smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1C[C@@H]2[C@](C)(CCC(=O)[O-])[C@H](C(C)(C)O)CC[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@@]12C	ZINC000253371261	291478721	/nfs/dbraw/zinc/47/87/21/291478721.db2.gz	ARHZXCIVYQVVOK-JKYQQLPGSA-N	-1	0	478.582	2.689	40	30	biogenic,in-vitro	JFEBRM
C=C1C[C@@H]2[C@](C)(CCC(=O)[O-])[C@H](C(C)(C)O)CC[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]12C	ZINC000253371263	291478728	/nfs/dbraw/zinc/47/87/28/291478728.db2.gz	ARHZXCIVYQVVOK-YABUZARNSA-N	-1	0	478.582	2.689	40	30	biogenic,in-vitro	JFEBRM
CC1N=NC(=S)N1N=Cc1cc(I)cc(I)c1[O-]	ZINC000408850900	195489358	/nfs/dbraw/zinc/48/93/58/195489358.db2.gz	GADNXRSNATYFSC-YIXHJXPBSA-N	-1	0	486.076	2.672	40	30		JFEBRM
Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])cc(I)c2[O-])cc1	ZINC000001579545	553979175	/nfs/dbraw/zinc/97/91/75/553979175.db2.gz	ZNGMDFOWYMOQEW-LZYBPNLTSA-N	-1	0	461.237	2.526	40	30		JFEBRM
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1	ZINC000054975219	569590327	/nfs/dbraw/zinc/59/03/27/569590327.db2.gz	IAWPXPJCELJACP-RDBACFOTSA-N	-1	0	488.493	2.875	40	30		JFEBRM
COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3ccccc3I)c2=O)cc1	ZINC000100967356	569777990	/nfs/dbraw/zinc/77/79/90/569777990.db2.gz	VLGFRSDMDPDAEJ-JMIUGGIZSA-N	-1	0	463.231	2.595	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308699	569791126	/nfs/dbraw/zinc/79/11/26/569791126.db2.gz	QTVYTUWCFVJAQD-MMTAYPJXSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311011	569791584	/nfs/dbraw/zinc/79/15/84/569791584.db2.gz	BKXWTSNVPCYDNU-UTKLWERWSA-N	-1	0	470.878	2.825	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314408	569792539	/nfs/dbraw/zinc/79/25/39/569792539.db2.gz	RNWCVLJQWNGHCQ-YMGJWICHSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315801	569792621	/nfs/dbraw/zinc/79/26/21/569792621.db2.gz	JXCXJOFOHCPCSX-IVHAYALXSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	ZINC000101316020	569792682	/nfs/dbraw/zinc/79/26/82/569792682.db2.gz	PXAOIHJGJKXLJY-ZJJJRPFJSA-N	-1	0	481.777	2.569	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CO)C(=O)[O-]	ZINC000118918819	569863494	/nfs/dbraw/zinc/86/34/94/569863494.db2.gz	WTEHIYJRQNEEGH-WXDSCORPSA-N	-1	0	475.582	2.772	40	30		JFEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)[O-])[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118921749	569863623	/nfs/dbraw/zinc/86/36/23/569863623.db2.gz	ZPIRFHWAOIDNJC-OZSIAHMUSA-N	-1	0	486.609	2.636	40	30		JFEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1	ZINC000222695945	569888826	/nfs/dbraw/zinc/88/88/26/569888826.db2.gz	UXSCKBFSZXTSJH-UHFFFAOYSA-N	-1	0	457.537	2.815	40	30		JFEBRM
COc1ccc(S(=O)(=O)OCCN2C(=O)c3cccc4cccc(c43)C2=O)cc1C(=O)[O-]	ZINC000226856939	570039126	/nfs/dbraw/zinc/03/91/26/570039126.db2.gz	NJFMUYDWULXNQG-UHFFFAOYSA-N	-1	0	455.444	2.548	40	30		JFEBRM
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C(=O)NC1=S	ZINC000408903302	570069803	/nfs/dbraw/zinc/06/98/03/570069803.db2.gz	QJYNOUPMTFCZKB-GZTJUZNOSA-N	-1	0	452.488	2.785	40	30		JFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br	ZINC000408956474	570084960	/nfs/dbraw/zinc/08/49/60/570084960.db2.gz	XFBNFGGAQWAHGO-RIYZIHGNSA-N	-1	0	469.247	2.856	40	30		JFEBRM
C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000409074629	570119613	/nfs/dbraw/zinc/11/96/13/570119613.db2.gz	UGCPJZDCKIVFFF-KPKJPENVSA-N	-1	0	475.260	2.986	40	30		JFEBRM
COc1ccccc1CNC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408531872	570188255	/nfs/dbraw/zinc/18/82/55/570188255.db2.gz	HKFCOYHGXKJCBI-FPQGOQEYSA-N	-1	0	477.258	2.770	40	30		JFEBRM
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1	ZINC000095848256	129925527	/nfs/dbraw/zinc/92/55/27/129925527.db2.gz	VFDIQCPKTDCVOZ-QZQOTICOSA-N	-1	0	485.540	2.559	40	30		JFEBRM
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000035880455	523942678	/nfs/dbraw/zinc/94/26/78/523942678.db2.gz	XZSIBNOTUHHFOF-OWOPXTPDSA-N	-1	0	488.493	2.874	40	30		JFEBRM
O=[N+]([O-])c1cc(Br)cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c1[O-]	ZINC000015223443	555885765	/nfs/dbraw/zinc/88/57/65/555885765.db2.gz	HQDRKIIKTSMTBK-JAIQZWGSSA-N	-1	0	477.323	2.894	40	30		JFEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000012880377	556123305	/nfs/dbraw/zinc/12/33/05/556123305.db2.gz	XTKJCJCPPRSNNR-XQIFPERBSA-N	-1	0	462.587	2.635	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308705	569791197	/nfs/dbraw/zinc/79/11/97/569791197.db2.gz	QTVYTUWCFVJAQD-IEFMBFDVSA-N	-1	0	451.353	2.850	40	30		JFEBRM
CCN(CC)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319177	569793352	/nfs/dbraw/zinc/79/33/52/569793352.db2.gz	ZHXRJFXUVHROMU-MVMOUZJFSA-N	-1	0	467.613	2.698	40	30		JFEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@@H](O)C[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918919	569863479	/nfs/dbraw/zinc/86/34/79/569863479.db2.gz	QHCQNAGGXZTXNU-JMFABTLESA-N	-1	0	498.620	2.733	40	30		JFEBRM
N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Br	ZINC000408593792	569965189	/nfs/dbraw/zinc/96/51/89/569965189.db2.gz	NMOBKMBPNVCMCJ-LZYBPNLTSA-N	-1	0	456.252	2.877	40	30		JFEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408742274	570032604	/nfs/dbraw/zinc/03/26/04/570032604.db2.gz	QMQQZYHGODSFCO-KEGHGJGQSA-N	-1	0	462.831	2.618	40	30		JFEBRM
Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)cc1C(=O)[O-]	ZINC000226858553	570039145	/nfs/dbraw/zinc/03/91/45/570039145.db2.gz	IMQVTIKNOYACHU-UHFFFAOYSA-N	-1	0	456.388	2.671	40	30		JFEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000409091519	570124964	/nfs/dbraw/zinc/12/49/64/570124964.db2.gz	QXXQTMBYYBFLPN-UHFFFAOYSA-N	-1	0	468.378	2.782	40	30		JFEBRM
N#Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1	ZINC000408533186	570188963	/nfs/dbraw/zinc/18/89/63/570188963.db2.gz	JNQANSFRADIDRC-OAHLLOKOSA-N	-1	0	458.215	2.764	40	30		JFEBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cccc(I)c2)C1=O	ZINC000408537989	570190891	/nfs/dbraw/zinc/19/08/91/570190891.db2.gz	YDPRSZVMKJNXJQ-ZDUSSCGKSA-N	-1	0	463.231	2.901	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000012658284	195078572	/nfs/dbraw/zinc/07/85/72/195078572.db2.gz	YTQVCBMLJUWKIU-XIDLKCTLSA-N	-1	0	474.598	2.729	40	30		JFEBRM
Cc1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3[O-])nc(N3CCOCC3)[nH]2)cc1	ZINC000015133376	525327536	/nfs/dbraw/zinc/32/75/36/525327536.db2.gz	JPDKYARTHJIBOY-LPYMAVHISA-N	-1	0	450.459	2.820	40	30		JFEBRM
Cc1c(N2C(=O)[C@H](CC(=O)[O-])S/C2=N\C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	ZINC000016712030	525823963	/nfs/dbraw/zinc/82/39/63/525823963.db2.gz	UKVJJYBRSCUWKM-TZFALNRWSA-N	-1	0	464.503	2.604	40	30		JFEBRM
Cc1ccc(S(=O)(=O)N/N=C\c2cc(I)cc([N+](=O)[O-])c2[O-])cc1	ZINC000005496255	554491624	/nfs/dbraw/zinc/49/16/24/554491624.db2.gz	XWDSHNFAFFZXDS-PXNMLYILSA-N	-1	0	461.237	2.526	40	30		JFEBRM
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1	ZINC000008926955	554824528	/nfs/dbraw/zinc/82/45/28/554824528.db2.gz	WGEOQDVCIQORDG-FQEVSTJZSA-N	-1	0	453.447	2.925	40	30		JFEBRM
CCOC(=O)c1sc(NC(=O)CSc2nc3[nH]c(=O)cc([O-])c3s2)c(C#N)c1C	ZINC000013568707	555507114	/nfs/dbraw/zinc/50/71/14/555507114.db2.gz	QMTMKQOTLUJEPV-UHFFFAOYSA-N	-1	0	450.523	2.839	40	30		JFEBRM
O=C([N-][C@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccc(Br)cc1)C(Cl)(Cl)Cl	ZINC000012174464	555934046	/nfs/dbraw/zinc/93/40/46/555934046.db2.gz	GKTZQQMPLGMDJG-JHXXZTPZSA-N	-1	0	462.580	2.520	40	30		JFEBRM
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000054982446	569590489	/nfs/dbraw/zinc/59/04/89/569590489.db2.gz	XZSIBNOTUHHFOF-JVMOKEISSA-N	-1	0	488.493	2.874	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000100937884	569776803	/nfs/dbraw/zinc/77/68/03/569776803.db2.gz	QSSVANJFJPZITM-CJOMHGBRSA-N	-1	0	450.460	2.562	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314414	569792546	/nfs/dbraw/zinc/79/25/46/569792546.db2.gz	RNWCVLJQWNGHCQ-IVHAYALXSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315795	569792662	/nfs/dbraw/zinc/79/26/62/569792662.db2.gz	JXCXJOFOHCPCSX-MMTAYPJXSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	ZINC000101316036	569792681	/nfs/dbraw/zinc/79/26/81/569792681.db2.gz	BRSJHMVOYNCGMB-IVHAYALXSA-N	-1	0	495.804	2.959	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	ZINC000101316017	569792761	/nfs/dbraw/zinc/79/27/61/569792761.db2.gz	PXAOIHJGJKXLJY-NMYYYKRWSA-N	-1	0	481.777	2.569	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316799	569792782	/nfs/dbraw/zinc/79/27/82/569792782.db2.gz	YUKNWTBUTJQVCX-ZAYWPSNGSA-N	-1	0	470.878	2.825	40	30		JFEBRM
COC(=O)[C@H](C(=N[O-])C(=O)Nc1ccc(Br)cc1)c1nc2ccccc2[nH]c1=O	ZINC000104291647	569844801	/nfs/dbraw/zinc/84/48/01/569844801.db2.gz	ALKWUQDQXSIKRU-SZLGDNHQSA-N	-1	0	459.256	2.823	40	30		JFEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918916	569863481	/nfs/dbraw/zinc/86/34/81/569863481.db2.gz	QHCQNAGGXZTXNU-VUBGWELASA-N	-1	0	498.620	2.733	40	30		JFEBRM
C[C@@H](O)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000118918933	569863503	/nfs/dbraw/zinc/86/35/03/569863503.db2.gz	OLTUSUQAQZSEMW-YKKWSBPJSA-N	-1	0	462.587	2.633	40	30		JFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1	ZINC000408742487	570032671	/nfs/dbraw/zinc/03/26/71/570032671.db2.gz	RGULNSQCVXQWMX-MRGVZLDZSA-N	-1	0	462.285	2.819	40	30		JFEBRM
Cc1ccc(S(=O)(=O)OCCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)cc1C(=O)[O-]	ZINC000226858562	570039066	/nfs/dbraw/zinc/03/90/66/570039066.db2.gz	OCOKOJDNVYFUEY-UHFFFAOYSA-N	-1	0	484.442	2.756	40	30		JFEBRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)OCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000226857584	570039095	/nfs/dbraw/zinc/03/90/95/570039095.db2.gz	AOKIAGFPUOIRMM-UHFFFAOYSA-N	-1	0	484.442	2.756	40	30		JFEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	ZINC000408852687	570055836	/nfs/dbraw/zinc/05/58/36/570055836.db2.gz	MPEARHCAQFMKLO-VGOFMYFVSA-N	-1	0	499.273	2.865	40	30		JFEBRM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc([O-])c([N+](=O)[O-])c1	ZINC000261362215	570167609	/nfs/dbraw/zinc/16/76/09/570167609.db2.gz	CIBONUKINAKLFO-HXUWFJFHSA-O	-1	0	452.472	2.942	40	30		JFEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(I)cc3)C2=O)cc1	ZINC000408532076	570188427	/nfs/dbraw/zinc/18/84/27/570188427.db2.gz	IAQZPQXATGHDKS-HNNXBMFYSA-N	-1	0	463.231	2.901	40	30		JFEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1	ZINC000408534979	570189739	/nfs/dbraw/zinc/18/97/39/570189739.db2.gz	NEHKEGHRMMKMMS-CQSZACIVSA-N	-1	0	478.202	2.801	40	30		JFEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(I)c3)C2=O)c1	ZINC000408537540	570190757	/nfs/dbraw/zinc/19/07/57/570190757.db2.gz	WBRPLCZTAIADEN-OAHLLOKOSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)[O-]	ZINC000409285157	570192304	/nfs/dbraw/zinc/19/23/04/570192304.db2.gz	SWXQCDAUDLFKCQ-UHFFFAOYSA-N	-1	0	491.254	2.730	40	30		JFEBRM
Cc1c(N2C(=O)[C@@H](CC(=O)[O-])S/C2=N\C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	ZINC000016712027	525822943	/nfs/dbraw/zinc/82/29/43/525822943.db2.gz	UKVJJYBRSCUWKM-HNHDZATFSA-N	-1	0	464.503	2.604	40	30		JFEBRM
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1	ZINC000008926954	554824556	/nfs/dbraw/zinc/82/45/56/554824556.db2.gz	WGEOQDVCIQORDG-HXUWFJFHSA-N	-1	0	453.447	2.925	40	30		JFEBRM
CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc(Nc2ccc(F)cc2)[nH]1	ZINC000013476401	555402936	/nfs/dbraw/zinc/40/29/36/555402936.db2.gz	OHLQFFNLHDPPSX-AWQFTUOYSA-N	-1	0	457.382	2.788	40	30		JFEBRM
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccccc2C(=O)NCc2ccccc2)c1=O	ZINC000100530583	569763892	/nfs/dbraw/zinc/76/38/92/569763892.db2.gz	KIWDOUMBBDIZLP-SGWCAAJKSA-N	-1	0	456.531	2.875	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000100937893	569776806	/nfs/dbraw/zinc/77/68/06/569776806.db2.gz	QSSVANJFJPZITM-ZXKZCITISA-N	-1	0	450.460	2.562	40	30		JFEBRM
COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3ccc(I)c(C)c3)c2=O)cc1	ZINC000100967368	569777961	/nfs/dbraw/zinc/77/79/61/569777961.db2.gz	IXRZYFKLEWPURY-FBHDLOMBSA-N	-1	0	477.258	2.904	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	ZINC000101304805	569790856	/nfs/dbraw/zinc/79/08/56/569790856.db2.gz	DKMFDEFFYVYULA-MVWSPQEZSA-N	-1	0	460.533	2.945	40	30		JFEBRM
CCCCOc1cccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101310399	569791469	/nfs/dbraw/zinc/79/14/69/569791469.db2.gz	FHSNKMUGSSOLDD-ABUFQMGBSA-N	-1	0	454.570	2.722	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	ZINC000101311892	569791704	/nfs/dbraw/zinc/79/17/04/569791704.db2.gz	KLOXHDGYLYLAHP-UZJHTPFTSA-N	-1	0	451.353	2.850	40	30		JFEBRM
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101313125	569792109	/nfs/dbraw/zinc/79/21/09/569792109.db2.gz	BWVHGFFFBRRXBY-FLEPBTTGSA-N	-1	0	489.413	2.922	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317483	569793098	/nfs/dbraw/zinc/79/30/98/569793098.db2.gz	WOBSIRWKUDNDAN-WEIAAZMQSA-N	-1	0	474.560	2.732	40	30		JFEBRM
COc1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)cc([N+](=O)[O-])c1[O-]	ZINC000039774227	569812058	/nfs/dbraw/zinc/81/20/58/569812058.db2.gz	HRSREYNSLGKOLC-HYARGMPZSA-N	-1	0	456.507	2.921	40	30		JFEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1	ZINC000409072543	570118814	/nfs/dbraw/zinc/11/88/14/570118814.db2.gz	CPTAFZMISVRQDZ-UHFFFAOYSA-N	-1	0	490.921	2.984	40	30		JFEBRM
C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)[O-])C2=O)cc1OC	ZINC000409135064	570141960	/nfs/dbraw/zinc/14/19/60/570141960.db2.gz	PRUUOLUJRBCUEZ-GHXNOFRVSA-N	-1	0	475.260	2.986	40	30		JFEBRM
C#CCOc1c(I)cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc1OC	ZINC000409191140	570162014	/nfs/dbraw/zinc/16/20/14/570162014.db2.gz	ZWECIWJSTMTPQY-JYRVWZFOSA-N	-1	0	471.276	2.956	40	30		JFEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1	ZINC000408534977	570189721	/nfs/dbraw/zinc/18/97/21/570189721.db2.gz	NEHKEGHRMMKMMS-AWEZNQCLSA-N	-1	0	478.202	2.801	40	30		JFEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(I)c3)C2=O)cc1	ZINC000408537494	570190793	/nfs/dbraw/zinc/19/07/93/570190793.db2.gz	VRZMGQJSGTZRPR-HNNXBMFYSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)[O-]	ZINC000409284179	570192024	/nfs/dbraw/zinc/19/20/24/570192024.db2.gz	UDKKMNYDUVDHRI-UHFFFAOYSA-N	-1	0	476.283	2.830	40	30		JFEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)[O-]	ZINC000409288058	570193095	/nfs/dbraw/zinc/19/30/95/570193095.db2.gz	CFAVASGQJJVQKR-UHFFFAOYSA-N	-1	0	461.228	2.721	40	30		JFEBRM
C=C1C[C@@H]2[C@](C)(CCC(=O)[O-])[C@H](C(C)(C)O)CC[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@@]12C	ZINC000253371260	291478740	/nfs/dbraw/zinc/47/87/40/291478740.db2.gz	ARHZXCIVYQVVOK-BIVTVYLISA-N	-1	0	478.582	2.689	40	30	biogenic,in-vitro	JFEBRM
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(=O)C[C@@H](O)CC(=O)[O-]	ZINC000044136575	519865845	/nfs/dbraw/zinc/86/58/45/519865845.db2.gz	SGVASDMKSZUTTN-OAGJVSPASA-N	-1	0	479.530	2.610	40	30	in-vitro	JFEBRM
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2cccs2)c([O-])c1	ZINC000012490992	523536527	/nfs/dbraw/zinc/53/65/27/523536527.db2.gz	ZTPQBFHOFAVTBH-KBOKABMXSA-N	-1	0	458.536	2.525	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	ZINC000016741090	527576400	/nfs/dbraw/zinc/57/64/00/527576400.db2.gz	RMCGGLUITZPNTN-CQIAGOGUSA-N	-1	0	450.460	2.562	40	30		JFEBRM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1	ZINC000008833180	554730003	/nfs/dbraw/zinc/73/00/03/554730003.db2.gz	DOSFRVIWCRYDAG-UHFFFAOYSA-N	-1	0	491.551	2.987	40	30		JFEBRM
O=[N+]([O-])c1cc(I)cc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)c1[O-]	ZINC000017187301	556235530	/nfs/dbraw/zinc/23/55/30/556235530.db2.gz	LCZSKHLJRWMJIU-APSNUPSMSA-N	-1	0	481.655	2.871	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	ZINC000101311890	569791647	/nfs/dbraw/zinc/79/16/47/569791647.db2.gz	KLOXHDGYLYLAHP-WYSVUXPWSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311013	569791578	/nfs/dbraw/zinc/79/15/78/569791578.db2.gz	BKXWTSNVPCYDNU-ATFOBUCTSA-N	-1	0	470.878	2.825	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	ZINC000101316019	569792705	/nfs/dbraw/zinc/79/27/05/569792705.db2.gz	PXAOIHJGJKXLJY-UOCPZWJTSA-N	-1	0	481.777	2.569	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	ZINC000101316034	569792741	/nfs/dbraw/zinc/79/27/41/569792741.db2.gz	BRSJHMVOYNCGMB-IEFMBFDVSA-N	-1	0	495.804	2.959	40	30		JFEBRM
CCN(CC)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319180	569793323	/nfs/dbraw/zinc/79/33/23/569793323.db2.gz	ZHXRJFXUVHROMU-MVWSPQEZSA-N	-1	0	467.613	2.698	40	30		JFEBRM
Cc1ccc(S(=O)(=O)[N-]n2c([S-])c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1	ZINC000103009088	569831634	/nfs/dbraw/zinc/83/16/34/569831634.db2.gz	MBZSUORCBILDHX-UHFFFAOYSA-N	-1	0	467.488	2.696	40	30		JFEBRM
O=[N+]([O-])c1ccc([O-])c(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N3CCOCC3)n2)c1	ZINC000108056422	569858474	/nfs/dbraw/zinc/85/84/74/569858474.db2.gz	YCZSHAZFDDRTNR-WSDLNYQXSA-N	-1	0	454.422	2.651	40	30		JFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCC(=O)OCC	ZINC000108210510	569859016	/nfs/dbraw/zinc/85/90/16/569859016.db2.gz	ZTOWGDIXIXLPAM-WOJGMQOQSA-N	-1	0	468.462	2.621	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000118918488	569863360	/nfs/dbraw/zinc/86/33/60/569863360.db2.gz	YTQVCBMLJUWKIU-BKOUDPDXSA-N	-1	0	474.598	2.729	40	30		JFEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918918	569863478	/nfs/dbraw/zinc/86/34/78/569863478.db2.gz	QHCQNAGGXZTXNU-DUQNZVGPSA-N	-1	0	498.620	2.733	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000118918818	569863508	/nfs/dbraw/zinc/86/35/08/569863508.db2.gz	WTEHIYJRQNEEGH-SAHKLXHQSA-N	-1	0	475.582	2.772	40	30		JFEBRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000226857572	570039075	/nfs/dbraw/zinc/03/90/75/570039075.db2.gz	HCNLRVNSJDHWJU-UHFFFAOYSA-N	-1	0	456.388	2.671	40	30		JFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Br	ZINC000408810802	570049059	/nfs/dbraw/zinc/04/90/59/570049059.db2.gz	MVQZFIOTMSOXSS-LFIBNONCSA-N	-1	0	483.274	2.914	40	30		JFEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1	ZINC000409066858	570116810	/nfs/dbraw/zinc/11/68/10/570116810.db2.gz	MQHKPDSWPFDCNS-UHFFFAOYSA-N	-1	0	476.894	2.594	40	30		JFEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	ZINC000409070274	570117930	/nfs/dbraw/zinc/11/79/30/570117930.db2.gz	NSSVPUOXRAEJLL-XSFVSMFZSA-N	-1	0	474.469	2.889	40	30		JFEBRM
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(OCC)c2)S1	ZINC000409081516	570121858	/nfs/dbraw/zinc/12/18/58/570121858.db2.gz	PTNLQJQDAOXLES-WJDWOHSUSA-N	-1	0	463.508	2.897	40	30		JFEBRM
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OCC	ZINC000409124556	570137347	/nfs/dbraw/zinc/13/73/47/570137347.db2.gz	AXHWOCCMMYYTDA-MDWZMJQESA-N	-1	0	487.271	2.823	40	30		JFEBRM
COc1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c1	ZINC000408528698	570186756	/nfs/dbraw/zinc/18/67/56/570186756.db2.gz	BSBCVAORBSJBKB-OAHLLOKOSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3I)C2=O)cc1	ZINC000408529182	570187142	/nfs/dbraw/zinc/18/71/42/570187142.db2.gz	CJGJTNNYCINTSI-CYBMUJFWSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408531423	570188082	/nfs/dbraw/zinc/18/80/82/570188082.db2.gz	GVRPHAOMZLEHJX-CQSZACIVSA-N	-1	0	491.241	2.679	40	30		JFEBRM
O=[N+]([O-])c1cc(I)cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1[O-]	ZINC000001616059	194129595	/nfs/dbraw/zinc/12/95/95/194129595.db2.gz	LCZSKHLJRWMJIU-FRKPEAEDSA-N	-1	0	481.655	2.871	40	30		JFEBRM
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000012875767	518211743	/nfs/dbraw/zinc/21/17/43/518211743.db2.gz	MAPFPOBNGDJZDM-SLVAGYSISA-N	-1	0	460.571	2.843	40	30		JFEBRM
O=C([N-][C@H]1CS(=O)(=O)C[C@H]1/N=C/c1ccc(Br)cc1)C(Cl)(Cl)Cl	ZINC000012174471	555934098	/nfs/dbraw/zinc/93/40/98/555934098.db2.gz	GKTZQQMPLGMDJG-LZIZYTHHSA-N	-1	0	462.580	2.520	40	30		JFEBRM
C=C1C[C@@H]2[C@](C)(CCC(=O)[O-])[C@H](C(C)(C)O)CC[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]12C	ZINC000253371262	560040020	/nfs/dbraw/zinc/04/00/20/560040020.db2.gz	ARHZXCIVYQVVOK-WJAXAZLISA-N	-1	0	478.582	2.689	40	30	biogenic,in-vitro	JFEBRM
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000101252389	569788077	/nfs/dbraw/zinc/78/80/77/569788077.db2.gz	HLDSFYHUBHTPNC-XTDINYQCSA-N	-1	0	488.493	2.875	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	ZINC000101303671	569790735	/nfs/dbraw/zinc/79/07/35/569790735.db2.gz	CNKIERHQWVSDPC-UZJHTPFTSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	ZINC000101304817	569790864	/nfs/dbraw/zinc/79/08/64/569790864.db2.gz	DKMFDEFFYVYULA-CKVSNKFESA-N	-1	0	460.533	2.945	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	ZINC000101304800	569790865	/nfs/dbraw/zinc/79/08/65/569790865.db2.gz	DKMFDEFFYVYULA-MVMOUZJFSA-N	-1	0	460.533	2.945	40	30		JFEBRM
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/N=N\c2ccccc2C(=O)[O-])cc1	ZINC000104184904	569842584	/nfs/dbraw/zinc/84/25/84/569842584.db2.gz	VFDIQCPKTDCVOZ-MRCUWXFGSA-N	-1	0	485.540	2.559	40	30		JFEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118917688	569863258	/nfs/dbraw/zinc/86/32/58/569863258.db2.gz	ZPIRFHWAOIDNJC-VALCTFCLSA-N	-1	0	486.609	2.636	40	30		JFEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918948	569863562	/nfs/dbraw/zinc/86/35/62/569863562.db2.gz	AKYJOMTULZVOCZ-KRQNNORMSA-N	-1	0	486.609	2.895	40	30		JFEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1	ZINC000223430269	569911124	/nfs/dbraw/zinc/91/11/24/569911124.db2.gz	QSDIIBKFAKOPMR-UHFFFAOYSA-N	-1	0	457.537	2.815	40	30		JFEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	ZINC000408854838	570056246	/nfs/dbraw/zinc/05/62/46/570056246.db2.gz	JXHWFQLJDBFHSM-WOJGMQOQSA-N	-1	0	460.442	2.831	40	30		JFEBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccccc2I)C1=O	ZINC000408532004	570188390	/nfs/dbraw/zinc/18/83/90/570188390.db2.gz	HUCSSSZNEJGSHK-NSHDSACASA-N	-1	0	463.231	2.901	40	30		JFEBRM
COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c1	ZINC000408535240	570189941	/nfs/dbraw/zinc/18/99/41/570189941.db2.gz	NHFNQEMBGYLMNC-OAHLLOKOSA-N	-1	0	491.241	2.679	40	30		JFEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000409290039	570193575	/nfs/dbraw/zinc/19/35/75/570193575.db2.gz	QONTZGBKCLSVIE-UHFFFAOYSA-N	-1	0	461.228	2.721	40	30		JFEBRM
C=C1C[C@H]2[C@](C)(CCC(=O)[O-])[C@@H](C(C)(C)O)CC[C@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]12C	ZINC000035465877	518667445	/nfs/dbraw/zinc/66/74/45/518667445.db2.gz	ARHZXCIVYQVVOK-HTGQDFPVSA-N	-1	0	478.582	2.689	40	30	biogenic,in-vitro	JFEBRM
Cc1ccc(S(=O)(=O)N/N=C\c2cc([N+](=O)[O-])cc(I)c2[O-])cc1	ZINC000005460092	525515408	/nfs/dbraw/zinc/51/54/08/525515408.db2.gz	ZNGMDFOWYMOQEW-PXNMLYILSA-N	-1	0	461.237	2.526	40	30		JFEBRM
O=C([O-])c1cccc(-c2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCOCC4)n3)o2)c1	ZINC000016386330	556137232	/nfs/dbraw/zinc/13/72/32/556137232.db2.gz	WMFALQMMXHUNHD-BUVRLJJBSA-N	-1	0	463.498	2.713	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311010	569791616	/nfs/dbraw/zinc/79/16/16/569791616.db2.gz	BKXWTSNVPCYDNU-ZAYWPSNGSA-N	-1	0	470.878	2.825	40	30		JFEBRM
Cc1cc(Br)cc(C)c1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101313117	569791900	/nfs/dbraw/zinc/79/19/00/569791900.db2.gz	VYQOWULXXAIKSN-XFRZXSLDSA-N	-1	0	475.386	2.532	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000118917708	569863259	/nfs/dbraw/zinc/86/32/59/569863259.db2.gz	UFLLAIAWPSWXOC-YCCFMJIESA-N	-1	0	489.613	2.518	40	30		JFEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918949	569863560	/nfs/dbraw/zinc/86/35/60/569863560.db2.gz	AKYJOMTULZVOCZ-CUFPGBCYSA-N	-1	0	486.609	2.895	40	30		JFEBRM
C[C@H](O)[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000217339750	569879936	/nfs/dbraw/zinc/87/99/36/569879936.db2.gz	OLTUSUQAQZSEMW-BKUDGYGESA-N	-1	0	462.587	2.633	40	30		JFEBRM
C=CCSc1nnc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)s1	ZINC000225622735	570010467	/nfs/dbraw/zinc/01/04/67/570010467.db2.gz	KSSBOLLWVPHCMS-UHFFFAOYSA-N	-1	0	472.639	2.811	40	30		JFEBRM
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)ccc2OCC(=O)[O-])C1=O	ZINC000409090252	570124613	/nfs/dbraw/zinc/12/46/13/570124613.db2.gz	LQJWBZPNTYTZDD-JYRVWZFOSA-N	-1	0	484.324	2.870	40	30		JFEBRM
COc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1	ZINC000408527926	570186503	/nfs/dbraw/zinc/18/65/03/570186503.db2.gz	AIMSEVLXCQTCPO-OAHLLOKOSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(I)c3)C2=O)c1	ZINC000408537539	570190786	/nfs/dbraw/zinc/19/07/86/570190786.db2.gz	WBRPLCZTAIADEN-HNNXBMFYSA-N	-1	0	463.231	2.901	40	30		JFEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)[O-]	ZINC000409295691	570195182	/nfs/dbraw/zinc/19/51/82/570195182.db2.gz	FXPHDZCXXGBGMG-UHFFFAOYSA-N	-1	0	475.255	2.975	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	ZINC000016741089	527576443	/nfs/dbraw/zinc/57/64/43/527576443.db2.gz	RMCGGLUITZPNTN-WVTFGQHQSA-N	-1	0	450.460	2.562	40	30		JFEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000059485805	569605310	/nfs/dbraw/zinc/60/53/10/569605310.db2.gz	XTKJCJCPPRSNNR-JTZMCUMBSA-N	-1	0	462.587	2.635	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308701	569791199	/nfs/dbraw/zinc/79/11/99/569791199.db2.gz	QTVYTUWCFVJAQD-YMGJWICHSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317479	569793069	/nfs/dbraw/zinc/79/30/69/569793069.db2.gz	WOBSIRWKUDNDAN-HFXWAVGVSA-N	-1	0	474.560	2.732	40	30		JFEBRM
CCN(CC)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319182	569793311	/nfs/dbraw/zinc/79/33/11/569793311.db2.gz	ZHXRJFXUVHROMU-CKVSNKFESA-N	-1	0	467.613	2.698	40	30		JFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCC(=O)OC	ZINC000108006575	569858302	/nfs/dbraw/zinc/85/83/02/569858302.db2.gz	CLOOLJFWVSITFG-WOJGMQOQSA-N	-1	0	468.462	2.621	40	30		JFEBRM
C[C@H](O)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000118918931	569863495	/nfs/dbraw/zinc/86/34/95/569863495.db2.gz	OLTUSUQAQZSEMW-KOCCGFTPSA-N	-1	0	462.587	2.633	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](CCC(N)=O)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000118919410	569863558	/nfs/dbraw/zinc/86/35/58/569863558.db2.gz	UFLLAIAWPSWXOC-RNRNGZIESA-N	-1	0	489.613	2.518	40	30		JFEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918950	569863574	/nfs/dbraw/zinc/86/35/74/569863574.db2.gz	AKYJOMTULZVOCZ-VKYUQSNFSA-N	-1	0	486.609	2.895	40	30		JFEBRM
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118921775	569863630	/nfs/dbraw/zinc/86/36/30/569863630.db2.gz	MAPFPOBNGDJZDM-VMDJOOSYSA-N	-1	0	460.571	2.843	40	30		JFEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@@H](O)C[C@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118934130	569864108	/nfs/dbraw/zinc/86/41/08/569864108.db2.gz	AKYJOMTULZVOCZ-XVWJONHYSA-N	-1	0	486.609	2.895	40	30		JFEBRM
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000408595415	569966182	/nfs/dbraw/zinc/96/61/82/569966182.db2.gz	WRXFZPDCWNQWHA-VCHYOVAHSA-N	-1	0	467.434	2.888	40	30		JFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCC(=O)OC	ZINC000408694174	570016782	/nfs/dbraw/zinc/01/67/82/570016782.db2.gz	DNSDUXWWGGFXIW-LDADJPATSA-N	-1	0	456.495	2.770	40	30		JFEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OC	ZINC000408804344	570046882	/nfs/dbraw/zinc/04/68/82/570046882.db2.gz	XTAKTYCCVQDNGK-OQLLNIDSSA-N	-1	0	471.263	2.842	40	30		JFEBRM
O=[N+]([O-])c1cc(Cl)cc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1[O-]	ZINC000408974938	570089481	/nfs/dbraw/zinc/08/94/81/570089481.db2.gz	GFGUNHDUIIFOJD-WSDLNYQXSA-N	-1	0	470.877	2.587	40	30		JFEBRM
COc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408536940	570190603	/nfs/dbraw/zinc/19/06/03/570190603.db2.gz	UCARAVWEGFAGCL-CYBMUJFWSA-N	-1	0	463.231	2.901	40	30		JFEBRM
CCOc1cccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1OCC(=O)[O-]	ZINC000409212939	570170768	/nfs/dbraw/zinc/17/07/68/570170768.db2.gz	NLZNJHWBTWCUBJ-MYYYXRDXSA-N	-1	0	477.525	2.945	40	30		JFEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3I)C2=O)c1	ZINC000408530947	570187859	/nfs/dbraw/zinc/18/78/59/570187859.db2.gz	GBCNBXSHJIMIAU-ZDUSSCGKSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1ccccc1CNC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408531878	570188267	/nfs/dbraw/zinc/18/82/67/570188267.db2.gz	HKFCOYHGXKJCBI-UGVMZYNRSA-N	-1	0	477.258	2.770	40	30		JFEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(I)cc3)C2=O)c1	ZINC000408534116	570189356	/nfs/dbraw/zinc/18/93/56/570189356.db2.gz	LIRAHZFEQJAINE-HNNXBMFYSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c1	ZINC000408535686	570190075	/nfs/dbraw/zinc/19/00/75/570190075.db2.gz	OKXGMEBUOUIXSR-CQSZACIVSA-N	-1	0	493.257	2.910	40	30		JFEBRM
C=C1C[C@@H]2[C@@](C)(CC[C@@H](C(C)(C)O)[C@@]2(C)CCC(=O)[O-])[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]12C	ZINC000035465879	518665588	/nfs/dbraw/zinc/66/55/88/518665588.db2.gz	ARHZXCIVYQVVOK-OJXUJTMOSA-N	-1	0	478.582	2.689	40	30	biogenic,in-vitro	JFEBRM
C=C1C[C@H]2[C@](C)(CCC(=O)[O-])[C@H](C(C)(C)O)CC[C@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]12C	ZINC000035465881	518667037	/nfs/dbraw/zinc/66/70/37/518667037.db2.gz	ARHZXCIVYQVVOK-UUBUXJERSA-N	-1	0	478.582	2.689	40	30	biogenic,in-vitro	JFEBRM
C=CCN1C(=O)/C(=C/c2cc(Br)c([O-])c(I)c2)C(=O)NC1=S	ZINC000009260182	518823670	/nfs/dbraw/zinc/82/36/70/518823670.db2.gz	VCHWLCVVLSTGPI-XBXARRHUSA-N	-1	0	493.120	2.572	40	30		JFEBRM
O=C(CSc1nnc(NN=Cc2cc(Br)c([O-])c(Br)c2)[nH]1)NC1CC1	ZINC000020428745	527050039	/nfs/dbraw/zinc/05/00/39/527050039.db2.gz	UEXURBCYSYFSME-YAXRCOADSA-N	-1	0	490.181	2.852	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	ZINC000016741091	527576266	/nfs/dbraw/zinc/57/62/66/527576266.db2.gz	RMCGGLUITZPNTN-ONVNGOMYSA-N	-1	0	450.460	2.562	40	30		JFEBRM
Cc1nnc(C)n1/N=C/c1cc(I)c([O-])c(I)c1	ZINC000013915595	555647307	/nfs/dbraw/zinc/64/73/07/555647307.db2.gz	SAJFPJAXWAYSII-LHHJGKSTSA-N	-1	0	468.036	2.692	40	30		JFEBRM
O=C([N-][C@@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccc(Br)cc1)C(Cl)(Cl)Cl	ZINC000012174461	555934049	/nfs/dbraw/zinc/93/40/49/555934049.db2.gz	GKTZQQMPLGMDJG-NMTMRBBOSA-N	-1	0	462.580	2.520	40	30		JFEBRM
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1	ZINC000054975215	569590261	/nfs/dbraw/zinc/59/02/61/569590261.db2.gz	IAWPXPJCELJACP-AHYKXKOGSA-N	-1	0	488.493	2.875	40	30		JFEBRM
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1	ZINC000054975221	569590346	/nfs/dbraw/zinc/59/03/46/569590346.db2.gz	IAWPXPJCELJACP-XTDINYQCSA-N	-1	0	488.493	2.875	40	30		JFEBRM
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101313127	569792106	/nfs/dbraw/zinc/79/21/06/569792106.db2.gz	BWVHGFFFBRRXBY-JFZFJCGJSA-N	-1	0	489.413	2.922	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314406	569792513	/nfs/dbraw/zinc/79/25/13/569792513.db2.gz	RNWCVLJQWNGHCQ-MMTAYPJXSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	ZINC000101316025	569792709	/nfs/dbraw/zinc/79/27/09/569792709.db2.gz	BRSJHMVOYNCGMB-MMTAYPJXSA-N	-1	0	495.804	2.959	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316802	569792814	/nfs/dbraw/zinc/79/28/14/569792814.db2.gz	YUKNWTBUTJQVCX-PLUUEUBPSA-N	-1	0	470.878	2.825	40	30		JFEBRM
C#CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OC	ZINC000408692323	570015415	/nfs/dbraw/zinc/01/54/15/570015415.db2.gz	JUVZSNRTVZFCPU-NTEUORMPSA-N	-1	0	494.285	2.716	40	30		JFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OC)c1OCC(=O)OCC	ZINC000408694471	570016923	/nfs/dbraw/zinc/01/69/23/570016923.db2.gz	IDGNKRWXZWRMER-LDADJPATSA-N	-1	0	456.495	2.770	40	30		JFEBRM
CCN(CC)c1ccc(CN=Nc2nc3nonc3[n-]c2=NNc2ccc(C)cc2)c(OC)c1	ZINC000408720680	570026566	/nfs/dbraw/zinc/02/65/66/570026566.db2.gz	CAAJAOWKUOKBBF-OYKKKHCWSA-N	-1	0	461.530	2.905	40	30		JFEBRM
Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2cccn2-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000408721257	570026895	/nfs/dbraw/zinc/02/68/95/570026895.db2.gz	NREASNGTUBWRPF-QRVIBDJDSA-N	-1	0	470.453	2.749	40	30		JFEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	ZINC000408801280	570045698	/nfs/dbraw/zinc/04/56/98/570045698.db2.gz	UQNXUQFXAXRXDD-OVCLIPMQSA-N	-1	0	455.810	2.935	40	30		JFEBRM
C#CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	ZINC000408948372	570083699	/nfs/dbraw/zinc/08/36/99/570083699.db2.gz	FTTZXNOAZBXYDP-VGOFMYFVSA-N	-1	0	499.273	2.865	40	30		JFEBRM
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409071369	570118412	/nfs/dbraw/zinc/11/84/12/570118412.db2.gz	JMTFREIICZXRKV-UHFFFAOYSA-N	-1	0	452.488	2.615	40	30		JFEBRM
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)C1=O	ZINC000409128293	570138970	/nfs/dbraw/zinc/13/89/70/570138970.db2.gz	DLXXUSLUDAIYBT-IZZDOVSWSA-N	-1	0	460.078	2.754	40	30		JFEBRM
C=CCN1C(=O)N/C(=C/c2cc(I)c([O-])c(I)c2)C1=O	ZINC000409142629	570145414	/nfs/dbraw/zinc/14/54/14/570145414.db2.gz	ANRKSEXQLSETGN-UXBLZVDNSA-N	-1	0	496.042	2.680	40	30		JFEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3I)C2=O)c1	ZINC000408530946	570187776	/nfs/dbraw/zinc/18/77/76/570187776.db2.gz	GBCNBXSHJIMIAU-CYBMUJFWSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(I)cc2)C1=O	ZINC000408530695	570187850	/nfs/dbraw/zinc/18/78/50/570187850.db2.gz	FPVMIFBJQCROEZ-CYBMUJFWSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1ccccc1CNC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408531880	570188260	/nfs/dbraw/zinc/18/82/60/570188260.db2.gz	HKFCOYHGXKJCBI-ZGFXFUDXSA-N	-1	0	477.258	2.770	40	30		JFEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(I)cc3)C2=O)c1	ZINC000408534117	570189390	/nfs/dbraw/zinc/18/93/90/570189390.db2.gz	LIRAHZFEQJAINE-OAHLLOKOSA-N	-1	0	463.231	2.901	40	30		JFEBRM
C=CCN1C(=O)C(=Cc2cc(Br)c(OCC(=O)[O-])c(OC)c2)C(=O)NC1=S	ZINC000016195372	518829523	/nfs/dbraw/zinc/82/95/23/518829523.db2.gz	VYOGJXRLLACMQO-YHYXMXQVSA-N	-1	0	455.286	2.574	40	30		JFEBRM
COC(=O)c1ccc(N2[N-]C(=O)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1	ZINC000016249445	522083218	/nfs/dbraw/zinc/08/32/18/522083218.db2.gz	CBPUABCSRULSDF-GZTJUZNOSA-N	-1	0	467.441	2.621	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000012478142	525351659	/nfs/dbraw/zinc/35/16/59/525351659.db2.gz	UFLLAIAWPSWXOC-VXELUJGPSA-N	-1	0	489.613	2.518	40	30		JFEBRM
O=C([O-])c1ccccc1N/N=C/c1c(=O)n2ccccc2nc1Sc1nnnn1-c1ccccc1	ZINC000009090247	526396999	/nfs/dbraw/zinc/39/69/99/526396999.db2.gz	CNELPSOWFYTFOH-ZVHZXABRSA-N	-1	0	484.501	2.966	40	30		JFEBRM
N#Cc1cccc([N-]C(=S)O[C@@H]2CO[C@@H]3[C@@H](n4nnnc4SCc4ccco4)CO[C@H]23)c1	ZINC000004147503	526722392	/nfs/dbraw/zinc/72/23/92/526722392.db2.gz	PHLPXECMRLZPJD-BSDSXHPESA-N	-1	0	470.536	2.551	40	30	biogenic,in-vitro	JFEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000012880372	556123420	/nfs/dbraw/zinc/12/34/20/556123420.db2.gz	XTKJCJCPPRSNNR-XNRGUGSRSA-N	-1	0	462.587	2.635	40	30		JFEBRM
CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1C=NC(=S)NCCc1ccc(OC)c(OC)c1	ZINC000016958462	556189244	/nfs/dbraw/zinc/18/92/44/556189244.db2.gz	YJJCBYHTYZFPJT-OBGWFSINSA-N	-1	0	482.562	2.972	40	30		JFEBRM
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000054982443	569590513	/nfs/dbraw/zinc/59/05/13/569590513.db2.gz	XZSIBNOTUHHFOF-JPJOULJCSA-N	-1	0	488.493	2.874	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316801	569792864	/nfs/dbraw/zinc/79/28/64/569792864.db2.gz	YUKNWTBUTJQVCX-ATFOBUCTSA-N	-1	0	470.878	2.825	40	30		JFEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OC	ZINC000107658784	569856905	/nfs/dbraw/zinc/85/69/05/569856905.db2.gz	ZOAKHPXJOAQXNR-RIYZIHGNSA-N	-1	0	459.252	2.725	40	30		JFEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118917691	569863256	/nfs/dbraw/zinc/86/32/56/569863256.db2.gz	ZPIRFHWAOIDNJC-ORNDOOHBSA-N	-1	0	486.609	2.636	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CO)C(=O)[O-]	ZINC000118918820	569863516	/nfs/dbraw/zinc/86/35/16/569863516.db2.gz	WTEHIYJRQNEEGH-JKISNFFISA-N	-1	0	475.582	2.772	40	30		JFEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCCC(=O)[O-]	ZINC000118933356	569864050	/nfs/dbraw/zinc/86/40/50/569864050.db2.gz	JJBVOGSGZZMWRE-IZSGSTHRSA-N	-1	0	476.566	2.587	40	30		JFEBRM
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OC)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C1=O	ZINC000408724778	570027889	/nfs/dbraw/zinc/02/78/89/570027889.db2.gz	AOXRDNUWTBUJCL-NTEUORMPSA-N	-1	0	468.378	2.952	40	30		JFEBRM
O=[N+]([O-])c1cc(C=NNc2nc3nonc3nc2Nc2cccc(Cl)c2)c([O-])c([N+](=O)[O-])c1	ZINC000408735913	570030299	/nfs/dbraw/zinc/03/02/99/570030299.db2.gz	YIGMHIRVLDDCFV-FBCYGCLPSA-N	-1	0	471.777	3.378	40	30		JFEBRM
C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCc2cccc(C(=O)[O-])c2)C(=O)NC1=S	ZINC000408901848	570068881	/nfs/dbraw/zinc/06/88/81/570068881.db2.gz	HWJMJNFBFKJHRQ-SFQUDFHCSA-N	-1	0	452.488	2.785	40	30		JFEBRM
C=CCc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000408919069	570076513	/nfs/dbraw/zinc/07/65/13/570076513.db2.gz	SHWWZKFGMAWRDL-WOJGMQOQSA-N	-1	0	466.515	2.957	40	30		JFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3OC)C2=O)cc(OC)c1O	ZINC000409099358	570127858	/nfs/dbraw/zinc/12/78/58/570127858.db2.gz	QKSYCQQIQMOWFW-MHWRWJLKSA-N	-1	0	454.504	2.978	40	30		JFEBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(I)cc2)C1=O	ZINC000408530697	570187754	/nfs/dbraw/zinc/18/77/54/570187754.db2.gz	FPVMIFBJQCROEZ-ZDUSSCGKSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408531235	570187994	/nfs/dbraw/zinc/18/79/94/570187994.db2.gz	GOCAZCCZRQNFCT-CYBMUJFWSA-N	-1	0	461.228	2.967	40	30		JFEBRM
N#Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1	ZINC000408533176	570188949	/nfs/dbraw/zinc/18/89/49/570188949.db2.gz	JNQANSFRADIDRC-HNNXBMFYSA-N	-1	0	458.215	2.764	40	30		JFEBRM
COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c1	ZINC000408535239	570189852	/nfs/dbraw/zinc/18/98/52/570189852.db2.gz	NHFNQEMBGYLMNC-HNNXBMFYSA-N	-1	0	491.241	2.679	40	30		JFEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(I)c3)C2=O)cc1	ZINC000408537496	570190741	/nfs/dbraw/zinc/19/07/41/570190741.db2.gz	VRZMGQJSGTZRPR-OAHLLOKOSA-N	-1	0	463.231	2.901	40	30		JFEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)[O-]	ZINC000409293177	570194640	/nfs/dbraw/zinc/19/46/40/570194640.db2.gz	XDJGDVNDZRMHHS-UHFFFAOYSA-N	-1	0	461.228	2.721	40	30		JFEBRM
O=[N+]([O-])c1cc(I)c([O-])c(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000001614311	194129465	/nfs/dbraw/zinc/12/94/65/194129465.db2.gz	NYEIMKJWTQNQBX-FRKPEAEDSA-N	-1	0	481.655	2.871	40	30		JFEBRM
COc1ccccc1CN/N=C/c1cc(I)c(OCC(=O)[O-])c(OC)c1	ZINC000020763111	195218749	/nfs/dbraw/zinc/21/87/49/195218749.db2.gz	WGXBKJXHABAROS-AWQFTUOYSA-N	-1	0	470.263	2.896	40	30		JFEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCC(=O)[O-]	ZINC000004416783	525356492	/nfs/dbraw/zinc/35/64/92/525356492.db2.gz	JJBVOGSGZZMWRE-JTUCLMINSA-N	-1	0	476.566	2.587	40	30		JFEBRM
Cc1cc(I)ccc1N=Nc1c(-c2ccccc2)[n-]n(C(N)=S)c1=O	ZINC000000799116	553783339	/nfs/dbraw/zinc/78/33/39/553783339.db2.gz	XZDRZTLOWSMVKT-RCCKNPSSSA-N	-1	0	463.304	2.858	40	30		JFEBRM
Cc1ccc(S(=O)(=O)N/N=C/c2cc(I)cc([N+](=O)[O-])c2[O-])cc1	ZINC000001581992	553979507	/nfs/dbraw/zinc/97/95/07/553979507.db2.gz	XWDSHNFAFFZXDS-LZYBPNLTSA-N	-1	0	461.237	2.526	40	30		JFEBRM
O=C([O-])c1cccc(NN=C2C(=O)Nc3ccc(S(=O)(=O)NCc4ccc(F)cc4)cc32)c1	ZINC000040980202	563162412	/nfs/dbraw/zinc/16/24/12/563162412.db2.gz	ABVSYWGFUNXYAC-UHFFFAOYSA-N	-1	0	468.466	2.771	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000100937900	569776762	/nfs/dbraw/zinc/77/67/62/569776762.db2.gz	QSSVANJFJPZITM-ZHEHSZEJSA-N	-1	0	450.460	2.562	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	ZINC000101303668	569790721	/nfs/dbraw/zinc/79/07/21/569790721.db2.gz	CNKIERHQWVSDPC-REDRLGJASA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	ZINC000101304810	569790816	/nfs/dbraw/zinc/79/08/16/569790816.db2.gz	DKMFDEFFYVYULA-IPCNLGOESA-N	-1	0	460.533	2.945	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	ZINC000101311893	569791717	/nfs/dbraw/zinc/79/17/17/569791717.db2.gz	KLOXHDGYLYLAHP-KCGNGEHDSA-N	-1	0	451.353	2.850	40	30		JFEBRM
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101313128	569791967	/nfs/dbraw/zinc/79/19/67/569791967.db2.gz	BWVHGFFFBRRXBY-BGFWVEAZSA-N	-1	0	489.413	2.922	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315798	569792577	/nfs/dbraw/zinc/79/25/77/569792577.db2.gz	JXCXJOFOHCPCSX-YMGJWICHSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	ZINC000101316022	569792711	/nfs/dbraw/zinc/79/27/11/569792711.db2.gz	PXAOIHJGJKXLJY-APPTVTTBSA-N	-1	0	481.777	2.569	40	30		JFEBRM
Cc1cccc(Nc2nc3nonc3nc2NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1C	ZINC000408731183	570029143	/nfs/dbraw/zinc/02/91/43/570029143.db2.gz	YHVHXJNXZQBYAQ-DNTJNYDQSA-N	-1	0	465.386	3.341	40	30		JFEBRM
COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCc1ccccc1C#N	ZINC000408918211	570076147	/nfs/dbraw/zinc/07/61/47/570076147.db2.gz	HQZTZLLXYZKDJP-VIZOYTHASA-N	-1	0	475.242	2.931	40	30		JFEBRM
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OCC(=O)[O-]	ZINC000408928844	570079210	/nfs/dbraw/zinc/07/92/10/570079210.db2.gz	FGIRGBIQKLXWPY-VNTGNJGSSA-N	-1	0	476.292	2.685	40	30		JFEBRM
N#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000408951873	570084224	/nfs/dbraw/zinc/08/42/24/570084224.db2.gz	MTTVOWZJRAEASR-RIYZIHGNSA-N	-1	0	470.235	2.747	40	30		JFEBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(C#N)cc1	ZINC000409145669	570146738	/nfs/dbraw/zinc/14/67/38/570146738.db2.gz	PGYZEVLSTXUNLB-UHFFFAOYSA-N	-1	0	456.252	2.658	40	30		JFEBRM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc([O-])c([N+](=O)[O-])c1	ZINC000261362208	570167539	/nfs/dbraw/zinc/16/75/39/570167539.db2.gz	CIBONUKINAKLFO-FQEVSTJZSA-O	-1	0	452.472	2.942	40	30		JFEBRM
COc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1	ZINC000408527922	570186468	/nfs/dbraw/zinc/18/64/68/570186468.db2.gz	AIMSEVLXCQTCPO-HNNXBMFYSA-N	-1	0	463.231	2.901	40	30		JFEBRM
N#Cc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408534477	570189522	/nfs/dbraw/zinc/18/95/22/570189522.db2.gz	MCMDKIYELNOBJI-AWEZNQCLSA-N	-1	0	458.215	2.764	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000059408882	195399002	/nfs/dbraw/zinc/39/90/02/195399002.db2.gz	YTQVCBMLJUWKIU-KUDSCCPGSA-N	-1	0	474.598	2.729	40	30		JFEBRM
N#CC(=NNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C(=O)Nc1ccccc1Cl	ZINC000102949711	130424207	/nfs/dbraw/zinc/42/42/07/130424207.db2.gz	DNAMINKYCPPJNR-YZSQISJMSA-N	-1	0	455.887	2.861	40	30		JFEBRM
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1	ZINC000054975217	569590359	/nfs/dbraw/zinc/59/03/59/569590359.db2.gz	IAWPXPJCELJACP-WOVYWWTOSA-N	-1	0	488.493	2.875	40	30		JFEBRM
C[C@@H](Nc1cc(N2CCN(/C(=N\[O-])c3nonc3N)CC2)ccc1[N+](=O)[O-])c1ccccc1	ZINC000100134341	569753524	/nfs/dbraw/zinc/75/35/24/569753524.db2.gz	JCZPNTFURVMDCW-YXHKKPSTSA-N	-1	0	452.475	2.691	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311015	569791573	/nfs/dbraw/zinc/79/15/73/569791573.db2.gz	BKXWTSNVPCYDNU-PLUUEUBPSA-N	-1	0	470.878	2.825	40	30		JFEBRM
CCCCOc1cccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101310402	569791494	/nfs/dbraw/zinc/79/14/94/569791494.db2.gz	FHSNKMUGSSOLDD-VCASGEJDSA-N	-1	0	454.570	2.722	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315800	569792646	/nfs/dbraw/zinc/79/26/46/569792646.db2.gz	JXCXJOFOHCPCSX-IEFMBFDVSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	ZINC000101316030	569792743	/nfs/dbraw/zinc/79/27/43/569792743.db2.gz	BRSJHMVOYNCGMB-YMGJWICHSA-N	-1	0	495.804	2.959	40	30		JFEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118917690	569863274	/nfs/dbraw/zinc/86/32/74/569863274.db2.gz	ZPIRFHWAOIDNJC-CZBPIEMNSA-N	-1	0	486.609	2.636	40	30		JFEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118917689	569863287	/nfs/dbraw/zinc/86/32/87/569863287.db2.gz	ZPIRFHWAOIDNJC-OAZPRAHLSA-N	-1	0	486.609	2.636	40	30		JFEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918917	569863515	/nfs/dbraw/zinc/86/35/15/569863515.db2.gz	QHCQNAGGXZTXNU-QKRNHHAASA-N	-1	0	498.620	2.733	40	30		JFEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCC(=O)[O-]	ZINC000118933354	569864017	/nfs/dbraw/zinc/86/40/17/569864017.db2.gz	JJBVOGSGZZMWRE-IACMZCRJSA-N	-1	0	476.566	2.587	40	30		JFEBRM
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	ZINC000408595004	569965871	/nfs/dbraw/zinc/96/58/71/569965871.db2.gz	VGHYIISQBMAYAG-VCHYOVAHSA-N	-1	0	467.434	2.888	40	30		JFEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408742280	570032593	/nfs/dbraw/zinc/03/25/93/570032593.db2.gz	QMQQZYHGODSFCO-OZOTYFBYSA-N	-1	0	462.831	2.618	40	30		JFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1	ZINC000408742486	570032687	/nfs/dbraw/zinc/03/26/87/570032687.db2.gz	RGULNSQCVXQWMX-FRSZACSASA-N	-1	0	462.285	2.819	40	30		JFEBRM
COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCC(=O)[O-]	ZINC000408750981	570034196	/nfs/dbraw/zinc/03/41/96/570034196.db2.gz	UYHMDFHMDGGDQE-FXBPXSCXSA-N	-1	0	472.195	2.512	40	30		JFEBRM
CC1N=NC(=S)N1N=Cc1cc(I)c([O-])c(I)c1	ZINC000408867153	570058434	/nfs/dbraw/zinc/05/84/34/570058434.db2.gz	JBQKNBMTODSYPT-YIXHJXPBSA-N	-1	0	486.076	2.672	40	30		JFEBRM
COc1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c1	ZINC000408528694	570186820	/nfs/dbraw/zinc/18/68/20/570186820.db2.gz	BSBCVAORBSJBKB-HNNXBMFYSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1ccccc1CNC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408531877	570188257	/nfs/dbraw/zinc/18/82/57/570188257.db2.gz	HKFCOYHGXKJCBI-SYZMQFJCSA-N	-1	0	477.258	2.770	40	30		JFEBRM
C#CCOc1c(I)cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OC	ZINC000409309657	570198897	/nfs/dbraw/zinc/19/88/97/570198897.db2.gz	KMSDQQNQCMSWNL-PLNGDYQASA-N	-1	0	469.191	2.592	40	30		JFEBRM
N#Cc1ccccc1COc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)[O-])C1=O	ZINC000408591690	570209315	/nfs/dbraw/zinc/20/93/15/570209315.db2.gz	JXWCELZVSYVEAF-LZYBPNLTSA-N	-1	0	456.252	2.877	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000012661548	195081079	/nfs/dbraw/zinc/08/10/79/195081079.db2.gz	WTEHIYJRQNEEGH-ADRJBNASSA-N	-1	0	475.582	2.772	40	30		JFEBRM
C=CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(I)c2)C(=O)NC1=S	ZINC000016138329	518829639	/nfs/dbraw/zinc/82/96/39/518829639.db2.gz	VCHWLCVVLSTGPI-YWEYNIOJSA-N	-1	0	493.120	2.572	40	30		JFEBRM
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2cccs2)c([O-])c1	ZINC000012490988	523535554	/nfs/dbraw/zinc/53/55/54/523535554.db2.gz	ZTPQBFHOFAVTBH-IJDCCNJMSA-N	-1	0	458.536	2.525	40	30		JFEBRM
O=C1Nc2ccccc2C1=N[N-]c1nc(Nc2cccc(Cl)c2)nc(N2CCOCC2)n1	ZINC000013602176	555530355	/nfs/dbraw/zinc/53/03/55/555530355.db2.gz	BYGKQJAUVFRDNE-UHFFFAOYSA-N	-1	0	450.890	2.874	40	30		JFEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1	ZINC000026117538	556247322	/nfs/dbraw/zinc/24/73/22/556247322.db2.gz	WFOFMEOKZSNPFE-UHFFFAOYSA-N	-1	0	475.592	2.598	40	30		JFEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000059485802	569605348	/nfs/dbraw/zinc/60/53/48/569605348.db2.gz	XTKJCJCPPRSNNR-OQFCKVKBSA-N	-1	0	462.587	2.635	40	30		JFEBRM
C[C@H](Nc1cc(N2CCN(/C(=N\[O-])c3nonc3N)CC2)ccc1[N+](=O)[O-])c1ccccc1	ZINC000100134338	569753529	/nfs/dbraw/zinc/75/35/29/569753529.db2.gz	JCZPNTFURVMDCW-CQEAMPFXSA-N	-1	0	452.475	2.691	40	30		JFEBRM
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1=O	ZINC000100538362	569764070	/nfs/dbraw/zinc/76/40/70/569764070.db2.gz	XAUSCESKNMSEHK-NHFJDJAPSA-N	-1	0	453.483	2.720	40	30		JFEBRM
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000101252392	569788105	/nfs/dbraw/zinc/78/81/05/569788105.db2.gz	HLDSFYHUBHTPNC-RDBACFOTSA-N	-1	0	488.493	2.875	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	ZINC000101303676	569790750	/nfs/dbraw/zinc/79/07/50/569790750.db2.gz	CNKIERHQWVSDPC-KCGNGEHDSA-N	-1	0	451.353	2.850	40	30		JFEBRM
Cc1cc(Br)cc(C)c1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101313123	569791850	/nfs/dbraw/zinc/79/18/50/569791850.db2.gz	VYQOWULXXAIKSN-AJEYVEAUSA-N	-1	0	475.386	2.532	40	30		JFEBRM
Cc1cc(Br)cc(C)c1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101313119	569791852	/nfs/dbraw/zinc/79/18/52/569791852.db2.gz	VYQOWULXXAIKSN-FJUFPVMVSA-N	-1	0	475.386	2.532	40	30		JFEBRM
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101313126	569792071	/nfs/dbraw/zinc/79/20/71/569792071.db2.gz	BWVHGFFFBRRXBY-KEGCWDNTSA-N	-1	0	489.413	2.922	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314411	569792532	/nfs/dbraw/zinc/79/25/32/569792532.db2.gz	RNWCVLJQWNGHCQ-IEFMBFDVSA-N	-1	0	451.353	2.850	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000118917707	569863275	/nfs/dbraw/zinc/86/32/75/569863275.db2.gz	UFLLAIAWPSWXOC-KFOQDOASSA-N	-1	0	489.613	2.518	40	30		JFEBRM
C[C@H](O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000118918930	569863513	/nfs/dbraw/zinc/86/35/13/569863513.db2.gz	OLTUSUQAQZSEMW-URHVOYMCSA-N	-1	0	462.587	2.633	40	30		JFEBRM
C[C@H](O)[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000118935038	569864078	/nfs/dbraw/zinc/86/40/78/569864078.db2.gz	OLTUSUQAQZSEMW-SLMJUHJNSA-N	-1	0	462.587	2.633	40	30		JFEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1	ZINC000224530139	569947394	/nfs/dbraw/zinc/94/73/94/569947394.db2.gz	QXAWLOFIJNYIQK-UHFFFAOYSA-N	-1	0	457.537	2.815	40	30		JFEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	ZINC000408800085	570045096	/nfs/dbraw/zinc/04/50/96/570045096.db2.gz	KHBDVSYYRIKIID-MHWRWJLKSA-N	-1	0	468.849	2.814	40	30		JFEBRM
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)S2)cc1[N+](=O)[O-]	ZINC000408991844	570094237	/nfs/dbraw/zinc/09/42/37/570094237.db2.gz	RFOORWXJWSBRAK-IUXPMGMMSA-N	-1	0	459.436	2.967	40	30		JFEBRM
CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(I)c1OCC(=O)[O-]	ZINC000409073479	570119227	/nfs/dbraw/zinc/11/92/27/570119227.db2.gz	PTIZCMJNMWFGLV-UFWORHAWSA-N	-1	0	486.222	2.903	40	30		JFEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3I)C2=O)cc1	ZINC000408529184	570187039	/nfs/dbraw/zinc/18/70/39/570187039.db2.gz	CJGJTNNYCINTSI-ZDUSSCGKSA-N	-1	0	463.231	2.901	40	30		JFEBRM
N#Cc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408534480	570189476	/nfs/dbraw/zinc/18/94/76/570189476.db2.gz	MCMDKIYELNOBJI-CQSZACIVSA-N	-1	0	458.215	2.764	40	30		JFEBRM
C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CC(=O)[O-])C2=O)cc1Br	ZINC000408590941	570209106	/nfs/dbraw/zinc/20/91/06/570209106.db2.gz	HIQSBWHMXJSVNI-WDZFZDKYSA-N	-1	0	460.078	2.754	40	30		JFEBRM
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccccc1C#N	ZINC000408592132	570209356	/nfs/dbraw/zinc/20/93/56/570209356.db2.gz	LEHOXRGZYIJTQJ-FRKPEAEDSA-N	-1	0	486.278	2.886	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000035361229	525350450	/nfs/dbraw/zinc/35/04/50/525350450.db2.gz	YTQVCBMLJUWKIU-LVVHOVGASA-N	-1	0	474.598	2.729	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000012478149	525350988	/nfs/dbraw/zinc/35/09/88/525350988.db2.gz	UFLLAIAWPSWXOC-FIXPDOHWSA-N	-1	0	489.613	2.518	40	30		JFEBRM
O=C([N-][C@@H]1CS(=O)(=O)C[C@H]1/N=C/c1ccc(Br)cc1)C(Cl)(Cl)Cl	ZINC000012174469	555934004	/nfs/dbraw/zinc/93/40/04/555934004.db2.gz	GKTZQQMPLGMDJG-CPMSVPNASA-N	-1	0	462.580	2.520	40	30		JFEBRM
O=[N+]([O-])c1cc(I)c([O-])c(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000017176735	556232132	/nfs/dbraw/zinc/23/21/32/556232132.db2.gz	NYEIMKJWTQNQBX-APSNUPSMSA-N	-1	0	481.655	2.871	40	30		JFEBRM
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000059485545	569605340	/nfs/dbraw/zinc/60/53/40/569605340.db2.gz	MAPFPOBNGDJZDM-OZZCGWOCSA-N	-1	0	460.571	2.843	40	30		JFEBRM
CCCCOc1cccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101310404	569791446	/nfs/dbraw/zinc/79/14/46/569791446.db2.gz	FHSNKMUGSSOLDD-XTPAXOCXSA-N	-1	0	454.570	2.722	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317480	569793080	/nfs/dbraw/zinc/79/30/80/569793080.db2.gz	WOBSIRWKUDNDAN-DGMLXKACSA-N	-1	0	474.560	2.732	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317487	569793091	/nfs/dbraw/zinc/79/30/91/569793091.db2.gz	WOBSIRWKUDNDAN-OEUUXRTASA-N	-1	0	474.560	2.732	40	30		JFEBRM
O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c([O-])c([N+](=O)[O-])c1	ZINC000103301061	569834621	/nfs/dbraw/zinc/83/46/21/569834621.db2.gz	ZCWAYSBKMWZKJA-BKUYFWCQSA-N	-1	0	471.478	2.820	40	30		JFEBRM
CCOC(=O)c1cc(N=C(C)c2c(=O)oc(C)cc2OC(=O)C(C(C)=O)=C([O-])C=C(C)O)[nH]n1	ZINC000103910754	569838951	/nfs/dbraw/zinc/83/89/51/569838951.db2.gz	IEYBENFFFGVMDZ-VSVLKDTJSA-N	-1	0	473.438	2.757	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000118918490	569863361	/nfs/dbraw/zinc/86/33/61/569863361.db2.gz	YTQVCBMLJUWKIU-GGPKYONZSA-N	-1	0	474.598	2.729	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000118918489	569863371	/nfs/dbraw/zinc/86/33/71/569863371.db2.gz	YTQVCBMLJUWKIU-MYIYBPDVSA-N	-1	0	474.598	2.729	40	30		JFEBRM
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1ccccc1C#N	ZINC000408596514	569966858	/nfs/dbraw/zinc/96/68/58/569966858.db2.gz	ZVMIAKUTLQALLH-OMCISZLKSA-N	-1	0	486.278	2.886	40	30		JFEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OC)cc2)C1=O	ZINC000408805255	570047191	/nfs/dbraw/zinc/04/71/91/570047191.db2.gz	FMCCVOKNWHDOLC-SFQUDFHCSA-N	-1	0	483.274	2.914	40	30		JFEBRM
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)NC1=S	ZINC000408902374	570069275	/nfs/dbraw/zinc/06/92/75/570069275.db2.gz	NGULPYMPFLJLRH-GZTJUZNOSA-N	-1	0	452.488	2.785	40	30		JFEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000409075625	570119800	/nfs/dbraw/zinc/11/98/00/570119800.db2.gz	SMDAXQWEYDRASK-UHFFFAOYSA-N	-1	0	470.503	2.639	40	30		JFEBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccccc2I)C1=O	ZINC000408532003	570188404	/nfs/dbraw/zinc/18/84/04/570188404.db2.gz	HUCSSSZNEJGSHK-LLVKDONJSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cccc(I)c2)C1=O	ZINC000408537988	570190917	/nfs/dbraw/zinc/19/09/17/570190917.db2.gz	YDPRSZVMKJNXJQ-CYBMUJFWSA-N	-1	0	463.231	2.901	40	30		JFEBRM
C=C1C[C@@H]2[C@@](C)(CC[C@H](C(C)(C)O)[C@@]2(C)CCC(=O)[O-])[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]12C	ZINC000035465875	518665145	/nfs/dbraw/zinc/66/51/45/518665145.db2.gz	ARHZXCIVYQVVOK-RFMSQVAGSA-N	-1	0	478.582	2.689	40	30	biogenic,in-vitro	JFEBRM
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000035880453	523942852	/nfs/dbraw/zinc/94/28/52/523942852.db2.gz	XZSIBNOTUHHFOF-BAXPTACRSA-N	-1	0	488.493	2.874	40	30		JFEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCCC(=O)[O-]	ZINC000017145706	525353415	/nfs/dbraw/zinc/35/34/15/525353415.db2.gz	JJBVOGSGZZMWRE-IFUCCISYSA-N	-1	0	476.566	2.587	40	30		JFEBRM
[O-]c1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCOCC2)n1	ZINC000016383220	526324890	/nfs/dbraw/zinc/32/48/90/526324890.db2.gz	CKEVVKVAIZZHOM-SRZZPIQSSA-N	-1	0	482.770	2.876	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	ZINC000016741092	527576727	/nfs/dbraw/zinc/57/67/27/527576727.db2.gz	RMCGGLUITZPNTN-BBVBSRCGSA-N	-1	0	450.460	2.562	40	30		JFEBRM
CCCCOc1cccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101310407	569791492	/nfs/dbraw/zinc/79/14/92/569791492.db2.gz	FHSNKMUGSSOLDD-PAMSCFNVSA-N	-1	0	454.570	2.722	40	30		JFEBRM
Cc1cc(Br)cc(C)c1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101313118	569791861	/nfs/dbraw/zinc/79/18/61/569791861.db2.gz	VYQOWULXXAIKSN-FEPXHYCRSA-N	-1	0	475.386	2.532	40	30		JFEBRM
COC(=O)[C@@H](C(=N[O-])C(=O)Nc1ccc(Br)cc1)c1nc2ccccc2[nH]c1=O	ZINC000104291653	569844790	/nfs/dbraw/zinc/84/47/90/569844790.db2.gz	ALKWUQDQXSIKRU-AEXIOTRNSA-N	-1	0	459.256	2.823	40	30		JFEBRM
C[C@@H](O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000118918932	569863486	/nfs/dbraw/zinc/86/34/86/569863486.db2.gz	OLTUSUQAQZSEMW-DGPOZMJZSA-N	-1	0	462.587	2.633	40	30		JFEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)[O-])[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118919406	569863544	/nfs/dbraw/zinc/86/35/44/569863544.db2.gz	ZPIRFHWAOIDNJC-VZOBDQCYSA-N	-1	0	486.609	2.636	40	30		JFEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@@H](O)C[C@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118934131	569864099	/nfs/dbraw/zinc/86/40/99/569864099.db2.gz	AKYJOMTULZVOCZ-UVCGQLOZSA-N	-1	0	486.609	2.895	40	30		JFEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118934133	569864102	/nfs/dbraw/zinc/86/41/02/569864102.db2.gz	AKYJOMTULZVOCZ-DWLMBTFHSA-N	-1	0	486.609	2.895	40	30		JFEBRM
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000138604890	569866001	/nfs/dbraw/zinc/86/60/01/569866001.db2.gz	HLDSFYHUBHTPNC-WOVYWWTOSA-N	-1	0	488.493	2.875	40	30		JFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](CCC(N)=O)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000217339616	569879943	/nfs/dbraw/zinc/87/99/43/569879943.db2.gz	UFLLAIAWPSWXOC-DEIVJBDPSA-N	-1	0	489.613	2.518	40	30		JFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC	ZINC000408800781	570045480	/nfs/dbraw/zinc/04/54/80/570045480.db2.gz	PJJFGXNOUIEVLO-XMHGGMMESA-N	-1	0	462.458	2.940	40	30		JFEBRM
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000409021887	570103302	/nfs/dbraw/zinc/10/33/02/570103302.db2.gz	DGTFAIUCHWNZSN-YBFXNURJSA-N	-1	0	479.489	2.727	40	30		JFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1O	ZINC000409074505	570119433	/nfs/dbraw/zinc/11/94/33/570119433.db2.gz	MICWHLBZAYBUMK-LDADJPATSA-N	-1	0	450.447	2.972	40	30		JFEBRM
COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(I)c1OCC(=O)[O-]	ZINC000409103116	570129101	/nfs/dbraw/zinc/12/91/01/570129101.db2.gz	AQOPJDHTLNXMNF-CNHKJKLMSA-N	-1	0	472.195	2.512	40	30		JFEBRM
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408531250	570188007	/nfs/dbraw/zinc/18/80/07/570188007.db2.gz	GOCAZCCZRQNFCT-ZDUSSCGKSA-N	-1	0	461.228	2.967	40	30		JFEBRM
CN(C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1	ZINC000408535384	570189843	/nfs/dbraw/zinc/18/98/43/570189843.db2.gz	NWHZRRWBYXXXTN-MRXNPFEDSA-N	-1	0	476.274	2.959	40	30		JFEBRM
CN(C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1	ZINC000408535383	570189856	/nfs/dbraw/zinc/18/98/56/570189856.db2.gz	NWHZRRWBYXXXTN-INIZCTEOSA-N	-1	0	476.274	2.959	40	30		JFEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)[O-]	ZINC000409299106	570196146	/nfs/dbraw/zinc/19/61/46/570196146.db2.gz	PJJSGLFRQONJOU-UHFFFAOYSA-N	-1	0	459.300	2.879	40	30		JFEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000409302908	570197230	/nfs/dbraw/zinc/19/72/30/570197230.db2.gz	HBYCWBSCUDKIML-UHFFFAOYSA-N	-1	0	475.255	2.975	40	30		JFEBRM
COc1ccc2[nH]cc(CCN=C(NC([O-])=CSc3nnc[nH]3)Nc3nc(C)cc(C)n3)c2c1	ZINC000018063609	556281935	/nfs/dbraw/zinc/28/19/35/556281935.db2.gz	LNVFLPCTMDJMBU-UHFFFAOYSA-N	-1	0	479.570	2.621	40	30		JFEBRM
C[C@H](CCC(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O	ZINC000255280514	560041543	/nfs/dbraw/zinc/04/15/43/560041543.db2.gz	XIMQDJNNBMWDIH-VHPIRQCPSA-N	-1	0	476.610	2.897	40	30	biogenic,in-vitro	JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000100937889	569776787	/nfs/dbraw/zinc/77/67/87/569776787.db2.gz	QSSVANJFJPZITM-ZUINKLJDSA-N	-1	0	450.460	2.562	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	ZINC000101303669	569790754	/nfs/dbraw/zinc/79/07/54/569790754.db2.gz	CNKIERHQWVSDPC-WYSVUXPWSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308711	569791180	/nfs/dbraw/zinc/79/11/80/569791180.db2.gz	QTVYTUWCFVJAQD-IVHAYALXSA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	ZINC000101311889	569791715	/nfs/dbraw/zinc/79/17/15/569791715.db2.gz	KLOXHDGYLYLAHP-REDRLGJASA-N	-1	0	451.353	2.850	40	30		JFEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316800	569792824	/nfs/dbraw/zinc/79/28/24/569792824.db2.gz	YUKNWTBUTJQVCX-UTKLWERWSA-N	-1	0	470.878	2.825	40	30		JFEBRM
CCN(CC)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319181	569793293	/nfs/dbraw/zinc/79/32/93/569793293.db2.gz	ZHXRJFXUVHROMU-IPCNLGOESA-N	-1	0	467.613	2.698	40	30		JFEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118934132	569864103	/nfs/dbraw/zinc/86/41/03/569864103.db2.gz	AKYJOMTULZVOCZ-NIGNJOMRSA-N	-1	0	486.609	2.895	40	30		JFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1I	ZINC000408692137	570015332	/nfs/dbraw/zinc/01/53/32/570015332.db2.gz	FDLVXPYSIJYRKX-GXDHUFHOSA-N	-1	0	464.259	2.708	40	30		JFEBRM
COc1ccc(CN=Nc2nc3nonc3[n-]c2=NNc2ccc(C)cc2)cc1Br	ZINC000408721043	570026698	/nfs/dbraw/zinc/02/66/98/570026698.db2.gz	IUCMLHQSIOPSRT-FBHDLOMBSA-N	-1	0	469.303	2.821	40	30		JFEBRM
O=[N+]([O-])c1cc(Br)cc(C=NNc2nc3nonc3nc2Nc2ccc(F)cc2)c1[O-]	ZINC000408721540	570026949	/nfs/dbraw/zinc/02/69/49/570026949.db2.gz	SHFRLOWLUDJONK-SCDVKCJHSA-N	-1	0	489.221	2.562	40	30		JFEBRM
O=C1Nc2ccc(Br)cc2C1=N[N-]c1nc(N2CCCC2)nc(N2CCCC2)n1	ZINC000409226763	570176083	/nfs/dbraw/zinc/17/60/83/570176083.db2.gz	WQWTTYSPNPQART-UHFFFAOYSA-N	-1	0	457.336	2.603	40	30		JFEBRM
COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408531419	570188057	/nfs/dbraw/zinc/18/80/57/570188057.db2.gz	GVRPHAOMZLEHJX-AWEZNQCLSA-N	-1	0	491.241	2.679	40	30		JFEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(I)cc3)C2=O)cc1	ZINC000408532079	570188393	/nfs/dbraw/zinc/18/83/93/570188393.db2.gz	IAQZPQXATGHDKS-OAHLLOKOSA-N	-1	0	463.231	2.901	40	30		JFEBRM
COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c1	ZINC000408535683	570189996	/nfs/dbraw/zinc/18/99/96/570189996.db2.gz	OKXGMEBUOUIXSR-AWEZNQCLSA-N	-1	0	493.257	2.910	40	30		JFEBRM
COc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408536942	570190645	/nfs/dbraw/zinc/19/06/45/570190645.db2.gz	UCARAVWEGFAGCL-ZDUSSCGKSA-N	-1	0	463.231	2.901	40	30		JFEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)[O-]	ZINC000409284447	570192165	/nfs/dbraw/zinc/19/21/65/570192165.db2.gz	UKYUBZFIGWDSIR-UHFFFAOYSA-N	-1	0	475.255	2.975	40	30		JFEBRM