	0	482.514	4.321	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000009360931	522421616	/nfs/dbraw/zinc/42/16/16/522421616.db2.gz	CWYWDZRJOXNYDU-IBGZPJMESA-N	-1	0	494.525	4.038	50	30		JIEARM
COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O	ZINC000009334253	522916552	/nfs/dbraw/zinc/91/65/52/522916552.db2.gz	FZHTYTMEZVQAPM-CUVMGAFQSA-N	-1	0	465.502	4.024	50	30		JIEARM
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1OC	ZINC000019890654	523882422	/nfs/dbraw/zinc/88/24/22/523882422.db2.gz	FJYSJACZCHMQAV-UHFFFAOYSA-N	-1	0	467.562	4.474	50	30		JIEARM
O=C([O-])c1ccc(CSc2nc3n(n2)[C@@H](c2ccc(F)cc2)C2C(=O)CCCC2=N3)cc1	ZINC000009856567	526369349	/nfs/dbraw/zinc/36/93/49/526369349.db2.gz	GLIVRKUOPJJRCA-FQEVSTJZSA-N	-1	0	450.495	4.430	50	30		JIEARM
NC(=O)c1ccc(N=Nc2c(=O)n(-c3ncc(-c4ccccc4)s3)[n-]c2-c2ccccc2)cc1	ZINC000013894241	527055788	/nfs/dbraw/zinc/05/57/88/527055788.db2.gz	PDGKYVXAWMAHQT-IADYIPOJSA-N	-1	0	466.526	4.128	50	30		JIEARM
O=C(NCCc1ccccc1)Nc1ccc2nc([N-]S(=O)(=O)c3ccccc3)sc2c1	ZINC000013349284	527257374	/nfs/dbraw/zinc/25/73/74/527257374.db2.gz	CUWGHWZCGASUGG-UHFFFAOYSA-N	-1	0	452.561	4.475	50	30		JIEARM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1[O-]	ZINC000001312269	553941458	/nfs/dbraw/zinc/94/14/58/553941458.db2.gz	WYNQPWKBGXXQDF-PCLIKHOPSA-N	-1	0	464.478	4.005	50	30		JIEARM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nn1c(COc2ccccc2)nc2ccccc2c1=O	ZINC000002313916	554144741	/nfs/dbraw/zinc/14/47/41/554144741.db2.gz	YKWAVSSGJDISHS-LQKURTRISA-N	-1	0	465.513	4.366	50	30		JIEARM
COc1ccccc1N1CCN(/N=C/c2cc(Br)cc(Br)c2[O-])CC1	ZINC000002352835	554162428	/nfs/dbraw/zinc/16/24/28/554162428.db2.gz	ASZJQKOMVDBGST-CIAFOILYSA-N	-1	0	469.177	4.082	50	30		JIEARM
C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	ZINC000006444657	554539019	/nfs/dbraw/zinc/53/90/19/554539019.db2.gz	SMVGCUAJBQOBAQ-HXUWFJFHSA-N	-1	0	463.515	4.203	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(OC)c2)nc1C	ZINC000008779285	554676274	/nfs/dbraw/zinc/67/62/74/554676274.db2.gz	RZNHXAJGWHNWMG-MRXNPFEDSA-N	-1	0	470.528	4.091	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000008816713	554698779	/nfs/dbraw/zinc/69/87/79/554698779.db2.gz	QNVBEJMESCEMAY-LJQANCHMSA-N	-1	0	480.502	4.325	50	30		JIEARM
COc1ccc(CNC(=O)CSc2[n-]c(=O)c(-c3nc(-c4ccccc4)cs3)cc2C#N)cc1	ZINC000008855619	554751424	/nfs/dbraw/zinc/75/14/24/554751424.db2.gz	RGIGIZFKUBRFLL-UHFFFAOYSA-N	-1	0	488.594	4.454	50	30		JIEARM
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC	ZINC000008856832	554752955	/nfs/dbraw/zinc/75/29/55/554752955.db2.gz	LKTTWIKVNNJGAG-QHCPKHFHSA-N	-1	0	467.518	4.236	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000008996463	554857178	/nfs/dbraw/zinc/85/71/78/554857178.db2.gz	JPGMSROGBPLZDH-LJQANCHMSA-N	-1	0	452.850	4.206	50	30		JIEARM
CCN(CC)S(=O)(=O)c1ccc(OC)c(N=NC(C(=O)c2ccccc2)=C([O-])c2ccccc2)c1	ZINC000009662131	555367214	/nfs/dbraw/zinc/36/72/14/555367214.db2.gz	VFIOSYVJRUWPAE-UHFFFAOYSA-N	-1	0	493.585	4.259	50	30		JIEARM
COC(=O)[C@@H](/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-])C12CC3CC(CC(C3)C1)C2	ZINC000019989827	555576315	/nfs/dbraw/zinc/57/63/15/555576315.db2.gz	JXNIORYWPWFIGP-UJWRZKHTSA-N	-1	0	451.317	4.240	50	30		JIEARM
COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccc(Cl)cc1	ZINC000013692968	555587641	/nfs/dbraw/zinc/58/76/41/555587641.db2.gz	FFBWKEQHNLBMQD-KRWDZBQOSA-N	-1	0	459.886	4.431	50	30		JIEARM
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-]	ZINC000020154648	555674374	/nfs/dbraw/zinc/67/43/74/555674374.db2.gz	ASWADGFAXYRXSJ-IUODEOHRSA-N	-1	0	456.882	4.357	50	30		JIEARM
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(Br)cc2)cc1	ZINC000017124455	556220650	/nfs/dbraw/zinc/22/06/50/556220650.db2.gz	VWAIWMDATYJHTH-LJQANCHMSA-N	-1	0	458.308	4.201	50	30		JIEARM
C[C@@H](Sc1ccccc1)C(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H](C)Sc1ccccc1	ZINC000070041037	569695246	/nfs/dbraw/zinc/69/52/46/569695246.db2.gz	FXOBACKGRHTNJW-SJORKVTESA-N	-1	0	466.650	4.141	50	30		JIEARM
CC[C@@H]1Oc2ccc([N-]S(=O)(=O)c3ccccc3C#N)cc2CN(Cc2cc(F)cc(F)c2)C1=O	ZINC000035910016	569725272	/nfs/dbraw/zinc/72/52/72/569725272.db2.gz	YHAFCJZSSDQKBB-QFIPXVFZSA-N	-1	0	497.523	4.337	50	30		JIEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1O	ZINC000100149557	569754026	/nfs/dbraw/zinc/75/40/26/569754026.db2.gz	UPTACDOSBAJZAU-HAVVHWLPSA-N	-1	0	456.325	4.469	50	30		JIEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000101087245	569782021	/nfs/dbraw/zinc/78/20/21/569782021.db2.gz	ZKCTXQNKRTYVSQ-WOOAAIBNSA-N	-1	0	480.274	4.379	50	30		JIEARM
COc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	ZINC000102872082	569826006	/nfs/dbraw/zinc/82/60/06/569826006.db2.gz	AQWWMWXXXLUFPR-MOBKVPTQSA-N	-1	0	490.468	4.381	50	30		JIEARM
C=CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(C(=O)OCC)c1C	ZINC000044827060	569839338	/nfs/dbraw/zinc/83/93/38/569839338.db2.gz	BVNHNLRVYLEGPN-GHRIWEEISA-N	-1	0	453.520	4.295	50	30		JIEARM
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(C(=O)[O-])cc3)CC(=O)O4)C2=O)c1OC	ZINC000218115778	569882740	/nfs/dbraw/zinc/88/27/40/569882740.db2.gz	RKUFXHKFDMLOHE-UMUMUWHJSA-N	-1	0	472.449	4.459	50	30	biogenic	JIEARM
N#CCc1ccc(NC(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2cccc3nsnc32)cc1	ZINC000002023750	194156463	/nfs/dbraw/zinc/15/64/63/194156463.db2.gz	QONQHVSNLFKJGV-UHFFFAOYSA-N	-1	0	483.962	4.464	50	30		JIEARM
COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3C#N)nc2c1	ZINC000003228400	194245050	/nfs/dbraw/zinc/24/50/50/194245050.db2.gz	IFERYMRHIQOGCC-UHFFFAOYSA-N	-1	0	494.554	4.240	50	30		JIEARM
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)[O-])nc2sc(C)c(C)c2c1=O	ZINC000003367897	194304223	/nfs/dbraw/zinc/30/42/23/194304223.db2.gz	QDTTVCUSBKCGGD-UHFFFAOYSA-N	-1	0	463.968	4.343	50	30		JIEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc2c(c1)OCO2	ZINC000009010545	194504061	/nfs/dbraw/zinc/50/40/61/194504061.db2.gz	QYTMMVQHHATTII-IYNHSRRRSA-N	-1	0	463.486	4.038	50	30		JIEARM
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000096279687	130024142	/nfs/dbraw/zinc/02/41/42/130024142.db2.gz	PKCUYSMZECYVQR-YEJXKQKISA-N	-1	0	484.530	4.295	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(Cl)cc2)s1	ZINC000102571547	130214380	/nfs/dbraw/zinc/21/43/80/130214380.db2.gz	QCTPWGBCUSQMQS-LDQGIYSBSA-N	-1	0	467.934	4.450	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccnc2)nc1C	ZINC000102609505	130222938	/nfs/dbraw/zinc/22/29/38/130222938.db2.gz	SYSCGTICYKCBPW-LFVOPCPISA-N	-1	0	493.541	4.047	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000102697313	130243566	/nfs/dbraw/zinc/24/35/66/130243566.db2.gz	DAAFSLBYPUFKGJ-GROYHEBESA-N	-1	0	452.488	4.074	50	30		JIEARM
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000102699414	130246028	/nfs/dbraw/zinc/24/60/28/130246028.db2.gz	XMWJZOVEJJQQPN-MOBKVPTQSA-N	-1	0	462.889	4.128	50	30		JIEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102704380	130249767	/nfs/dbraw/zinc/24/97/67/130249767.db2.gz	WSZKKMYQDRATSY-AYWGPLOBSA-N	-1	0	478.501	4.414	50	30		JIEARM
COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102725287	130269918	/nfs/dbraw/zinc/26/99/18/130269918.db2.gz	CZBCEJQTAGBZMI-NHFXJNLRSA-N	-1	0	454.866	4.280	50	30		JIEARM
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102728166	130272458	/nfs/dbraw/zinc/27/24/58/130272458.db2.gz	ZYTGUVSVTLWRLL-MOBKVPTQSA-N	-1	0	464.474	4.025	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccccc2F)nc1C	ZINC000102803299	130310803	/nfs/dbraw/zinc/31/08/03/130310803.db2.gz	FNVNOMDRBFJXMI-SELCWUDQSA-N	-1	0	482.489	4.012	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000102881281	130358247	/nfs/dbraw/zinc/35/82/47/130358247.db2.gz	CXBGEFQDKYMSOI-LFVOPCPISA-N	-1	0	496.516	4.402	50	30		JIEARM
C#CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)C1=O	ZINC000002990082	518264702	/nfs/dbraw/zinc/26/47/02/518264702.db2.gz	VMPHHBPJTVNIHI-WQRHYEAKSA-N	-1	0	472.316	4.396	50	30		JIEARM
C=CCN1C(=O)C(=C([S-])N(CC)c2ccccc2C)S/C1=N\S(=O)(=O)c1ccccc1	ZINC000011859585	518822171	/nfs/dbraw/zinc/82/21/71/518822171.db2.gz	BYPPWDATEMCKEA-WFAAQJSFSA-N	-1	0	473.645	4.427	50	30		JIEARM
C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000009907497	519123591	/nfs/dbraw/zinc/12/35/91/519123591.db2.gz	ALSGBGGENPNVFG-KGENOOAVSA-N	-1	0	464.518	4.394	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccco2)cc1	ZINC000009302106	520330370	/nfs/dbraw/zinc/33/03/70/520330370.db2.gz	BPUQCDUNUUGUDN-GOSISDBHSA-N	-1	0	482.514	4.403	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000009174467	521611527	/nfs/dbraw/zinc/61/15/27/521611527.db2.gz	BAYHLJUQUAAWMY-SFHVURJKSA-N	-1	0	493.497	4.319	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	ZINC000009334412	521611870	/nfs/dbraw/zinc/61/18/70/521611870.db2.gz	GEJTVGQARXMZBZ-SFHVURJKSA-N	-1	0	498.513	4.021	50	30		JIEARM
CN(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000013404120	522245596	/nfs/dbraw/zinc/24/55/96/522245596.db2.gz	IXWNRIHLPTUFGU-HSEDLZSMSA-N	-1	0	462.546	4.376	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000009008690	522421989	/nfs/dbraw/zinc/42/19/89/522421989.db2.gz	KCWXBKFOUHNSKY-IBGZPJMESA-N	-1	0	496.516	4.477	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C)c([N+](=O)[O-])c4)c3=O)n2)cc1	ZINC000012275688	523165374	/nfs/dbraw/zinc/16/53/74/523165374.db2.gz	WKQJDIUAGAXOAR-CLCOLTQESA-N	-1	0	450.480	4.226	50	30		JIEARM
COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nnc(C)s4)[C@@H]3c3cccc(O)c3)oc21	ZINC000009662832	524256846	/nfs/dbraw/zinc/25/68/46/524256846.db2.gz	GOXSMHOPCCZUCY-GOSISDBHSA-N	-1	0	463.471	4.090	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000009436874	525214489	/nfs/dbraw/zinc/21/44/89/525214489.db2.gz	WJUXWMWGYRBECW-HOGKFDNTSA-N	-1	0	459.454	4.028	50	30		JIEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000009461143	525387818	/nfs/dbraw/zinc/38/78/18/525387818.db2.gz	YTLCURQIZPRPKS-FQEVSTJZSA-N	-1	0	454.866	4.437	50	30		JIEARM
[O-]c1c(I)cc(I)cc1/C=N/Cc1ccc(F)cc1	ZINC000008648693	526330516	/nfs/dbraw/zinc/33/05/16/526330516.db2.gz	LZEJMIKQANZQBT-QGMBQPNBSA-N	-1	0	481.046	4.360	50	30		JIEARM
O=C([O-])C[C@@H]1S/C(=N/N=C/c2c(OCc3ccccc3Cl)ccc3ccccc32)NC1=O	ZINC000012464932	527631477	/nfs/dbraw/zinc/63/14/77/527631477.db2.gz	OOMHVLHYWTUDTL-GRMYTIJRSA-N	-1	0	467.934	4.468	50	30		JIEARM
O=C(C(=NNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C(=O)c1ccccc1)c1ccccc1	ZINC000012285368	527663549	/nfs/dbraw/zinc/66/35/49/527663549.db2.gz	XZSLNBAJCBHUKM-UHFFFAOYSA-N	-1	0	490.566	4.478	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	ZINC000102799913	536853102	/nfs/dbraw/zinc/85/31/02/536853102.db2.gz	LWRCRXSCUHSRLR-GROYHEBESA-N	-1	0	450.716	4.171	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1	ZINC000102713219	536855183	/nfs/dbraw/zinc/85/51/83/536855183.db2.gz	WUIXLKFYTOEDLO-IUKMQXEJSA-N	-1	0	473.525	4.348	50	30		JIEARM
COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)[O-])S2)cc(Cl)c1OCc1cccc2ccccc21	ZINC000001154395	553917944	/nfs/dbraw/zinc/91/79/44/553917944.db2.gz	FTEGMHPVWGZHRD-HTHFWCIQSA-N	-1	0	497.960	4.477	50	30		JIEARM
O=C(c1ccccc1)C1=C([O-])c2ccccc2S(=O)(=O)N1Cc1ccc(O)c2ncccc12	ZINC000001418697	553969313	/nfs/dbraw/zinc/96/93/13/553969313.db2.gz	OSVPISSVWAAODK-UHFFFAOYSA-N	-1	0	458.495	4.254	50	30		JIEARM
O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000008385415	554568718	/nfs/dbraw/zinc/56/87/18/554568718.db2.gz	UUBYXALKKZYCPH-HXUWFJFHSA-N	-1	0	463.377	4.425	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccccc2F)nc1C	ZINC000008741030	554643256	/nfs/dbraw/zinc/64/32/56/554643256.db2.gz	UAZPKJFISWSKHY-INIZCTEOSA-N	-1	0	456.451	4.062	50	30		JIEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000008817635	554700745	/nfs/dbraw/zinc/70/07/45/554700745.db2.gz	TWQCAOFVLFRDKU-MRXNPFEDSA-N	-1	0	456.321	4.392	50	30		JIEARM
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000008987665	554850206	/nfs/dbraw/zinc/85/02/06/554850206.db2.gz	PVLBBACCOIMTMV-OTOIZHKDSA-N	-1	0	470.437	4.476	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000008996783	554857888	/nfs/dbraw/zinc/85/78/88/554857888.db2.gz	DLQMVKWMESFYRC-KRWDZBQOSA-N	-1	0	470.478	4.452	50	30		JIEARM
N#Cc1ccccc1COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)[O-])C1=O	ZINC000009323699	555096723	/nfs/dbraw/zinc/09/67/23/555096723.db2.gz	MFIYGXFQQZDXGZ-CAOOACKPSA-N	-1	0	473.304	4.021	50	30		JIEARM
C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1	ZINC000009324555	555096969	/nfs/dbraw/zinc/09/69/69/555096969.db2.gz	RJZVKKSSCWIACT-NRFANRHFSA-N	-1	0	476.510	4.262	50	30		JIEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000013548773	555490451	/nfs/dbraw/zinc/49/04/51/555490451.db2.gz	BFJIZRPHXBMIKB-OAQYLSRUSA-N	-1	0	495.557	4.434	50	30		JIEARM
CCn1ncc(S(=O)(=O)[N-]c2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)c1C	ZINC000020214056	555708692	/nfs/dbraw/zinc/70/86/92/555708692.db2.gz	MSGLEKJCZDVYFP-UHFFFAOYSA-N	-1	0	493.401	4.233	50	30		JIEARM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000012875322	556121899	/nfs/dbraw/zinc/12/18/99/556121899.db2.gz	YVWODNONGPVXJE-LPGRUMAFSA-N	-1	0	460.615	4.054	50	30	biogenic	JIEARM
Cc1nc(-c2cc(S(=O)(=O)[N-]c3cccc(C#N)c3)c(C)n2C)sc1C(=O)N1CCC(C)CC1	ZINC000065036224	569653164	/nfs/dbraw/zinc/65/31/64/569653164.db2.gz	PIFYEXQBEPJWGU-UHFFFAOYSA-N	-1	0	497.646	4.310	50	30		JIEARM
N#Cc1ccc(COC(=O)c2ccccc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000089813117	569720015	/nfs/dbraw/zinc/72/00/15/569720015.db2.gz	OFDDPDJYTNUKLX-UHFFFAOYSA-N	-1	0	471.878	4.278	50	30		JIEARM
C=CCOc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1	ZINC000096221507	569738959	/nfs/dbraw/zinc/73/89/59/569738959.db2.gz	CAGGLHMOTXLLIA-INIZCTEOSA-N	-1	0	488.448	4.288	50	30	biogenic	JIEARM
C=CCOc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1	ZINC000096222383	569739528	/nfs/dbraw/zinc/73/95/28/569739528.db2.gz	XECFYVKJLIHSSM-MRXNPFEDSA-N	-1	0	488.448	4.288	50	30	biogenic	JIEARM
COc1ccc(CN=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000100570901	569764956	/nfs/dbraw/zinc/76/49/56/569764956.db2.gz	NVZLLDRIIHYVIL-JOCHJYFZSA-N	-1	0	489.553	4.236	50	30		JIEARM
Cc1ccc(C)c(NC(=O)C(O)=CC(=O)c2ccc(NC3=CC(=O)C(=O)c4ccccc43)cc2)c1	ZINC000100721577	569767672	/nfs/dbraw/zinc/76/76/72/569767672.db2.gz	WGIUZEXOKORMPL-UHFFFAOYSA-N	-1	0	466.493	4.302	50	30		JIEARM
O=C([O-])[C@@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	ZINC000100912158	569775391	/nfs/dbraw/zinc/77/53/91/569775391.db2.gz	SDFTYMHQJKDCET-UWTATZPHSA-N	-1	0	459.080	4.342	50	30		JIEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000104082810	569840544	/nfs/dbraw/zinc/84/05/44/569840544.db2.gz	SWIZCIPHBXHUKS-MRJHHRETSA-N	-1	0	475.413	4.138	50	30		JIEARM
CC(C)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)[O-]	ZINC000252602109	570085107	/nfs/dbraw/zinc/08/51/07/570085107.db2.gz	FFOFTYSLCWUXBX-AAYZWAITSA-N	-1	0	487.637	4.436	50	30		JIEARM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=Cc3cc(Br)ccc3O)cc2)n1	ZINC000252619881	570087004	/nfs/dbraw/zinc/08/70/04/570087004.db2.gz	LTOCDNSKAMOTPF-UHFFFAOYSA-N	-1	0	461.341	4.113	50	30		JIEARM
COc1ccc(N=C2S/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1	ZINC000252620536	570087161	/nfs/dbraw/zinc/08/71/61/570087161.db2.gz	MGARDUTWICHTPU-SKHKCXQESA-N	-1	0	462.911	4.054	50	30		JIEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCCC3=CCCCC3)C1=O)O2	ZINC000253405979	570097076	/nfs/dbraw/zinc/09/70/76/570097076.db2.gz	IPMWFGXPHWGIPW-YASZXKAXSA-N	-1	0	451.519	4.049	50	30		JIEARM
CCCCCCCC(=O)N1c2ccccc2NC(=O)[C@H]1CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002307639	194159569	/nfs/dbraw/zinc/15/95/69/194159569.db2.gz	UQIWPQBPZJNIPN-OAQYLSRUSA-N	-1	0	451.523	4.428	50	30		JIEARM
CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[n-]3)sc2c1	ZINC000012730895	195098792	/nfs/dbraw/zinc/09/87/92/195098792.db2.gz	MGIHBMLNJBQIJZ-UHFFFAOYSA-N	-1	0	463.544	4.048	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2F)s1	ZINC000102369117	130123679	/nfs/dbraw/zinc/12/36/79/130123679.db2.gz	MNPYSKPMGGUSSF-WOOAAIBNSA-N	-1	0	453.495	4.399	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C)o2)nc1C	ZINC000102526722	130179075	/nfs/dbraw/zinc/17/90/75/130179075.db2.gz	AZSHYXSFLBGCFO-HVESIFNPSA-N	-1	0	452.488	4.156	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000102536390	130191531	/nfs/dbraw/zinc/19/15/31/130191531.db2.gz	JVPOUZJSWWDSHZ-JBCNATCCSA-N	-1	0	457.910	4.415	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC	ZINC000102540041	130194817	/nfs/dbraw/zinc/19/48/17/130194817.db2.gz	PTRDVZBNFRXXIF-HOGKFDNTSA-N	-1	0	487.936	4.424	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(Cl)c2)s1	ZINC000102675032	130235992	/nfs/dbraw/zinc/23/59/92/130235992.db2.gz	YIXHFXPXJFOVRU-ZVRPETLXSA-N	-1	0	467.934	4.450	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000102715311	130261585	/nfs/dbraw/zinc/26/15/85/130261585.db2.gz	PRNZFAFXNSEYGN-HVESIFNPSA-N	-1	0	452.463	4.004	50	30		JIEARM
COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccc(Cl)cc1	ZINC000102749524	130289668	/nfs/dbraw/zinc/28/96/68/130289668.db2.gz	VBGQWNYTAPQJEH-HVESIFNPSA-N	-1	0	459.886	4.274	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccs2)nc1C	ZINC000102865924	130339029	/nfs/dbraw/zinc/33/90/29/130339029.db2.gz	WJLXJOSVLBKNBH-IBOXJLQUSA-N	-1	0	454.529	4.316	50	30		JIEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C	ZINC000102879491	130354141	/nfs/dbraw/zinc/35/41/41/130354141.db2.gz	FTNNVKZJSHIYEN-SELCWUDQSA-N	-1	0	453.451	4.434	50	30		JIEARM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	ZINC000009310898	519001865	/nfs/dbraw/zinc/00/18/65/519001865.db2.gz	ZKUMOOJUTGLERU-LICLKQGHSA-N	-1	0	485.334	4.306	50	30		JIEARM
CC(=O)OC(=C([O-])NC(=Nc1nc(C)cc(C)n1)NCCc1c[nH]c2ccccc12)c1ccccc1	ZINC000009971339	519756818	/nfs/dbraw/zinc/75/68/18/519756818.db2.gz	NXUFLJRGOXPOER-XMMPIXPASA-N	-1	0	484.560	4.006	50	30		JIEARM
CCOC(=O)c1sc(N=NCc2cc(Br)c([O-])c(Br)c2)nc1C	ZINC000003961741	521610969	/nfs/dbraw/zinc/61/09/69/521610969.db2.gz	OBIZIVMPEIPGAU-UBKPWBPPSA-N	-1	0	463.151	4.305	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1	ZINC000009124661	522172400	/nfs/dbraw/zinc/17/24/00/522172400.db2.gz	RBAKUQOKKHKIOS-XCLFUZPHSA-N	-1	0	476.510	4.036	50	30		JIEARM
CC[C@@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[n-]1)C(=O)Nc1cccc(C(C)=O)c1	ZINC000006016526	523084501	/nfs/dbraw/zinc/08/45/01/523084501.db2.gz	UNAFKZLBLWRTQK-HXUWFJFHSA-N	-1	0	462.531	4.029	50	30		JIEARM
COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1	ZINC000009980988	523927191	/nfs/dbraw/zinc/92/71/91/523927191.db2.gz	JRQQPBPIPRPAFU-FQEVSTJZSA-N	-1	0	477.542	4.065	50	30		JIEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009379890	524386877	/nfs/dbraw/zinc/38/68/77/524386877.db2.gz	CGWVPWFRPPZZNC-OAQYLSRUSA-N	-1	0	475.413	4.295	50	30		JIEARM
C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)Nc4cccc(C(=O)[O-])c4)c3)sc2C1	ZINC000004529194	524721244	/nfs/dbraw/zinc/72/12/44/524721244.db2.gz	HETVTOOYSHCQGK-CQSZACIVSA-N	-1	0	495.582	4.496	50	30		JIEARM
Cc1ccc(S(=O)(=O)N2CCC(C(=O)[N-]S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)c1	ZINC000040129659	525517829	/nfs/dbraw/zinc/51/78/29/525517829.db2.gz	DJTGPCCSSNGVAG-UHFFFAOYSA-N	-1	0	486.615	4.203	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(F)cc2)s1	ZINC000009363591	526353523	/nfs/dbraw/zinc/35/35/23/526353523.db2.gz	FVRXOJMNQHVZHZ-JEOXALJRSA-N	-1	0	451.479	4.092	50	30		JIEARM
O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)NC1=O	ZINC000009762833	527637846	/nfs/dbraw/zinc/63/78/46/527637846.db2.gz	OHCLOWLZRGLSDE-HGFPGGDJSA-N	-1	0	496.770	4.078	50	30		JIEARM
COc1cc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O	ZINC000102491085	536884614	/nfs/dbraw/zinc/88/46/14/536884614.db2.gz	PUSJGWSAQVCFKS-WOOAAIBNSA-N	-1	0	454.479	4.240	50	30		JIEARM
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl	ZINC000002818594	554363592	/nfs/dbraw/zinc/36/35/92/554363592.db2.gz	APTWQXQVLVMRPE-VGOFMYFVSA-N	-1	0	460.229	4.420	50	30		JIEARM
CN(C)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000006393793	554533193	/nfs/dbraw/zinc/53/31/93/554533193.db2.gz	IXWNRIHLPTUFGU-GCTXXEFPSA-N	-1	0	462.546	4.376	50	30		JIEARM
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC	ZINC000006459012	554542187	/nfs/dbraw/zinc/54/21/87/554542187.db2.gz	BTNZWTJRMDAFSI-JOCHJYFZSA-N	-1	0	471.481	4.066	50	30		JIEARM
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Br)c1OC	ZINC000008399584	554574717	/nfs/dbraw/zinc/57/47/17/554574717.db2.gz	PMVZWCIUXXXCMA-OZQNAZOOSA-N	-1	0	477.336	4.398	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	ZINC000008738581	554640029	/nfs/dbraw/zinc/64/00/29/554640029.db2.gz	DHTJWDUIKWAZQN-NRFANRHFSA-N	-1	0	463.446	4.461	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000008740911	554643241	/nfs/dbraw/zinc/64/32/41/554643241.db2.gz	YFEICTYFBRPVTQ-FQEVSTJZSA-N	-1	0	482.876	4.215	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000008996895	554858204	/nfs/dbraw/zinc/85/82/04/554858204.db2.gz	GSUAPQICMOEPKC-IBGZPJMESA-N	-1	0	497.301	4.315	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2F)s1	ZINC000009510376	555299857	/nfs/dbraw/zinc/29/98/57/555299857.db2.gz	BUYBRCKGSKNPEL-WLRWDXFRSA-N	-1	0	451.479	4.092	50	30		JIEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000013548770	555490520	/nfs/dbraw/zinc/49/05/20/555490520.db2.gz	BFJIZRPHXBMIKB-NRFANRHFSA-N	-1	0	495.557	4.434	50	30		JIEARM
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000013563529	555498766	/nfs/dbraw/zinc/49/87/66/555498766.db2.gz	KUPOTAGFICRNSR-RFMKRLFESA-N	-1	0	470.437	4.476	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1Cl	ZINC000013571326	555509687	/nfs/dbraw/zinc/50/96/87/555509687.db2.gz	MAHBKDFSTMGUEF-HXUWFJFHSA-N	-1	0	484.892	4.445	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccs2)nc1C	ZINC000017180526	556234630	/nfs/dbraw/zinc/23/46/30/556234630.db2.gz	NGKBAGRGSKVRHF-MRXNPFEDSA-N	-1	0	454.529	4.473	50	30		JIEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000018178486	556298798	/nfs/dbraw/zinc/29/87/98/556298798.db2.gz	TUYNTUDTTUOBSW-QHCPKHFHSA-N	-1	0	494.500	4.190	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Br)cc1	ZINC000101062632	569780765	/nfs/dbraw/zinc/78/07/65/569780765.db2.gz	CRJIIJQKVTWQSJ-IBOXJLQUSA-N	-1	0	486.303	4.440	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000101072895	569781393	/nfs/dbraw/zinc/78/13/93/569781393.db2.gz	GSDAFPYGKNTDNK-GHNGSUTGSA-N	-1	0	499.342	4.303	50	30		JIEARM
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(Br)cc2)cc1	ZINC000102861413	569825020	/nfs/dbraw/zinc/82/50/20/569825020.db2.gz	ANYVERMSGKFWJL-LFVOPCPISA-N	-1	0	458.308	4.044	50	30		JIEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000102932252	569828779	/nfs/dbraw/zinc/82/87/79/569828779.db2.gz	ASKIURIYJFGWAD-WOOAAIBNSA-N	-1	0	477.454	4.432	50	30		JIEARM
CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OCC(=O)[O-])c(OCC)c2)C1=O	ZINC000103771400	569838097	/nfs/dbraw/zinc/83/80/97/569838097.db2.gz	MYWMFDPIJHIZIY-DEDYPNTBSA-N	-1	0	499.541	4.101	50	30		JIEARM
O=c1c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000252461162	570081345	/nfs/dbraw/zinc/08/13/45/570081345.db2.gz	LASUFFTVAQEEBY-UHFFFAOYSA-N	-1	0	464.825	4.375	50	30		JIEARM
CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)SC1=Nc1ccc(OC)cc1	ZINC000252589695	570083918	/nfs/dbraw/zinc/08/39/18/570083918.db2.gz	AMWXICMXFLAJKH-YMAFSPHPSA-N	-1	0	476.938	4.445	50	30		JIEARM
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(C(=O)[O-])cc3)CC(=O)O4)C2=O)cc1O	ZINC000253402602	570096702	/nfs/dbraw/zinc/09/67/02/570096702.db2.gz	GMUSIPHNQBAMAL-BYINCCNUSA-N	-1	0	458.422	4.156	50	30		JIEARM
COc1ccc(-c2coc3c(c([O-])cc4c3[C@H](c3ccc(C#N)cc3)CC(=O)O4)c2=O)cc1OC	ZINC000263585959	570171477	/nfs/dbraw/zinc/17/14/77/570171477.db2.gz	OGSUOLNTIKWZON-KRWDZBQOSA-N	-1	0	469.449	4.495	50	30		JIEARM
CN(C)c1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Br	ZINC000004083020	194376046	/nfs/dbraw/zinc/37/60/46/194376046.db2.gz	KZRMEPNZNLCERV-LVVZJAEZSA-N	-1	0	460.353	4.447	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C)o2)nc1C	ZINC000102524870	130177533	/nfs/dbraw/zinc/17/75/33/130177533.db2.gz	UQQDKOMXGSHPIQ-HVESIFNPSA-N	-1	0	452.488	4.074	50	30		JIEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102704372	130249852	/nfs/dbraw/zinc/24/98/52/130249852.db2.gz	WSZKKMYQDRATSY-ZHHPLPSFSA-N	-1	0	478.501	4.414	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000102710926	130257283	/nfs/dbraw/zinc/25/72/83/130257283.db2.gz	JXPVDKHXFMMOJS-SELCWUDQSA-N	-1	0	482.489	4.012	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2cccs2)nc1C	ZINC000102721416	130267009	/nfs/dbraw/zinc/26/70/09/130267009.db2.gz	QWBZQQCTIUHMMI-HVESIFNPSA-N	-1	0	484.555	4.325	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000102729761	130273758	/nfs/dbraw/zinc/27/37/58/130273758.db2.gz	KXRBMVLMFHOXIM-WOOAAIBNSA-N	-1	0	478.526	4.181	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2F)nc1C	ZINC000102805601	130313036	/nfs/dbraw/zinc/31/30/36/130313036.db2.gz	QHTOVTQBBITGJN-IBOXJLQUSA-N	-1	0	472.519	4.455	50	30		JIEARM
C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)C1=O	ZINC000012342652	518264266	/nfs/dbraw/zinc/26/42/66/518264266.db2.gz	VMPHHBPJTVNIHI-WOJGMQOQSA-N	-1	0	472.316	4.396	50	30		JIEARM
C#CCOc1ccc2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2ccc(C(=O)OC)cc2)C1=O	ZINC000002968733	518331584	/nfs/dbraw/zinc/33/15/84/518331584.db2.gz	SRYMWGSAVTUTLT-RCCKNPSSSA-N	-1	0	454.438	4.145	50	30		JIEARM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC	ZINC000012363100	519013187	/nfs/dbraw/zinc/01/31/87/519013187.db2.gz	RXAGSQRQGUYOFT-ATVHPVEESA-N	-1	0	487.375	4.244	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccnc2)cc1	ZINC000009280842	520331387	/nfs/dbraw/zinc/33/13/87/520331387.db2.gz	DJGCAFICRCBBJK-LJQANCHMSA-N	-1	0	493.541	4.205	50	30		JIEARM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(CC)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000016447561	520776186	/nfs/dbraw/zinc/77/61/86/520776186.db2.gz	AANALTRGOOHFCW-WMZOPIPTSA-N	-1	0	450.491	4.266	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009310185	520883196	/nfs/dbraw/zinc/88/31/96/520883196.db2.gz	UIOHPSLFXVRGRK-GOSISDBHSA-N	-1	0	451.460	4.233	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000009241074	521611413	/nfs/dbraw/zinc/61/14/13/521611413.db2.gz	NVQQOIVJJVNYKT-SFHVURJKSA-N	-1	0	493.497	4.319	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C)o2)nc1C	ZINC000006144032	521612042	/nfs/dbraw/zinc/61/20/42/521612042.db2.gz	XBXOQQAVCTYUBR-HNNXBMFYSA-N	-1	0	458.517	4.374	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)nc1C	ZINC000006144025	521612258	/nfs/dbraw/zinc/61/22/58/521612258.db2.gz	SYBZSGAPGDFGEY-MRXNPFEDSA-N	-1	0	454.529	4.473	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000009370770	522419909	/nfs/dbraw/zinc/41/99/09/522419909.db2.gz	FMPMAKJVLSQQKS-SFHVURJKSA-N	-1	0	466.490	4.469	50	30		JIEARM
CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3OC)cc2)s1	ZINC000001439262	522777565	/nfs/dbraw/zinc/77/75/65/522777565.db2.gz	PEJUKFKLJYFRDN-RGVLZGJSSA-N	-1	0	481.397	4.423	50	30		JIEARM
O=[N+]([O-])c1cc(I)c([O-])c(/C=N/c2ccc(I)cc2)c1	ZINC000014923426	527338643	/nfs/dbraw/zinc/33/86/43/527338643.db2.gz	WWQZRUUWPQMVJB-FRKPEAEDSA-N	-1	0	494.026	4.260	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)cc1	ZINC000102713221	536855072	/nfs/dbraw/zinc/85/50/72/536855072.db2.gz	WUIXLKFYTOEDLO-NPJIAGGLSA-N	-1	0	473.525	4.348	50	30		JIEARM
O=C([O-])COc1ccc(Br)cc1/C=C1\S/C(=N\c2ccc(Cl)cc2)NC1=O	ZINC000002086588	554032260	/nfs/dbraw/zinc/03/22/60/554032260.db2.gz	PVKHQNBVLSPFMW-NVNXTCNLSA-N	-1	0	467.728	4.458	50	30		JIEARM
COc1ccc(Cn2c([N-]S(=O)(=O)c3ccccc3)c(C#N)c3nc4ccccc4nc32)cc1	ZINC000002313264	554144383	/nfs/dbraw/zinc/14/43/83/554144383.db2.gz	RQJGZLBGLIHSLH-UHFFFAOYSA-N	-1	0	469.526	4.314	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000006143927	554509615	/nfs/dbraw/zinc/50/96/15/554509615.db2.gz	IGSBBOYPTIMRJA-INIZCTEOSA-N	-1	0	456.867	4.191	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000008739174	554640924	/nfs/dbraw/zinc/64/09/24/554640924.db2.gz	NWGFJAVUDWKHTO-MRXNPFEDSA-N	-1	0	456.451	4.143	50	30		JIEARM
CCOc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	ZINC000008779287	554676237	/nfs/dbraw/zinc/67/62/37/554676237.db2.gz	ZHIGLUXAWSGQPE-QGZVFWFLSA-N	-1	0	484.555	4.481	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000008854952	554750499	/nfs/dbraw/zinc/75/04/99/554750499.db2.gz	PCGUOESCPVLRLK-OAQYLSRUSA-N	-1	0	452.463	4.127	50	30		JIEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000008892359	554780682	/nfs/dbraw/zinc/78/06/82/554780682.db2.gz	FUVBKXPUBXEAIP-NRFANRHFSA-N	-1	0	452.463	4.127	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000008914980	554808195	/nfs/dbraw/zinc/80/81/95/554808195.db2.gz	FIGLIZWKDGRPHW-HNNXBMFYSA-N	-1	0	458.492	4.222	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C)o2)nc1C	ZINC000008980884	554846728	/nfs/dbraw/zinc/84/67/28/554846728.db2.gz	KQXLJAWUHRHAMQ-KRWDZBQOSA-N	-1	0	452.488	4.313	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000008988147	554850596	/nfs/dbraw/zinc/85/05/96/554850596.db2.gz	SCUBYJMOQGSQEN-KRWDZBQOSA-N	-1	0	468.487	4.013	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)nc1C	ZINC000008996399	554856977	/nfs/dbraw/zinc/85/69/77/554856977.db2.gz	INCDUCCQRKXEEX-KRWDZBQOSA-N	-1	0	452.488	4.231	50	30		JIEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(ON=C(N)c1ccccc1)(C(F)(F)F)C(F)(F)F	ZINC000020032548	555607719	/nfs/dbraw/zinc/60/77/19/555607719.db2.gz	IROBTXJDMWJKSN-UHFFFAOYSA-N	-1	0	458.362	4.131	50	30		JIEARM
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC(=O)OC	ZINC000014010739	555670228	/nfs/dbraw/zinc/67/02/28/555670228.db2.gz	UCSHVMZYZPCPNW-FYJGNVAPSA-N	-1	0	492.528	4.489	50	30		JIEARM
Cc1cc(-c2csc(NC(=O)CSc3[n-]c(=O)cc(C)c3C#N)n2)c(C)n1Cc1ccco1	ZINC000014231275	555737236	/nfs/dbraw/zinc/73/72/36/555737236.db2.gz	PPXATBQPNBFSLH-UHFFFAOYSA-N	-1	0	479.587	4.469	50	30		JIEARM
C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1OCC	ZINC000012868256	556120631	/nfs/dbraw/zinc/12/06/31/556120631.db2.gz	XCFUENIDBZFMGJ-LFIBNONCSA-N	-1	0	477.355	4.207	50	30		JIEARM
COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)c1	ZINC000032682231	556470145	/nfs/dbraw/zinc/47/01/45/556470145.db2.gz	DJBVLTVGTOIFEH-GOSISDBHSA-N	-1	0	460.515	4.171	50	30		JIEARM
C[C@@H]1CN(S(=O)(=O)c2ccc(C([O-])=C(C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@@H](C)O1	ZINC000032682275	556470472	/nfs/dbraw/zinc/47/04/72/556470472.db2.gz	FBAYATNHQDKOIW-ZOCZFRKYSA-N	-1	0	499.589	4.237	50	30		JIEARM
[O-]c1c(I)cc(I)cc1/C=N/CCNc1ccccc1	ZINC000008715255	569596218	/nfs/dbraw/zinc/59/62/18/569596218.db2.gz	DBDKBWXBOJKAGR-VCHYOVAHSA-N	-1	0	492.098	4.132	50	30		JIEARM
O=[N+]([O-])c1cc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c([O-])c([N+](=O)[O-])c1	ZINC000008733430	569601623	/nfs/dbraw/zinc/60/16/23/569601623.db2.gz	HVWCYTWLAXRCJR-YDZHTSKRSA-N	-1	0	487.436	4.327	50	30		JIEARM
CC[C@H]1Oc2ccc([N-]S(=O)(=O)c3ccccc3C#N)cc2CN(Cc2cc(F)cc(F)c2)C1=O	ZINC000035910015	569725245	/nfs/dbraw/zinc/72/52/45/569725245.db2.gz	YHAFCJZSSDQKBB-JOCHJYFZSA-N	-1	0	497.523	4.337	50	30		JIEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C)c([N+](=O)[O-])c4)c3=O)n2)cc1	ZINC000100341518	569757787	/nfs/dbraw/zinc/75/77/87/569757787.db2.gz	WKQJDIUAGAXOAR-LYBHJNIJSA-N	-1	0	450.480	4.226	50	30		JIEARM
CN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1	ZINC000101062614	569780781	/nfs/dbraw/zinc/78/07/81/569780781.db2.gz	YLAVTRHDNKVZDL-DPEHCCBOSA-N	-1	0	451.114	4.263	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Br)cc1	ZINC000101062634	569780791	/nfs/dbraw/zinc/78/07/91/569780791.db2.gz	CRJIIJQKVTWQSJ-UYTDBDHRSA-N	-1	0	486.303	4.440	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccco2)cc1	ZINC000101288356	569789886	/nfs/dbraw/zinc/78/98/86/569789886.db2.gz	HLHQSQKMAOTZRQ-LFVOPCPISA-N	-1	0	494.525	4.412	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000102930533	569828080	/nfs/dbraw/zinc/82/80/80/569828080.db2.gz	NXIPJRQQEIAJIA-YDJIHCHBSA-N	-1	0	465.849	4.278	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3)[C@H]2c2ccco2)nc1C	ZINC000102931214	569828285	/nfs/dbraw/zinc/82/82/85/569828285.db2.gz	LYOSLIDNQYXIQK-SELCWUDQSA-N	-1	0	482.514	4.246	50	30		JIEARM
N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2cccc(C(F)(F)F)c2)c1=O	ZINC000003283618	194263205	/nfs/dbraw/zinc/26/32/05/194263205.db2.gz	WOSOLWLCUSJOGE-UHFFFAOYSA-N	-1	0	463.209	4.427	50	30		JIEARM
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000096279685	130024160	/nfs/dbraw/zinc/02/41/60/130024160.db2.gz	PKCUYSMZECYVQR-LRTDBIEQSA-N	-1	0	484.530	4.295	50	30		JIEARM
CCOc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)cc1	ZINC000102206492	130114968	/nfs/dbraw/zinc/11/49/68/130114968.db2.gz	UOTMKOJWHKRQBN-QYQHSDTDSA-N	-1	0	476.510	4.154	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	ZINC000102368999	130123185	/nfs/dbraw/zinc/12/31/85/130123185.db2.gz	HLMJYCKFFOTLMY-MRJHHRETSA-N	-1	0	463.446	4.305	50	30		JIEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102506402	130160884	/nfs/dbraw/zinc/16/08/84/130160884.db2.gz	GGNPKZIYICYITR-WOOAAIBNSA-N	-1	0	478.457	4.441	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccnc2)nc1C	ZINC000102609509	130222804	/nfs/dbraw/zinc/22/28/04/130222804.db2.gz	SYSCGTICYKCBPW-WOOAAIBNSA-N	-1	0	493.541	4.047	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102694921	130241650	/nfs/dbraw/zinc/24/16/50/130241650.db2.gz	AAPNYPQVZJCMHT-MOBKVPTQSA-N	-1	0	494.500	4.034	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000102716772	130262888	/nfs/dbraw/zinc/26/28/88/130262888.db2.gz	AVXOUEBPSVEIFD-GHNGSUTGSA-N	-1	0	466.490	4.312	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000102803679	130311228	/nfs/dbraw/zinc/31/12/28/130311228.db2.gz	FLZRUKMCGRNMMQ-GROYHEBESA-N	-1	0	470.478	4.295	50	30		JIEARM
C=CCc1cc(/C=C2\NC(=O)[N-]C2=O)cc(OCC)c1OCc1ccc(Br)cc1	ZINC000002988774	519126490	/nfs/dbraw/zinc/12/64/90/519126490.db2.gz	KLYBZQQXLLVXGK-WQRHYEAKSA-N	-1	0	457.324	4.336	50	30		JIEARM
CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1	ZINC000009109360	520466858	/nfs/dbraw/zinc/46/68/58/520466858.db2.gz	YWBDTIKTJHASFI-OAQYLSRUSA-N	-1	0	493.541	4.189	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000009177943	521611278	/nfs/dbraw/zinc/61/12/78/521611278.db2.gz	YQDHAWQKCYRTHX-KRWDZBQOSA-N	-1	0	497.485	4.221	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C	ZINC000006089516	521611938	/nfs/dbraw/zinc/61/19/38/521611938.db2.gz	XALHTWOOJIPFFB-LJQANCHMSA-N	-1	0	493.541	4.123	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C	ZINC000009046518	521612111	/nfs/dbraw/zinc/61/21/11/521612111.db2.gz	HMPCCSGNXPIVOO-IBGZPJMESA-N	-1	0	493.541	4.123	50	30		JIEARM
CCOC(=O)c1sc(S(=O)(=O)[N-]C(=O)CCc2ccc(CC)cc2)c(C(=O)OCC)c1C	ZINC000040129767	521615419	/nfs/dbraw/zinc/61/54/19/521615419.db2.gz	YSHAEPBVNOMSHK-UHFFFAOYSA-N	-1	0	481.592	4.250	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C)o2)nc1C	ZINC000009042846	522418825	/nfs/dbraw/zinc/41/88/25/522418825.db2.gz	MUSPMKMWEFKJFE-QGZVFWFLSA-N	-1	0	452.488	4.231	50	30		JIEARM
COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	ZINC000009123933	522918368	/nfs/dbraw/zinc/91/83/68/522918368.db2.gz	OGCQUJBCAXDGBU-GOSISDBHSA-N	-1	0	485.290	4.243	50	30		JIEARM
CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(OCC(=O)[O-])c(OC)c3)S2)cc1	ZINC000009311317	523875875	/nfs/dbraw/zinc/87/58/75/523875875.db2.gz	ILBKHLJIVOZMET-LICLKQGHSA-N	-1	0	491.363	4.375	50	30		JIEARM
Cc1cccc2c1nc1nc([N-]N=Cc3cc(Br)cc(Br)c3[O-])[nH+][nH]c2-1	ZINC000008397172	524969953	/nfs/dbraw/zinc/96/99/53/524969953.db2.gz	NGLCXXSVNNILTC-SCDVKCJHSA-N	-1	0	476.132	4.491	50	30		JIEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccc(O)cc2)no1	ZINC000009461033	525046032	/nfs/dbraw/zinc/04/60/32/525046032.db2.gz	BZCSECPMVBCABW-SFHVURJKSA-N	-1	0	455.264	4.234	50	30		JIEARM
Cc1ccc(S(=O)([O-])=NC(=O)N2CCCN(Cc3ccc(Cl)cc3Cl)CC2)cc1	ZINC000020405965	525483941	/nfs/dbraw/zinc/48/39/41/525483941.db2.gz	VQODPJUBUQFZID-UHFFFAOYSA-N	-1	0	456.395	4.112	50	30		JIEARM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)Nc1sc2c(c1C#N)CCC2	ZINC000005941947	526088338	/nfs/dbraw/zinc/08/83/38/526088338.db2.gz	NXRFUMQJFJBCLX-UHFFFAOYSA-N	-1	0	482.543	4.378	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000009223169	526272098	/nfs/dbraw/zinc/27/20/98/526272098.db2.gz	LQWWIJOJLPEZFS-GOSISDBHSA-N	-1	0	499.342	4.460	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000016806162	526353939	/nfs/dbraw/zinc/35/39/39/526353939.db2.gz	XXHSIZSTHSCMNS-SFHVURJKSA-N	-1	0	462.443	4.284	50	30		JIEARM
O=C([O-])c1ccc(CSc2nc3n(n2)[C@H](c2ccccc2F)C2C(=O)CCCC2=N3)cc1	ZINC000009856577	526368473	/nfs/dbraw/zinc/36/84/73/526368473.db2.gz	IHQILGVLZHKIIZ-HXUWFJFHSA-N	-1	0	450.495	4.430	50	30		JIEARM
O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1	ZINC000004396876	527584605	/nfs/dbraw/zinc/58/46/05/527584605.db2.gz	YOBAHZNLZRQLDC-SFHVURJKSA-N	-1	0	462.271	4.031	50	30		JIEARM
O=C([O-])C[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)NC1=O	ZINC000002910500	527631669	/nfs/dbraw/zinc/63/16/69/527631669.db2.gz	SMGVDKWLPWPDJJ-QPCOYWRUSA-N	-1	0	496.770	4.078	50	30		JIEARM
CCN(CC)S(=O)(=O)c1ccc([C@@H](/C=N/[O-])c2ncc(C(F)(F)F)cc2Cl)s1	ZINC000001397519	553966335	/nfs/dbraw/zinc/96/63/35/553966335.db2.gz	JCVSMRWDQWTWIY-LCRYFQBLSA-N	-1	0	455.911	4.438	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000006143926	554509514	/nfs/dbraw/zinc/50/95/14/554509514.db2.gz	IGSBBOYPTIMRJA-MRXNPFEDSA-N	-1	0	456.867	4.191	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccccc2F)nc1C	ZINC000008738556	554640040	/nfs/dbraw/zinc/64/00/40/554640040.db2.gz	HCZSUVZZLOISDH-QGZVFWFLSA-N	-1	0	470.478	4.452	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000008740691	554642889	/nfs/dbraw/zinc/64/28/89/554642889.db2.gz	AKRFCJDEDQZKKW-GOSISDBHSA-N	-1	0	482.489	4.169	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccc(F)c2)nc1C	ZINC000009007912	554861507	/nfs/dbraw/zinc/86/15/07/554861507.db2.gz	GLUPNUZBDUBGSS-IBGZPJMESA-N	-1	0	496.516	4.477	50	30		JIEARM
C/N=C1/S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)N1C	ZINC000009553417	555349770	/nfs/dbraw/zinc/34/97/70/555349770.db2.gz	QUUFTHXSMCWHPJ-LVVZJAEZSA-N	-1	0	461.337	4.258	50	30		JIEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000013570441	555508802	/nfs/dbraw/zinc/50/88/02/555508802.db2.gz	DKYCJTOTHOWYIB-OAQYLSRUSA-N	-1	0	452.438	4.312	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000013570527	555508906	/nfs/dbraw/zinc/50/89/06/555508906.db2.gz	BAUBRLUZSULGLV-SFHVURJKSA-N	-1	0	482.489	4.169	50	30		JIEARM
CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3ccccc3C#N)c2=O)n1	ZINC000013601525	555530090	/nfs/dbraw/zinc/53/00/90/555530090.db2.gz	SGRAPWNTYHARRE-OOAXWGSJSA-N	-1	0	473.518	4.439	50	30		JIEARM
COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1	ZINC000013728032	555601831	/nfs/dbraw/zinc/60/18/31/555601831.db2.gz	GAHAITJEFJNRSV-QGZVFWFLSA-N	-1	0	459.886	4.431	50	30		JIEARM
COc1cc(/C=C2\S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)ccc1OCC(=O)[O-]	ZINC000013880969	555639391	/nfs/dbraw/zinc/63/93/91/555639391.db2.gz	HIOJINBSBVYPLN-APSNUPSMSA-N	-1	0	453.303	4.357	50	30		JIEARM
C=CCN1C(=O)C(=Cc2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)NC1=S	ZINC000013940839	555652131	/nfs/dbraw/zinc/65/21/31/555652131.db2.gz	WBYGBIPWCOZRNB-CXUHLZMHSA-N	-1	0	486.933	4.279	50	30		JIEARM
C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1OC	ZINC000014010694	555669958	/nfs/dbraw/zinc/66/99/58/555669958.db2.gz	QNHROZMDABMMKY-NVNXTCNLSA-N	-1	0	491.725	4.342	50	30		JIEARM
O=C(Nc1c(N=Nc2ccc(Cl)cc2Cl)c(=O)[n-]n1C(=O)c1ccccc1)c1ccccc1	ZINC000016949174	556183572	/nfs/dbraw/zinc/18/35/72/556183572.db2.gz	BZVZMWYOKXCAMG-QGZNJFRCSA-N	-1	0	480.311	4.187	50	30		JIEARM
Cc1nc(-c2cc(S(=O)(=O)[N-]c3cccc(C#N)c3)c(C)n2C)sc1C(=O)N1CCCCC1	ZINC000065035984	569652842	/nfs/dbraw/zinc/65/28/42/569652842.db2.gz	ZHZMOEOJLLDBTO-UHFFFAOYSA-N	-1	0	483.619	4.064	50	30		JIEARM
C=CCOc1ccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)[n-]2)cc1OC	ZINC000034766186	569658437	/nfs/dbraw/zinc/65/84/37/569658437.db2.gz	SSAWEOKQRQJNKG-UHFFFAOYSA-N	-1	0	488.588	4.232	50	30		JIEARM
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I	ZINC000100045297	569751894	/nfs/dbraw/zinc/75/18/94/569751894.db2.gz	CDMHOXRIGWSKAZ-UHFFFAOYSA-N	-1	0	487.962	4.207	50	30		JIEARM
COc1ccc(-c2cnc(-n3[n-]c(C)c([C@@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3=O)s2)cc1	ZINC000100553791	569764499	/nfs/dbraw/zinc/76/44/99/569764499.db2.gz	YKRYGMUMLGGXKD-RXVVDRJESA-N	-1	0	493.976	4.429	50	30		JIEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000101087244	569782007	/nfs/dbraw/zinc/78/20/07/569782007.db2.gz	ZKCTXQNKRTYVSQ-LFVOPCPISA-N	-1	0	480.274	4.379	50	30		JIEARM
N#CC(=C([O-])c1cn(-c2cccc(Br)c2)nn1)c1nc(-c2ccccn2)cs1	ZINC000048366840	569845988	/nfs/dbraw/zinc/84/59/88/569845988.db2.gz	RWVJBHINGVBHEW-CQSZACIVSA-N	-1	0	451.309	4.038	50	30		JIEARM
CC(=O)N1CCc2c(C#N)c(NC(=O)[C@H](C)Sc3ccccc3[N-]C(=S)NC3CC3)sc2C1	ZINC000215675362	569877309	/nfs/dbraw/zinc/87/73/09/569877309.db2.gz	RWYVCWXHICSNHA-ZDUSSCGKSA-N	-1	0	499.687	4.092	50	30		JIEARM
COc1ccc(N=C2S/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1	ZINC000252620535	570087185	/nfs/dbraw/zinc/08/71/85/570087185.db2.gz	MGARDUTWICHTPU-FIBLLSQRSA-N	-1	0	462.911	4.054	50	30		JIEARM
COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nnc(C)s4)[C@H]3c3cccc([N+](=O)[O-])c3)oc21	ZINC000006460042	194428031	/nfs/dbraw/zinc/42/80/31/194428031.db2.gz	KGSBBCLDECLNNG-SFHVURJKSA-N	-1	0	492.469	4.292	50	30		JIEARM
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000096279686	130024136	/nfs/dbraw/zinc/02/41/36/130024136.db2.gz	PKCUYSMZECYVQR-ASSNKEHSSA-N	-1	0	484.530	4.295	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccccc2F)nc1C	ZINC000102722899	130267869	/nfs/dbraw/zinc/26/78/69/130267869.db2.gz	PSDGCVDFHJKLAE-LFVOPCPISA-N	-1	0	496.516	4.402	50	30		JIEARM
COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102725283	130269950	/nfs/dbraw/zinc/26/99/50/130269950.db2.gz	CZBCEJQTAGBZMI-YDJIHCHBSA-N	-1	0	454.866	4.280	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(OC)c2)nc1C	ZINC000102803947	130311884	/nfs/dbraw/zinc/31/18/84/130311884.db2.gz	RDSHXHVJXLZBSD-GHNGSUTGSA-N	-1	0	482.489	4.012	50	30		JIEARM
CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3cccc(CO)c3)c2=O)n1	ZINC000008398436	519082461	/nfs/dbraw/zinc/08/24/61/519082461.db2.gz	SYIUHEYDIUAHBI-LHLOQNFPSA-N	-1	0	478.534	4.060	50	30		JIEARM
C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000009260054	519123848	/nfs/dbraw/zinc/12/38/48/519123848.db2.gz	YNJCMYJLOXXIMW-KGENOOAVSA-N	-1	0	462.502	4.170	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1	ZINC000009282133	520332171	/nfs/dbraw/zinc/33/21/71/520332171.db2.gz	DJGCAFICRCBBJK-IBGZPJMESA-N	-1	0	493.541	4.205	50	30		JIEARM
CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OCc1ccc(Cl)c(Cl)c1	ZINC000009762518	520640123	/nfs/dbraw/zinc/64/01/23/520640123.db2.gz	UUQGONYHIKSITM-ATXJHCGVSA-N	-1	0	496.372	4.367	50	30		JIEARM
CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccnc2)cc1	ZINC000009472224	520863232	/nfs/dbraw/zinc/86/32/32/520863232.db2.gz	GZGNLGQMYYHRTM-LJQANCHMSA-N	-1	0	450.520	4.203	50	30		JIEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009042031	520883737	/nfs/dbraw/zinc/88/37/37/520883737.db2.gz	BHGVLCAWPCAJHP-GOSISDBHSA-N	-1	0	451.460	4.233	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)nc1C	ZINC000009175706	521611967	/nfs/dbraw/zinc/61/19/67/521611967.db2.gz	PFOIKSZMTQXCAP-LJQANCHMSA-N	-1	0	494.525	4.125	50	30		JIEARM
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc(Cl)c1OCc1cccc2ccccc21	ZINC000016115409	521986176	/nfs/dbraw/zinc/98/61/76/521986176.db2.gz	FTEGMHPVWGZHRD-KSRKCLLLSA-N	-1	0	497.960	4.477	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C)o2)nc1C	ZINC000009042845	522421040	/nfs/dbraw/zinc/42/10/40/522421040.db2.gz	MUSPMKMWEFKJFE-KRWDZBQOSA-N	-1	0	452.488	4.231	50	30		JIEARM
COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1c(Cl)cccc1Cl)O2	ZINC000020518846	523717205	/nfs/dbraw/zinc/71/72/05/523717205.db2.gz	VDOSYNGBIHOJLS-NDENLUEZSA-N	-1	0	452.334	4.410	50	30		JIEARM
COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(Cl)c(Cl)c1)O2	ZINC000020533383	523720081	/nfs/dbraw/zinc/72/00/81/523720081.db2.gz	ZRFQFQYCYTXXOD-NDENLUEZSA-N	-1	0	452.334	4.410	50	30		JIEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000009461142	525220847	/nfs/dbraw/zinc/22/08/47/525220847.db2.gz	YTLCURQIZPRPKS-HXUWFJFHSA-N	-1	0	454.866	4.437	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000009242838	526272058	/nfs/dbraw/zinc/27/20/58/526272058.db2.gz	QXQLLXSHOACXKO-SFHVURJKSA-N	-1	0	499.342	4.460	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(F)cc2)s1	ZINC000009363594	526354646	/nfs/dbraw/zinc/35/46/46/526354646.db2.gz	FVRXOJMNQHVZHZ-WYRIXSBYSA-N	-1	0	451.479	4.092	50	30		JIEARM
Cc1csc(C(C#N)=C([O-])COC(=O)CSc2cc(C)c(Br)cc2C)n1	ZINC000009467036	526426629	/nfs/dbraw/zinc/42/66/29/526426629.db2.gz	YXAZBBNXBDITBQ-CYBMUJFWSA-N	-1	0	453.383	4.343	50	30		JIEARM
N#C/C(=N\[N-]c1cc(C(F)(F)F)ccc1OCC(F)(F)F)S(=O)(=O)c1ccccc1	ZINC000001043675	526428816	/nfs/dbraw/zinc/42/88/16/526428816.db2.gz	QSZOKZGIXLTEGX-CVKSISIWSA-N	-1	0	451.348	4.369	50	30		JIEARM
O=[N+]([O-])c1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3[O-])nc(Nc3ccccc3)[nH]2)cc1	ZINC000036047266	527369179	/nfs/dbraw/zinc/36/91/79/527369179.db2.gz	DGVHNBILEMBZOX-YDZHTSKRSA-N	-1	0	487.436	4.327	50	30		JIEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	ZINC000102730749	535416842	/nfs/dbraw/zinc/41/68/42/535416842.db2.gz	HYVNQYXLIMKKFH-LFVOPCPISA-N	-1	0	496.516	4.402	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(I)cc1	ZINC000102798492	536853744	/nfs/dbraw/zinc/85/37/44/536853744.db2.gz	DUZLDXPRUUOESQ-GROYHEBESA-N	-1	0	497.716	4.013	50	30		JIEARM
Cc1c(/N=C/c2cc(Cl)cc(I)c2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000000711860	553767044	/nfs/dbraw/zinc/76/70/44/553767044.db2.gz	DLDIUYKNPPCEQN-UFFVCSGVSA-N	-1	0	467.694	4.199	50	30		JIEARM
Cc1c(/N=C\c2cc(Br)cc(Br)c2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000000861798	553802415	/nfs/dbraw/zinc/80/24/15/553802415.db2.gz	ZZHMXGZTJFPJME-FBHDLOMBSA-N	-1	0	465.145	4.466	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccccc2F)nc1C	ZINC000001152936	553917380	/nfs/dbraw/zinc/91/73/80/553917380.db2.gz	SWMLKQUIDDCSBG-SFHVURJKSA-N	-1	0	466.490	4.469	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	ZINC000006143918	554509581	/nfs/dbraw/zinc/50/95/81/554509581.db2.gz	DWZPACBLCPFHCO-MRXNPFEDSA-N	-1	0	456.867	4.191	50	30		JIEARM
Cc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000006459773	554542192	/nfs/dbraw/zinc/54/21/92/554542192.db2.gz	FWPHTQHMJRSUGB-NRFANRHFSA-N	-1	0	452.463	4.127	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccccc2F)nc1C	ZINC000008738140	554639794	/nfs/dbraw/zinc/63/97/94/554639794.db2.gz	CLIQLJJWXDCMCP-GOSISDBHSA-N	-1	0	482.489	4.169	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000008779340	554676537	/nfs/dbraw/zinc/67/65/37/554676537.db2.gz	UDVMMVHZKNFSBU-KRWDZBQOSA-N	-1	0	497.485	4.221	50	30		JIEARM
Brc1ccc2nc3[n-]c(NN=Cc4cccc(I)c4)nnc-3c2c1	ZINC000013475901	555402788	/nfs/dbraw/zinc/40/27/88/555402788.db2.gz	SKWMOZOKHIIDRL-UFWORHAWSA-N	-1	0	493.106	4.319	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccs2)nc1C	ZINC000013569394	555508017	/nfs/dbraw/zinc/50/80/17/555508017.db2.gz	NRPRQZZTGNJXHF-HNNXBMFYSA-N	-1	0	458.492	4.222	50	30		JIEARM
Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c(C)c1	ZINC000010211761	555646228	/nfs/dbraw/zinc/64/62/28/555646228.db2.gz	SYXDIXJVWHYOEP-LJQANCHMSA-N	-1	0	491.569	4.468	50	30		JIEARM
[O-]c1c(Cl)cc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1	ZINC000015011391	555854352	/nfs/dbraw/zinc/85/43/52/555854352.db2.gz	RSQRGONELJROGG-YDZHTSKRSA-N	-1	0	450.374	4.311	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000016805757	556162107	/nfs/dbraw/zinc/16/21/07/556162107.db2.gz	AZLXFUUDDQDJLI-LJQANCHMSA-N	-1	0	451.479	4.333	50	30		JIEARM
C=CCn1c([S-])nc2cc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)ccc2c1=O	ZINC000024979803	556167931	/nfs/dbraw/zinc/16/79/31/556167931.db2.gz	CASMDYKKZWHUMV-UHFFFAOYSA-N	-1	0	459.556	4.500	50	30		JIEARM
CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)S/C1=N/c1ccc(OC)cc1	ZINC000097466904	569745256	/nfs/dbraw/zinc/74/52/56/569745256.db2.gz	AMWXICMXFLAJKH-UXVYDAHRSA-N	-1	0	476.938	4.445	50	30		JIEARM
O=S(=O)([O-])C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)F	ZINC000100034466	569751761	/nfs/dbraw/zinc/75/17/61/569751761.db2.gz	NAIPGGGRAGKHJB-PVQJCKRUSA-N	-1	0	482.117	4.069	50	30		JIEARM
O=C(Nc1ccc([N+](=O)[O-])cc1[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100812055	569770554	/nfs/dbraw/zinc/77/05/54/569770554.db2.gz	ZTKNBVSDBLGSFE-UHFFFAOYSA-N	-1	0	450.160	4.342	50	30		JIEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000102932247	569828810	/nfs/dbraw/zinc/82/88/10/569828810.db2.gz	ASKIURIYJFGWAD-LFVOPCPISA-N	-1	0	477.454	4.432	50	30		JIEARM
C=C(C)COc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c([O-])c4c(C)cc(=O)oc4c32)cc1OC	ZINC000218057189	569882535	/nfs/dbraw/zinc/88/25/35/569882535.db2.gz	GULCQDZUNARGNR-INIZCTEOSA-N	-1	0	464.470	4.414	50	30	biogenic	JIEARM
COc1cc(OC)c(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Br	ZINC000252606832	570085581	/nfs/dbraw/zinc/08/55/81/570085581.db2.gz	GVXOQTRNZPTULG-VGNVOPRMSA-N	-1	0	477.336	4.398	50	30		JIEARM
CCOC(=O)c1sc(N=NCc2cc(Br)c([O-])c(Br)c2)nc1C	ZINC000252622729	570087704	/nfs/dbraw/zinc/08/77/04/570087704.db2.gz	OBIZIVMPEIPGAU-UHFFFAOYSA-N	-1	0	463.151	4.305	50	30		JIEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CC(C)C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252678329	570094173	/nfs/dbraw/zinc/09/41/73/570094173.db2.gz	DXDKYFIPLDXNTI-IBAFLYMWSA-N	-1	0	498.664	4.302	50	30		JIEARM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252679213	570094176	/nfs/dbraw/zinc/09/41/76/570094176.db2.gz	JNVAHMSLSQXLSL-FFZDEPCBSA-N	-1	0	472.626	4.148	50	30		JIEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000252679476	570094342	/nfs/dbraw/zinc/09/43/42/570094342.db2.gz	NAEFEKWELWZJIA-UDCUSHSJSA-N	-1	0	485.621	4.286	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C)o2)nc1C	ZINC000102524877	130177524	/nfs/dbraw/zinc/17/75/24/130177524.db2.gz	UQQDKOMXGSHPIQ-GROYHEBESA-N	-1	0	452.488	4.074	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Cl)c2)s1	ZINC000102675030	130235867	/nfs/dbraw/zinc/23/58/67/130235867.db2.gz	YIXHFXPXJFOVRU-MPQPQKAGSA-N	-1	0	467.934	4.450	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000102695563	130241933	/nfs/dbraw/zinc/24/19/33/130241933.db2.gz	VXSIXKSSMFUALI-IBOXJLQUSA-N	-1	0	472.519	4.455	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000102705036	130250646	/nfs/dbraw/zinc/25/06/46/130250646.db2.gz	RWHMPDVXTQUGGY-SELCWUDQSA-N	-1	0	482.514	4.165	50	30		JIEARM
CCOc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	ZINC000102709130	130255403	/nfs/dbraw/zinc/25/54/03/130255403.db2.gz	ABLPNRCFXQYXRB-NHFXJNLRSA-N	-1	0	454.866	4.367	50	30		JIEARM
COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102720359	130266239	/nfs/dbraw/zinc/26/62/39/130266239.db2.gz	AOUVNNDIXYMHDK-NHFXJNLRSA-N	-1	0	499.317	4.389	50	30		JIEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000102728574	130272860	/nfs/dbraw/zinc/27/28/60/130272860.db2.gz	CXUYMSAWUBUBIR-JBCNATCCSA-N	-1	0	495.557	4.277	50	30		JIEARM
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000102884164	130365634	/nfs/dbraw/zinc/36/56/34/130365634.db2.gz	ACILNBSEBBBYTA-HOGKFDNTSA-N	-1	0	462.889	4.128	50	30		JIEARM
CC/N=C1/S/C(=C\c2cc(Br)c([O-])c(I)c2)C(=O)N1CC	ZINC000033286690	520205790	/nfs/dbraw/zinc/20/57/90/520205790.db2.gz	UHNOEAWYEDYUCB-MNKURGEESA-N	-1	0	481.153	4.071	50	30		JIEARM
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc(Cl)c1OCc1ccccc1C	ZINC000033498008	520638935	/nfs/dbraw/zinc/63/89/35/520638935.db2.gz	NKBPULJANJYCEO-DAFNMPDCSA-N	-1	0	475.954	4.022	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000009008620	521611246	/nfs/dbraw/zinc/61/12/46/521611246.db2.gz	KKEQEFGGFQPSBF-INIZCTEOSA-N	-1	0	499.526	4.381	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000004014365	522164197	/nfs/dbraw/zinc/16/41/97/522164197.db2.gz	GIAATGZXLXKWDD-JOCHJYFZSA-N	-1	0	476.485	4.340	50	30		JIEARM
COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000009425327	522166736	/nfs/dbraw/zinc/16/67/36/522166736.db2.gz	HZPJOMDXGVJKKX-RUZDIDTESA-N	-1	0	476.529	4.481	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccccc2F)nc1C	ZINC000009373711	522423334	/nfs/dbraw/zinc/42/33/34/522423334.db2.gz	RRFXQQCVCJSMTO-GOSISDBHSA-N	-1	0	482.489	4.169	50	30		JIEARM
COc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)c([N+](=O)[O-])c1	ZINC000012275686	524381160	/nfs/dbraw/zinc/38/11/60/524381160.db2.gz	IHQUJLQBFYLTOZ-CLCOLTQESA-N	-1	0	450.480	4.226	50	30		JIEARM
COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(C(=O)[O-])cc4)nn32)cc1	ZINC000009856548	525226392	/nfs/dbraw/zinc/22/63/92/525226392.db2.gz	XBYRQEUBTYYCIL-OAQYLSRUSA-N	-1	0	462.531	4.299	50	30		JIEARM
O=C([O-])c1ccc(COc2ccc(CN=Nc3ncccc3[N+](=O)[O-])cc2Br)cc1	ZINC000009763293	526369132	/nfs/dbraw/zinc/36/91/32/526369132.db2.gz	FOQGSKDHZKVDQQ-FOKLQQMPSA-N	-1	0	471.267	4.476	50	30		JIEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1	ZINC000102485942	536854316	/nfs/dbraw/zinc/85/43/16/536854316.db2.gz	BMVDIESKRYXDSY-IUKMQXEJSA-N	-1	0	473.525	4.348	50	30		JIEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(Br)c2)s1	ZINC000000637786	553721750	/nfs/dbraw/zinc/72/17/50/553721750.db2.gz	QGJGNKXIRVYVLL-INIZCTEOSA-N	-1	0	456.321	4.392	50	30		JIEARM
O=C([O-])c1ccc(N2C(=O)C[C@@H](SC(=NCc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1	ZINC000001064401	553903475	/nfs/dbraw/zinc/90/34/75/553903475.db2.gz	BGSCNQAYGUXAAX-OAQYLSRUSA-N	-1	0	477.517	4.367	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)nc1C	ZINC000001481162	553977379	/nfs/dbraw/zinc/97/73/79/553977379.db2.gz	UGEOEZSEMQCBMG-SFHVURJKSA-N	-1	0	466.490	4.469	50	30		JIEARM
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl	ZINC000002818797	554363916	/nfs/dbraw/zinc/36/39/16/554363916.db2.gz	SUKYZVOYCMSNOL-OQLLNIDSSA-N	-1	0	473.268	4.299	50	30		JIEARM
C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	ZINC000006444689	554538887	/nfs/dbraw/zinc/53/88/87/554538887.db2.gz	SMVGCUAJBQOBAQ-FQEVSTJZSA-N	-1	0	463.515	4.203	50	30		JIEARM
COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	ZINC000008739423	554641210	/nfs/dbraw/zinc/64/12/10/554641210.db2.gz	XJPFMTVPQVNMRR-HXUWFJFHSA-N	-1	0	484.892	4.445	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2cccs2)nc1C	ZINC000008779268	554676157	/nfs/dbraw/zinc/67/61/57/554676157.db2.gz	MEXCEFRKFOVFQW-INIZCTEOSA-N	-1	0	470.528	4.091	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2cccs2)nc1C	ZINC000008779267	554676189	/nfs/dbraw/zinc/67/61/89/554676189.db2.gz	MEXCEFRKFOVFQW-MRXNPFEDSA-N	-1	0	470.528	4.091	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)cc2)nc1C	ZINC000008818028	554701517	/nfs/dbraw/zinc/70/15/17/554701517.db2.gz	HIFWCFYUQJWNEC-SFHVURJKSA-N	-1	0	464.499	4.117	50	30		JIEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000008845228	554741697	/nfs/dbraw/zinc/74/16/97/554741697.db2.gz	VOTMWUKFSRZASU-SFHVURJKSA-N	-1	0	454.891	4.351	50	30		JIEARM
CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(OC)c(OCC(=O)[O-])cc3Br)S2)cc1	ZINC000008895083	554784709	/nfs/dbraw/zinc/78/47/09/554784709.db2.gz	SFSMJJOJIJWNHC-NVMNQCDNSA-N	-1	0	491.363	4.375	50	30		JIEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000008896060	554785620	/nfs/dbraw/zinc/78/56/20/554785620.db2.gz	MZIMHMJZZAGSLF-NRFANRHFSA-N	-1	0	463.446	4.463	50	30		JIEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000008915031	554808138	/nfs/dbraw/zinc/80/81/38/554808138.db2.gz	HLQSONQCXUCGCL-LJQANCHMSA-N	-1	0	469.837	4.336	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2cccs2)nc1C	ZINC000013569153	555507491	/nfs/dbraw/zinc/50/74/91/555507491.db2.gz	SVFAUXWLKUGPDR-QGZVFWFLSA-N	-1	0	484.555	4.481	50	30		JIEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000013570880	555509227	/nfs/dbraw/zinc/50/92/27/555509227.db2.gz	SWQNWJBNKDEYOB-KRWDZBQOSA-N	-1	0	470.453	4.299	50	30		JIEARM
COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1OC	ZINC000013689276	555582559	/nfs/dbraw/zinc/58/25/59/555582559.db2.gz	XDXIIWMKRDLKDT-INIZCTEOSA-N	-1	0	455.492	4.055	50	30		JIEARM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-]	ZINC000020154646	555674494	/nfs/dbraw/zinc/67/44/94/555674494.db2.gz	ASWADGFAXYRXSJ-DOMZBBRYSA-N	-1	0	456.882	4.357	50	30		JIEARM
O=S(=O)(N=C1CCCCCN1)c1ccc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1	ZINC000013040787	556244811	/nfs/dbraw/zinc/24/48/11/556244811.db2.gz	ITWNOMUQVZIRML-UHFFFAOYSA-N	-1	0	476.407	4.045	50	30		JIEARM
Cc1ccccc1NN=Cc1cc(I)cc(I)c1[O-]	ZINC000027473970	556279811	/nfs/dbraw/zinc/27/98/11/556279811.db2.gz	AECSSDBOYPUITL-CAOOACKPSA-N	-1	0	478.071	4.356	50	30		JIEARM
Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)[N-]S(=O)(=O)c1ccc(F)cc1F	ZINC000078564570	569706444	/nfs/dbraw/zinc/70/64/44/569706444.db2.gz	IDQDTQVEDUOMNX-UHFFFAOYSA-N	-1	0	470.295	4.223	50	30		JIEARM
CCOc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2CC)cc1	ZINC000097464906	569745088	/nfs/dbraw/zinc/74/50/88/569745088.db2.gz	BLIBGBYZIDSJAD-RLYGRLLTSA-N	-1	0	456.520	4.181	50	30		JIEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(O)c1	ZINC000100149664	569753963	/nfs/dbraw/zinc/75/39/63/569753963.db2.gz	MCMIKRBLHQVRRF-HAVVHWLPSA-N	-1	0	456.325	4.469	50	30		JIEARM
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Br)c1OC	ZINC000100215617	569755606	/nfs/dbraw/zinc/75/56/06/569755606.db2.gz	IRDPIQOWLHTMNE-VCFFLEAFSA-N	-1	0	477.336	4.398	50	30		JIEARM
Cc1[n-]n(-c2cccc(C(F)(F)F)c2)c(=O)c1N=Nc1ccc(OC(F)F)cc1[N+](=O)[O-]	ZINC000100475683	569761836	/nfs/dbraw/zinc/76/18/36/569761836.db2.gz	QCRYCVMSVMJPIB-MFKUBSTISA-N	-1	0	457.315	4.406	50	30		JIEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000101287502	569789565	/nfs/dbraw/zinc/78/95/65/569789565.db2.gz	REWXRPDEUQBPMU-WOOAAIBNSA-N	-1	0	463.471	4.242	50	30		JIEARM
COc1ccc(-n2cnnc2SCC(=O)[N-]S(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1	ZINC000040129764	569816999	/nfs/dbraw/zinc/81/69/99/569816999.db2.gz	NLSHHTAZNCUYAL-UHFFFAOYSA-N	-1	0	474.608	4.319	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2)nc1C	ZINC000102931093	569828244	/nfs/dbraw/zinc/82/82/44/569828244.db2.gz	KTROLRMJGKJHCL-GHNGSUTGSA-N	-1	0	466.490	4.394	50	30		JIEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C)cc2)nc1C	ZINC000103930221	569839446	/nfs/dbraw/zinc/83/94/46/569839446.db2.gz	DFIPFABVNHNODP-HVESIFNPSA-N	-1	0	452.488	4.156	50	30		JIEARM
Cc1cccc(NC(=O)c2cc([N+](=O)[O-])cc3c2-c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])/C3=N\[O-])c1	ZINC000198698720	569873840	/nfs/dbraw/zinc/87/38/40/569873840.db2.gz	CSMGFFCTFVABTM-ATJXCDBQSA-N	-1	0	463.362	4.179	50	30		JIEARM
COc1ccc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1I	ZINC000252601236	570085069	/nfs/dbraw/zinc/08/50/69/570085069.db2.gz	DYGWGVKHRMBAAW-HOEQWYPASA-N	-1	0	494.310	4.232	50	30		JIEARM