smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@@]12C([O-])=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C=O	ZINC000039110545	290704519	/nfs/dbraw/zinc/70/45/19/290704519.db2.gz	GRBXNADBNJGZRK-JJNQBYDVSA-N	-1	0	486.605	3.869	40	30	biogenic,in-vitro	JHEBRM
C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OC	ZINC000012412699	518314631	/nfs/dbraw/zinc/31/46/31/518314631.db2.gz	GLMGWTMDSGCDBR-LICLKQGHSA-N	-1	0	469.291	3.974	40	30		JHEBRM
COc1ccc(NN=C(C#N)C(=O)NC2CCCCC2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1	ZINC000013148223	555348589	/nfs/dbraw/zinc/34/85/89/555348589.db2.gz	XODOCLFJBPYIFU-ZXVVBBHZSA-N	-1	0	489.985	3.890	40	30		JHEBRM
C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1OCC	ZINC000013362984	555387936	/nfs/dbraw/zinc/38/79/36/555387936.db2.gz	AGIGZOOJIUEXTL-JYRVWZFOSA-N	-1	0	458.355	3.698	40	30		JHEBRM
COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)ccc3C2=O)cc1	ZINC000100775639	569769753	/nfs/dbraw/zinc/76/97/53/569769753.db2.gz	HXCOEMVABKADOB-AKJJSLRDSA-N	-1	0	465.502	3.697	40	30		JHEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc1OC	ZINC000107746914	569857235	/nfs/dbraw/zinc/85/72/35/569857235.db2.gz	OKQSBYFCTQOUAS-GZTJUZNOSA-N	-1	0	454.935	3.754	40	30		JHEBRM
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCCSc3ccc(C)cc3)c(OC)c2)C1=O	ZINC000113830493	569862032	/nfs/dbraw/zinc/86/20/32/569862032.db2.gz	DYOYLTZJKBMDBB-RGEXLXHISA-N	-1	0	452.532	3.823	40	30		JHEBRM
CC(C)[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-]	ZINC000118918781	569863522	/nfs/dbraw/zinc/86/35/22/569863522.db2.gz	LTZTXAMQQZBEQH-GXFOVTQPSA-N	-1	0	460.615	3.908	40	30		JHEBRM
CCCOC(=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	ZINC000138621952	569866061	/nfs/dbraw/zinc/86/60/61/569866061.db2.gz	DAAMAGMFLCQUQU-WOVYWWTOSA-N	-1	0	477.941	3.620	40	30		JHEBRM
C=CCOc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1	ZINC000223662245	569919330	/nfs/dbraw/zinc/91/93/30/569919330.db2.gz	AEQYVPPSEKWPDW-UHFFFAOYSA-N	-1	0	450.929	3.809	40	30		JHEBRM
COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCC#N)c(OC)c3)C(=O)[O-])o2)c1	ZINC000408634324	569985077	/nfs/dbraw/zinc/98/50/77/569985077.db2.gz	UKHYPZCGCZJIIU-OCKHKDLRSA-N	-1	0	469.475	3.883	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(I)c1	ZINC000408740036	570031781	/nfs/dbraw/zinc/03/17/81/570031781.db2.gz	CPDZNHXRJAKZPJ-IEEVUCOHSA-N	-1	0	483.718	3.711	40	30		JHEBRM
CCOC(=O)c1c(C)c(C)sc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O	ZINC000408742673	570032679	/nfs/dbraw/zinc/03/26/79/570032679.db2.gz	RZOWBMUVPKKRCL-BMZJSHLCSA-N	-1	0	463.968	3.961	40	30		JHEBRM
Cc1ccc(N2C(=O)C(=CNc3ccc(I)cc3C)C(=O)[N-]C2=S)cc1	ZINC000408763931	570037579	/nfs/dbraw/zinc/03/75/79/570037579.db2.gz	GMKHYQVXFJSUKG-SBUZPKSBSA-N	-1	0	477.327	3.674	40	30		JHEBRM
CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OCC	ZINC000408790437	570043841	/nfs/dbraw/zinc/04/38/41/570043841.db2.gz	WEOHBMUPCJJQNT-BJYWAJGPSA-N	-1	0	484.530	3.959	40	30		JHEBRM
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCC(=O)OC	ZINC000408798583	570044756	/nfs/dbraw/zinc/04/47/56/570044756.db2.gz	WBKQPSZTAKFCHA-OBVMKBCJSA-N	-1	0	470.503	3.569	40	30		JHEBRM
CCN1C(=O)/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1	ZINC000408905828	570070680	/nfs/dbraw/zinc/07/06/80/570070680.db2.gz	FIJLSWJZXKTBJX-XVURBDKZSA-N	-1	0	457.464	3.720	40	30		JHEBRM
CCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(N2CCOCC2)cc1	ZINC000408961137	570085984	/nfs/dbraw/zinc/08/59/84/570085984.db2.gz	AKNPEZBUMNVXCR-HNNYNVTISA-N	-1	0	454.508	3.761	40	30		JHEBRM
COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)[O-])S2)cc1	ZINC000408965771	570087341	/nfs/dbraw/zinc/08/73/41/570087341.db2.gz	LVWKIHVRGAYUGW-CXUHLZMHSA-N	-1	0	463.309	3.813	40	30		JHEBRM
C#CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC	ZINC000408983274	570091310	/nfs/dbraw/zinc/09/13/10/570091310.db2.gz	LBPRUSGPALAHAJ-NVNXTCNLSA-N	-1	0	459.285	3.989	40	30		JHEBRM
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC#N)c(OC)c3)C2=O)cc1	ZINC000408984899	570091966	/nfs/dbraw/zinc/09/19/66/570091966.db2.gz	UEUHOUOWJIMQHR-YBEGLDIGSA-N	-1	0	484.306	3.589	40	30		JHEBRM
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1	ZINC000409056742	570112114	/nfs/dbraw/zinc/11/21/14/570112114.db2.gz	NOKFGHGDFHSEPL-CUFOLSQRSA-N	-1	0	454.504	3.951	40	30		JHEBRM
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)ccc1OCC(=O)OC	ZINC000409057711	570112542	/nfs/dbraw/zinc/11/25/42/570112542.db2.gz	HTYZGLKFKSEIFH-ZMRUXAQUSA-N	-1	0	484.530	3.959	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OC	ZINC000409064085	570115665	/nfs/dbraw/zinc/11/56/65/570115665.db2.gz	GCVSXIMFYYKGND-XSFVSMFZSA-N	-1	0	450.491	3.888	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1Br	ZINC000408534881	570189619	/nfs/dbraw/zinc/18/96/19/570189619.db2.gz	MUDAGIMQLHIVIZ-LBPRGKRZSA-N	-1	0	465.101	3.813	40	30		JHEBRM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccccc3C)C1=O)CCCC2	ZINC000408529374	570187155	/nfs/dbraw/zinc/18/71/55/570187155.db2.gz	CTRNQKSAFRMSMF-OAHLLOKOSA-N	-1	0	453.520	3.714	40	30		JHEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)c1	ZINC000408531359	570188050	/nfs/dbraw/zinc/18/80/50/570188050.db2.gz	GUECJRPHJWJUHM-CYBMUJFWSA-N	-1	0	450.676	3.713	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1Br	ZINC000408534880	570189617	/nfs/dbraw/zinc/18/96/17/570189617.db2.gz	MUDAGIMQLHIVIZ-GFCCVEGCSA-N	-1	0	465.101	3.813	40	30		JHEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408536531	570190433	/nfs/dbraw/zinc/19/04/33/570190433.db2.gz	RTGXJGDAOZFOMY-ZDUSSCGKSA-N	-1	0	495.127	3.822	40	30		JHEBRM
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000409297098	570195688	/nfs/dbraw/zinc/19/56/88/570195688.db2.gz	JUOBNEKMRLADJH-LBPRGKRZSA-N	-1	0	474.311	3.600	40	30		JHEBRM
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)[O-]	ZINC000409302797	570197254	/nfs/dbraw/zinc/19/72/54/570197254.db2.gz	KRWRQQBZNSUPIB-UHFFFAOYSA-N	-1	0	489.282	3.536	40	30		JHEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000409327186	570202536	/nfs/dbraw/zinc/20/25/36/570202536.db2.gz	QVYYTDJUAMONEG-UHFFFAOYSA-N	-1	0	461.272	3.616	40	30		JHEBRM
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	ZINC000016195336	518317846	/nfs/dbraw/zinc/31/78/46/518317846.db2.gz	CDEUYOHWKUNUHD-DHDCSXOGSA-N	-1	0	455.810	3.776	40	30		JHEBRM
CCC(=O)O[C@]1(C(=O)[S-])[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000022001488	521232242	/nfs/dbraw/zinc/23/22/42/521232242.db2.gz	QGESYFOFLPJDJW-CQRCZTONSA-N	-1	0	468.562	3.700	40	30	in-vitro	JHEBRM
COC(=O)c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2OC)cc1	ZINC000009097063	521937359	/nfs/dbraw/zinc/93/73/59/521937359.db2.gz	UFOPPBGPYXEXFS-OEAKJJBVSA-N	-1	0	484.490	3.637	40	30		JHEBRM
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000001131076	553914423	/nfs/dbraw/zinc/91/44/23/553914423.db2.gz	FEIKXXBNXGLLGN-ZPDQPEGFSA-N	-1	0	467.478	3.930	40	30		JHEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1	ZINC000026118895	556248334	/nfs/dbraw/zinc/24/83/34/556248334.db2.gz	FODSAQWDZSRHJU-UHFFFAOYSA-N	-1	0	487.647	3.997	40	30		JHEBRM
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c([O-])c([N+](=O)[O-])c1	ZINC000018272415	556318377	/nfs/dbraw/zinc/31/83/77/556318377.db2.gz	IUFOPLJAKIEFJG-NWAJEPAYSA-N	-1	0	469.453	3.535	40	30		JHEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000059485583	569605268	/nfs/dbraw/zinc/60/52/68/569605268.db2.gz	HQERXKITKAPPQZ-NGULETDZSA-N	-1	0	484.637	3.912	40	30		JHEBRM
CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1ccc(Br)cc1	ZINC000101578593	569801489	/nfs/dbraw/zinc/80/14/89/569801489.db2.gz	UCNAMCDSNUKDNE-BIDVBJRCSA-N	-1	0	462.325	3.737	40	30		JHEBRM
CCOc1cc([N+](=O)[O-])cc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1[O-]	ZINC000408724886	570027899	/nfs/dbraw/zinc/02/78/99/570027899.db2.gz	BZIOUCPFBWGZQQ-MFKUBSTISA-N	-1	0	486.492	3.661	40	30		JHEBRM
O=C([O-])COc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1	ZINC000408749420	570033578	/nfs/dbraw/zinc/03/35/78/570033578.db2.gz	OKKNZUYCHNPRLC-OQLLNIDSSA-N	-1	0	480.283	3.646	40	30		JHEBRM
O=C([O-])COc1ccccc1/C=C1/SC(=Nc2ccc(I)cc2)NC1=O	ZINC000408749760	570033704	/nfs/dbraw/zinc/03/37/04/570033704.db2.gz	TVMLRYNJCXJJRU-OQLLNIDSSA-N	-1	0	480.283	3.646	40	30		JHEBRM
Cc1ccc(N2C(=O)C(=CNc3ccc(I)cc3C)C(=O)[N-]C2=S)cc1	ZINC000408763930	570037605	/nfs/dbraw/zinc/03/76/05/570037605.db2.gz	GMKHYQVXFJSUKG-LKKXKRCMSA-N	-1	0	477.327	3.674	40	30		JHEBRM
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	ZINC000408796624	570044563	/nfs/dbraw/zinc/04/45/63/570044563.db2.gz	AZOFKSPPTPBXKI-QGOAFFKASA-N	-1	0	454.866	3.748	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br	ZINC000408814403	570050008	/nfs/dbraw/zinc/05/00/08/570050008.db2.gz	PJMQGXMOSQRWED-GZTJUZNOSA-N	-1	0	453.292	3.744	40	30		JHEBRM
O=C([O-])COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1Br	ZINC000408866366	570058183	/nfs/dbraw/zinc/05/81/83/570058183.db2.gz	FGQYIFIDAABBBC-NVNXTCNLSA-N	-1	0	451.273	3.943	40	30		JHEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OCC	ZINC000408901393	570068684	/nfs/dbraw/zinc/06/86/84/570068684.db2.gz	XSQZVCGNPFVSOJ-PGMHBOJBSA-N	-1	0	462.502	3.943	40	30		JHEBRM
CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCC(=O)[O-]	ZINC000408931604	570080146	/nfs/dbraw/zinc/08/01/46/570080146.db2.gz	NUUSQZSJSDASLH-YDZHTSKRSA-N	-1	0	463.328	3.898	40	30		JHEBRM
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)NC2=O)cc1OC	ZINC000408986717	570092609	/nfs/dbraw/zinc/09/26/09/570092609.db2.gz	DCUOZENJBAHRPC-NVMNQCDNSA-N	-1	0	490.921	3.880	40	30		JHEBRM
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)c(Br)c3)C2=O)cc1	ZINC000408986887	570092633	/nfs/dbraw/zinc/09/26/33/570092633.db2.gz	NOEVDPYAAWWQSA-WJDWOHSUSA-N	-1	0	454.280	3.580	40	30		JHEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC#N	ZINC000408990133	570093637	/nfs/dbraw/zinc/09/36/37/570093637.db2.gz	MTTJXKKTNQRGCD-QNGOZBTKSA-N	-1	0	459.502	3.945	40	30		JHEBRM
CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)[O-]	ZINC000409045611	570108634	/nfs/dbraw/zinc/10/86/34/570108634.db2.gz	ZVFPZBJMZRAFNB-DJKKODMXSA-N	-1	0	470.219	3.812	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCCC	ZINC000409068865	570117463	/nfs/dbraw/zinc/11/74/63/570117463.db2.gz	JRFRCBLFSGVVEA-XSFVSMFZSA-N	-1	0	450.491	3.975	40	30		JHEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OCC)c1OCc1ccc(Br)cc1	ZINC000409068820	570117477	/nfs/dbraw/zinc/11/74/77/570117477.db2.gz	ITXCWVSEHDXHIS-UHFFFAOYSA-N	-1	0	485.334	3.905	40	30		JHEBRM
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O	ZINC000409131860	570140483	/nfs/dbraw/zinc/14/04/83/570140483.db2.gz	PFRYXWXTZCZQFI-LICLKQGHSA-N	-1	0	487.306	3.814	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(I)cc1	ZINC000408528126	570186728	/nfs/dbraw/zinc/18/67/28/570186728.db2.gz	AXAPDMQNKAWNHA-AWEZNQCLSA-N	-1	0	467.650	3.546	40	30		JHEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC	ZINC000409141299	570144706	/nfs/dbraw/zinc/14/47/06/570144706.db2.gz	UZOAMEDBHRJOGT-CPNJWEJPSA-N	-1	0	480.517	3.719	40	30		JHEBRM
C[C@H](CCC(=O)[O-])[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O	ZINC000257641827	570154112	/nfs/dbraw/zinc/15/41/12/570154112.db2.gz	YBGBNHHXOJXFNM-BTAKJAPFSA-N	-1	0	460.611	3.926	40	30	endogenous,in-man	JHEBRM
COc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Br)cc3)c(C#N)c2=O)cc1	ZINC000409195757	570163421	/nfs/dbraw/zinc/16/34/21/570163421.db2.gz	KRPWCNILKSZELT-WCIBSUBMSA-N	-1	0	452.264	3.744	40	30		JHEBRM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(C)c3)C1=O)CCCC2	ZINC000408538174	570191001	/nfs/dbraw/zinc/19/10/01/570191001.db2.gz	YYNDVGVZXPFMSE-INIZCTEOSA-N	-1	0	453.520	3.714	40	30		JHEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)[O-]	ZINC000409317783	570200574	/nfs/dbraw/zinc/20/05/74/570200574.db2.gz	VTCGXMNYALCWFX-UHFFFAOYSA-N	-1	0	487.354	3.523	40	30		JHEBRM
N#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1I	ZINC000059135183	195389667	/nfs/dbraw/zinc/38/96/67/195389667.db2.gz	IFNKFINWBMRUAO-NTEUORMPSA-N	-1	0	491.216	3.839	40	30		JHEBRM
C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC	ZINC000015012481	519001216	/nfs/dbraw/zinc/00/12/16/519001216.db2.gz	GYXXUOARSYDNFH-DHDCSXOGSA-N	-1	0	475.270	3.828	40	30		JHEBRM
CCN1C(=O)C(=Cc2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)C(=O)C1Nc1ccc(Cl)cc1	ZINC000016681423	521510990	/nfs/dbraw/zinc/51/09/90/521510990.db2.gz	IFAIVRQPMKMSRK-CNJWZBGJSA-N	-1	0	458.898	3.537	40	30		JHEBRM
CN(C)c1nc(=NN=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)nc(NCc2ccccc2)[nH]1	ZINC000006878732	522330765	/nfs/dbraw/zinc/33/07/65/522330765.db2.gz	KEHPGGVHNWHXHC-CVKSISIWSA-N	-1	0	457.494	3.954	40	30		JHEBRM
CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=Cc2ccccc2OCC#N)C1=O	ZINC000016161215	523745464	/nfs/dbraw/zinc/74/54/64/523745464.db2.gz	YGDVIFOZSAGSMI-FOWTUZBSSA-N	-1	0	454.280	3.580	40	30		JHEBRM
COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(NC(C)=O)cc2)c([N+](=O)[O-])c1	ZINC000009613170	524646631	/nfs/dbraw/zinc/64/66/31/524646631.db2.gz	BWCIRQQIELYCER-OEAKJJBVSA-N	-1	0	483.506	3.809	40	30		JHEBRM
COc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3[O-])nc(NCc3ccco3)[nH]2)cc1	ZINC000036237454	524719734	/nfs/dbraw/zinc/71/97/34/524719734.db2.gz	KJWHNJQPQUPCPP-WYMPLXKRSA-N	-1	0	476.453	3.889	40	30		JHEBRM
O=C([O-])[C@@H]1[C@@H](C(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)[C@H]2CC[C@@H]1O2	ZINC000020428822	526293858	/nfs/dbraw/zinc/29/38/58/526293858.db2.gz	PNDFPVGRNVNZMO-RFGFWPKPSA-N	-1	0	489.340	3.724	40	30		JHEBRM
[O-]c1c(I)cc(I)cc1/C=N\N=C/c1ccco1	ZINC000008637385	526331445	/nfs/dbraw/zinc/33/14/45/526331445.db2.gz	OSPLYYWMKLKNQD-JYNHMFOOSA-N	-1	0	466.016	3.647	40	30		JHEBRM
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1	ZINC000035898172	526336550	/nfs/dbraw/zinc/33/65/50/526336550.db2.gz	PNDFPVGRNVNZMO-RQJABVFESA-N	-1	0	489.340	3.724	40	30		JHEBRM
COc1ccc(OC)c(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2[N+](=O)[O-])c1	ZINC000009096764	554895113	/nfs/dbraw/zinc/89/51/13/554895113.db2.gz	ZUIIZUGUWCRGOV-OEAKJJBVSA-N	-1	0	486.506	3.867	40	30		JHEBRM
COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000009096910	554895529	/nfs/dbraw/zinc/89/55/29/554895529.db2.gz	RMEXTVMKACMDPF-FYJGNVAPSA-N	-1	0	471.451	3.758	40	30		JHEBRM
COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c([O-])c([N+](=O)[O-])c1	ZINC000014408106	555808969	/nfs/dbraw/zinc/80/89/69/555808969.db2.gz	IUFOPLJAKIEFJG-UUKODJQCSA-N	-1	0	469.453	3.535	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc2cccnc21	ZINC000408744068	570033066	/nfs/dbraw/zinc/03/30/66/570033066.db2.gz	YOBVSMHRXWOLBD-QHBIDGPYSA-N	-1	0	453.321	3.764	40	30		JHEBRM
CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Cl)c1OCC(=O)[O-]	ZINC000408797240	570044697	/nfs/dbraw/zinc/04/46/97/570044697.db2.gz	QXFRIXRKMKCKRQ-FQEVSTJZSA-N	-1	0	483.904	3.944	40	30		JHEBRM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	ZINC000408801869	570046021	/nfs/dbraw/zinc/04/60/21/570046021.db2.gz	WEQSKGHVKRQHBB-MHWRWJLKSA-N	-1	0	487.306	3.785	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OC	ZINC000408801853	570046033	/nfs/dbraw/zinc/04/60/33/570046033.db2.gz	VZHRUGGHLMVNQQ-XQNSMLJCSA-N	-1	0	482.492	3.953	40	30		JHEBRM
C=CCN1C(=O)/C(=C/c2c(OCc3ccc(C(=O)[O-])cc3)ccc3ccccc32)C(=O)NC1=S	ZINC000408902243	570069277	/nfs/dbraw/zinc/06/92/77/570069277.db2.gz	MKFLXPGBWGQXOC-KGENOOAVSA-N	-1	0	472.522	3.930	40	30		JHEBRM
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(OCC#N)cc3Br)C2=O)cc1	ZINC000408984866	570092024	/nfs/dbraw/zinc/09/20/24/570092024.db2.gz	TYEJVEQEBDNUPO-YBEGLDIGSA-N	-1	0	484.306	3.589	40	30		JHEBRM
CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-]	ZINC000409042780	570107912	/nfs/dbraw/zinc/10/79/12/570107912.db2.gz	XSDZOTAUOWOODN-UHFFFAOYSA-N	-1	0	456.495	3.759	40	30		JHEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)c1	ZINC000408537012	570190616	/nfs/dbraw/zinc/19/06/16/570190616.db2.gz	UINBATHIULDKMQ-ZDUSSCGKSA-N	-1	0	450.676	3.713	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000409305777	570197965	/nfs/dbraw/zinc/19/79/65/570197965.db2.gz	NLXFCNOBQGKDMR-UHFFFAOYSA-N	-1	0	482.088	3.726	40	30		JHEBRM
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000059139997	195393025	/nfs/dbraw/zinc/39/30/25/195393025.db2.gz	CSYRXZUJQVWEAX-UHFFFAOYSA-N	-1	0	494.569	3.690	40	30		JHEBRM
C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC	ZINC000016688406	519004699	/nfs/dbraw/zinc/00/46/99/519004699.db2.gz	IHTRBAREVYAPHN-BOPFTXTBSA-N	-1	0	484.892	3.757	40	30		JHEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC	ZINC000015012510	519124500	/nfs/dbraw/zinc/12/45/00/519124500.db2.gz	DPNFICLGFJWILK-BOPFTXTBSA-N	-1	0	471.307	3.861	40	30		JHEBRM
COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1	ZINC000009613281	524644388	/nfs/dbraw/zinc/64/43/88/524644388.db2.gz	ITQONOIHQXDGAA-OEAKJJBVSA-N	-1	0	486.506	3.867	40	30		JHEBRM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000009010222	527578447	/nfs/dbraw/zinc/57/84/47/527578447.db2.gz	SCABQMVPPIGGQE-FQEVSTJZSA-N	-1	0	483.433	3.726	40	30		JHEBRM
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N=S(=O)([O-])c1ccccc1)CC2	ZINC000008828132	554718107	/nfs/dbraw/zinc/71/81/07/554718107.db2.gz	SPVSCSFKYYSZCM-HSZRJFAPSA-N	-1	0	452.532	3.954	40	30		JHEBRM
CC(C)(C)COS(=O)(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000098044659	569749804	/nfs/dbraw/zinc/74/98/04/569749804.db2.gz	TYNFNWKIJOXRLL-OAQYLSRUSA-N	-1	0	475.563	3.761	40	30		JHEBRM
CN1C(=O)/C(=C/c2ccc(I)o2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100927257	569776140	/nfs/dbraw/zinc/77/61/40/569776140.db2.gz	UDSNWAJOPAABBC-QKQCCSLKSA-N	-1	0	454.245	3.816	40	30		JHEBRM
COC(=O)[C@@H](Cc1nc2ccc(Cl)cc2[nH]c1=O)C(=N[O-])C(=O)Nc1cccc(Cl)c1C	ZINC000104291737	569844803	/nfs/dbraw/zinc/84/48/03/569844803.db2.gz	NBNCDUOTPUPHKN-OFBRZPMESA-N	-1	0	477.304	3.751	40	30		JHEBRM
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](CS)C(=O)[O-]	ZINC000118918874	569863532	/nfs/dbraw/zinc/86/35/32/569863532.db2.gz	RMDHGXDQIQAJFN-SAHKLXHQSA-N	-1	0	491.650	3.710	40	30		JHEBRM
Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1	ZINC000408594177	569965418	/nfs/dbraw/zinc/96/54/18/569965418.db2.gz	SSFOLOBPIZNIFA-FSJBWODESA-N	-1	0	470.485	3.522	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1Br	ZINC000408741553	570032344	/nfs/dbraw/zinc/03/23/44/570032344.db2.gz	MSMGZUOFPRAHMA-IDTCLIEOSA-N	-1	0	481.169	3.978	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br	ZINC000408771184	570038881	/nfs/dbraw/zinc/03/88/81/570038881.db2.gz	DTRMTMLDMVXBRM-GZTJUZNOSA-N	-1	0	453.292	3.744	40	30		JHEBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC#N	ZINC000408772418	570039140	/nfs/dbraw/zinc/03/91/40/570039140.db2.gz	OXZXIILYHIQFIU-OQLLNIDSSA-N	-1	0	460.273	3.961	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc1Br	ZINC000408797971	570044822	/nfs/dbraw/zinc/04/48/22/570044822.db2.gz	HJWZKYMBAGJLRM-LFIBNONCSA-N	-1	0	453.292	3.744	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc1OC	ZINC000408798978	570044915	/nfs/dbraw/zinc/04/49/15/570044915.db2.gz	JNIYCEKDVLZZKQ-MHWRWJLKSA-N	-1	0	483.318	3.753	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O	ZINC000408802945	570046366	/nfs/dbraw/zinc/04/63/66/570046366.db2.gz	JKDQCBXNVIAMTR-LDADJPATSA-N	-1	0	453.292	3.744	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC(=O)OCC	ZINC000408843140	570054000	/nfs/dbraw/zinc/05/40/00/570054000.db2.gz	DOTPYJZVTPKSEP-FYJGNVAPSA-N	-1	0	492.528	3.649	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OC	ZINC000408856654	570056687	/nfs/dbraw/zinc/05/66/87/570056687.db2.gz	KLTZYXUMFGPHDM-OVCLIPMQSA-N	-1	0	485.290	3.581	40	30		JHEBRM
O=C([O-])COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O	ZINC000408964789	570087121	/nfs/dbraw/zinc/08/71/21/570087121.db2.gz	SFDKVMLZTHFINN-OVCLIPMQSA-N	-1	0	451.273	3.943	40	30		JHEBRM
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc([N+](=O)[O-])cc(OCC)c2[O-])C1=O	ZINC000409052872	570110548	/nfs/dbraw/zinc/11/05/48/570110548.db2.gz	BBXZSVNHQGWYFN-BOPFTXTBSA-N	-1	0	484.486	3.561	40	30		JHEBRM
CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000409055453	570111478	/nfs/dbraw/zinc/11/14/78/570111478.db2.gz	BZVZOKLJLKQTOZ-PTCVCPFRSA-N	-1	0	470.503	3.569	40	30		JHEBRM
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC	ZINC000409058632	570113070	/nfs/dbraw/zinc/11/30/70/570113070.db2.gz	UITYRJWXHIDXMW-CDYFAGBUSA-N	-1	0	470.503	3.569	40	30		JHEBRM
COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409186773	570160743	/nfs/dbraw/zinc/16/07/43/570160743.db2.gz	HRFILTSVDCAGBX-ZVHZXABRSA-N	-1	0	454.504	3.593	40	30		JHEBRM
CC(C)/N=C1\S/C(=C/c2ccc(OCC(=O)[O-])c(I)c2)C(=O)N1C(C)C	ZINC000409199227	570164608	/nfs/dbraw/zinc/16/46/08/570164608.db2.gz	AEAAJNOWIBYHRA-JUDSMDKYSA-N	-1	0	488.347	3.844	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1I	ZINC000408535260	570189848	/nfs/dbraw/zinc/18/98/48/570189848.db2.gz	NIQUDMCPCLZCNH-LBPRGKRZSA-N	-1	0	467.650	3.546	40	30		JHEBRM
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000015304317	520786333	/nfs/dbraw/zinc/78/63/33/520786333.db2.gz	FEIKXXBNXGLLGN-VTOVKPRRSA-N	-1	0	467.478	3.930	40	30		JHEBRM
COCCN1C(=O)/C(=C\c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)S/C1=N\c1ccccc1	ZINC000009261395	523786969	/nfs/dbraw/zinc/78/69/69/523786969.db2.gz	DBBRYIRKIUNCCD-VRJWKODNSA-N	-1	0	456.520	3.798	40	30		JHEBRM
COCCN1C(=O)/C(=C\c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)S/C1=N\c1ccccc1	ZINC000009261392	523787084	/nfs/dbraw/zinc/78/70/84/523787084.db2.gz	DBBRYIRKIUNCCD-CMJDFKSBSA-N	-1	0	456.520	3.798	40	30		JHEBRM
COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)ccc3C2=O)c(OC)c1	ZINC000100774915	569769589	/nfs/dbraw/zinc/76/95/89/569769589.db2.gz	QEFPIRRWQMNCNT-YXMPVBMLSA-N	-1	0	495.528	3.706	40	30		JHEBRM
CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000101633332	569802167	/nfs/dbraw/zinc/80/21/67/569802167.db2.gz	WTVXIJJHMBNUMZ-CUNLUVCHSA-N	-1	0	473.507	3.958	40	30		JHEBRM
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-]	ZINC000118918844	569863531	/nfs/dbraw/zinc/86/35/31/569863531.db2.gz	WHJLNJKELQXEJE-FVFXTDGFSA-N	-1	0	459.583	3.800	40	30		JHEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1	ZINC000225742740	570019181	/nfs/dbraw/zinc/01/91/81/570019181.db2.gz	XYZQANGOZXNUMN-UHFFFAOYSA-N	-1	0	479.583	3.828	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1I	ZINC000408742152	570032564	/nfs/dbraw/zinc/03/25/64/570032564.db2.gz	PRHNMCROJOLASY-AHURVMIPSA-N	-1	0	483.718	3.711	40	30		JHEBRM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OC	ZINC000408742217	570032570	/nfs/dbraw/zinc/03/25/70/570032570.db2.gz	VHPIRLFLLXQKFY-MHWRWJLKSA-N	-1	0	471.307	3.997	40	30		JHEBRM
CCOC(=O)c1c(C)c(C)sc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O	ZINC000408742680	570032732	/nfs/dbraw/zinc/03/27/32/570032732.db2.gz	RZOWBMUVPKKRCL-DKNGMTOASA-N	-1	0	463.968	3.961	40	30		JHEBRM
O=C([O-])COc1cccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)c1	ZINC000408748266	570033191	/nfs/dbraw/zinc/03/31/91/570033191.db2.gz	BAIJYXRMIZHGMV-VIZOYTHASA-N	-1	0	478.280	3.712	40	30		JHEBRM
CCc1ccc(N=C2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3O)S2)cc1	ZINC000408759976	570036574	/nfs/dbraw/zinc/03/65/74/570036574.db2.gz	PIMZYJGWXQNGSI-LPGQDOADSA-N	-1	0	478.599	3.664	40	30		JHEBRM
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)[O-])c(Br)c1	ZINC000408792888	570044230	/nfs/dbraw/zinc/04/42/30/570044230.db2.gz	BVGKYJYEHIKPOY-IBGZPJMESA-N	-1	0	484.302	3.654	40	30		JHEBRM
C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O	ZINC000408797739	570044667	/nfs/dbraw/zinc/04/46/67/570044667.db2.gz	CSCDJVXVGDYTLQ-HAVVHWLPSA-N	-1	0	452.466	3.944	40	30		JHEBRM
C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1OC	ZINC000408913512	570074162	/nfs/dbraw/zinc/07/41/62/570074162.db2.gz	LLTHRECFYIPTPC-OVCLIPMQSA-N	-1	0	475.270	3.828	40	30		JHEBRM
O=C([O-])c1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)cc1	ZINC000408992809	570094652	/nfs/dbraw/zinc/09/46/52/570094652.db2.gz	SWCSDQNGFXZOGF-ATVHPVEESA-N	-1	0	490.526	3.996	40	30		JHEBRM
C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	ZINC000409070658	570118101	/nfs/dbraw/zinc/11/81/01/570118101.db2.gz	DKGFSNQLSWXCPI-DEDYPNTBSA-N	-1	0	477.473	3.953	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3OC)C2=O)cc(OCC)c1OC	ZINC000409103977	570129488	/nfs/dbraw/zinc/12/94/88/570129488.db2.gz	ZZJYQHPYLKYBPA-LDADJPATSA-N	-1	0	482.558	3.671	40	30		JHEBRM
COc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2ccc(Br)cc2)c(C#N)c1=O	ZINC000409204890	570166913	/nfs/dbraw/zinc/16/69/13/570166913.db2.gz	DCTQNXBRXIZKEM-FLIBITNWSA-N	-1	0	452.264	3.744	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccccc1Cl	ZINC000408531307	570187917	/nfs/dbraw/zinc/18/79/17/570187917.db2.gz	GRCJVBBLVJGZGS-GFCCVEGCSA-N	-1	0	467.650	3.546	40	30		JHEBRM
CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)ccc1O[C@@H](C)C(=O)[O-]	ZINC000409287712	570193004	/nfs/dbraw/zinc/19/30/04/570193004.db2.gz	YIQCOUOZPWOUAR-ZDUSSCGKSA-N	-1	0	488.338	3.854	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)[O-]	ZINC000409288105	570193125	/nfs/dbraw/zinc/19/31/25/570193125.db2.gz	CTXGNXLKKALDHS-UHFFFAOYSA-N	-1	0	464.703	3.720	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c([O-])c([N+](=O)[O-])c1	ZINC000409299356	570196249	/nfs/dbraw/zinc/19/62/49/570196249.db2.gz	ZMRZPTPPHYLRGL-UHFFFAOYSA-N	-1	0	482.088	3.726	40	30		JHEBRM
C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	ZINC000059198207	195394506	/nfs/dbraw/zinc/39/45/06/195394506.db2.gz	CYRSJSXETBIMSY-LFIBNONCSA-N	-1	0	455.264	3.976	40	30		JHEBRM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(NC(C)=O)cc2)cc1	ZINC000009097236	524688515	/nfs/dbraw/zinc/68/85/15/524688515.db2.gz	FBQFWJKAGKQMJD-OEAKJJBVSA-N	-1	0	483.506	3.809	40	30		JHEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000008789065	525313904	/nfs/dbraw/zinc/31/39/04/525313904.db2.gz	LJRWPDIUIZTLOJ-XQIFPERBSA-N	-1	0	478.655	3.572	40	30		JHEBRM
COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1OC	ZINC000006282440	554525639	/nfs/dbraw/zinc/52/56/39/554525639.db2.gz	BHKACVJLNKUYAT-JBOJMBJVSA-N	-1	0	451.475	3.547	40	30		JHEBRM
Cc1cc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)ccc1Br	ZINC000013568724	555507126	/nfs/dbraw/zinc/50/71/26/555507126.db2.gz	XEEQTGKZZPPEHE-UHFFFAOYSA-N	-1	0	450.339	3.969	40	30		JHEBRM
CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)[O-]	ZINC000059831681	569607872	/nfs/dbraw/zinc/60/78/72/569607872.db2.gz	OGALYAQBLXZWSG-OCKHKDLRSA-N	-1	0	485.234	3.508	40	30		JHEBRM
O=C([O-])COc1cccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)c1	ZINC000408750246	570033960	/nfs/dbraw/zinc/03/39/60/570033960.db2.gz	YOGKISAZMAIZLO-OQLLNIDSSA-N	-1	0	480.283	3.646	40	30		JHEBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC#N	ZINC000408774768	570039923	/nfs/dbraw/zinc/03/99/23/570039923.db2.gz	XHWRTXCJIADPMB-RIYZIHGNSA-N	-1	0	490.697	3.680	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1OC	ZINC000408809691	570048759	/nfs/dbraw/zinc/04/87/59/570048759.db2.gz	HSANCRLJJUNUCO-UKTHLTGXSA-N	-1	0	489.709	3.790	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC#N	ZINC000408848685	570055069	/nfs/dbraw/zinc/05/50/69/570055069.db2.gz	RVUBOSGBQKTCFP-KGENOOAVSA-N	-1	0	459.502	3.999	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OCC	ZINC000408873267	570060324	/nfs/dbraw/zinc/06/03/24/570060324.db2.gz	RVZXFSYBKULFHA-WJDWOHSUSA-N	-1	0	485.359	3.691	40	30		JHEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)cc1OCC	ZINC000408896731	570067310	/nfs/dbraw/zinc/06/73/10/570067310.db2.gz	HQTGSPSLQRQURK-ATVHPVEESA-N	-1	0	483.318	3.835	40	30		JHEBRM
COc1cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)NC2=O)cc(Br)c1OCC#N	ZINC000408984687	570091861	/nfs/dbraw/zinc/09/18/61/570091861.db2.gz	JDWNKPIXPAABBG-SXGWCWSVSA-N	-1	0	488.319	3.950	40	30		JHEBRM
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1	ZINC000409062700	570115180	/nfs/dbraw/zinc/11/51/80/570115180.db2.gz	ZGRUWQYGEQZURE-RFEMQEGKSA-N	-1	0	454.504	3.949	40	30		JHEBRM
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409070974	570118221	/nfs/dbraw/zinc/11/82/21/570118221.db2.gz	ZULRXNYAMXMEJH-UHFFFAOYSA-N	-1	0	454.475	3.820	40	30		JHEBRM
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)[O-]	ZINC000409073021	570118948	/nfs/dbraw/zinc/11/89/48/570118948.db2.gz	FUGBTINRKXODQA-UHFFFAOYSA-N	-1	0	476.323	3.622	40	30		JHEBRM
C[C@H](CCC(=O)[O-])[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O	ZINC000257641828	570154117	/nfs/dbraw/zinc/15/41/17/570154117.db2.gz	YBGBNHHXOJXFNM-FZRXMANISA-N	-1	0	460.611	3.926	40	30	endogenous,in-man	JHEBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Br)cc2Cl)C1=O	ZINC000408535256	570189886	/nfs/dbraw/zinc/18/98/86/570189886.db2.gz	NINFNOKVSJTYGP-NSHDSACASA-N	-1	0	450.676	3.713	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	ZINC000409281539	570191299	/nfs/dbraw/zinc/19/12/99/570191299.db2.gz	MVCUMOGIJXSQQG-JTQLQIEISA-N	-1	0	464.703	3.855	40	30		JHEBRM
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@H](C)C(=O)[O-]	ZINC000409286579	570192729	/nfs/dbraw/zinc/19/27/29/570192729.db2.gz	ZCQPBFUQDHCOMR-SNVBAGLBSA-N	-1	0	494.729	3.864	40	30		JHEBRM
Cc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)[O-]	ZINC000409301621	570196887	/nfs/dbraw/zinc/19/68/87/570196887.db2.gz	BESCKNFZAQHTAO-UHFFFAOYSA-N	-1	0	453.296	3.697	40	30		JHEBRM
COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)ccc1OCC(=O)[O-]	ZINC000409306099	570198001	/nfs/dbraw/zinc/19/80/01/570198001.db2.gz	PEWUGJURUIHFSE-UHFFFAOYSA-N	-1	0	488.338	3.811	40	30		JHEBRM
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)[O-]	ZINC000409320824	570201131	/nfs/dbraw/zinc/20/11/31/570201131.db2.gz	CMJIVXPICIPDJZ-UHFFFAOYSA-N	-1	0	488.338	3.856	40	30		JHEBRM
CCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(OC)cc2)C1=O	ZINC000012614153	195054627	/nfs/dbraw/zinc/05/46/27/195054627.db2.gz	FAKNZJXDFXOFCE-LVWGJNHUSA-N	-1	0	495.517	3.587	40	30		JHEBRM
C=CCN1C(=O)/C(=C\C=C2/Sc3ccccc3N2CCCS(=O)(=O)[O-])SC1=S	ZINC000008935274	518830791	/nfs/dbraw/zinc/83/07/91/518830791.db2.gz	WSDHMZWKXTZLLV-MICXRRPDSA-N	-1	0	454.620	3.648	40	30		JHEBRM
CC(=O)N(C)c1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000016139006	519452067	/nfs/dbraw/zinc/45/20/67/519452067.db2.gz	CUVDIUDOMBQPGV-RWEWTDSWSA-N	-1	0	456.462	3.797	40	30		JHEBRM
CCOC(=O)C(C#N)=N[N-]c1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1C(=O)OC	ZINC000016682062	520398831	/nfs/dbraw/zinc/39/88/31/520398831.db2.gz	QLKMGZLHANBOOA-ONUIUJJFSA-N	-1	0	463.277	3.887	40	30		JHEBRM
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)c([O-])c1	ZINC000012490998	523535826	/nfs/dbraw/zinc/53/58/26/523535826.db2.gz	YYCNMRGMZROVGP-CCEZHUSRSA-N	-1	0	450.535	3.617	40	30		JHEBRM
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000035867475	523943254	/nfs/dbraw/zinc/94/32/54/523943254.db2.gz	FNHQEYMREDRGCH-WLJAHRKQSA-N	-1	0	453.451	3.540	40	30		JHEBRM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009010219	527578424	/nfs/dbraw/zinc/57/84/24/527578424.db2.gz	FUUSMCRDRGJETA-HXUWFJFHSA-N	-1	0	483.433	3.726	40	30		JHEBRM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009010220	527579096	/nfs/dbraw/zinc/57/90/96/527579096.db2.gz	FUUSMCRDRGJETA-FQEVSTJZSA-N	-1	0	483.433	3.726	40	30		JHEBRM
CC(C)(C)COS(=O)(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000002573515	554236966	/nfs/dbraw/zinc/23/69/66/554236966.db2.gz	TYNFNWKIJOXRLL-NRFANRHFSA-N	-1	0	475.563	3.761	40	30		JHEBRM
CCN1C(=O)C(=Cc2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)C(=O)C1Nc1ccc(Cl)cc1	ZINC000066341570	569677245	/nfs/dbraw/zinc/67/72/45/569677245.db2.gz	IFAIVRQPMKMSRK-HVHFEHLCSA-N	-1	0	458.898	3.537	40	30		JHEBRM
COc1ccc(OC)c(N=Nc2c(C)[n-]n(-c3ncc(-c4cccc([N+](=O)[O-])c4)s3)c2=O)c1	ZINC000100550387	569764296	/nfs/dbraw/zinc/76/42/96/569764296.db2.gz	LUSAFNLBTIDCAK-LYBHJNIJSA-N	-1	0	466.479	3.926	40	30		JHEBRM
CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1ccc(Br)cc1	ZINC000101578600	569801454	/nfs/dbraw/zinc/80/14/54/569801454.db2.gz	UCNAMCDSNUKDNE-GYKMOOBXSA-N	-1	0	462.325	3.737	40	30		JHEBRM
CC(C)[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-]	ZINC000118918780	569863454	/nfs/dbraw/zinc/86/34/54/569863454.db2.gz	LTZTXAMQQZBEQH-NLVGOHPSSA-N	-1	0	460.615	3.908	40	30		JHEBRM
C=CCOc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1	ZINC000223209518	569903576	/nfs/dbraw/zinc/90/35/76/569903576.db2.gz	TWMYRZZSIZDEBX-UHFFFAOYSA-N	-1	0	450.929	3.809	40	30		JHEBRM
C=CCOc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1	ZINC000224744765	569955733	/nfs/dbraw/zinc/95/57/33/569955733.db2.gz	SWIYXHLZHVGUDK-UHFFFAOYSA-N	-1	0	450.929	3.809	40	30		JHEBRM
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)C(=O)[C@@H]12	ZINC000408718985	570026220	/nfs/dbraw/zinc/02/62/20/570026220.db2.gz	DGKIZLILGHXFJS-OLJONYEBSA-N	-1	0	457.869	3.788	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNC1C=C[C@@H]2C(=O)c3ccccc3C(=O)C2=C1	ZINC000408743639	570032979	/nfs/dbraw/zinc/03/29/79/570032979.db2.gz	WKKDFJGDYCILQI-WOMNCEEXSA-N	-1	0	489.940	3.540	40	30		JHEBRM
O=C([O-])COc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1	ZINC000408749762	570033675	/nfs/dbraw/zinc/03/36/75/570033675.db2.gz	TVRJFBABZIVIBI-OVCLIPMQSA-N	-1	0	480.283	3.646	40	30		JHEBRM
C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408801402	570045765	/nfs/dbraw/zinc/04/57/65/570045765.db2.gz	ANOFYKLHBSRKPG-GZTJUZNOSA-N	-1	0	457.280	3.689	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1OCC	ZINC000408868581	570058833	/nfs/dbraw/zinc/05/88/33/570058833.db2.gz	OZIMSGPHRRIEKL-UVTDQMKNSA-N	-1	0	487.281	3.665	40	30		JHEBRM
CCOc1ccccc1/N=C\c1cc(I)c(OCC(=O)[O-])c(OC)c1	ZINC000408904060	570070325	/nfs/dbraw/zinc/07/03/25/570070325.db2.gz	DAXVIZKFCMNPHZ-JMIUGGIZSA-N	-1	0	455.248	3.913	40	30		JHEBRM
CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OCC(=O)[O-]	ZINC000408912715	570073681	/nfs/dbraw/zinc/07/36/81/570073681.db2.gz	RAVCTQAUWQANKB-CFPRZNBBSA-N	-1	0	484.530	3.959	40	30		JHEBRM
O=C([O-])COc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1I	ZINC000409064279	570115843	/nfs/dbraw/zinc/11/58/43/570115843.db2.gz	CXPWWDASZSFTHM-AERZKKPOSA-N	-1	0	465.169	3.614	40	30		JHEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCC#N	ZINC000408992611	570094512	/nfs/dbraw/zinc/09/45/12/570094512.db2.gz	UILTYBNFWAPKAL-WQRHYEAKSA-N	-1	0	465.893	3.954	40	30		JHEBRM
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccccc2OCC(=O)[O-])C1=O	ZINC000409055389	570111518	/nfs/dbraw/zinc/11/15/18/570111518.db2.gz	XZGLMRSBFSNZEE-BOPFTXTBSA-N	-1	0	487.917	3.665	40	30		JHEBRM
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2OC)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000409061688	570114595	/nfs/dbraw/zinc/11/45/95/570114595.db2.gz	ZWUJYGIKRVSDIE-BYFAHHBGSA-N	-1	0	457.464	3.934	40	30		JHEBRM
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OCC	ZINC000409062262	570114961	/nfs/dbraw/zinc/11/49/61/570114961.db2.gz	QXZIDAJHGVPYJT-ZMRUXAQUSA-N	-1	0	484.530	3.959	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCC	ZINC000409064406	570115848	/nfs/dbraw/zinc/11/58/48/570115848.db2.gz	CSWFAQMXUUANEA-XDHOZWIPSA-N	-1	0	465.462	3.787	40	30		JHEBRM
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O	ZINC000409082578	570122124	/nfs/dbraw/zinc/12/21/24/570122124.db2.gz	MNBVMGFMCVWVLW-UYRXBGFRSA-N	-1	0	481.526	3.922	40	30		JHEBRM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(C)c3)C1=O)CCCC2	ZINC000408538176	570191028	/nfs/dbraw/zinc/19/10/28/570191028.db2.gz	YYNDVGVZXPFMSE-MRXNPFEDSA-N	-1	0	453.520	3.714	40	30		JHEBRM
COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc([N+](=O)[O-])c1[O-]	ZINC000409281180	570191175	/nfs/dbraw/zinc/19/11/75/570191175.db2.gz	LTCLIXUQRPFGMR-UHFFFAOYSA-N	-1	0	475.299	3.961	40	30		JHEBRM
COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)[O-]	ZINC000409287744	570193022	/nfs/dbraw/zinc/19/30/22/570193022.db2.gz	YSLKVLPTGBBIJR-SNVBAGLBSA-N	-1	0	494.729	3.864	40	30		JHEBRM
N#Cc1ccc(Cl)cc1N1C(=O)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-]	ZINC000409296215	570195285	/nfs/dbraw/zinc/19/52/85/570195285.db2.gz	SLMRGOPZMANIJL-OYRHEFFESA-N	-1	0	474.856	3.536	40	30		JHEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000012876502	518352627	/nfs/dbraw/zinc/35/26/27/518352627.db2.gz	HQERXKITKAPPQZ-AEZNADHESA-N	-1	0	484.637	3.912	40	30		JHEBRM
[O-]c1c(Br)cc(CN=Nc2nncc(-c3ccccc3)n2)c(O)c1Br	ZINC000013476681	555402938	/nfs/dbraw/zinc/40/29/38/555402938.db2.gz	NRMBDIGQNWHDGQ-FBCYGCLPSA-N	-1	0	465.105	3.921	40	30		JHEBRM
COC(=O)[C@@]12C([O-])=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C=O	ZINC000031166784	556393696	/nfs/dbraw/zinc/39/36/96/556393696.db2.gz	GRBXNADBNJGZRK-VYKYXBFOSA-N	-1	0	486.605	3.869	40	30	biogenic,in-vitro	JHEBRM
CO[C@H](/C=C/CC/C=C/C(=O)[O-])[C@H](O)[C@@H](C)/C=C(C)/C=C(\C)C(=O)CCCC1CC(=O)NC(=O)C1	ZINC000031167539	556393741	/nfs/dbraw/zinc/39/37/41/556393741.db2.gz	SLGMSTJSVRGVPB-DRVDDPORSA-N	-1	0	489.609	3.660	40	30	biogenic,in-vitro	JHEBRM
CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@]1(C)OC(=O)C(C)=C1[O-])[C@H]2C(=O)C=CC=CC	ZINC000100060291	560053280	/nfs/dbraw/zinc/05/32/80/560053280.db2.gz	POOKHYNGUAZJAE-WRIRPWNCSA-N	-1	0	496.556	3.551	40	30	biogenic,in-vitro	JHEBRM
Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2ccc(Br)cc2)C1=O	ZINC000103622405	569836774	/nfs/dbraw/zinc/83/67/74/569836774.db2.gz	BMZKCXWOSHFBEF-MHWRWJLKSA-N	-1	0	488.301	3.597	40	30		JHEBRM
COC(=O)[C@H](Cc1nc2ccc(Cl)cc2[nH]c1=O)C(=N[O-])C(=O)Nc1cccc(Cl)c1C	ZINC000104291729	569844802	/nfs/dbraw/zinc/84/48/02/569844802.db2.gz	NBNCDUOTPUPHKN-NSGGGSHWSA-N	-1	0	477.304	3.751	40	30		JHEBRM
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-]	ZINC000118918843	569863485	/nfs/dbraw/zinc/86/34/85/569863485.db2.gz	WHJLNJKELQXEJE-OLCKGKOQSA-N	-1	0	459.583	3.800	40	30		JHEBRM
CCOC(=O)c1ccc(/N=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)cc1	ZINC000148741009	569867911	/nfs/dbraw/zinc/86/79/11/569867911.db2.gz	IOXSCSDQQPLKED-UFFVCSGVSA-N	-1	0	483.258	3.691	40	30		JHEBRM
COC(=O)c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Cl	ZINC000408740613	570032045	/nfs/dbraw/zinc/03/20/45/570032045.db2.gz	HLCJIOSEGNGAIU-DKNGMTOASA-N	-1	0	450.303	3.546	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1Br	ZINC000408741552	570032274	/nfs/dbraw/zinc/03/22/74/570032274.db2.gz	MSMGZUOFPRAHMA-AHURVMIPSA-N	-1	0	481.169	3.978	40	30		JHEBRM
COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)ccc1OCC(=O)[O-]	ZINC000408748304	570033243	/nfs/dbraw/zinc/03/32/43/570033243.db2.gz	BNZBHCITUDROKQ-FRKPEAEDSA-N	-1	0	463.855	3.612	40	30		JHEBRM
CCc1ccc(N=C2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3O)S2)cc1	ZINC000408759977	570036554	/nfs/dbraw/zinc/03/65/54/570036554.db2.gz	PIMZYJGWXQNGSI-LSCADSNKSA-N	-1	0	478.599	3.664	40	30		JHEBRM
C#CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	ZINC000408773944	570039581	/nfs/dbraw/zinc/03/95/81/570039581.db2.gz	ULKRDYSLRFNAFQ-GZTJUZNOSA-N	-1	0	483.318	3.835	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O	ZINC000408803015	570046297	/nfs/dbraw/zinc/04/62/97/570046297.db2.gz	KJONDVZEKYGABX-SDNWHVSQSA-N	-1	0	459.683	3.781	40	30		JHEBRM
C#CCOc1c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc(Br)cc1OC	ZINC000408809600	570048770	/nfs/dbraw/zinc/04/87/70/570048770.db2.gz	HFHBKPHCDFNOCL-GZTJUZNOSA-N	-1	0	485.359	3.609	40	30		JHEBRM
C=CCOc1cc(OC)ccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)cc2C)C1=O	ZINC000408899948	570068135	/nfs/dbraw/zinc/06/81/35/570068135.db2.gz	QPKSPWGPGNLMSK-BOPFTXTBSA-N	-1	0	471.307	3.997	40	30		JHEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br	ZINC000408937142	570081736	/nfs/dbraw/zinc/08/17/36/570081736.db2.gz	IGUWADWFGSHMFG-XNTDXEJSSA-N	-1	0	472.251	3.589	40	30		JHEBRM
O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1CCCN1CCOCC1	ZINC000408965675	570087336	/nfs/dbraw/zinc/08/73/36/570087336.db2.gz	XBMAZAQFIGHUNT-NXZXOXKRSA-N	-1	0	468.535	3.627	40	30		JHEBRM
C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	ZINC000409072122	570118681	/nfs/dbraw/zinc/11/86/81/570118681.db2.gz	IGCZINHGTSHNEJ-CPNJWEJPSA-N	-1	0	463.446	3.563	40	30		JHEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000409080996	570121630	/nfs/dbraw/zinc/12/16/30/570121630.db2.gz	OSSUTTBTHPHXRS-UHFFFAOYSA-N	-1	0	491.378	3.892	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OCC)c1O	ZINC000409139391	570143888	/nfs/dbraw/zinc/14/38/88/570143888.db2.gz	AEBXAVWMAQXRMX-DEDYPNTBSA-N	-1	0	494.544	3.979	40	30		JHEBRM
C[C@H](CCC(=O)[O-])[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O	ZINC000257641829	570154086	/nfs/dbraw/zinc/15/40/86/570154086.db2.gz	YBGBNHHXOJXFNM-QYIPZYARSA-N	-1	0	460.611	3.926	40	30	endogenous,in-man	JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3OC)C2=O)cc(OCC)c1OC	ZINC000409172538	570155468	/nfs/dbraw/zinc/15/54/68/570155468.db2.gz	KIUBTVLLZDFWNH-GHRIWEEISA-N	-1	0	452.532	3.662	40	30		JHEBRM
COCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)[O-])SC1=Nc1ccccc1	ZINC000409240914	570181900	/nfs/dbraw/zinc/18/19/00/570181900.db2.gz	MDLMYVNIXHMWTH-GJRRLRDHSA-N	-1	0	456.520	3.798	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1O	ZINC000409255732	570186781	/nfs/dbraw/zinc/18/67/81/570186781.db2.gz	ZMZJNAZFIYWLSS-CXUHLZMHSA-N	-1	0	462.449	3.979	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(Cl)c1	ZINC000409277430	570190119	/nfs/dbraw/zinc/19/01/19/570190119.db2.gz	AWRCWPXWUFDRNT-UHFFFAOYSA-N	-1	0	464.703	3.720	40	30		JHEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000408535963	570190185	/nfs/dbraw/zinc/19/01/85/570190185.db2.gz	PHELAZPNGRHHQD-CYBMUJFWSA-N	-1	0	450.676	3.713	40	30		JHEBRM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(C#N)cc2)cc1	ZINC000009140086	524690036	/nfs/dbraw/zinc/69/00/36/524690036.db2.gz	WQGUUCYMVGUSCX-OEAKJJBVSA-N	-1	0	451.464	3.722	40	30		JHEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000012878223	525314589	/nfs/dbraw/zinc/31/45/89/525314589.db2.gz	UGLGICFLCZEICT-BWFHJQGJSA-N	-1	0	470.610	3.924	40	30		JHEBRM
[O-]c1c(I)cc(I)cc1/C=N\c1ccccn1	ZINC000009355113	526331635	/nfs/dbraw/zinc/33/16/35/526331635.db2.gz	UMJNRKBUSKBBPL-APSNUPSMSA-N	-1	0	450.017	3.747	40	30		JHEBRM
COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3ccccn3)c2c1	ZINC000018077343	556284165	/nfs/dbraw/zinc/28/41/65/556284165.db2.gz	FTJJKECKYSECKH-UHFFFAOYSA-N	-1	0	489.605	3.897	40	30		JHEBRM
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1=O	ZINC000100530568	569763865	/nfs/dbraw/zinc/76/38/65/569763865.db2.gz	CPKUPFJWTAHYKW-NHFJDJAPSA-N	-1	0	461.934	3.829	40	30		JHEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918508	569863399	/nfs/dbraw/zinc/86/33/99/569863399.db2.gz	TZFHCLYNRGASPW-AIGMVFMVSA-N	-1	0	482.621	3.762	40	30		JHEBRM
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)[O-]	ZINC000118918914	569863514	/nfs/dbraw/zinc/86/35/14/569863514.db2.gz	HZWGULSLCDETLM-JGCBFKIQSA-N	-1	0	493.666	3.789	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc2cnccc21	ZINC000408740764	570032056	/nfs/dbraw/zinc/03/20/56/570032056.db2.gz	HZLHBRCKLZJQRD-BRUSPLQXSA-N	-1	0	453.321	3.764	40	30		JHEBRM
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408801639	570045875	/nfs/dbraw/zinc/04/58/75/570045875.db2.gz	WPMQDZPSGYNCKE-LFIBNONCSA-N	-1	0	459.683	3.781	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C)c(C)c2)C1=O	ZINC000408827977	570052537	/nfs/dbraw/zinc/05/25/37/570052537.db2.gz	VMJHJIHJZYGWPX-LDADJPATSA-N	-1	0	469.360	3.909	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2CC)C1=O	ZINC000408865505	570057948	/nfs/dbraw/zinc/05/79/48/570057948.db2.gz	CQCGTYXQOMTVCN-LGMDPLHJSA-N	-1	0	453.292	3.690	40	30		JHEBRM
COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(I)c3[O-])S2)cc1	ZINC000408964379	570086952	/nfs/dbraw/zinc/08/69/52/570086952.db2.gz	GOKJTAHADVCNQJ-VGOFMYFVSA-N	-1	0	497.270	3.805	40	30		JHEBRM
COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)S2)cc1	ZINC000408964341	570086969	/nfs/dbraw/zinc/08/69/69/570086969.db2.gz	GGYJSJZJVHMAMM-RIYZIHGNSA-N	-1	0	450.270	3.963	40	30		JHEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)OCC	ZINC000408987684	570092989	/nfs/dbraw/zinc/09/29/89/570092989.db2.gz	GIOYTZJSOHVASC-STZFKDTASA-N	-1	0	492.528	3.594	40	30		JHEBRM
COCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccc(OC)cc1	ZINC000409018040	570101965	/nfs/dbraw/zinc/10/19/65/570101965.db2.gz	HETWXYQCVIVCAL-AHTBGLLYSA-N	-1	0	486.546	3.806	40	30		JHEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC	ZINC000409068831	570117473	/nfs/dbraw/zinc/11/74/73/570117473.db2.gz	IXSGUJIRKRJBOW-CJLVFECKSA-N	-1	0	474.513	3.891	40	30		JHEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC	ZINC000409070106	570117966	/nfs/dbraw/zinc/11/79/66/570117966.db2.gz	XMLXHFDBZBMEPO-RCCKNPSSSA-N	-1	0	460.486	3.501	40	30		JHEBRM
C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)C1=O	ZINC000409128542	570139092	/nfs/dbraw/zinc/13/90/92/570139092.db2.gz	PJKOXYHSXMQDMY-GZTJUZNOSA-N	-1	0	457.280	3.805	40	30		JHEBRM
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O	ZINC000409137788	570143121	/nfs/dbraw/zinc/14/31/21/570143121.db2.gz	YTRQBKPVDZYUKN-XMHGGMMESA-N	-1	0	482.920	3.811	40	30		JHEBRM
COc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C(=O)[N-]C1=S	ZINC000409173286	570155763	/nfs/dbraw/zinc/15/57/63/570155763.db2.gz	OOALMUTYYAMYKP-DEDYPNTBSA-N	-1	0	456.527	3.806	40	30		JHEBRM
C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(Cc2ccc(OCCC)c(OCC)c2)C1=O	ZINC000409193707	570162880	/nfs/dbraw/zinc/16/28/80/570162880.db2.gz	LKYSUZBZABYQLP-CAPFRKAQSA-N	-1	0	462.502	3.548	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(I)c1	ZINC000408529170	570187014	/nfs/dbraw/zinc/18/70/14/570187014.db2.gz	CHWFYCVGJZNQJM-CQSZACIVSA-N	-1	0	467.650	3.546	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Br)cc1	ZINC000408536316	570190306	/nfs/dbraw/zinc/19/03/06/570190306.db2.gz	QUFYVLSLGHWAEV-CQSZACIVSA-N	-1	0	465.101	3.813	40	30		JHEBRM
O=C([O-])COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-]	ZINC000409289762	570193624	/nfs/dbraw/zinc/19/36/24/570193624.db2.gz	IAVBIVNVLFVHAA-UHFFFAOYSA-N	-1	0	450.451	3.698	40	30		JHEBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCC#N	ZINC000059104582	195388031	/nfs/dbraw/zinc/38/80/31/195388031.db2.gz	SXSBWNQRSNJZPY-VGOFMYFVSA-N	-1	0	469.837	3.876	40	30		JHEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000059485582	195406078	/nfs/dbraw/zinc/40/60/78/195406078.db2.gz	HQERXKITKAPPQZ-HCULPMBCSA-N	-1	0	484.637	3.912	40	30		JHEBRM
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)[O-])CCCC3)nnc1-c1cccnc1	ZINC000003617833	519229241	/nfs/dbraw/zinc/22/92/41/519229241.db2.gz	DIBXIWBAKLSMSA-UHFFFAOYSA-N	-1	0	455.565	3.895	40	30		JHEBRM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(N)=O)C(=O)[O-])C2=O)cc1	ZINC000101014853	569779375	/nfs/dbraw/zinc/77/93/75/569779375.db2.gz	DZACIIQLAURPHA-NAVNFMRLSA-N	-1	0	464.609	3.956	40	30		JHEBRM
O=C([O-])COc1cccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)c1	ZINC000408749272	570033567	/nfs/dbraw/zinc/03/35/67/570033567.db2.gz	MWYNCJLUXZIXKJ-OVCLIPMQSA-N	-1	0	480.283	3.646	40	30		JHEBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OCC#N	ZINC000408779295	570040888	/nfs/dbraw/zinc/04/08/88/570040888.db2.gz	URLSEJNDOKATSG-MHWRWJLKSA-N	-1	0	484.306	3.725	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC(=O)OCC	ZINC000408780646	570041551	/nfs/dbraw/zinc/04/15/51/570041551.db2.gz	GZWUECZYFRBTTC-FYJGNVAPSA-N	-1	0	492.528	3.649	40	30		JHEBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC#N	ZINC000408786539	570043303	/nfs/dbraw/zinc/04/33/03/570043303.db2.gz	SHOHSMGYRODVKY-LICLKQGHSA-N	-1	0	453.882	3.924	40	30		JHEBRM
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC#N	ZINC000408857745	570056796	/nfs/dbraw/zinc/05/67/96/570056796.db2.gz	WJTWXANPJBYWGP-FMIVXFBMSA-N	-1	0	462.314	3.736	40	30		JHEBRM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1OC	ZINC000408913121	570073865	/nfs/dbraw/zinc/07/38/65/570073865.db2.gz	KVGISFKHVGVDQW-OVCLIPMQSA-N	-1	0	475.270	3.828	40	30		JHEBRM
C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC	ZINC000408939533	570082341	/nfs/dbraw/zinc/08/23/41/570082341.db2.gz	MXGHDRVZCIQHPS-MHWRWJLKSA-N	-1	0	471.853	3.878	40	30		JHEBRM
C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000408945611	570083385	/nfs/dbraw/zinc/08/33/85/570083385.db2.gz	XCPBQQNAMWKSDX-LFIBNONCSA-N	-1	0	472.251	3.589	40	30		JHEBRM
O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc([N+](=O)[O-])cc(I)c1[O-]	ZINC000408967025	570087740	/nfs/dbraw/zinc/08/77/40/570087740.db2.gz	RQVRGABVYMIIRW-AWNIVKPZSA-N	-1	0	485.234	3.936	40	30		JHEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1Br	ZINC000408981245	570090924	/nfs/dbraw/zinc/09/09/24/570090924.db2.gz	AIAATCURETVRFV-ATVHPVEESA-N	-1	0	453.292	3.690	40	30		JHEBRM
COCCCN1C2=C(C(=O)CCC2)C(c2cc(OC)c([O-])c([N+](=O)[O-])c2)C2=C1CCCC2=O	ZINC000409034061	570106274	/nfs/dbraw/zinc/10/62/74/570106274.db2.gz	GYQNMESUUKBNLC-UHFFFAOYSA-N	-1	0	456.495	3.759	40	30		JHEBRM
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OC	ZINC000409062497	570115085	/nfs/dbraw/zinc/11/50/85/570115085.db2.gz	VRIKIDAPIRFJMC-CFPRZNBBSA-N	-1	0	484.530	3.959	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCCC	ZINC000409076116	570119998	/nfs/dbraw/zinc/11/99/98/570119998.db2.gz	XZBKVYDNWBMDDO-XSFVSMFZSA-N	-1	0	450.491	3.888	40	30		JHEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1	ZINC000409124172	570137091	/nfs/dbraw/zinc/13/70/91/570137091.db2.gz	JOUVBFBDTGNFEN-XSFVSMFZSA-N	-1	0	450.491	3.711	40	30		JHEBRM
C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C1=O	ZINC000409138796	570143663	/nfs/dbraw/zinc/14/36/63/570143663.db2.gz	ICDDGLBVAICCPZ-GZTJUZNOSA-N	-1	0	457.280	3.805	40	30		JHEBRM
COc1cc(Br)c(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OC	ZINC000409213776	570171297	/nfs/dbraw/zinc/17/12/97/570171297.db2.gz	VEANFFVHZZQFKC-UHFFFAOYSA-N	-1	0	490.350	3.964	40	30		JHEBRM
COc1cccc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)c1O[C@@H](C)C(=O)[O-]	ZINC000409245121	570183798	/nfs/dbraw/zinc/18/37/98/570183798.db2.gz	NRWFRWXKCKFJIL-XRCKDRLDSA-N	-1	0	497.573	3.618	40	30		JHEBRM
COc1cccc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)c1O[C@H](C)C(=O)[O-]	ZINC000409245120	570183853	/nfs/dbraw/zinc/18/38/53/570183853.db2.gz	NRWFRWXKCKFJIL-VZYPQEOSSA-N	-1	0	497.573	3.618	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Cl)cc1	ZINC000408529298	570187088	/nfs/dbraw/zinc/18/70/88/570187088.db2.gz	CPUCZSJXMXGLMV-CQSZACIVSA-N	-1	0	467.650	3.546	40	30		JHEBRM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccccc3F)C1=O)CCCC2	ZINC000408534511	570189516	/nfs/dbraw/zinc/18/95/16/570189516.db2.gz	MGCHHVWATBZFDG-CYBMUJFWSA-N	-1	0	457.483	3.544	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)[O-])ccc2ccccc21	ZINC000409282445	570191575	/nfs/dbraw/zinc/19/15/75/570191575.db2.gz	ONKZBLQCSOTUNN-UHFFFAOYSA-N	-1	0	466.291	3.966	40	30		JHEBRM
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)[O-]	ZINC000409294338	570194854	/nfs/dbraw/zinc/19/48/54/570194854.db2.gz	ADZASZGKAYRTEL-UHFFFAOYSA-N	-1	0	486.322	3.550	40	30		JHEBRM
COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c1OCC(=O)[O-]	ZINC000409304838	570197794	/nfs/dbraw/zinc/19/77/94/570197794.db2.gz	LFHZVYRJRUTDKC-UHFFFAOYSA-N	-1	0	488.338	3.811	40	30		JHEBRM
C=CCn1c(SCC(=O)c2[n-]c(C(=O)OCC)c(C)c2C(=O)OCC)nc2ccccc2c1=O	ZINC000096305921	130055525	/nfs/dbraw/zinc/05/55/25/130055525.db2.gz	JHYQWMJHZAVDRL-UHFFFAOYSA-N	-1	0	483.546	3.547	40	30		JHEBRM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1I	ZINC000002969885	519014044	/nfs/dbraw/zinc/01/40/44/519014044.db2.gz	AMGAZQZMAKPJKH-GDNBJRDFSA-N	-1	0	492.244	3.662	40	30		JHEBRM
COC(=O)c1sc([N-]N=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)c(C(=O)OC)c1C	ZINC000015227386	522418708	/nfs/dbraw/zinc/41/87/08/522418708.db2.gz	BUHRORXISXTNKZ-PLRJNAJWSA-N	-1	0	476.514	3.849	40	30		JHEBRM
COc1ccccc1[N-]S(=O)(=O)c1ccc(N/N=C/c2c(C)nc3sccn23)c([N+](=O)[O-])c1	ZINC000009090758	524645682	/nfs/dbraw/zinc/64/56/82/524645682.db2.gz	ACHKIWOCFRABIZ-CIAFOILYSA-N	-1	0	486.535	3.868	40	30		JHEBRM
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc([N+](=O)[O-])c1[O-]	ZINC000014408170	555808807	/nfs/dbraw/zinc/80/88/07/555808807.db2.gz	MQYRDFOKRZXFNT-GBAVLOOJSA-N	-1	0	483.480	3.925	40	30		JHEBRM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC(=O)c3ccccc32)cc1	ZINC000102934614	569829169	/nfs/dbraw/zinc/82/91/69/569829169.db2.gz	HFPRWFLCCMNGGF-GFMRDNFCSA-N	-1	0	466.475	3.807	40	30		JHEBRM
CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000108074882	569858514	/nfs/dbraw/zinc/85/85/14/569858514.db2.gz	SVPMRADICSSPPA-LSHDLFTRSA-N	-1	0	466.357	3.553	40	30		JHEBRM
N#CCc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1	ZINC000222856091	569892885	/nfs/dbraw/zinc/89/28/85/569892885.db2.gz	MNMHXOQBPLWWPS-UHFFFAOYSA-N	-1	0	468.347	3.964	40	30		JHEBRM
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)C(=O)[C@H]12	ZINC000408718987	570026214	/nfs/dbraw/zinc/02/62/14/570026214.db2.gz	DGKIZLILGHXFJS-YPHDTHBOSA-N	-1	0	457.869	3.788	40	30		JHEBRM
COc1ccccc1N=C1NC(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])S1	ZINC000408721759	570026996	/nfs/dbraw/zinc/02/69/96/570026996.db2.gz	YDOMWGICYPRZKT-AUWJEWJLSA-N	-1	0	450.270	3.963	40	30		JHEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1	ZINC000408742235	570032588	/nfs/dbraw/zinc/03/25/88/570032588.db2.gz	VMZBZYFTTKTQTL-OEAKJJBVSA-N	-1	0	453.454	3.812	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc2cccnc21	ZINC000408744066	570033158	/nfs/dbraw/zinc/03/31/58/570033158.db2.gz	YOBVSMHRXWOLBD-QCXKMSLLSA-N	-1	0	453.321	3.764	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1Br	ZINC000408811502	570049297	/nfs/dbraw/zinc/04/92/97/570049297.db2.gz	VUKHLYWEQHPKJS-JLHYYAGUSA-N	-1	0	459.683	3.781	40	30		JHEBRM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)[O-])c(OCC)c1	ZINC000408842974	570054022	/nfs/dbraw/zinc/05/40/22/570054022.db2.gz	PTXDBQPNCUEJHH-QFIPXVFZSA-N	-1	0	463.486	3.680	40	30		JHEBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Cl)c1OCC#N	ZINC000408849825	570055306	/nfs/dbraw/zinc/05/53/06/570055306.db2.gz	ZKQUZXJYYCSTOH-LICLKQGHSA-N	-1	0	453.882	3.924	40	30		JHEBRM
CC/N=C1/S/C(=C/c2cc(OCC)c(OCC(=O)[O-])cc2Br)C(=O)N1CC	ZINC000408932213	570080484	/nfs/dbraw/zinc/08/04/84/570080484.db2.gz	UWLOSIHEGFNPCL-GQEMLDKXSA-N	-1	0	457.346	3.623	40	30		JHEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC#N)C2=O)cc1Cl	ZINC000408992603	570094538	/nfs/dbraw/zinc/09/45/38/570094538.db2.gz	UHDUKPXDLRYBCX-DHDCSXOGSA-N	-1	0	474.698	3.980	40	30		JHEBRM
CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)c1	ZINC000409052371	570110345	/nfs/dbraw/zinc/11/03/45/570110345.db2.gz	DBCNHZIDXNUCLC-CUFOLSQRSA-N	-1	0	454.504	3.951	40	30		JHEBRM
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC(=O)[O-])cc2)C1=O	ZINC000409054943	570111346	/nfs/dbraw/zinc/11/13/46/570111346.db2.gz	HIJLYHJZURPEBR-BOPFTXTBSA-N	-1	0	487.917	3.665	40	30		JHEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC	ZINC000409069105	570117555	/nfs/dbraw/zinc/11/75/55/570117555.db2.gz	VAHURWSBRVRFTD-RCCKNPSSSA-N	-1	0	460.486	3.501	40	30		JHEBRM
O=[N+]([O-])c1cc(I)c([O-])c(C=NNc2ccc(C(F)(F)F)cn2)c1	ZINC000409073243	570119096	/nfs/dbraw/zinc/11/90/96/570119096.db2.gz	GJNHMDSJJCQWKT-PTXOJBNSSA-N	-1	0	452.130	3.765	40	30		JHEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)cc1	ZINC000408529876	570187326	/nfs/dbraw/zinc/18/73/26/570187326.db2.gz	DIKNADBEDSRHOO-CYBMUJFWSA-N	-1	0	450.676	3.713	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c([O-])c([N+](=O)[O-])c1	ZINC000409281559	570191287	/nfs/dbraw/zinc/19/12/87/570191287.db2.gz	DXFIQLOWYRFAKT-UHFFFAOYSA-N	-1	0	496.115	3.980	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)[O-])cc1	ZINC000409289114	570193388	/nfs/dbraw/zinc/19/33/88/570193388.db2.gz	DYLBQLLYXBXRIV-UHFFFAOYSA-N	-1	0	451.280	3.839	40	30		JHEBRM
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)[O-])c1	ZINC000409324748	570201802	/nfs/dbraw/zinc/20/18/02/570201802.db2.gz	VHMVKCIFERCBKY-UHFFFAOYSA-N	-1	0	458.312	3.847	40	30		JHEBRM
O=C([N-]CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	ZINC000095537795	129900213	/nfs/dbraw/zinc/90/02/13/129900213.db2.gz	UEDWJSWTFWVYDY-UHFFFAOYSA-N	-1	0	473.588	3.738	40	30		JHEBRM
COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2[N+](=O)[O-])ccc1O	ZINC000009716596	521993810	/nfs/dbraw/zinc/99/38/10/521993810.db2.gz	BYCVKYHDMUTEGO-LPYMAVHISA-N	-1	0	472.479	3.564	40	30		JHEBRM
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(F)cc2)c([O-])c1	ZINC000012490983	523536967	/nfs/dbraw/zinc/53/69/67/523536967.db2.gz	CULNYHSRVYKPNM-BUHFOSPRSA-N	-1	0	468.525	3.757	40	30		JHEBRM
[O-]c1c(I)cc(I)cc1/C=N/N=C/c1ccco1	ZINC000008637387	526330361	/nfs/dbraw/zinc/33/03/61/526330361.db2.gz	OSPLYYWMKLKNQD-MBGCCUORSA-N	-1	0	466.016	3.647	40	30		JHEBRM
O=C([O-])[C@H]1[C@@H](C(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)[C@H]2CC[C@@H]1O2	ZINC000020428820	526336044	/nfs/dbraw/zinc/33/60/44/526336044.db2.gz	PNDFPVGRNVNZMO-ZOBORPQBSA-N	-1	0	489.340	3.724	40	30		JHEBRM
CCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(OC)cc2)C1=O	ZINC000102983302	569830531	/nfs/dbraw/zinc/83/05/31/569830531.db2.gz	FAKNZJXDFXOFCE-YYDJUVGSSA-N	-1	0	495.517	3.587	40	30		JHEBRM
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccc(C)cc1	ZINC000408596517	569966807	/nfs/dbraw/zinc/96/68/07/569966807.db2.gz	ZWAWMBQZCPXWNT-UDWIEESQSA-N	-1	0	450.491	3.679	40	30		JHEBRM
C=CCOc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1	ZINC000225671696	570013825	/nfs/dbraw/zinc/01/38/25/570013825.db2.gz	OUEGWZUVALZLIB-UHFFFAOYSA-N	-1	0	450.929	3.809	40	30		JHEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1Br	ZINC000408742123	570032590	/nfs/dbraw/zinc/03/25/90/570032590.db2.gz	UYOHDTVZZIKSLY-LFIBNONCSA-N	-1	0	457.280	3.689	40	30		JHEBRM
CCc1ccc(N=C2NC(=O)C(=Cc3c(O)n(-c4ccc(Cl)cc4)c(=S)[n-]c3=O)S2)cc1	ZINC000408763136	570037324	/nfs/dbraw/zinc/03/73/24/570037324.db2.gz	NPLUJDZEXQPBLC-FEEIMYBTSA-N	-1	0	484.990	3.701	40	30		JHEBRM
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)[O-])c(Br)c1	ZINC000408792890	570044218	/nfs/dbraw/zinc/04/42/18/570044218.db2.gz	BVGKYJYEHIKPOY-LJQANCHMSA-N	-1	0	484.302	3.654	40	30		JHEBRM
C#CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc1OCC	ZINC000408882432	570063302	/nfs/dbraw/zinc/06/33/02/570063302.db2.gz	NCDCQRBROPFDCQ-ATVHPVEESA-N	-1	0	452.894	3.980	40	30		JHEBRM
CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc([N+](=O)[O-])cc1OC	ZINC000409052214	570110331	/nfs/dbraw/zinc/11/03/31/570110331.db2.gz	GUOOFNWWTJJUCQ-BYFAHHBGSA-N	-1	0	457.464	3.934	40	30		JHEBRM
COc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(I)c1OCC(=O)[O-]	ZINC000409093528	570125763	/nfs/dbraw/zinc/12/57/63/570125763.db2.gz	AAJYLPDRKAKYCF-GEVRCRHISA-N	-1	0	495.195	3.623	40	30		JHEBRM
COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)[N-]C2=S)c(OC)c1	ZINC000409105176	570129908	/nfs/dbraw/zinc/12/99/08/570129908.db2.gz	JPQPCFIVHMSQAP-WOJGMQOQSA-N	-1	0	459.483	3.667	40	30		JHEBRM
COc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)cc1	ZINC000409198735	570164354	/nfs/dbraw/zinc/16/43/54/570164354.db2.gz	DQYMUPHVXVDLFA-YHYXMXQVSA-N	-1	0	452.264	3.744	40	30		JHEBRM
CCOc1cc(/C=N/c2ccc(OC)cc2)cc(I)c1OCC(=O)[O-]	ZINC000409215548	570172195	/nfs/dbraw/zinc/17/21/95/570172195.db2.gz	AZHJWGOHKZZFBW-KEBDBYFISA-N	-1	0	455.248	3.913	40	30		JHEBRM
O=C1Nc2ccc(Br)cc2C1=N[N-]c1nc(Nc2ccccc2)nc(N2CCCCC2)n1	ZINC000409223532	570175234	/nfs/dbraw/zinc/17/52/34/570175234.db2.gz	IHJCEDYSGWLLLY-UHFFFAOYSA-N	-1	0	493.369	3.558	40	30		JHEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)[O-]	ZINC000409302109	570197021	/nfs/dbraw/zinc/19/70/21/570197021.db2.gz	HMFHLVRGZOJESA-CYBMUJFWSA-N	-1	0	458.312	3.846	40	30		JHEBRM
C=CCc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)cc(OC)c1OCC(=O)[O-]	ZINC000059679032	195411635	/nfs/dbraw/zinc/41/16/35/195411635.db2.gz	RBVUEDFHSNHHHX-UNOMPAQXSA-N	-1	0	454.504	3.787	40	30		JHEBRM
C#CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1OC	ZINC000015012519	518314446	/nfs/dbraw/zinc/31/44/46/518314446.db2.gz	CANPKLXHJLLJMW-NVNXTCNLSA-N	-1	0	489.709	3.790	40	30		JHEBRM
COc1cc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)NC2=O)cc(Br)c1OCC#N	ZINC000015931997	521968743	/nfs/dbraw/zinc/96/87/43/521968743.db2.gz	ZEFZIYCGDPREGU-YBEGLDIGSA-N	-1	0	488.319	3.950	40	30		JHEBRM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccccc2)cc1OC	ZINC000013425481	555399645	/nfs/dbraw/zinc/39/96/45/555399645.db2.gz	SQRVFRXLTAGYPW-QFIPXVFZSA-N	-1	0	453.491	3.927	40	30		JHEBRM
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c([O-])c([N+](=O)[O-])c1	ZINC000014408109	555808897	/nfs/dbraw/zinc/80/88/97/555808897.db2.gz	IUFOPLJAKIEFJG-OYMQMEHPSA-N	-1	0	469.453	3.535	40	30		JHEBRM
Cc1ccc(N2[N-]C(=O)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1Cl	ZINC000017838121	556268495	/nfs/dbraw/zinc/26/84/95/556268495.db2.gz	FWDXOWQXTWCOMM-MHWRWJLKSA-N	-1	0	457.877	3.796	40	30		JHEBRM
CO[C@H](/C=C/CC/C=C/C(=O)[O-])[C@@H](O)[C@@H](C)/C=C(C)/C=C(\C)C(=O)CCCC1CC(=O)NC(=O)C1	ZINC000031167531	556393788	/nfs/dbraw/zinc/39/37/88/556393788.db2.gz	SLGMSTJSVRGVPB-WTFXZBRDSA-N	-1	0	489.609	3.660	40	30	biogenic,in-vitro	JHEBRM
O=C(C=C([O-])c1ccccc1NC1=CC(=O)C(=O)c2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000102946496	569829734	/nfs/dbraw/zinc/82/97/34/569829734.db2.gz	PUXUSCGZHRZRQN-UHFFFAOYSA-N	-1	0	483.436	3.594	40	30		JHEBRM
Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)ccc1Br	ZINC000408761510	570036960	/nfs/dbraw/zinc/03/69/60/570036960.db2.gz	FICBKGLUPXRRER-GZTJUZNOSA-N	-1	0	463.291	3.902	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC	ZINC000408767087	570038203	/nfs/dbraw/zinc/03/82/03/570038203.db2.gz	VNRPTAKISPYMJL-SFQUDFHCSA-N	-1	0	483.318	3.835	40	30		JHEBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC#N	ZINC000408776014	570040175	/nfs/dbraw/zinc/04/01/75/570040175.db2.gz	KSAMXARUWFLHOL-MHWRWJLKSA-N	-1	0	484.306	3.725	40	30		JHEBRM
COC(=O)COc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC	ZINC000408796638	570044554	/nfs/dbraw/zinc/04/45/54/570044554.db2.gz	ONFXAYHMBDSTQJ-OMUIKQHUSA-N	-1	0	490.921	3.832	40	30		JHEBRM
C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	ZINC000408804675	570046971	/nfs/dbraw/zinc/04/69/71/570046971.db2.gz	GMBZAAFSPWJMPZ-QGOAFFKASA-N	-1	0	499.317	3.857	40	30		JHEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC	ZINC000408807237	570047992	/nfs/dbraw/zinc/04/79/92/570047992.db2.gz	GOTNJDKYQNWQLR-NTEUORMPSA-N	-1	0	459.285	3.989	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1OC	ZINC000408814410	570050010	/nfs/dbraw/zinc/05/00/10/570050010.db2.gz	GYGCFIGOXWIJGN-MHWRWJLKSA-N	-1	0	485.359	3.609	40	30		JHEBRM
C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O	ZINC000408815515	570050405	/nfs/dbraw/zinc/05/04/05/570050405.db2.gz	QMWCJVKUFOLSIX-SFQUDFHCSA-N	-1	0	457.280	3.689	40	30		JHEBRM
CC/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)C(=O)N1CC	ZINC000408929635	570079404	/nfs/dbraw/zinc/07/94/04/570079404.db2.gz	LXIREOHZTUIREB-HIZUVTEDSA-N	-1	0	492.189	3.987	40	30		JHEBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1C#N	ZINC000408956440	570084974	/nfs/dbraw/zinc/08/49/74/570084974.db2.gz	WTTNBGBZPSCVPB-KEBDBYFISA-N	-1	0	497.463	3.541	40	30		JHEBRM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(Cl)c1OCC#N	ZINC000408983919	570091655	/nfs/dbraw/zinc/09/16/55/570091655.db2.gz	OJEYPBNDCZJKBH-BOPFTXTBSA-N	-1	0	453.882	3.870	40	30		JHEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)OC	ZINC000408984830	570092022	/nfs/dbraw/zinc/09/20/22/570092022.db2.gz	SWLWMVQBCNXYIX-WQRHYEAKSA-N	-1	0	468.893	3.595	40	30		JHEBRM
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)NC2=O)cc1	ZINC000408986653	570092557	/nfs/dbraw/zinc/09/25/57/570092557.db2.gz	CSXZEVURQWBZQZ-MFOYZWKCSA-N	-1	0	460.895	3.872	40	30		JHEBRM
C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000409044761	570108426	/nfs/dbraw/zinc/10/84/26/570108426.db2.gz	DDBSQVJFKFQWKD-OVCLIPMQSA-N	-1	0	460.229	3.580	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Br)c1	ZINC000408536650	570190472	/nfs/dbraw/zinc/19/04/72/570190472.db2.gz	SJDRIWVYQWVNTB-AWEZNQCLSA-N	-1	0	465.101	3.813	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC	ZINC000409192680	570162538	/nfs/dbraw/zinc/16/25/38/570162538.db2.gz	FBOQOKVUEHAILN-XSFVSMFZSA-N	-1	0	492.528	3.557	40	30		JHEBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Br)cc2Cl)C1=O	ZINC000408535254	570189920	/nfs/dbraw/zinc/18/99/20/570189920.db2.gz	NINFNOKVSJTYGP-LLVKDONJSA-N	-1	0	450.676	3.713	40	30		JHEBRM
COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(OC)c1OCC(=O)[O-]	ZINC000409282618	570191655	/nfs/dbraw/zinc/19/16/55/570191655.db2.gz	PWQQDKAPONCDNG-UHFFFAOYSA-N	-1	0	465.506	3.807	40	30		JHEBRM
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1ccc(Cl)cc1	ZINC000408586597	570208228	/nfs/dbraw/zinc/20/82/28/570208228.db2.gz	AQLLZLCRSARHEV-VCHYOVAHSA-N	-1	0	456.882	3.633	40	30		JHEBRM
COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1	ZINC000002654680	554270438	/nfs/dbraw/zinc/27/04/38/554270438.db2.gz	QOPSTVOTLHDFRH-UFFVCSGVSA-N	-1	0	468.524	3.686	40	30		JHEBRM
[O-]c1c(I)cc(I)cc1/C=N/N=C\c1ccco1	ZINC000016919205	556180350	/nfs/dbraw/zinc/18/03/50/556180350.db2.gz	OSPLYYWMKLKNQD-DHCAGBJJSA-N	-1	0	466.016	3.647	40	30		JHEBRM
CN1C(=O)[C@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N/c1ccc(Br)cc1	ZINC000101663411	569802631	/nfs/dbraw/zinc/80/26/31/569802631.db2.gz	SFLJFYGNJMCPCI-BIDVBJRCSA-N	-1	0	462.325	3.737	40	30		JHEBRM
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)C(=O)[C@H]12	ZINC000408718986	570026208	/nfs/dbraw/zinc/02/62/08/570026208.db2.gz	DGKIZLILGHXFJS-UBFBPUDLSA-N	-1	0	457.869	3.788	40	30		JHEBRM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccccc3)C1=O)CCCC2	ZINC000408739919	570031686	/nfs/dbraw/zinc/03/16/86/570031686.db2.gz	GNPVWUQYINSRKD-GIEPYWIESA-N	-1	0	455.561	3.570	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc2cnccc21	ZINC000408740770	570032009	/nfs/dbraw/zinc/03/20/09/570032009.db2.gz	HZLHBRCKLZJQRD-IMQYADFFSA-N	-1	0	453.321	3.764	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1I	ZINC000408742154	570032557	/nfs/dbraw/zinc/03/25/57/570032557.db2.gz	PRHNMCROJOLASY-IDTCLIEOSA-N	-1	0	483.718	3.711	40	30		JHEBRM
O=C([O-])COc1ccccc1/C=C1/SC(=Nc2ccccc2I)NC1=O	ZINC000408749037	570033485	/nfs/dbraw/zinc/03/34/85/570033485.db2.gz	KJXQCSAUOJBUIF-OQLLNIDSSA-N	-1	0	480.283	3.646	40	30		JHEBRM
COc1cccc(CN=Nc2ncc(F)c(N3CCCC3)n2)c1OCc1cccc(C(=O)[O-])c1	ZINC000226094614	570037156	/nfs/dbraw/zinc/03/71/56/570037156.db2.gz	FVOJGHJIGCQEDH-UVHMKAGCSA-N	-1	0	465.485	3.948	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br	ZINC000408780679	570041490	/nfs/dbraw/zinc/04/14/90/570041490.db2.gz	HVWUSIMQZIUIFP-XNTDXEJSSA-N	-1	0	459.683	3.781	40	30		JHEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	ZINC000408781627	570041648	/nfs/dbraw/zinc/04/16/48/570041648.db2.gz	DAVYQAFURFERNU-CPNJWEJPSA-N	-1	0	450.878	3.756	40	30		JHEBRM
C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	ZINC000408809907	570048812	/nfs/dbraw/zinc/04/88/12/570048812.db2.gz	SQKZGXXILXZFPK-CXUHLZMHSA-N	-1	0	471.853	3.878	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C)c2C)C1=O	ZINC000408810822	570049053	/nfs/dbraw/zinc/04/90/53/570049053.db2.gz	JQPWHZBNCPCSES-SFQUDFHCSA-N	-1	0	453.292	3.744	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc1Br	ZINC000408818993	570051436	/nfs/dbraw/zinc/05/14/36/570051436.db2.gz	ZFDIKSTZEHSBJA-LFIBNONCSA-N	-1	0	453.292	3.744	40	30		JHEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC#N)C2=O)cc1C	ZINC000408850696	570055430	/nfs/dbraw/zinc/05/54/30/570055430.db2.gz	CPUZIXSQQROPKW-GZTJUZNOSA-N	-1	0	454.280	3.635	40	30		JHEBRM
C#CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1OCC	ZINC000408911664	570073173	/nfs/dbraw/zinc/07/31/73/570073173.db2.gz	BQNCAWAGTCSYBP-CXUHLZMHSA-N	-1	0	487.281	3.665	40	30		JHEBRM
CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2cccc(C(=O)[O-])c2C)N(C)C1=O	ZINC000408932829	570080683	/nfs/dbraw/zinc/08/06/83/570080683.db2.gz	ZQWFUBYTBLIHIP-BUCZYZBOSA-N	-1	0	454.504	3.869	40	30		JHEBRM
O=C([O-])COc1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1	ZINC000408975136	570089567	/nfs/dbraw/zinc/08/95/67/570089567.db2.gz	ICLIYDMCNZYMAX-AFUMVMLFSA-N	-1	0	465.489	3.654	40	30		JHEBRM
C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(OC)c1OC	ZINC000409064405	570115876	/nfs/dbraw/zinc/11/58/76/570115876.db2.gz	GYGXJCQPSQNNCF-UHFFFAOYSA-N	-1	0	451.519	3.930	40	30		JHEBRM
CN1C(=O)/C(=C\c2cc(Cl)ccc2O)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	ZINC000409167337	570153656	/nfs/dbraw/zinc/15/36/56/570153656.db2.gz	IGMPFAPCOSSOSW-XFKFKZEQSA-N	-1	0	457.939	3.752	40	30		JHEBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Br)c(Cl)c2)C1=O	ZINC000408528007	570186507	/nfs/dbraw/zinc/18/65/07/570186507.db2.gz	APDHLFUVNAYCTN-NSHDSACASA-N	-1	0	450.676	3.713	40	30		JHEBRM
CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)ccc1O[C@H](C)C(=O)[O-]	ZINC000409287711	570193006	/nfs/dbraw/zinc/19/30/06/570193006.db2.gz	YIQCOUOZPWOUAR-CYBMUJFWSA-N	-1	0	488.338	3.854	40	30		JHEBRM
COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc([N+](=O)[O-])c1[O-]	ZINC000409288055	570193170	/nfs/dbraw/zinc/19/31/70/570193170.db2.gz	CEPKYOGKAAXKIN-UHFFFAOYSA-N	-1	0	461.272	3.787	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)[O-]	ZINC000409303196	570197355	/nfs/dbraw/zinc/19/73/55/570197355.db2.gz	GOXFRNVDABCYKB-UHFFFAOYSA-N	-1	0	495.127	3.576	40	30		JHEBRM
O=C([O-])COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I	ZINC000059105879	195388748	/nfs/dbraw/zinc/38/87/48/195388748.db2.gz	XGGOLZVTWZDCQZ-OVCLIPMQSA-N	-1	0	498.273	3.785	40	30		JHEBRM
C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1I	ZINC000059135185	195389597	/nfs/dbraw/zinc/38/95/97/195389597.db2.gz	CIELYSGGJQKHRF-XNTDXEJSSA-N	-1	0	490.228	3.949	40	30		JHEBRM
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)ccc1OC	ZINC000020491676	519129365	/nfs/dbraw/zinc/12/93/65/519129365.db2.gz	INNRBTRHQLYWIB-UHFFFAOYSA-N	-1	0	452.536	3.884	40	30		JHEBRM
COc1nccnc1[N-]S(=O)(=O)c1ccc(NC=CC(=O)c2ccc(Br)cc2)cc1	ZINC000006126091	525076349	/nfs/dbraw/zinc/07/63/49/525076349.db2.gz	CSUWYYZYLQQHPA-ZHACJKMWSA-N	-1	0	489.351	3.857	40	30		JHEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000059485702	569605303	/nfs/dbraw/zinc/60/53/03/569605303.db2.gz	UGLGICFLCZEICT-BEELRMNKSA-N	-1	0	470.610	3.924	40	30		JHEBRM
COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)[O-])o1	ZINC000033718685	569631708	/nfs/dbraw/zinc/63/17/08/569631708.db2.gz	NVPJAHGNFNPRBX-UFFVCSGVSA-N	-1	0	456.367	3.828	40	30		JHEBRM
CCN1C(=O)C(=Cc2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)C(=O)C1Nc1ccc(Cl)cc1	ZINC000066341561	569677237	/nfs/dbraw/zinc/67/72/37/569677237.db2.gz	IFAIVRQPMKMSRK-RDVSGVKWSA-N	-1	0	458.898	3.537	40	30		JHEBRM
CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(OC)c(OC)c3)cc2)s1	ZINC000100161698	569754388	/nfs/dbraw/zinc/75/43/88/569754388.db2.gz	ULDOWVCGYKCCLK-QXMHVHEDSA-N	-1	0	474.564	3.727	40	30		JHEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000118918541	569863379	/nfs/dbraw/zinc/86/33/79/569863379.db2.gz	QEYAEUZKMOAMQZ-LNRIXURASA-N	-1	0	458.599	3.758	40	30		JHEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000118934116	569864068	/nfs/dbraw/zinc/86/40/68/569864068.db2.gz	QEYAEUZKMOAMQZ-CWMLOPAQSA-N	-1	0	458.599	3.758	40	30		JHEBRM
CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])nc(Nc2ccc(F)cc2)[nH]1	ZINC000408720883	570026654	/nfs/dbraw/zinc/02/66/54/570026654.db2.gz	GYKSMNZCEQGYLI-ZVBGSRNCSA-N	-1	0	491.281	3.643	40	30		JHEBRM
O=[N+]([O-])c1ccc(N=NCc2cc(Br)c([O-])c(I)c2)nc1	ZINC000408738092	570031024	/nfs/dbraw/zinc/03/10/24/570031024.db2.gz	NLJJSUIINPNHSQ-FZSIALSZSA-N	-1	0	463.029	3.509	40	30		JHEBRM
CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)ccc1OCC(=O)[O-]	ZINC000408748255	570033197	/nfs/dbraw/zinc/03/31/97/570033197.db2.gz	AXIBDOCLUHCTSQ-VCHYOVAHSA-N	-1	0	457.464	3.657	40	30		JHEBRM
COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl	ZINC000408787654	570043490	/nfs/dbraw/zinc/04/34/90/570043490.db2.gz	DEMCVNBGARRKRC-BIQZSBNKSA-N	-1	0	460.895	3.824	40	30		JHEBRM
COC(=O)c1ccc(/N=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)c(C)c1	ZINC000408903865	570070149	/nfs/dbraw/zinc/07/01/49/570070149.db2.gz	AOPQYVYBLKHXFS-ZVBGSRNCSA-N	-1	0	483.258	3.609	40	30		JHEBRM
C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OC)cc2)C1=O	ZINC000408807159	570047822	/nfs/dbraw/zinc/04/78/22/570047822.db2.gz	GKOYKPYAVYHYLX-RCCKNPSSSA-N	-1	0	456.454	3.858	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O	ZINC000408812862	570049574	/nfs/dbraw/zinc/04/95/74/570049574.db2.gz	BXXFRRHSRXDHBH-SFQUDFHCSA-N	-1	0	455.333	3.601	40	30		JHEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1Br	ZINC000408814417	570049994	/nfs/dbraw/zinc/04/99/94/570049994.db2.gz	PKFLAUKJSJHFPS-SFQUDFHCSA-N	-1	0	499.317	3.857	40	30		JHEBRM
COCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccccc1	ZINC000254744513	570106225	/nfs/dbraw/zinc/10/62/25/570106225.db2.gz	DBBRYIRKIUNCCD-PIEXSKKPSA-N	-1	0	456.520	3.798	40	30		JHEBRM
C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000409059189	570113148	/nfs/dbraw/zinc/11/31/48/570113148.db2.gz	VDGCONHJOKBCII-OQLLNIDSSA-N	-1	0	460.229	3.580	40	30		JHEBRM
CCOC(=O)[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1	ZINC000409059548	570113414	/nfs/dbraw/zinc/11/34/14/570113414.db2.gz	QOICLXXNPWPLHT-ALYPTJATSA-N	-1	0	454.504	3.949	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(I)c1	ZINC000408529169	570187159	/nfs/dbraw/zinc/18/71/59/570187159.db2.gz	CHWFYCVGJZNQJM-AWEZNQCLSA-N	-1	0	467.650	3.546	40	30		JHEBRM
CCCCCCCCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000408538891	570191138	/nfs/dbraw/zinc/19/11/38/570191138.db2.gz	QZFPOIMHUKJAIU-UHFFFAOYSA-N	-1	0	453.333	3.946	40	30		JHEBRM
N#Cc1ccc(Cl)cc1N1C(=O)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-]	ZINC000409296211	570195305	/nfs/dbraw/zinc/19/53/05/570195305.db2.gz	SLMRGOPZMANIJL-NHCUHLMSSA-N	-1	0	474.856	3.536	40	30		JHEBRM
COc1cc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2O)cc(OC)c1OC	ZINC000004273578	194386772	/nfs/dbraw/zinc/38/67/72/194386772.db2.gz	QJSCZMCVQVCBAB-AWQFTUOYSA-N	-1	0	465.329	3.984	40	30		JHEBRM
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	ZINC000059104465	195387870	/nfs/dbraw/zinc/38/78/70/195387870.db2.gz	JZYLJABEALMRNZ-VGOFMYFVSA-N	-1	0	454.822	3.596	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	ZINC000015012485	518315564	/nfs/dbraw/zinc/31/55/64/518315564.db2.gz	XBRIJXAAVQROFC-BOPFTXTBSA-N	-1	0	483.318	3.835	40	30		JHEBRM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(NC(C)=O)cc1	ZINC000009097244	524642103	/nfs/dbraw/zinc/64/21/03/524642103.db2.gz	GRAWDGVUJOCYHG-OEAKJJBVSA-N	-1	0	483.506	3.809	40	30		JHEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CS)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000085902512	525313302	/nfs/dbraw/zinc/31/33/02/525313302.db2.gz	LJRWPDIUIZTLOJ-JTZMCUMBSA-N	-1	0	478.655	3.572	40	30		JHEBRM
CN1C(=O)[C@@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N/c1ccc(Br)cc1	ZINC000101663414	569802601	/nfs/dbraw/zinc/80/26/01/569802601.db2.gz	SFLJFYGNJMCPCI-GYKMOOBXSA-N	-1	0	462.325	3.737	40	30		JHEBRM
COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCC#N)c(OC)c3)C(=O)[O-])n[nH]2)c1	ZINC000408633350	569984468	/nfs/dbraw/zinc/98/44/68/569984468.db2.gz	MQIDYQQJZPAROC-OCKHKDLRSA-N	-1	0	468.491	3.618	40	30		JHEBRM
Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc(-c3ccc(O)c(C(=O)[O-])c3)o2)c1C	ZINC000408730630	570029073	/nfs/dbraw/zinc/02/90/73/570029073.db2.gz	SMUSPJRIKVIJBV-OPEKNORGSA-N	-1	0	485.460	4.483	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000408740566	570031937	/nfs/dbraw/zinc/03/19/37/570031937.db2.gz	HBMHOCMDYGYGOO-RVQTXVGNSA-N	-1	0	481.715	3.777	40	30		JHEBRM
C#CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	ZINC000408783262	570042395	/nfs/dbraw/zinc/04/23/95/570042395.db2.gz	NEULNZVTWXPVDM-LICLKQGHSA-N	-1	0	483.318	3.753	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2C)C1=O	ZINC000408797788	570044690	/nfs/dbraw/zinc/04/46/90/570044690.db2.gz	HABQVLXKFQLIGJ-SFQUDFHCSA-N	-1	0	453.292	3.744	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	ZINC000408806402	570047691	/nfs/dbraw/zinc/04/76/91/570047691.db2.gz	MYJANDAFNKTCTF-LICLKQGHSA-N	-1	0	483.318	3.753	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OCC	ZINC000408808791	570048457	/nfs/dbraw/zinc/04/84/57/570048457.db2.gz	GCQNUZCCIZQLKG-LFIBNONCSA-N	-1	0	469.291	3.526	40	30		JHEBRM
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O	ZINC000408826866	570052459	/nfs/dbraw/zinc/05/24/59/570052459.db2.gz	LNAYTOAOBHIKSY-NTEUORMPSA-N	-1	0	475.284	3.689	40	30		JHEBRM
COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Br)c3)S2)cc1	ZINC000408963026	570086592	/nfs/dbraw/zinc/08/65/92/570086592.db2.gz	LNWHYMSVUARAPQ-CXUHLZMHSA-N	-1	0	463.309	3.813	40	30		JHEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)OCC	ZINC000408983139	570091303	/nfs/dbraw/zinc/09/13/03/570091303.db2.gz	KWADQYYTTMWSEN-QNGOZBTKSA-N	-1	0	462.502	3.586	40	30		JHEBRM
CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(O[C@H](C)C(=O)[O-])c(OC)c3)C(=O)N2C)cc1	ZINC000409016084	570101159	/nfs/dbraw/zinc/10/11/59/570101159.db2.gz	SEVFSTGZFDONCC-ZMIAARLRSA-N	-1	0	484.530	3.958	40	30		JHEBRM
COCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccccc1	ZINC000254744507	570106178	/nfs/dbraw/zinc/10/61/78/570106178.db2.gz	DBBRYIRKIUNCCD-CQZOXYPNSA-N	-1	0	456.520	3.798	40	30		JHEBRM
CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1cccc(C(=O)[O-])c1	ZINC000254841932	570106321	/nfs/dbraw/zinc/10/63/21/570106321.db2.gz	VLRFRZGXEUKOJG-GOPRROFKSA-N	-1	0	480.283	3.929	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1O	ZINC000409148293	570147969	/nfs/dbraw/zinc/14/79/69/570147969.db2.gz	YDYPPPREEWGTFH-XDHOZWIPSA-N	-1	0	480.517	3.589	40	30		JHEBRM
COc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)cc1	ZINC000409205621	570167068	/nfs/dbraw/zinc/16/70/68/570167068.db2.gz	DDOVCYYBBIJMKW-WAPJZHGLSA-N	-1	0	452.810	3.543	40	30		JHEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)[O-])c(OC)c1	ZINC000409285592	570192396	/nfs/dbraw/zinc/19/23/96/570192396.db2.gz	UJOUKBDUBMHZDP-CYBMUJFWSA-N	-1	0	488.338	3.854	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)[O-])c2ccccc12	ZINC000409302538	570197129	/nfs/dbraw/zinc/19/71/29/570197129.db2.gz	GICWWFIYXKFTJM-GFCCVEGCSA-N	-1	0	453.296	3.950	40	30		JHEBRM
COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1OCC(=O)[O-]	ZINC000409306064	570198007	/nfs/dbraw/zinc/19/80/07/570198007.db2.gz	OXFWJKPPRGNABG-UHFFFAOYSA-N	-1	0	480.477	3.707	40	30		JHEBRM
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000409307693	570198390	/nfs/dbraw/zinc/19/83/90/570198390.db2.gz	ULPIVLQXMHFZKD-UHFFFAOYSA-N	-1	0	494.729	3.865	40	30		JHEBRM
C=CCn1c(Cc2ccc(Br)cc2)nnc1S([O-])=CC(=O)NCc1ccc(C)cc1	ZINC000035683070	519191543	/nfs/dbraw/zinc/19/15/43/519191543.db2.gz	YABFTSUZOGBZGE-SSEXGKCCSA-N	-1	0	487.423	3.550	40	30		JHEBRM
COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000009261482	521952315	/nfs/dbraw/zinc/95/23/15/521952315.db2.gz	JCTAELIBAHONMA-QRMZZTKZSA-N	-1	0	497.573	3.618	40	30		JHEBRM
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc([N+](=O)[O-])c1[O-]	ZINC000014408160	555808851	/nfs/dbraw/zinc/80/88/51/555808851.db2.gz	BBBMYJKFSWRSGG-OYMQMEHPSA-N	-1	0	469.453	3.535	40	30		JHEBRM
[O-]c1c(I)cc(I)cc1/C=N/N=C/c1ccccc1O	ZINC000016919803	556180373	/nfs/dbraw/zinc/18/03/73/556180373.db2.gz	MPSQXPPZTDGJLS-ZEELXFFVSA-N	-1	0	492.054	3.760	40	30		JHEBRM
C=CCSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)s1	ZINC000224660463	569952570	/nfs/dbraw/zinc/95/25/70/569952570.db2.gz	HVJYUBNEDYWZIV-UHFFFAOYSA-N	-1	0	468.626	3.642	40	30		JHEBRM
C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OCC	ZINC000408695775	570018079	/nfs/dbraw/zinc/01/80/79/570018079.db2.gz	ZAFLAVHMRUAZJK-XNTDXEJSSA-N	-1	0	463.328	3.817	40	30		JHEBRM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	ZINC000408740539	570031922	/nfs/dbraw/zinc/03/19/22/570031922.db2.gz	LJHKFHYRSYFQHZ-MHWRWJLKSA-N	-1	0	487.306	3.698	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNC1C=C[C@@H]2C(=O)c3ccccc3C(=O)C2=C1	ZINC000408743631	570032928	/nfs/dbraw/zinc/03/29/28/570032928.db2.gz	WKKDFJGDYCILQI-LGIKDATQSA-N	-1	0	489.940	3.540	40	30		JHEBRM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)c(Br)c3)C2=O)c1	ZINC000408768782	570038516	/nfs/dbraw/zinc/03/85/16/570038516.db2.gz	JHKAKFKMMCVLJO-MHWRWJLKSA-N	-1	0	454.280	3.635	40	30		JHEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)c(Br)c3)C2=O)cc1C	ZINC000408854770	570056297	/nfs/dbraw/zinc/05/62/97/570056297.db2.gz	AXFFHWDUXTXQDA-MHWRWJLKSA-N	-1	0	454.280	3.635	40	30		JHEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCC)cc3)C2=O)cc1Br	ZINC000408895859	570067042	/nfs/dbraw/zinc/06/70/42/570067042.db2.gz	FWOCDADLDYDOFS-AQTBWJFISA-N	-1	0	483.318	3.916	40	30		JHEBRM
CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCC(=O)[O-]	ZINC000408931475	570080140	/nfs/dbraw/zinc/08/01/40/570080140.db2.gz	MDTHYAHLDTWDCQ-YDZHTSKRSA-N	-1	0	463.328	3.898	40	30		JHEBRM
CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])c(OC)c3)C(=O)N2C)cc1	ZINC000409016081	570101177	/nfs/dbraw/zinc/10/11/77/570101177.db2.gz	SEVFSTGZFDONCC-UWRHONIHSA-N	-1	0	484.530	3.958	40	30		JHEBRM
C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	ZINC000409066443	570116505	/nfs/dbraw/zinc/11/65/05/570116505.db2.gz	NCSHQYIAXMVQSW-XDHOZWIPSA-N	-1	0	463.446	3.563	40	30		JHEBRM
C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OC	ZINC000409074219	570119360	/nfs/dbraw/zinc/11/93/60/570119360.db2.gz	YRHJMSBOTXXGAJ-UHFFFAOYSA-N	-1	0	475.541	3.934	40	30		JHEBRM
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000409172850	570155451	/nfs/dbraw/zinc/15/54/51/570155451.db2.gz	LZFBOJYNVWLBAC-CAOOACKPSA-N	-1	0	458.879	3.920	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3OCC)C2=O)cc(OCC)c1OC	ZINC000409232443	570178277	/nfs/dbraw/zinc/17/82/77/570178277.db2.gz	HUAFKKYTEVGTJZ-NBVRZTHBSA-N	-1	0	450.491	3.888	40	30		JHEBRM
COCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)[O-])SC1=Nc1ccc(OC)cc1	ZINC000409244239	570183384	/nfs/dbraw/zinc/18/33/84/570183384.db2.gz	ZXMYGAQVNSPZPU-CTQHVUFMSA-N	-1	0	486.546	3.806	40	30		JHEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)cc1	ZINC000408529880	570187385	/nfs/dbraw/zinc/18/73/85/570187385.db2.gz	DIKNADBEDSRHOO-ZDUSSCGKSA-N	-1	0	450.676	3.713	40	30		JHEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)c1	ZINC000408531361	570188144	/nfs/dbraw/zinc/18/81/44/570188144.db2.gz	GUECJRPHJWJUHM-ZDUSSCGKSA-N	-1	0	450.676	3.713	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)[O-]	ZINC000409282330	570191531	/nfs/dbraw/zinc/19/15/31/570191531.db2.gz	NGAZXIHQSWXQKS-CYBMUJFWSA-N	-1	0	487.354	3.522	40	30		JHEBRM
O=C([O-])COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1	ZINC000409287479	570193025	/nfs/dbraw/zinc/19/30/25/570193025.db2.gz	VTANYDCAJADSGZ-UHFFFAOYSA-N	-1	0	450.451	3.698	40	30		JHEBRM
COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)ccc1OCC(=O)[O-]	ZINC000409295802	570195166	/nfs/dbraw/zinc/19/51/66/570195166.db2.gz	GEEFXIDSCBAEAZ-UHFFFAOYSA-N	-1	0	474.311	3.637	40	30		JHEBRM
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])cc1	ZINC000409326247	570202174	/nfs/dbraw/zinc/20/21/74/570202174.db2.gz	IWQCLCWGLYQIMD-UHFFFAOYSA-N	-1	0	458.312	3.847	40	30		JHEBRM
CCN1C(=O)C(=Cc2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)C(=O)C1Nc1ccc(Cl)cc1	ZINC000016681422	521512008	/nfs/dbraw/zinc/51/20/08/521512008.db2.gz	IFAIVRQPMKMSRK-KAYVWQNESA-N	-1	0	458.898	3.537	40	30		JHEBRM
COc1cccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2[N+](=O)[O-])c1	ZINC000020754703	525772435	/nfs/dbraw/zinc/77/24/35/525772435.db2.gz	WUIKKDGAYYRVDA-HYARGMPZSA-N	-1	0	456.480	3.859	40	30		JHEBRM
COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc([N+](=O)[O-])c1[O-]	ZINC000014408157	555808888	/nfs/dbraw/zinc/80/88/88/555808888.db2.gz	BBBMYJKFSWRSGG-UUKODJQCSA-N	-1	0	469.453	3.535	40	30		JHEBRM
CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)c1	ZINC000015229914	555889261	/nfs/dbraw/zinc/88/92/61/555889261.db2.gz	PLSRODWWUDJLML-CPNJWEJPSA-N	-1	0	458.474	3.629	40	30		JHEBRM
CCN1CCN(CC(=O)N=C2[N-]c3ccccc3N=C(C)[C@H]2c2ccc(OC)c(OC)c2)CC1	ZINC000023352612	556048182	/nfs/dbraw/zinc/04/81/82/556048182.db2.gz	MQKVKDPWJXWAFR-VWLOTQADSA-N	-1	0	463.582	3.568	40	30		JHEBRM
[O-]c1c(I)cc(I)cc1/C=N\N=C\c1ccco1	ZINC000104098805	569840869	/nfs/dbraw/zinc/84/08/69/569840869.db2.gz	OSPLYYWMKLKNQD-NFKAIRTRSA-N	-1	0	466.016	3.647	40	30		JHEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000118918542	569863353	/nfs/dbraw/zinc/86/33/53/569863353.db2.gz	QEYAEUZKMOAMQZ-MJIMPJQYSA-N	-1	0	458.599	3.758	40	30		JHEBRM
O=C([O-])COc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1	ZINC000408748681	570033314	/nfs/dbraw/zinc/03/33/14/570033314.db2.gz	GJNVWPYORBVBQU-OQLLNIDSSA-N	-1	0	480.283	3.646	40	30		JHEBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1OCC#N	ZINC000408771872	570039056	/nfs/dbraw/zinc/03/90/56/570039056.db2.gz	IVABUWYJSDKBRT-CXUHLZMHSA-N	-1	0	484.306	3.643	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)OCC	ZINC000408776610	570040425	/nfs/dbraw/zinc/04/04/25/570040425.db2.gz	XFMNVYWECKHMCH-CPNJWEJPSA-N	-1	0	468.893	3.677	40	30		JHEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br	ZINC000408804584	570047005	/nfs/dbraw/zinc/04/70/05/570047005.db2.gz	YOFFCFZXBANXKS-OQLLNIDSSA-N	-1	0	472.251	3.589	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OC	ZINC000408807097	570047857	/nfs/dbraw/zinc/04/78/57/570047857.db2.gz	CARGJSSUQYXJFF-LICLKQGHSA-N	-1	0	499.386	3.918	40	30		JHEBRM
C#CCOc1c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)cc(Br)cc1OC	ZINC000408806988	570047924	/nfs/dbraw/zinc/04/79/24/570047924.db2.gz	BSYILMRQCQOLCE-WOJGMQOQSA-N	-1	0	499.386	3.918	40	30		JHEBRM
C#CCOc1c(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc(Br)cc1OC	ZINC000408810797	570049095	/nfs/dbraw/zinc/04/90/95/570049095.db2.gz	JTQDDPAECYYWGS-WOJGMQOQSA-N	-1	0	499.386	3.918	40	30		JHEBRM
C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(OC)cc2)C1=O	ZINC000408820018	570051604	/nfs/dbraw/zinc/05/16/04/570051604.db2.gz	UQWAWKJDEMYHDP-SFQUDFHCSA-N	-1	0	473.348	3.854	40	30		JHEBRM
C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1OC	ZINC000408878263	570061992	/nfs/dbraw/zinc/06/19/92/570061992.db2.gz	ZEBSINVPHZEBPH-LCYFTJDESA-N	-1	0	475.270	3.828	40	30		JHEBRM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC(=O)[O-])c(OC)c1	ZINC000408894878	570066879	/nfs/dbraw/zinc/06/68/79/570066879.db2.gz	JPCKCDGNHIGJHH-FQEVSTJZSA-N	-1	0	483.904	3.944	40	30		JHEBRM
CCOc1cccc(/N=C\c2cc(I)c(OCC(=O)[O-])c(OC)c2)c1	ZINC000408904917	570070411	/nfs/dbraw/zinc/07/04/11/570070411.db2.gz	QJDOOPHIIGWQJX-JMIUGGIZSA-N	-1	0	455.248	3.913	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1OCC	ZINC000408915149	570074927	/nfs/dbraw/zinc/07/49/27/570074927.db2.gz	VKBNZNWSZCWADU-CXUHLZMHSA-N	-1	0	487.281	3.665	40	30		JHEBRM
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC	ZINC000409062063	570114868	/nfs/dbraw/zinc/11/48/68/570114868.db2.gz	MSQAZBDQXDOTEJ-PTCVCPFRSA-N	-1	0	470.503	3.569	40	30		JHEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1OC	ZINC000409068589	570117479	/nfs/dbraw/zinc/11/74/79/570117479.db2.gz	UIFYFZFTJBOQNH-GHRIWEEISA-N	-1	0	450.878	3.756	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCC	ZINC000409071532	570118404	/nfs/dbraw/zinc/11/84/04/570118404.db2.gz	GVMOZTBONKWXTK-XSFVSMFZSA-N	-1	0	450.491	3.888	40	30		JHEBRM
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2OC)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000409073953	570119347	/nfs/dbraw/zinc/11/93/47/570119347.db2.gz	UYNYJENLMXYNDH-BYFAHHBGSA-N	-1	0	457.464	3.934	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCCC	ZINC000409075782	570120007	/nfs/dbraw/zinc/12/00/07/570120007.db2.gz	UEPZWWMPDWGJQM-CPNJWEJPSA-N	-1	0	465.462	3.787	40	30		JHEBRM
COCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)[O-])SC1=Nc1ccc(OC)cc1	ZINC000409244238	570183381	/nfs/dbraw/zinc/18/33/81/570183381.db2.gz	ZXMYGAQVNSPZPU-BHENRSJESA-N	-1	0	486.546	3.806	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc(Cl)c1	ZINC000408534165	570189342	/nfs/dbraw/zinc/18/93/42/570189342.db2.gz	LOJLGLZCFLAQOF-CQSZACIVSA-N	-1	0	467.650	3.546	40	30		JHEBRM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccccc3F)C1=O)CCCC2	ZINC000408534515	570189507	/nfs/dbraw/zinc/18/95/07/570189507.db2.gz	MGCHHVWATBZFDG-ZDUSSCGKSA-N	-1	0	457.483	3.544	40	30		JHEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)cc1	ZINC000408535766	570189986	/nfs/dbraw/zinc/18/99/86/570189986.db2.gz	ORJIUEHOGVBCHL-CYBMUJFWSA-N	-1	0	450.676	3.713	40	30		JHEBRM
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)[O-]	ZINC000409300542	570196605	/nfs/dbraw/zinc/19/66/05/570196605.db2.gz	ZPLVIHIVRCWMLT-UHFFFAOYSA-N	-1	0	458.312	3.802	40	30		JHEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)[O-]	ZINC000409309896	570198916	/nfs/dbraw/zinc/19/89/16/570198916.db2.gz	NSKPOGXKDMLTHV-CYBMUJFWSA-N	-1	0	488.338	3.854	40	30		JHEBRM
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)[O-]	ZINC000012663002	195081590	/nfs/dbraw/zinc/08/15/90/195081590.db2.gz	HZWGULSLCDETLM-YCWZHSHXSA-N	-1	0	493.666	3.789	40	30		JHEBRM
COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OCC(=O)[O-]	ZINC000059105919	195388954	/nfs/dbraw/zinc/38/89/54/195388954.db2.gz	POVHFUGTWFKWGS-OVCLIPMQSA-N	-1	0	481.299	3.952	40	30		JHEBRM
C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC	ZINC000009311335	519002260	/nfs/dbraw/zinc/00/22/60/519002260.db2.gz	KNQJKUKLDOOCQJ-GDNBJRDFSA-N	-1	0	473.348	3.854	40	30		JHEBRM
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2cccs2)c([O-])c1	ZINC000012491026	523536894	/nfs/dbraw/zinc/53/68/94/523536894.db2.gz	GMGQPJXAWKHBEW-VAWYXSNFSA-N	-1	0	456.564	3.679	40	30		JHEBRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NN=CC(=O)c3ccc(Br)cc3)cc21	ZINC000002274008	554128234	/nfs/dbraw/zinc/12/82/34/554128234.db2.gz	GVNOMTTZIUATIN-NUGSKGIGSA-N	-1	0	460.259	3.902	40	30		JHEBRM
CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1cccc(C(F)(F)F)c1	ZINC000100261518	569756527	/nfs/dbraw/zinc/75/65/27/569756527.db2.gz	BIFVDJDFBZXWTK-OEBSBLQASA-N	-1	0	451.426	3.994	40	30		JHEBRM
COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)c1[N+](=O)[O-]	ZINC000108222677	569859086	/nfs/dbraw/zinc/85/90/86/569859086.db2.gz	JGHUOSSCPMNRJB-QPJJXVBHSA-N	-1	0	452.379	3.648	40	30		JHEBRM
CC(C)[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-]	ZINC000118918779	569863446	/nfs/dbraw/zinc/86/34/46/569863446.db2.gz	LTZTXAMQQZBEQH-PPKXGXQMSA-N	-1	0	460.615	3.908	40	30		JHEBRM
C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])cc1OC	ZINC000408632715	569984041	/nfs/dbraw/zinc/98/40/41/569984041.db2.gz	JTUMITJBJZQMFH-JMIUGGIZSA-N	-1	0	468.487	3.992	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(OCC)c3)C2=O)cc(OC)c1OC	ZINC000408740201	570031816	/nfs/dbraw/zinc/03/18/16/570031816.db2.gz	DTNLQXUSYMMMEU-XDHOZWIPSA-N	-1	0	452.532	3.662	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(I)cc1	ZINC000408743650	570032955	/nfs/dbraw/zinc/03/29/55/570032955.db2.gz	WONIQCVFBUBOPT-IEEVUCOHSA-N	-1	0	483.718	3.711	40	30		JHEBRM
N#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000408772578	570039295	/nfs/dbraw/zinc/03/92/95/570039295.db2.gz	DBDLAPVORJMTQQ-XNTDXEJSSA-N	-1	0	460.671	3.671	40	30		JHEBRM
N#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br	ZINC000408775539	570040084	/nfs/dbraw/zinc/04/00/84/570040084.db2.gz	UHWUHJLZURBEJD-NTEUORMPSA-N	-1	0	460.671	3.671	40	30		JHEBRM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC#N)C2=O)c1	ZINC000408781562	570041679	/nfs/dbraw/zinc/04/16/79/570041679.db2.gz	ULJLTBZZSPWTMV-GZTJUZNOSA-N	-1	0	454.280	3.635	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O	ZINC000408810559	570048951	/nfs/dbraw/zinc/04/89/51/570048951.db2.gz	MHLFKPSVFYDIEC-QGOAFFKASA-N	-1	0	469.291	3.526	40	30		JHEBRM
C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC	ZINC000408817518	570050938	/nfs/dbraw/zinc/05/09/38/570050938.db2.gz	WBKLBIWUFYZTGM-GZTJUZNOSA-N	-1	0	456.882	3.979	40	30		JHEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1Cl	ZINC000408819872	570051615	/nfs/dbraw/zinc/05/16/15/570051615.db2.gz	YNHHFPPZXNVOOZ-SFQUDFHCSA-N	-1	0	454.866	3.748	40	30		JHEBRM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)[O-])c(OCC)c1	ZINC000408842700	570053920	/nfs/dbraw/zinc/05/39/20/570053920.db2.gz	PTXDBQPNCUEJHH-JOCHJYFZSA-N	-1	0	463.486	3.680	40	30		JHEBRM
COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)c1OCC(=O)[O-]	ZINC000408869159	570059106	/nfs/dbraw/zinc/05/91/06/570059106.db2.gz	RWBOHHHXTYWIFZ-NVNXTCNLSA-N	-1	0	481.299	3.952	40	30		JHEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc1Br	ZINC000408872538	570060070	/nfs/dbraw/zinc/06/00/70/570060070.db2.gz	FXROALODDFFGAQ-VBKFSLOCSA-N	-1	0	453.292	3.690	40	30		JHEBRM
C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000408900972	570068382	/nfs/dbraw/zinc/06/83/82/570068382.db2.gz	AYPSQCAKERRPGK-DEDYPNTBSA-N	-1	0	492.553	3.514	40	30		JHEBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC#N	ZINC000408985507	570092068	/nfs/dbraw/zinc/09/20/68/570092068.db2.gz	MMVGOKKSOCTUCT-CXUHLZMHSA-N	-1	0	484.306	3.643	40	30		JHEBRM
COc1cc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000409015746	570101077	/nfs/dbraw/zinc/10/10/77/570101077.db2.gz	SAHYSFDZECETDH-TUSGNJAQSA-N	-1	0	455.536	3.847	40	30		JHEBRM
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(=O)[O-]	ZINC000409041659	570107642	/nfs/dbraw/zinc/10/76/42/570107642.db2.gz	AYJAXWBYTLEZOF-OZDWGKQUSA-N	-1	0	471.123	3.635	40	30		JHEBRM
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1	ZINC000409059546	570113430	/nfs/dbraw/zinc/11/34/30/570113430.db2.gz	QOICLXXNPWPLHT-AHOKVHNWSA-N	-1	0	454.504	3.949	40	30		JHEBRM
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OCC(=O)[O-]	ZINC000409066524	570116671	/nfs/dbraw/zinc/11/66/71/570116671.db2.gz	NIRNRLCSFJVXQY-UHFFFAOYSA-N	-1	0	490.350	3.964	40	30		JHEBRM
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccccc1C#N	ZINC000409138270	570143288	/nfs/dbraw/zinc/14/32/88/570143288.db2.gz	ZGNKXTFFJVGXJN-CAOOACKPSA-N	-1	0	458.879	3.920	40	30		JHEBRM
CC(C)/N=C1\S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C(=O)N1C(C)C	ZINC000409209228	570168657	/nfs/dbraw/zinc/16/86/57/570168657.db2.gz	HWXOUQZTABDMNG-JTGLAQNZSA-N	-1	0	475.308	3.994	40	30		JHEBRM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccccc3C)C1=O)CCCC2	ZINC000408529366	570187123	/nfs/dbraw/zinc/18/71/23/570187123.db2.gz	CTRNQKSAFRMSMF-HNNXBMFYSA-N	-1	0	453.520	3.714	40	30		JHEBRM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(C)cc3)C1=O)CCCC2	ZINC000408535007	570189787	/nfs/dbraw/zinc/18/97/87/570189787.db2.gz	NFKQICULJTWPEH-MRXNPFEDSA-N	-1	0	453.520	3.714	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])c(Cl)c1	ZINC000409277637	570190102	/nfs/dbraw/zinc/19/01/02/570190102.db2.gz	CEMBXXQSTJGCFZ-JTQLQIEISA-N	-1	0	464.703	3.855	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Br)cc1	ZINC000408536315	570190327	/nfs/dbraw/zinc/19/03/27/570190327.db2.gz	QUFYVLSLGHWAEV-AWEZNQCLSA-N	-1	0	465.101	3.813	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c([N+](=O)[O-])c1	ZINC000409306492	570198109	/nfs/dbraw/zinc/19/81/09/570198109.db2.gz	PXXFUOROCJNDLS-UHFFFAOYSA-N	-1	0	451.664	3.871	40	30		JHEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)[O-]	ZINC000409309897	570198901	/nfs/dbraw/zinc/19/89/01/570198901.db2.gz	NSKPOGXKDMLTHV-ZDUSSCGKSA-N	-1	0	488.338	3.854	40	30		JHEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCC(=O)OC	ZINC000059135592	195390318	/nfs/dbraw/zinc/39/03/18/195390318.db2.gz	MKGOVWZPRFWMPU-WOJGMQOQSA-N	-1	0	468.437	3.621	40	30		JHEBRM
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(=O)[O-])c(Cl)c2)C1=O	ZINC000409051762	195503203	/nfs/dbraw/zinc/50/32/03/195503203.db2.gz	CJQVEYKYMYYOFJ-BOPFTXTBSA-N	-1	0	487.917	3.665	40	30		JHEBRM
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000015304287	523943237	/nfs/dbraw/zinc/94/32/37/523943237.db2.gz	FNHQEYMREDRGCH-QXJJSNKBSA-N	-1	0	453.451	3.540	40	30		JHEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000085902533	525312597	/nfs/dbraw/zinc/31/25/97/525312597.db2.gz	UGLGICFLCZEICT-QSUPNAQPSA-N	-1	0	470.610	3.924	40	30		JHEBRM
COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1OC	ZINC000006282474	554525671	/nfs/dbraw/zinc/52/56/71/554525671.db2.gz	BHKACVJLNKUYAT-XDQZKXAQSA-N	-1	0	451.475	3.547	40	30		JHEBRM
O=[N+]([O-])c1ccc(N=NCc2cccc(O)c2O)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000012564649	556060903	/nfs/dbraw/zinc/06/09/03/556060903.db2.gz	NKNDOCXHQLWQJZ-SRZZPIQSSA-N	-1	0	462.871	3.906	40	30		JHEBRM
O=[N+]([O-])c1cc(Br)c([O-])c(CN=Nc2nnnn2-c2cccc3ccccc32)c1	ZINC000038173113	563133019	/nfs/dbraw/zinc/13/30/19/563133019.db2.gz	PKCIVCICLRDWFO-KEBDBYFISA-N	-1	0	454.244	3.638	40	30		JHEBRM
CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1C#N	ZINC000113834401	569862195	/nfs/dbraw/zinc/86/21/95/569862195.db2.gz	VOIIRNHBBKIRHQ-VXLYETTFSA-N	-1	0	454.529	3.822	40	30		JHEBRM
C#CCOc1c(I)cc(C=C(Sc2n[nH]c(CCC)n2)C(=O)[O-])cc1OC	ZINC000408632827	569984074	/nfs/dbraw/zinc/98/40/74/569984074.db2.gz	TYUPQQVVIRRVLM-UVTDQMKNSA-N	-1	0	499.330	3.600	40	30		JHEBRM
CN(C)c1nc(=NN=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])nc(Nc2ccc(F)cc2)[nH]1	ZINC000408721331	570026824	/nfs/dbraw/zinc/02/68/24/570026824.db2.gz	OYHXWCIRFJAHPA-ZVBGSRNCSA-N	-1	0	491.281	3.643	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cc(C)ccc2C)C1=O	ZINC000408799878	570045166	/nfs/dbraw/zinc/04/51/66/570045166.db2.gz	IXWAGJZRVDCLET-SFQUDFHCSA-N	-1	0	453.292	3.744	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000408806398	570047680	/nfs/dbraw/zinc/04/76/80/570047680.db2.gz	MXIBJYCIFQMZNS-LFIBNONCSA-N	-1	0	459.683	3.781	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(OCC)ccc3OCC)C2=O)ccc1OCC#N	ZINC000408849143	570055152	/nfs/dbraw/zinc/05/51/52/570055152.db2.gz	VEVQLWHXDGADSY-HMMYKYKNSA-N	-1	0	475.501	3.781	40	30		JHEBRM
COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC(=O)[O-])c(OC)c3)S2)cc1	ZINC000408966716	570087623	/nfs/dbraw/zinc/08/76/23/570087623.db2.gz	QCQHZPUHSUPJEZ-CXUHLZMHSA-N	-1	0	493.335	3.821	40	30		JHEBRM
N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(I)c([O-])c([N+](=O)[O-])c1	ZINC000408977434	570090249	/nfs/dbraw/zinc/09/02/49/570090249.db2.gz	DIVRVKJHLXGQBW-UHFFFAOYSA-N	-1	0	458.215	4.088	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OC	ZINC000408983985	570091588	/nfs/dbraw/zinc/09/15/88/570091588.db2.gz	PBZQCYJZENMSPZ-BOPFTXTBSA-N	-1	0	483.318	3.699	40	30		JHEBRM
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)S1	ZINC000409090868	570124762	/nfs/dbraw/zinc/12/47/62/570124762.db2.gz	QXFZYOAPTGHDHS-ATVHPVEESA-N	-1	0	455.488	3.993	40	30		JHEBRM
COc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCc1ccccc1C#N	ZINC000409097934	570127408	/nfs/dbraw/zinc/12/74/08/570127408.db2.gz	OARJFHHJYHIKOZ-YBFXNURJSA-N	-1	0	454.529	3.822	40	30		JHEBRM
CC(C)N1c2ccccc2C(=N[N-]c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)C1=O	ZINC000409224569	570175534	/nfs/dbraw/zinc/17/55/34/570175534.db2.gz	KZEPSGOYDQYWBH-WEMUVCOSSA-N	-1	0	464.533	3.774	40	30		JHEBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Br)c(Cl)c2)C1=O	ZINC000408528000	570186515	/nfs/dbraw/zinc/18/65/15/570186515.db2.gz	APDHLFUVNAYCTN-LLVKDONJSA-N	-1	0	450.676	3.713	40	30		JHEBRM
N#Cc1ccc(Cl)cc1N1C(=O)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-]	ZINC000409296217	570195282	/nfs/dbraw/zinc/19/52/82/570195282.db2.gz	SLMRGOPZMANIJL-SFTDATJTSA-N	-1	0	474.856	3.536	40	30		JHEBRM
O=C([O-])COc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1[N+](=O)[O-]	ZINC000409296694	570195600	/nfs/dbraw/zinc/19/56/00/570195600.db2.gz	RAAATKVEQCZXNQ-UHFFFAOYSA-N	-1	0	450.451	3.698	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)[O-]	ZINC000409304643	570197596	/nfs/dbraw/zinc/19/75/96/570197596.db2.gz	KIQKUVZNRXAKLZ-UHFFFAOYSA-N	-1	0	494.729	3.729	40	30		JHEBRM
COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1OCC(=O)[O-]	ZINC000059105932	195389022	/nfs/dbraw/zinc/38/90/22/195389022.db2.gz	JIARDQUDDZCOLW-FRKPEAEDSA-N	-1	0	481.299	3.952	40	30		JHEBRM
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N	ZINC000059198164	195394518	/nfs/dbraw/zinc/39/45/18/195394518.db2.gz	NANBNEWWFHTBKK-XNTDXEJSSA-N	-1	0	456.252	3.867	40	30		JHEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC(=O)OC	ZINC000009311332	519124144	/nfs/dbraw/zinc/12/41/44/519124144.db2.gz	UCSHVMZYZPCPNW-BKUYFWCQSA-N	-1	0	492.528	3.649	40	30		JHEBRM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000009010221	527578724	/nfs/dbraw/zinc/57/87/24/527578724.db2.gz	SCABQMVPPIGGQE-HXUWFJFHSA-N	-1	0	483.433	3.726	40	30		JHEBRM
[O-]c1c(I)cc(I)cc1/C=N\N=C\c1ccccc1O	ZINC000005030491	554485642	/nfs/dbraw/zinc/48/56/42/554485642.db2.gz	MPSQXPPZTDGJLS-UEBQKXMZSA-N	-1	0	492.054	3.760	40	30		JHEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CS)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000008789064	554681160	/nfs/dbraw/zinc/68/11/60/554681160.db2.gz	LJRWPDIUIZTLOJ-XNRGUGSRSA-N	-1	0	478.655	3.572	40	30		JHEBRM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC(N)=O)C(=O)[O-])C2=O)cc1	ZINC000101014857	569779358	/nfs/dbraw/zinc/77/93/58/569779358.db2.gz	DZACIIQLAURPHA-CLEQQJOVSA-N	-1	0	464.609	3.956	40	30		JHEBRM
O=C([O-])c1ccc(NC2=CC(=NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1	ZINC000102629375	569814650	/nfs/dbraw/zinc/81/46/50/569814650.db2.gz	CSVLSTNIPOGBHM-QQTULTPQSA-N	-1	0	477.454	3.663	40	30		JHEBRM
O=C([O-])c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1	ZINC000102629392	569814688	/nfs/dbraw/zinc/81/46/88/569814688.db2.gz	FYRPXFOYLGHJPP-QOMWVZHYSA-N	-1	0	450.447	3.894	40	30		JHEBRM
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](CS)C(=O)[O-]	ZINC000118918875	569863482	/nfs/dbraw/zinc/86/34/82/569863482.db2.gz	RMDHGXDQIQAJFN-WXDSCORPSA-N	-1	0	491.650	3.710	40	30		JHEBRM
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-]	ZINC000118918842	569863520	/nfs/dbraw/zinc/86/35/20/569863520.db2.gz	WHJLNJKELQXEJE-ZMMWEIKOSA-N	-1	0	459.583	3.800	40	30		JHEBRM
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)[O-]	ZINC000118918915	569863529	/nfs/dbraw/zinc/86/35/29/569863529.db2.gz	HZWGULSLCDETLM-UMCNEUHASA-N	-1	0	493.666	3.789	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Br)c1	ZINC000408743145	570032832	/nfs/dbraw/zinc/03/28/32/570032832.db2.gz	UXNGBXCJEWFMQT-IEEVUCOHSA-N	-1	0	481.169	3.978	40	30		JHEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC	ZINC000408774580	570039952	/nfs/dbraw/zinc/03/99/52/570039952.db2.gz	MKTAVEYVHJRKFH-NTEUORMPSA-N	-1	0	472.881	3.597	40	30		JHEBRM
CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Cl)c1OCC(=O)[O-]	ZINC000408797242	570044640	/nfs/dbraw/zinc/04/46/40/570044640.db2.gz	QXFRIXRKMKCKRQ-HXUWFJFHSA-N	-1	0	483.904	3.944	40	30		JHEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1OCC	ZINC000408812022	570049380	/nfs/dbraw/zinc/04/93/80/570049380.db2.gz	BWMVVYTXYFAJQQ-GZTJUZNOSA-N	-1	0	454.935	3.890	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC	ZINC000408813637	570049818	/nfs/dbraw/zinc/04/98/18/570049818.db2.gz	OMQUGYWLQPWHPO-GZTJUZNOSA-N	-1	0	499.317	3.535	40	30		JHEBRM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC#N	ZINC000408982080	570091070	/nfs/dbraw/zinc/09/10/70/570091070.db2.gz	FNMROYIZNPGHFN-BOPFTXTBSA-N	-1	0	498.333	3.979	40	30		JHEBRM
O=C([O-])c1cccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c1	ZINC000408989957	570093609	/nfs/dbraw/zinc/09/36/09/570093609.db2.gz	JOSDBFITRHYIID-ATVHPVEESA-N	-1	0	490.526	3.996	40	30		JHEBRM
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O	ZINC000409051921	570110222	/nfs/dbraw/zinc/11/02/22/570110222.db2.gz	DHZPKPQXCZIKQZ-YBEGLDIGSA-N	-1	0	474.878	3.815	40	30		JHEBRM
C=CCN1C(=O)S/C(=C/c2cc(Br)c([O-])c(I)c2)C1=O	ZINC000409086228	570123270	/nfs/dbraw/zinc/12/32/70/570123270.db2.gz	GNLRNVPSGVDJGW-UXBLZVDNSA-N	-1	0	466.094	3.982	40	30		JHEBRM
C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409090693	570124728	/nfs/dbraw/zinc/12/47/28/570124728.db2.gz	NKTFXJBXVWQBKV-UDWIEESQSA-N	-1	0	466.515	3.807	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)[O-])c(Cl)c1	ZINC000409277640	570190121	/nfs/dbraw/zinc/19/01/21/570190121.db2.gz	CEMBXXQSTJGCFZ-SNVBAGLBSA-N	-1	0	464.703	3.855	40	30		JHEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)c1	ZINC000408537010	570190584	/nfs/dbraw/zinc/19/05/84/570190584.db2.gz	UINBATHIULDKMQ-CYBMUJFWSA-N	-1	0	450.676	3.713	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)C(=O)[O-]	ZINC000409281542	570191347	/nfs/dbraw/zinc/19/13/47/570191347.db2.gz	MVCUMOGIJXSQQG-SNVBAGLBSA-N	-1	0	464.703	3.855	40	30		JHEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])c(OC)c1	ZINC000409285599	570192364	/nfs/dbraw/zinc/19/23/64/570192364.db2.gz	UJOUKBDUBMHZDP-ZDUSSCGKSA-N	-1	0	488.338	3.854	40	30		JHEBRM
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000409294579	570194958	/nfs/dbraw/zinc/19/49/58/570194958.db2.gz	MRJBKUAULXWGKP-UHFFFAOYSA-N	-1	0	489.282	3.536	40	30		JHEBRM
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])cc1	ZINC000409296291	570195424	/nfs/dbraw/zinc/19/54/24/570195424.db2.gz	QIQAHCNZNITPKD-UHFFFAOYSA-N	-1	0	458.312	3.802	40	30		JHEBRM
C=CCn1c(Cc2ccc(Br)cc2)nnc1S([O-])=CC(=O)NCc1ccc(C)cc1	ZINC000035683069	519191998	/nfs/dbraw/zinc/19/19/98/519191998.db2.gz	YABFTSUZOGBZGE-PMERELPUSA-N	-1	0	487.423	3.550	40	30		JHEBRM
COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000009261479	521951807	/nfs/dbraw/zinc/95/18/07/521951807.db2.gz	JCTAELIBAHONMA-RXSVPLANSA-N	-1	0	497.573	3.618	40	30		JHEBRM
CO[C@H](/C=C/CC/C=C/C(=O)[O-])[C@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)CCCC1CC(=O)NC(=O)C1	ZINC000035464543	523818642	/nfs/dbraw/zinc/81/86/42/523818642.db2.gz	SLGMSTJSVRGVPB-ZRXKLKAHSA-N	-1	0	489.609	3.660	40	30	biogenic,in-vitro	JHEBRM
Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2cccc(Br)c2)C1=O	ZINC000013603131	555530720	/nfs/dbraw/zinc/53/07/20/555530720.db2.gz	ZKDDSIUUXZOQPN-MHWRWJLKSA-N	-1	0	488.301	3.597	40	30		JHEBRM
C=CCc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(CC)s2)cc1	ZINC000054360564	569590023	/nfs/dbraw/zinc/59/00/23/569590023.db2.gz	CHBGFFFEZCPDHW-UHFFFAOYSA-N	-1	0	458.565	3.647	40	30		JHEBRM
C=CCN1C(=O)[N-]C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O	ZINC000059418107	569602937	/nfs/dbraw/zinc/60/29/37/569602937.db2.gz	OBSROZWFOJVAGF-WJDWOHSUSA-N	-1	0	459.271	3.815	40	30		JHEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000118918543	569863390	/nfs/dbraw/zinc/86/33/90/569863390.db2.gz	QEYAEUZKMOAMQZ-VQXSEEPRSA-N	-1	0	458.599	3.758	40	30		JHEBRM
CC(C)[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-]	ZINC000118918782	569863480	/nfs/dbraw/zinc/86/34/80/569863480.db2.gz	LTZTXAMQQZBEQH-YNTGYZRSSA-N	-1	0	460.615	3.908	40	30		JHEBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)ccc1OCc1ccccc1C#N	ZINC000408692372	570015537	/nfs/dbraw/zinc/01/55/37/570015537.db2.gz	LAOXNJRALJVKHI-FYJGNVAPSA-N	-1	0	459.502	3.940	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c(O)c1	ZINC000408739840	570031617	/nfs/dbraw/zinc/03/16/17/570031617.db2.gz	AVZUITBWQWCJTR-RVQTXVGNSA-N	-1	0	452.717	3.575	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c(O)c1	ZINC000408739841	570031676	/nfs/dbraw/zinc/03/16/76/570031676.db2.gz	AVZUITBWQWCJTR-WUWVFJBVSA-N	-1	0	452.717	3.575	40	30		JHEBRM
COC(=O)c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1Cl	ZINC000408740015	570031770	/nfs/dbraw/zinc/03/17/70/570031770.db2.gz	CMTHZCPDTUFTPJ-BMZJSHLCSA-N	-1	0	494.754	3.656	40	30		JHEBRM
O=C([O-])COc1ccccc1/C=C1/SC(=Nc2cccc(I)c2)NC1=O	ZINC000408748351	570033228	/nfs/dbraw/zinc/03/32/28/570033228.db2.gz	CGAOGUHJYRKCLD-OVCLIPMQSA-N	-1	0	480.283	3.646	40	30		JHEBRM
COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)ccc1OCC(=O)[O-]	ZINC000408749895	570033753	/nfs/dbraw/zinc/03/37/53/570033753.db2.gz	USAJRBRBVIMWQW-FRKPEAEDSA-N	-1	0	463.855	3.612	40	30		JHEBRM
O=C([O-])COc1cccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)c1	ZINC000408749766	570033788	/nfs/dbraw/zinc/03/37/88/570033788.db2.gz	TYAIIZHLZWOKKQ-OQLLNIDSSA-N	-1	0	480.283	3.646	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc1Br	ZINC000408798406	570044810	/nfs/dbraw/zinc/04/48/10/570044810.db2.gz	IEAZPMVVQYXYIT-LFIBNONCSA-N	-1	0	453.292	3.744	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2cc(C)cc(C)c2)C1=O	ZINC000408817804	570051090	/nfs/dbraw/zinc/05/10/90/570051090.db2.gz	WUHIOQYVFDYSCE-LDADJPATSA-N	-1	0	469.360	3.909	40	30		JHEBRM
O=[N+]([O-])c1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1[O-]	ZINC000409031923	570105923	/nfs/dbraw/zinc/10/59/23/570105923.db2.gz	BMPUZWOXQVFBGT-OQOIWIOPSA-N	-1	0	475.058	3.619	40	30		JHEBRM
COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)[O-]	ZINC000409287743	570193038	/nfs/dbraw/zinc/19/30/38/570193038.db2.gz	YSLKVLPTGBBIJR-JTQLQIEISA-N	-1	0	494.729	3.864	40	30		JHEBRM
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)[O-]	ZINC000409298456	570196075	/nfs/dbraw/zinc/19/60/75/570196075.db2.gz	NFELYPDPIFJNDI-UHFFFAOYSA-N	-1	0	489.282	3.536	40	30		JHEBRM
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccc(F)cc1	ZINC000408590273	570209014	/nfs/dbraw/zinc/20/90/14/570209014.db2.gz	HCNUQEUEHFCANV-YBFXNURJSA-N	-1	0	454.454	3.509	40	30		JHEBRM
CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H]([C@]1(C)OC(=O)C(C)=C1[O-])[C@H]2C(=O)C=CC=CC	ZINC000100060293	291505260	/nfs/dbraw/zinc/50/52/60/291505260.db2.gz	POOKHYNGUAZJAE-NEIOYTCPSA-N	-1	0	496.556	3.551	40	30	biogenic,in-vitro	JHEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCC(=O)OC	ZINC000059136390	195391808	/nfs/dbraw/zinc/39/18/08/195391808.db2.gz	ZKVZNYPZJUVRHA-LFIBNONCSA-N	-1	0	484.505	3.786	40	30		JHEBRM
C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)n1	ZINC000016788567	519082848	/nfs/dbraw/zinc/08/28/48/519082848.db2.gz	MURSWUNULNNHLR-UHFFFAOYSA-N	-1	0	490.998	3.868	40	30		JHEBRM
CO[C@H](/C=C/CC/C=C/C(=O)[O-])[C@@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)CCCC1CC(=O)NC(=O)C1	ZINC000035464540	523818267	/nfs/dbraw/zinc/81/82/67/523818267.db2.gz	SLGMSTJSVRGVPB-YPFJYYQDSA-N	-1	0	489.609	3.660	40	30	biogenic,in-vitro	JHEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CS)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000085902509	525314423	/nfs/dbraw/zinc/31/44/23/525314423.db2.gz	LJRWPDIUIZTLOJ-OQFCKVKBSA-N	-1	0	478.655	3.572	40	30		JHEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000008789129	554681416	/nfs/dbraw/zinc/68/14/16/554681416.db2.gz	UGLGICFLCZEICT-NWEWDCQVSA-N	-1	0	470.610	3.924	40	30		JHEBRM
CCOc1cc(C=NNc2nc3ccccc3s2)ccc1OC(=O)C[C@@H]1SC(=O)[N-]C1=O	ZINC000028295065	556330304	/nfs/dbraw/zinc/33/03/04/556330304.db2.gz	GTOZDWJBFDBPIP-CBVHTYNASA-N	-1	0	470.532	3.788	40	30		JHEBRM
COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3ccc(C#N)cc3)CC[C@H]1CC(=O)[O-])=NCC2	ZINC000049590392	560083683	/nfs/dbraw/zinc/08/36/83/560083683.db2.gz	VXHWLVQVNGZDIB-FPOVZHCZSA-N	-1	0	475.545	3.564	40	30	biogenic,in-vitro	JHEBRM
O=C1Nc2ccccc2/C1=N/N=C/c1cc(Br)cc(I)c1[O-]	ZINC000036617120	569778343	/nfs/dbraw/zinc/77/83/43/569778343.db2.gz	JCXJEWSZHTWOJR-CNHKJKLMSA-N	-1	0	470.064	3.535	40	30		JHEBRM
C=CCSc1nnc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)s1	ZINC000225315591	569990061	/nfs/dbraw/zinc/99/00/61/569990061.db2.gz	YEYCFSKYLQQVLX-UHFFFAOYSA-N	-1	0	470.667	3.965	40	30		JHEBRM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OCC	ZINC000408693869	570016478	/nfs/dbraw/zinc/01/64/78/570016478.db2.gz	ADDCTDNTTVLZDY-XNTDXEJSSA-N	-1	0	463.328	3.817	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Br)cc1	ZINC000408740007	570031749	/nfs/dbraw/zinc/03/17/49/570031749.db2.gz	CLNQIJMWVXNTCA-UMXKZIAQSA-N	-1	0	481.169	3.978	40	30		JHEBRM
COc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1Cl	ZINC000408741945	570032471	/nfs/dbraw/zinc/03/24/71/570032471.db2.gz	OJGILMPVPPOEMN-FCQRQVBFSA-N	-1	0	466.744	3.878	40	30		JHEBRM
CCc1ccc(N=C2NC(=O)C(=Cc3c(O)n(-c4ccc(Cl)cc4)c(=S)[n-]c3=O)S2)cc1	ZINC000408763127	570037319	/nfs/dbraw/zinc/03/73/19/570037319.db2.gz	NPLUJDZEXQPBLC-FDIDWWNZSA-N	-1	0	484.990	3.701	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	ZINC000408798435	570044832	/nfs/dbraw/zinc/04/48/32/570044832.db2.gz	IHYMQFVFOGQOIU-OVCLIPMQSA-N	-1	0	489.709	3.790	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc1OC	ZINC000408803114	570046426	/nfs/dbraw/zinc/04/64/26/570046426.db2.gz	LJABCXVBYWFACB-MHWRWJLKSA-N	-1	0	483.318	3.753	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O	ZINC000408902008	570069140	/nfs/dbraw/zinc/06/91/40/570069140.db2.gz	DLUWWSPYMANCKI-MHWRWJLKSA-N	-1	0	457.280	3.558	40	30		JHEBRM
COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])S2)cc1	ZINC000408967807	570088103	/nfs/dbraw/zinc/08/81/03/570088103.db2.gz	XJNMDZVHXXBALS-VGOFMYFVSA-N	-1	0	450.270	3.963	40	30		JHEBRM
O=[N+]([O-])c1cc(Cl)cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1[O-]	ZINC000408975135	570089545	/nfs/dbraw/zinc/08/95/45/570089545.db2.gz	HZRUUESIUPEGIV-YDZHTSKRSA-N	-1	0	468.905	3.741	40	30		JHEBRM
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC#N)C2=O)cc1	ZINC000408992176	570094332	/nfs/dbraw/zinc/09/43/32/570094332.db2.gz	SEYNJBMSWAJQLL-ATVHPVEESA-N	-1	0	454.280	3.580	40	30		JHEBRM
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1	ZINC000409054410	570111139	/nfs/dbraw/zinc/11/11/39/570111139.db2.gz	JOFSGCVIJQLCNY-CDYFAGBUSA-N	-1	0	454.504	3.951	40	30		JHEBRM
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc([N+](=O)[O-])cc(OCC)c2[O-])C1=O	ZINC000409057974	570112673	/nfs/dbraw/zinc/11/26/73/570112673.db2.gz	XEJQQSFMJXEGBG-WQRHYEAKSA-N	-1	0	498.513	3.869	40	30		JHEBRM
C#CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc([N+](=O)[O-])cc1OC	ZINC000409060455	570113851	/nfs/dbraw/zinc/11/38/51/570113851.db2.gz	VLADKMLGXPESRT-ZDQJFFFYSA-N	-1	0	467.459	3.547	40	30		JHEBRM
CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)[O-])c(Br)c2)C2=C1CCCC2=O	ZINC000409072785	570118970	/nfs/dbraw/zinc/11/89/70/570118970.db2.gz	KZNWNYIAWRNCBG-UHFFFAOYSA-N	-1	0	460.324	3.956	40	30		JHEBRM
C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)[O-])C2=O)cc1Br	ZINC000409134368	570141517	/nfs/dbraw/zinc/14/15/17/570141517.db2.gz	NZZVPUATCUWYLR-WDZFZDKYSA-N	-1	0	477.130	3.897	40	30		JHEBRM
CCCN1c2ccccc2C(=N[N-]c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)C1=O	ZINC000409222445	570174944	/nfs/dbraw/zinc/17/49/44/570174944.db2.gz	CSARTHLASHBZOW-WEMUVCOSSA-N	-1	0	464.533	3.775	40	30		JHEBRM
O=C([O-])CNc1nc(-c2cccc(OC(F)(F)F)c2)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1	ZINC000328963796	570179590	/nfs/dbraw/zinc/17/95/90/570179590.db2.gz	BROARZQFMNFBEQ-UHFFFAOYSA-N	-1	0	491.323	4.534	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000409277795	570190237	/nfs/dbraw/zinc/19/02/37/570190237.db2.gz	CASVFGOWZKYYJZ-UHFFFAOYSA-N	-1	0	496.115	3.980	40	30		JHEBRM
Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c(C)c1	ZINC000408536354	570190464	/nfs/dbraw/zinc/19/04/64/570190464.db2.gz	RAPAORRQRPEVSN-OAHLLOKOSA-N	-1	0	461.259	3.510	40	30		JHEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)[O-])c1	ZINC000409319386	570200853	/nfs/dbraw/zinc/20/08/53/570200853.db2.gz	FHMRASXZABFJHW-CYBMUJFWSA-N	-1	0	458.312	3.846	40	30		JHEBRM
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](CS)C(=O)[O-]	ZINC000008964723	554838694	/nfs/dbraw/zinc/83/86/94/554838694.db2.gz	RMDHGXDQIQAJFN-ADRJBNASSA-N	-1	0	491.650	3.710	40	30		JHEBRM
CCCC/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)S1)c1ccccc1	ZINC000013423973	555397873	/nfs/dbraw/zinc/39/78/73/555397873.db2.gz	NPYNPUAUHNZYJS-KQAYJTRBSA-N	-1	0	452.536	3.896	40	30		JHEBRM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1OC	ZINC000014132660	555700371	/nfs/dbraw/zinc/70/03/71/555700371.db2.gz	JPPKPCCMEFXYIT-XNTDXEJSSA-N	-1	0	471.307	3.997	40	30		JHEBRM
[O-]c1c(I)cc(I)cc1/C=N\N=C/c1ccccc1O	ZINC000016919793	556180315	/nfs/dbraw/zinc/18/03/15/556180315.db2.gz	MPSQXPPZTDGJLS-MZAUSLISSA-N	-1	0	492.054	3.760	40	30		JHEBRM
CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000033460216	569626647	/nfs/dbraw/zinc/62/66/47/569626647.db2.gz	JIOSUQGITCHDDE-LSHDLFTRSA-N	-1	0	466.357	3.553	40	30		JHEBRM
CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(C(=O)[O-])c2)c(OCC)c1	ZINC000033584378	569628287	/nfs/dbraw/zinc/62/82/87/569628287.db2.gz	QAGJZPUECGIXAZ-FOKLQQMPSA-N	-1	0	480.384	3.943	40	30		JHEBRM
CCOc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)s1	ZINC000101667904	569802795	/nfs/dbraw/zinc/80/27/95/569802795.db2.gz	TUZVAEBFQJSODZ-VXLYETTFSA-N	-1	0	483.369	3.956	40	30		JHEBRM
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](CS)C(=O)[O-]	ZINC000118918876	569863511	/nfs/dbraw/zinc/86/35/11/569863511.db2.gz	RMDHGXDQIQAJFN-JKISNFFISA-N	-1	0	491.650	3.710	40	30		JHEBRM
C#CCOc1ccc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])cc1OC	ZINC000408635084	569985552	/nfs/dbraw/zinc/98/55/52/569985552.db2.gz	YQDAJVJNPZGEHX-JMIUGGIZSA-N	-1	0	467.503	3.727	40	30		JHEBRM
O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000408740044	570031743	/nfs/dbraw/zinc/03/17/43/570031743.db2.gz	CPWIFBKCTATYED-ACAGNQJTSA-N	-1	0	465.241	3.863	40	30		JHEBRM
COc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1Cl	ZINC000408741946	570032457	/nfs/dbraw/zinc/03/24/57/570032457.db2.gz	OJGILMPVPPOEMN-UWPAOYMWSA-N	-1	0	466.744	3.878	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc2ncccc2c1	ZINC000408742755	570032657	/nfs/dbraw/zinc/03/26/57/570032657.db2.gz	SOOFOHJCAMYRFT-IMQYADFFSA-N	-1	0	453.321	3.764	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC#N	ZINC000408786389	570043307	/nfs/dbraw/zinc/04/33/07/570043307.db2.gz	JFBNVMJTEFRNHN-KGENOOAVSA-N	-1	0	459.502	3.999	40	30		JHEBRM
C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC	ZINC000408804850	570047118	/nfs/dbraw/zinc/04/71/18/570047118.db2.gz	ZSGUZSLIAFSEOX-GZTJUZNOSA-N	-1	0	456.882	3.979	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(CC)cc2)C1=O	ZINC000408805644	570047343	/nfs/dbraw/zinc/04/73/43/570047343.db2.gz	BJKSYZLNODPBOP-QGOAFFKASA-N	-1	0	453.292	3.690	40	30		JHEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC	ZINC000408809847	570048756	/nfs/dbraw/zinc/04/87/56/570048756.db2.gz	SCVOKQOQBWHIGK-OVCLIPMQSA-N	-1	0	459.285	3.989	40	30		JHEBRM
C#CCOc1c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)cc1OC	ZINC000408810276	570048904	/nfs/dbraw/zinc/04/89/04/570048904.db2.gz	KFZYCTHCPQGLCL-WOJGMQOQSA-N	-1	0	483.318	3.753	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC	ZINC000408817624	570051096	/nfs/dbraw/zinc/05/10/96/570051096.db2.gz	WRJYHCAGABFWOS-LICLKQGHSA-N	-1	0	499.386	3.918	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC(=O)OC	ZINC000408842985	570053995	/nfs/dbraw/zinc/05/39/95/570053995.db2.gz	CQPMQHHHWUSLCL-FYJGNVAPSA-N	-1	0	492.528	3.649	40	30		JHEBRM
C#CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC	ZINC000408901132	570068615	/nfs/dbraw/zinc/06/86/15/570068615.db2.gz	WCKPGGIEQFAWQN-PDGQHHTCSA-N	-1	0	468.893	3.816	40	30		JHEBRM
COc1cc(/C=N\c2ccc(N(C)C)cc2)cc(I)c1OCC(=O)[O-]	ZINC000408904898	570070435	/nfs/dbraw/zinc/07/04/35/570070435.db2.gz	QDNYPQJCKMMRAB-JMIUGGIZSA-N	-1	0	454.264	3.580	40	30		JHEBRM
CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1	ZINC000408911257	570072826	/nfs/dbraw/zinc/07/28/26/570072826.db2.gz	MMNDUHCWDAJPQH-CDYFAGBUSA-N	-1	0	470.503	3.569	40	30		JHEBRM
O=[N+]([O-])c1cc(Cl)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-]	ZINC000408974749	570089491	/nfs/dbraw/zinc/08/94/91/570089491.db2.gz	DDHQBFLFNTVMEW-LPYMAVHISA-N	-1	0	460.926	3.565	40	30		JHEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)OC	ZINC000408989072	570093381	/nfs/dbraw/zinc/09/33/81/570093381.db2.gz	JRNGPAGAMRJIOO-ZDLGFXPLSA-N	-1	0	498.919	3.604	40	30		JHEBRM
COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C(=O)[N-]C2=S)cc1	ZINC000409008749	570098735	/nfs/dbraw/zinc/09/87/35/570098735.db2.gz	DWTQFBDCMCNKRV-LPYMAVHISA-N	-1	0	456.527	3.806	40	30		JHEBRM
C#CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc([N+](=O)[O-])cc1OC	ZINC000409056540	570111968	/nfs/dbraw/zinc/11/19/68/570111968.db2.gz	HHJABKLPVRPWDH-CDYFAGBUSA-N	-1	0	481.486	3.938	40	30		JHEBRM
C#CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc([N+](=O)[O-])cc1OC	ZINC000409057020	570112189	/nfs/dbraw/zinc/11/21/89/570112189.db2.gz	GEWVNINLLRSCMG-ZDQJFFFYSA-N	-1	0	467.459	3.547	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCCC	ZINC000409071859	570118662	/nfs/dbraw/zinc/11/86/62/570118662.db2.gz	QEGATFTVWYPXPO-XDHOZWIPSA-N	-1	0	465.462	3.787	40	30		JHEBRM
C[C@H](CCC(=O)[O-])[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	ZINC000257641830	570154119	/nfs/dbraw/zinc/15/41/19/570154119.db2.gz	YBGBNHHXOJXFNM-RPYGXXDKSA-N	-1	0	460.611	3.926	40	30	endogenous,in-man	JHEBRM
C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)c1	ZINC000409191643	570162161	/nfs/dbraw/zinc/16/21/61/570162161.db2.gz	JYSZTDTXVUKGKC-QNGOZBTKSA-N	-1	0	462.502	3.548	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1I	ZINC000408535259	570189839	/nfs/dbraw/zinc/18/98/39/570189839.db2.gz	NIQUDMCPCLZCNH-GFCCVEGCSA-N	-1	0	467.650	3.546	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000409278125	570190242	/nfs/dbraw/zinc/19/02/42/570190242.db2.gz	CZNCBAAYKPKTDD-UHFFFAOYSA-N	-1	0	451.664	3.871	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)[O-])c2ccccc12	ZINC000409279520	570190682	/nfs/dbraw/zinc/19/06/82/570190682.db2.gz	HGPHKWYQMNKNDN-UHFFFAOYSA-N	-1	0	453.296	3.643	40	30		JHEBRM
COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1OCC(=O)[O-]	ZINC000409279822	570190828	/nfs/dbraw/zinc/19/08/28/570190828.db2.gz	IOSHBAMMHSMTPJ-UHFFFAOYSA-N	-1	0	474.311	3.637	40	30		JHEBRM
CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc([N+](=O)[O-])c1[O-]	ZINC000409285745	570192485	/nfs/dbraw/zinc/19/24/85/570192485.db2.gz	WZVRMNHKRVKFTL-UHFFFAOYSA-N	-1	0	461.272	3.616	40	30		JHEBRM
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(OC)c1	ZINC000409319756	570201009	/nfs/dbraw/zinc/20/10/09/570201009.db2.gz	LIDUUWBTICXEOC-UHFFFAOYSA-N	-1	0	488.338	3.856	40	30		JHEBRM
COc1ccc(C(=O)/C=C/C(=O)N(CCc2cccc(C)c2)CC(=O)NC2CCCCC2)c([O-])c1	ZINC000012491022	523534899	/nfs/dbraw/zinc/53/48/99/523534899.db2.gz	LPMORXJNALBECF-BUHFOSPRSA-N	-1	0	478.589	3.968	40	30		JHEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000008762378	525351058	/nfs/dbraw/zinc/35/10/58/525351058.db2.gz	QEYAEUZKMOAMQZ-NNGWHZRZSA-N	-1	0	458.599	3.758	40	30		JHEBRM
[O-]c1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1	ZINC000016383216	526323950	/nfs/dbraw/zinc/32/39/50/526323950.db2.gz	HWXMYXYNUNWACG-SRZZPIQSSA-N	-1	0	466.771	3.640	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(I)cc1	ZINC000408743651	570032946	/nfs/dbraw/zinc/03/29/46/570032946.db2.gz	WONIQCVFBUBOPT-UMXKZIAQSA-N	-1	0	483.718	3.711	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCC(=O)OCC	ZINC000408781331	570041686	/nfs/dbraw/zinc/04/16/86/570041686.db2.gz	BOQLEYQEGUXZOK-KGENOOAVSA-N	-1	0	492.528	3.731	40	30		JHEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1I	ZINC000408784464	570042553	/nfs/dbraw/zinc/04/25/53/570042553.db2.gz	CCSNLWSMQADZRJ-LFIBNONCSA-N	-1	0	488.281	3.831	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC	ZINC000408803536	570046620	/nfs/dbraw/zinc/04/66/20/570046620.db2.gz	QFOSBYMVKNIEEP-GZTJUZNOSA-N	-1	0	499.317	3.535	40	30		JHEBRM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC	ZINC000408900113	570068206	/nfs/dbraw/zinc/06/82/06/570068206.db2.gz	ROPRGUKCZHJOGK-WJDWOHSUSA-N	-1	0	471.307	3.997	40	30		JHEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)OC	ZINC000408989743	570093634	/nfs/dbraw/zinc/09/36/34/570093634.db2.gz	LVQQRECEUGODQW-STZFKDTASA-N	-1	0	492.528	3.594	40	30		JHEBRM
COCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccc(OC)cc1	ZINC000409018045	570101884	/nfs/dbraw/zinc/10/18/84/570101884.db2.gz	HETWXYQCVIVCAL-BXJNMILLSA-N	-1	0	486.546	3.806	40	30		JHEBRM
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(Br)cc1OCC(=O)[O-]	ZINC000409040412	570107306	/nfs/dbraw/zinc/10/73/06/570107306.db2.gz	UDJKCSFKBRLBJO-OZDWGKQUSA-N	-1	0	471.123	3.635	40	30		JHEBRM
CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)ccc1OCC(=O)OC	ZINC000409058276	570112827	/nfs/dbraw/zinc/11/28/27/570112827.db2.gz	NLFOZLPLKBHDKP-CFPRZNBBSA-N	-1	0	484.530	3.959	40	30		JHEBRM
C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OCC	ZINC000409065006	570115932	/nfs/dbraw/zinc/11/59/32/570115932.db2.gz	KBIPVZIRCOAEOO-UHFFFAOYSA-N	-1	0	463.530	3.985	40	30		JHEBRM
C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC	ZINC000409066343	570116542	/nfs/dbraw/zinc/11/65/42/570116542.db2.gz	AEYAWNBPPXNDPJ-XSFVSMFZSA-N	-1	0	477.473	3.953	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCC	ZINC000409075910	570119993	/nfs/dbraw/zinc/11/99/93/570119993.db2.gz	ZANSELOQYJDNGW-CPNJWEJPSA-N	-1	0	465.462	3.787	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1	ZINC000409196865	570163792	/nfs/dbraw/zinc/16/37/92/570163792.db2.gz	ZLTQOKXLPIGDCU-RCCKNPSSSA-N	-1	0	462.502	3.548	40	30		JHEBRM
COCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)[O-])SC1=Nc1ccccc1	ZINC000409240916	570181858	/nfs/dbraw/zinc/18/18/58/570181858.db2.gz	MDLMYVNIXHMWTH-WTJPDHLOSA-N	-1	0	456.520	3.798	40	30		JHEBRM
Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1C	ZINC000408528338	570186614	/nfs/dbraw/zinc/18/66/14/570186614.db2.gz	AYSICRUWKRNBJK-MRXNPFEDSA-N	-1	0	461.259	3.510	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(I)cc1	ZINC000408528328	570186697	/nfs/dbraw/zinc/18/66/97/570186697.db2.gz	AXAPDMQNKAWNHA-CQSZACIVSA-N	-1	0	467.650	3.546	40	30		JHEBRM
Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1C	ZINC000408528332	570186724	/nfs/dbraw/zinc/18/67/24/570186724.db2.gz	AYSICRUWKRNBJK-INIZCTEOSA-N	-1	0	461.259	3.510	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccccc1Cl	ZINC000408531309	570188010	/nfs/dbraw/zinc/18/80/10/570188010.db2.gz	GRCJVBBLVJGZGS-LBPRGKRZSA-N	-1	0	467.650	3.546	40	30		JHEBRM
CCCC/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)S1)c1ccccc1	ZINC000013423972	519887187	/nfs/dbraw/zinc/88/71/87/519887187.db2.gz	NPYNPUAUHNZYJS-KQBNZFRXSA-N	-1	0	452.536	3.896	40	30		JHEBRM
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c([O-])c1	ZINC000012491015	523535735	/nfs/dbraw/zinc/53/57/35/523535735.db2.gz	PDVMBRVMTLWCSP-CCEZHUSRSA-N	-1	0	480.561	3.626	40	30		JHEBRM
[O-]c1c(I)cc(I)cc1/C=N/c1cccnc1	ZINC000016429881	526331354	/nfs/dbraw/zinc/33/13/54/526331354.db2.gz	YZNPBFSMLGYRMU-OMCISZLKSA-N	-1	0	450.017	3.747	40	30		JHEBRM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccccc2)cc1OC	ZINC000013425480	555399703	/nfs/dbraw/zinc/39/97/03/555399703.db2.gz	SQRVFRXLTAGYPW-JOCHJYFZSA-N	-1	0	453.491	3.927	40	30		JHEBRM
Cc1n[n-]c(=NN=Cc2ccc(Br)o2)nc1NN=Cc1ccc(Br)o1	ZINC000027579527	556299904	/nfs/dbraw/zinc/29/99/04/556299904.db2.gz	JUVXDMNHYMHKRD-PGUOUAKWSA-N	-1	0	469.097	3.783	40	30		JHEBRM
CCOc1cc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc([N+](=O)[O-])c1[O-]	ZINC000408726831	570028223	/nfs/dbraw/zinc/02/82/23/570028223.db2.gz	NGMAYCPXMHFLQC-MFKUBSTISA-N	-1	0	486.492	3.661	40	30		JHEBRM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccccc3)C1=O)CCCC2	ZINC000408739918	570031591	/nfs/dbraw/zinc/03/15/91/570031591.db2.gz	GNPVWUQYINSRKD-AQXNZCSYSA-N	-1	0	455.561	3.570	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Br)c1	ZINC000408743148	570032824	/nfs/dbraw/zinc/03/28/24/570032824.db2.gz	UXNGBXCJEWFMQT-UMXKZIAQSA-N	-1	0	481.169	3.978	40	30		JHEBRM
O=C([O-])COc1ccccc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2Br)NC1=O	ZINC000408749618	570033691	/nfs/dbraw/zinc/03/36/91/570033691.db2.gz	RGVWTOQWSVVSOJ-VIZOYTHASA-N	-1	0	478.280	3.712	40	30		JHEBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC#N	ZINC000408758681	570036303	/nfs/dbraw/zinc/03/63/03/570036303.db2.gz	PCNLKXZDOFFFPL-LFIBNONCSA-N	-1	0	484.306	3.725	40	30		JHEBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC#N	ZINC000408774403	570039810	/nfs/dbraw/zinc/03/98/10/570039810.db2.gz	VTRDGLMJUIGRCQ-RIYZIHGNSA-N	-1	0	490.697	3.680	40	30		JHEBRM
Cc1c(/N=C2\S/C(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)C(=O)N2C)cccc1C(=O)[O-]	ZINC000408932555	570080551	/nfs/dbraw/zinc/08/05/51/570080551.db2.gz	XJMTUVDDLWIHNN-AXBKCQHESA-N	-1	0	482.518	3.672	40	30		JHEBRM
COc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c(OCC(=O)[O-])cc3Br)S2)cc1	ZINC000408960122	570085491	/nfs/dbraw/zinc/08/54/91/570085491.db2.gz	CAXVCFCGSCVYLU-CAOOACKPSA-N	-1	0	493.335	3.821	40	30		JHEBRM
C#CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC	ZINC000408982387	570091167	/nfs/dbraw/zinc/09/11/67/570091167.db2.gz	GRZAYCKAJJEYHJ-PDGQHHTCSA-N	-1	0	452.894	3.980	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1OC	ZINC000409136095	570142339	/nfs/dbraw/zinc/14/23/39/570142339.db2.gz	RVOASYKQQKEMAV-DEDYPNTBSA-N	-1	0	494.544	3.892	40	30		JHEBRM
CCOc1ccc(/N=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)cc1	ZINC000409210021	570169130	/nfs/dbraw/zinc/16/91/30/570169130.db2.gz	JEXZDDXFKGUYSP-KEBDBYFISA-N	-1	0	455.248	3.913	40	30		JHEBRM
CC(C)N1c2ccccc2C(=N[N-]c2nc(Nc3ccccc3)nc(N3CCCCC3)n2)C1=O	ZINC000409227324	570176336	/nfs/dbraw/zinc/17/63/36/570176336.db2.gz	ZIXQPZRMSBSCPJ-MWAVMZGNSA-N	-1	0	456.554	3.599	40	30		JHEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)cc1	ZINC000408535768	570190192	/nfs/dbraw/zinc/19/01/92/570190192.db2.gz	ORJIUEHOGVBCHL-ZDUSSCGKSA-N	-1	0	450.676	3.713	40	30		JHEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408536530	570190447	/nfs/dbraw/zinc/19/04/47/570190447.db2.gz	RTGXJGDAOZFOMY-CYBMUJFWSA-N	-1	0	495.127	3.822	40	30		JHEBRM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(C)nc3sccn23)cc1	ZINC000012523831	524689272	/nfs/dbraw/zinc/68/92/72/524689272.db2.gz	IDCIYEAPGCORHO-CIAFOILYSA-N	-1	0	486.535	3.868	40	30		JHEBRM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Br	ZINC000002884034	554405224	/nfs/dbraw/zinc/40/52/24/554405224.db2.gz	GFDXCMPBCNHJHJ-GDNBJRDFSA-N	-1	0	461.312	3.984	40	30		JHEBRM
Cc1ccc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)c(Br)c1	ZINC000013568732	555507151	/nfs/dbraw/zinc/50/71/51/555507151.db2.gz	AKJRNULCQZFADN-UHFFFAOYSA-N	-1	0	450.339	3.969	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1OCC	ZINC000014133058	555700556	/nfs/dbraw/zinc/70/05/56/555700556.db2.gz	YKBQOQIYFWNHEK-LFIBNONCSA-N	-1	0	483.318	3.835	40	30		JHEBRM
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc([N+](=O)[O-])c1[O-]	ZINC000014408177	555808859	/nfs/dbraw/zinc/80/88/59/555808859.db2.gz	MQYRDFOKRZXFNT-ZJXVDOQHSA-N	-1	0	483.480	3.925	40	30		JHEBRM
[O-]c1c(I)cc(I)cc1/C=N/N=C\c1ccccc1O	ZINC000016919798	556180261	/nfs/dbraw/zinc/18/02/61/556180261.db2.gz	MPSQXPPZTDGJLS-ZZDPWUPLSA-N	-1	0	492.054	3.760	40	30		JHEBRM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)ccc3C2=O)c1	ZINC000100772953	569769585	/nfs/dbraw/zinc/76/95/85/569769585.db2.gz	MAAWNBWDNYESKW-LYZSPRISSA-N	-1	0	495.528	3.706	40	30		JHEBRM
COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Br)c1OCC#N	ZINC000101524382	569801250	/nfs/dbraw/zinc/80/12/50/569801250.db2.gz	OKDBOURCRXHODZ-PXNMLYILSA-N	-1	0	470.279	3.864	40	30		JHEBRM
COc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)cc1	ZINC000102205938	569810982	/nfs/dbraw/zinc/81/09/82/569810982.db2.gz	DFWVOMCPLKEOFV-QLYXXIJNSA-N	-1	0	462.483	3.764	40	30		JHEBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(C#N)cc1	ZINC000039964429	569812667	/nfs/dbraw/zinc/81/26/67/569812667.db2.gz	ZTXIFELEUXAYJX-SREVYHEPSA-N	-1	0	499.277	3.776	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(I)c1	ZINC000408740037	570031818	/nfs/dbraw/zinc/03/18/18/570031818.db2.gz	CPDZNHXRJAKZPJ-UMXKZIAQSA-N	-1	0	483.718	3.711	40	30		JHEBRM
O=C([O-])COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1	ZINC000408748271	570033211	/nfs/dbraw/zinc/03/32/11/570033211.db2.gz	BBEMJRHOJMXTOT-VIZOYTHASA-N	-1	0	478.280	3.712	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC#N	ZINC000408772337	570039127	/nfs/dbraw/zinc/03/91/27/570039127.db2.gz	OGCRDMZMJAEFKK-LDADJPATSA-N	-1	0	451.866	3.646	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc1OC	ZINC000408871266	570059814	/nfs/dbraw/zinc/05/98/14/570059814.db2.gz	YMYLOUSWWVWELK-WJDWOHSUSA-N	-1	0	483.318	3.699	40	30		JHEBRM
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCC(=O)[O-]	ZINC000408911908	570073294	/nfs/dbraw/zinc/07/32/94/570073294.db2.gz	OXBCCPOUYLOOQP-UHFFFAOYSA-N	-1	0	478.238	3.616	40	30		JHEBRM
O=[N+]([O-])c1cc(Cl)cc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1[O-]	ZINC000408975112	570089583	/nfs/dbraw/zinc/08/95/83/570089583.db2.gz	HQTWJQOHSLWPFX-ZMOGYAJESA-N	-1	0	476.884	3.916	40	30		JHEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	ZINC000409063885	570115579	/nfs/dbraw/zinc/11/55/79/570115579.db2.gz	FCAMYIGPWUZLLQ-XDHOZWIPSA-N	-1	0	450.878	3.756	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCC	ZINC000409073635	570119145	/nfs/dbraw/zinc/11/91/45/570119145.db2.gz	WPYVKHPNGWFYOU-XSFVSMFZSA-N	-1	0	478.501	3.666	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc(Cl)c1	ZINC000408534161	570189340	/nfs/dbraw/zinc/18/93/40/570189340.db2.gz	LOJLGLZCFLAQOF-AWEZNQCLSA-N	-1	0	467.650	3.546	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(Br)c1	ZINC000409301867	570196931	/nfs/dbraw/zinc/19/69/31/570196931.db2.gz	BNMOVOFQLPWFPJ-UHFFFAOYSA-N	-1	0	495.127	3.576	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	ZINC000015012451	518315443	/nfs/dbraw/zinc/31/54/43/518315443.db2.gz	LDMHHSDVQJRQSR-DHDCSXOGSA-N	-1	0	489.709	3.790	40	30		JHEBRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NN=CC(=O)c3ccc(Br)cc3)cc21	ZINC000033352067	523347528	/nfs/dbraw/zinc/34/75/28/523347528.db2.gz	GVNOMTTZIUATIN-AQHIEDMUSA-N	-1	0	460.259	3.902	40	30		JHEBRM
CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000096793111	569743026	/nfs/dbraw/zinc/74/30/26/569743026.db2.gz	WTVXIJJHMBNUMZ-NMSSZPRHSA-N	-1	0	473.507	3.958	40	30		JHEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000118934117	569864100	/nfs/dbraw/zinc/86/41/00/569864100.db2.gz	QEYAEUZKMOAMQZ-WJYPODPMSA-N	-1	0	458.599	3.758	40	30		JHEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC#N)c(Br)c3)C2=O)cc1	ZINC000408782360	570042073	/nfs/dbraw/zinc/04/20/73/570042073.db2.gz	HHHJHMKAAYQSGI-RIYZIHGNSA-N	-1	0	474.698	3.980	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OCC	ZINC000408805046	570047120	/nfs/dbraw/zinc/04/71/20/570047120.db2.gz	CRCSSLPDEYEILK-GZTJUZNOSA-N	-1	0	483.318	3.835	40	30		JHEBRM
C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC	ZINC000408819596	570051626	/nfs/dbraw/zinc/05/16/26/570051626.db2.gz	ZOBLLEZMGVJAOT-GZTJUZNOSA-N	-1	0	484.892	3.757	40	30		JHEBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)cc1OCC#N	ZINC000408853760	570055969	/nfs/dbraw/zinc/05/59/69/570055969.db2.gz	RHGZRHPTEOUEHE-CXUHLZMHSA-N	-1	0	484.306	3.643	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(OCC)ccc3OCC)C2=O)ccc1OC	ZINC000408855118	570056323	/nfs/dbraw/zinc/05/63/23/570056323.db2.gz	CEYDODMBRGEPEP-XMHGGMMESA-N	-1	0	450.491	3.888	40	30		JHEBRM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)c(Br)cc1OCC#N	ZINC000408985271	570092137	/nfs/dbraw/zinc/09/21/37/570092137.db2.gz	WDPYAGDPIMUUPA-BOPFTXTBSA-N	-1	0	498.333	3.979	40	30		JHEBRM
COc1cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)ccc1OCC(=O)[O-]	ZINC000408989447	570093465	/nfs/dbraw/zinc/09/34/65/570093465.db2.gz	KTFVPGZPDUSFEO-LSCVHKIXSA-N	-1	0	457.464	3.575	40	30		JHEBRM
CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000408997552	570095711	/nfs/dbraw/zinc/09/57/11/570095711.db2.gz	NCYFBIXRNOTRDN-PDGQHHTCSA-N	-1	0	455.488	3.702	40	30		JHEBRM
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1OC	ZINC000409058192	570112826	/nfs/dbraw/zinc/11/28/26/570112826.db2.gz	IZUBDMPENNGPED-ZMRUXAQUSA-N	-1	0	484.530	3.959	40	30		JHEBRM
CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000409062082	570114863	/nfs/dbraw/zinc/11/48/63/570114863.db2.gz	NCULWDJJSFARID-CDYFAGBUSA-N	-1	0	470.503	3.569	40	30		JHEBRM
C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OCC)c1OCC(=O)[O-]	ZINC000409066912	570116754	/nfs/dbraw/zinc/11/67/54/570116754.db2.gz	DGJQMLGFHVOIAT-UHFFFAOYSA-N	-1	0	451.519	3.978	40	30		JHEBRM
O=C([O-])COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Cl	ZINC000409139104	570143744	/nfs/dbraw/zinc/14/37/44/570143744.db2.gz	MNCLGCLWGJZNEI-NVNXTCNLSA-N	-1	0	451.287	3.857	40	30		JHEBRM
CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCC(=O)[O-]	ZINC000409141187	570144714	/nfs/dbraw/zinc/14/47/14/570144714.db2.gz	HSWKCSYLTGVNDJ-YVLHZVERSA-N	-1	0	460.895	3.602	40	30		JHEBRM
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	ZINC000409236172	570179752	/nfs/dbraw/zinc/17/97/52/570179752.db2.gz	RQWMWSLOVBOUCN-YBFXNURJSA-N	-1	0	471.542	3.968	40	30		JHEBRM
Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c(C)c1	ZINC000408536352	570190452	/nfs/dbraw/zinc/19/04/52/570190452.db2.gz	RAPAORRQRPEVSN-HNNXBMFYSA-N	-1	0	461.259	3.510	40	30		JHEBRM
O=C([N-]c1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000059387009	195398575	/nfs/dbraw/zinc/39/85/75/195398575.db2.gz	TZHUQHYUELBEDR-UHFFFAOYSA-N	-1	0	463.247	3.896	40	30		JHEBRM
CCN1CCN(CC(=O)N=C2[N-]c3ccccc3N=C(C)[C@@H]2c2ccc(OC)c(OC)c2)CC1	ZINC000023352609	556048216	/nfs/dbraw/zinc/04/82/16/556048216.db2.gz	MQKVKDPWJXWAFR-RUZDIDTESA-N	-1	0	463.582	3.568	40	30		JHEBRM
CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2OC)c(O)c1	ZINC000012564423	556060408	/nfs/dbraw/zinc/06/04/08/556060408.db2.gz	TYKDAVRBSCXDPQ-OEAKJJBVSA-N	-1	0	486.506	3.955	40	30		JHEBRM
C/C(=N\c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-])c1c([O-])c2ccccc2n(C)c1=O	ZINC000101161022	569785064	/nfs/dbraw/zinc/78/50/64/569785064.db2.gz	PHDHYRHGLRPMIJ-AWQFTUOYSA-N	-1	0	461.228	3.964	40	30		JHEBRM
O=C([O-])c1cccc(NC2=CC(=NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)c1	ZINC000102629361	569814652	/nfs/dbraw/zinc/81/46/52/569814652.db2.gz	BEURHGVMWWWDDV-QQTULTPQSA-N	-1	0	477.454	3.663	40	30		JHEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918507	569863389	/nfs/dbraw/zinc/86/33/89/569863389.db2.gz	TZFHCLYNRGASPW-ULUBKLLDSA-N	-1	0	482.621	3.762	40	30		JHEBRM
C=CCSc1nnc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)s1	ZINC000223024791	569897069	/nfs/dbraw/zinc/89/70/69/569897069.db2.gz	LVLOEBSICPLTGR-UHFFFAOYSA-N	-1	0	456.640	3.575	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc2ncccc2c1	ZINC000408742754	570032736	/nfs/dbraw/zinc/03/27/36/570032736.db2.gz	SOOFOHJCAMYRFT-BRUSPLQXSA-N	-1	0	453.321	3.764	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)OCC	ZINC000408774678	570039889	/nfs/dbraw/zinc/03/98/89/570039889.db2.gz	XQINNYZHDJMKMK-KGENOOAVSA-N	-1	0	462.502	3.640	40	30		JHEBRM
C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O	ZINC000408800227	570045152	/nfs/dbraw/zinc/04/51/52/570045152.db2.gz	NZRABZYDIALHQN-LFVJCYFKSA-N	-1	0	482.492	3.953	40	30		JHEBRM
CCOc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)c1[O-]	ZINC000408933670	570080802	/nfs/dbraw/zinc/08/08/02/570080802.db2.gz	JWFHSQMEDBNVQY-WXUMLGSOSA-N	-1	0	473.507	3.958	40	30		JHEBRM
N#Cc1c(N)nc2c(c1-c1cc(Br)cc(I)c1[O-])CCCC2	ZINC000408977810	570090368	/nfs/dbraw/zinc/09/03/68/570090368.db2.gz	FSNXRHMBOVLZDC-UHFFFAOYSA-N	-1	0	470.108	4.154	40	30		JHEBRM
C#CCOc1cc(Br)c(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OC	ZINC000408982475	570091181	/nfs/dbraw/zinc/09/11/81/570091181.db2.gz	HEXVJFIKWHHQRE-BOPFTXTBSA-N	-1	0	483.318	3.699	40	30		JHEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)OCC	ZINC000408983627	570091439	/nfs/dbraw/zinc/09/14/39/570091439.db2.gz	MXHQBFBOHVTPMF-UNOMPAQXSA-N	-1	0	482.920	3.985	40	30		JHEBRM
COc1cc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000409015743	570101032	/nfs/dbraw/zinc/10/10/32/570101032.db2.gz	SAHYSFDZECETDH-FZSCHQNHSA-N	-1	0	455.536	3.847	40	30		JHEBRM
CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc([N+](=O)[O-])cc1OC	ZINC000409065171	570116061	/nfs/dbraw/zinc/11/60/61/570116061.db2.gz	DTLPZDSOCRKERV-BYFAHHBGSA-N	-1	0	457.464	3.934	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Cl	ZINC000409126087	570137922	/nfs/dbraw/zinc/13/79/22/570137922.db2.gz	ASJLJCXDTYFQNU-LDADJPATSA-N	-1	0	482.920	3.811	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OC)c1O	ZINC000409191103	570161972	/nfs/dbraw/zinc/16/19/72/570161972.db2.gz	SHTOTFPELMWKFZ-DEDYPNTBSA-N	-1	0	494.544	3.979	40	30		JHEBRM
COc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2cccc(Br)c2)c(C#N)c1=O	ZINC000409193987	570162907	/nfs/dbraw/zinc/16/29/07/570162907.db2.gz	JRXDHAVVLFRPJV-KTKRTIGZSA-N	-1	0	452.264	3.744	40	30		JHEBRM
CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)cc1	ZINC000409207256	570167618	/nfs/dbraw/zinc/16/76/18/570167618.db2.gz	UVTKVIOWKYRCMU-OQFOIZHKSA-N	-1	0	466.837	3.933	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Cl)cc1	ZINC000408529296	570187106	/nfs/dbraw/zinc/18/71/06/570187106.db2.gz	CPUCZSJXMXGLMV-AWEZNQCLSA-N	-1	0	467.650	3.546	40	30		JHEBRM
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)[O-]	ZINC000409280030	570190965	/nfs/dbraw/zinc/19/09/65/570190965.db2.gz	JDLOEEWROGPLKP-UHFFFAOYSA-N	-1	0	487.354	3.694	40	30		JHEBRM
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)[O-]	ZINC000409286574	570192763	/nfs/dbraw/zinc/19/27/63/570192763.db2.gz	ZCQPBFUQDHCOMR-JTQLQIEISA-N	-1	0	494.729	3.864	40	30		JHEBRM
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)[O-])c1	ZINC000409291956	570194178	/nfs/dbraw/zinc/19/41/78/570194178.db2.gz	DZTJTDHNSSMPPG-UHFFFAOYSA-N	-1	0	458.312	3.802	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)[O-])c(OC)c1	ZINC000409304611	570197668	/nfs/dbraw/zinc/19/76/68/570197668.db2.gz	LTQLDQPDPQYIQT-UHFFFAOYSA-N	-1	0	494.729	3.729	40	30		JHEBRM
Cc1cc(I)ccc1NC(=O)CSc1sc2c([nH]c(=O)cc2[O-])c1C#N	ZINC000013568721	525011317	/nfs/dbraw/zinc/01/13/17/525011317.db2.gz	WMIXVIAOSVRQLL-UHFFFAOYSA-N	-1	0	497.339	3.811	40	30		JHEBRM
COc1cc(CC(C(=O)[O-])=C(C)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1O	ZINC000013915679	555647243	/nfs/dbraw/zinc/64/72/43/555647243.db2.gz	PEBDDHGZVRMRCO-DKNRVDJYSA-N	-1	0	495.242	3.936	40	30		JHEBRM
CCOC(=O)c1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1	ZINC000100532641	569763889	/nfs/dbraw/zinc/76/38/89/569763889.db2.gz	PJOMBGGJEPYSEQ-ROMGYVFFSA-N	-1	0	457.446	3.991	40	30		JHEBRM
CC(C)CC(NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O	ZINC000104840596	569846585	/nfs/dbraw/zinc/84/65/85/569846585.db2.gz	QNYLJYLZSXQBRR-INIZCTEOSA-N	-1	0	452.592	3.983	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Br)cc1	ZINC000408740006	570031765	/nfs/dbraw/zinc/03/17/65/570031765.db2.gz	CLNQIJMWVXNTCA-IEEVUCOHSA-N	-1	0	481.169	3.978	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNC1C=C[C@H]2C(=O)c3ccccc3C(=O)C2=C1	ZINC000408743640	570032939	/nfs/dbraw/zinc/03/29/39/570032939.db2.gz	WKKDFJGDYCILQI-WQXFTKDXSA-N	-1	0	489.940	3.540	40	30		JHEBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC#N	ZINC000408782237	570041990	/nfs/dbraw/zinc/04/19/90/570041990.db2.gz	GAEZKKBNHVGLPC-CXUHLZMHSA-N	-1	0	484.306	3.643	40	30		JHEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC	ZINC000408803449	570046605	/nfs/dbraw/zinc/04/66/05/570046605.db2.gz	PBCCEJNYDIFDKO-LDADJPATSA-N	-1	0	496.903	3.594	40	30		JHEBRM
C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000408810185	570048845	/nfs/dbraw/zinc/04/88/45/570048845.db2.gz	LQWQXDSTMNUKBJ-MHWRWJLKSA-N	-1	0	472.251	3.589	40	30		JHEBRM
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	ZINC000408816913	570050805	/nfs/dbraw/zinc/05/08/05/570050805.db2.gz	SPCIIUCAEWTQTD-CJLVFECKSA-N	-1	0	468.465	3.695	40	30		JHEBRM
C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O	ZINC000408835849	570053109	/nfs/dbraw/zinc/05/31/09/570053109.db2.gz	YOKWUNCLUMKSEV-OQLLNIDSSA-N	-1	0	472.881	3.597	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCC)cc2)C1=O	ZINC000408899801	570068076	/nfs/dbraw/zinc/06/80/76/570068076.db2.gz	QKWBOLBRQIYOQY-RGEXLXHISA-N	-1	0	483.318	3.916	40	30		JHEBRM
CCOCCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N/c1ccccc1	ZINC000408929665	570079423	/nfs/dbraw/zinc/07/94/23/570079423.db2.gz	MIAVLLZBBQBCAG-QIEPSYMVSA-N	-1	0	456.520	3.799	40	30		JHEBRM
C#CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc([N+](=O)[O-])cc1OC	ZINC000409061113	570114353	/nfs/dbraw/zinc/11/43/53/570114353.db2.gz	VJXGXSHXILJRAF-CDYFAGBUSA-N	-1	0	481.486	3.938	40	30		JHEBRM
CCOC(=O)[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1	ZINC000409062701	570115191	/nfs/dbraw/zinc/11/51/91/570115191.db2.gz	ZGRUWQYGEQZURE-VTIOESPCSA-N	-1	0	454.504	3.949	40	30		JHEBRM
C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC	ZINC000409069192	570117606	/nfs/dbraw/zinc/11/76/06/570117606.db2.gz	WNDOBCLDYHWKQK-RCCKNPSSSA-N	-1	0	490.512	3.832	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCCC	ZINC000409075091	570119699	/nfs/dbraw/zinc/11/96/99/570119699.db2.gz	UERHCKQGAYCIGK-XSFVSMFZSA-N	-1	0	478.501	3.666	40	30		JHEBRM
COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)[N-]C2=S)c(OC)c1	ZINC000409107179	570130687	/nfs/dbraw/zinc/13/06/87/570130687.db2.gz	QRTUAMJWFGOYFM-WOJGMQOQSA-N	-1	0	459.483	3.667	40	30		JHEBRM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Br)c1	ZINC000408536651	570190455	/nfs/dbraw/zinc/19/04/55/570190455.db2.gz	SJDRIWVYQWVNTB-CQSZACIVSA-N	-1	0	465.101	3.813	40	30		JHEBRM
COc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(C)c(Cl)c3)nc2C(=O)[O-])cc1OC	ZINC000409205383	570166950	/nfs/dbraw/zinc/16/69/50/570166950.db2.gz	BWSBCEVZFUKNGD-YVMONPNESA-N	-1	0	451.866	3.952	40	30		JHEBRM
CCCN1c2ccccc2C(=N[N-]c2nc(Nc3ccccc3)nc(N3CCCCC3)n2)C1=O	ZINC000409227170	570176238	/nfs/dbraw/zinc/17/62/38/570176238.db2.gz	SWVAIMOZUKXVOX-MWAVMZGNSA-N	-1	0	456.554	3.600	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)[O-]	ZINC000409282331	570191576	/nfs/dbraw/zinc/19/15/76/570191576.db2.gz	NGAZXIHQSWXQKS-ZDUSSCGKSA-N	-1	0	487.354	3.522	40	30		JHEBRM
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000409297096	570195728	/nfs/dbraw/zinc/19/57/28/570195728.db2.gz	JUOBNEKMRLADJH-GFCCVEGCSA-N	-1	0	474.311	3.600	40	30		JHEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)[O-])c2ccccc12	ZINC000409302540	570197142	/nfs/dbraw/zinc/19/71/42/570197142.db2.gz	GICWWFIYXKFTJM-LBPRGKRZSA-N	-1	0	453.296	3.950	40	30		JHEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCC(=O)OC	ZINC000059136354	195391587	/nfs/dbraw/zinc/39/15/87/195391587.db2.gz	TVTZPNBIHDQEMO-FOWTUZBSSA-N	-1	0	454.479	3.778	40	30		JHEBRM
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000015304295	523944260	/nfs/dbraw/zinc/94/42/60/523944260.db2.gz	FNHQEYMREDRGCH-ZUNHGIIWSA-N	-1	0	453.451	3.540	40	30		JHEBRM
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc([N+](=O)[O-])c1[O-]	ZINC000014408174	555808963	/nfs/dbraw/zinc/80/89/63/555808963.db2.gz	MQYRDFOKRZXFNT-GPXHACCBSA-N	-1	0	483.480	3.925	40	30		JHEBRM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000012876508	556122095	/nfs/dbraw/zinc/12/20/95/556122095.db2.gz	HQERXKITKAPPQZ-CWFBGBEPSA-N	-1	0	484.637	3.912	40	30		JHEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1	ZINC000026116358	556246371	/nfs/dbraw/zinc/24/63/71/556246371.db2.gz	FRBHBPODVWZEKX-UHFFFAOYSA-N	-1	0	473.620	3.751	40	30		JHEBRM
CCOc1cc(C=NNc2nc3ccccc3s2)ccc1OC(=O)C[C@H]1SC(=O)[N-]C1=O	ZINC000028295067	556330219	/nfs/dbraw/zinc/33/02/19/556330219.db2.gz	GTOZDWJBFDBPIP-ZTBJCTOSSA-N	-1	0	470.532	3.788	40	30		JHEBRM
C=CCOc1c(Br)cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1Br	ZINC000033778612	569634552	/nfs/dbraw/zinc/63/45/52/569634552.db2.gz	WOXVUBGWKPXXFZ-ONEGZZNKSA-N	-1	0	473.077	3.644	40	30		JHEBRM
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O	ZINC000113834608	569862168	/nfs/dbraw/zinc/86/21/68/569862168.db2.gz	RIKVHIBSXXRCOX-BOPFTXTBSA-N	-1	0	471.307	3.685	40	30		JHEBRM
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)[O-]	ZINC000217339489	569879893	/nfs/dbraw/zinc/87/98/93/569879893.db2.gz	HZWGULSLCDETLM-LIYOHLPPSA-N	-1	0	493.666	3.789	40	30		JHEBRM
COC(=O)c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1Cl	ZINC000408740017	570031722	/nfs/dbraw/zinc/03/17/22/570031722.db2.gz	CMTHZCPDTUFTPJ-DKNGMTOASA-N	-1	0	494.754	3.656	40	30		JHEBRM
COC(=O)c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Cl	ZINC000408740611	570032047	/nfs/dbraw/zinc/03/20/47/570032047.db2.gz	HLCJIOSEGNGAIU-BMZJSHLCSA-N	-1	0	450.303	3.546	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CN=C1C=Cc2c(O)c3ccccc3c(O)c2C1	ZINC000408743641	570032995	/nfs/dbraw/zinc/03/29/95/570032995.db2.gz	WKKDFJGDYCILQI-YZVICFFFSA-N	-1	0	489.940	3.540	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC(=O)OC	ZINC000408777860	570040666	/nfs/dbraw/zinc/04/06/66/570040666.db2.gz	KMEZCJFGYYBWEZ-XDHOZWIPSA-N	-1	0	498.919	3.685	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC(=O)OCC	ZINC000408790484	570043813	/nfs/dbraw/zinc/04/38/13/570043813.db2.gz	SEJSWIWQRYVPSO-XDHOZWIPSA-N	-1	0	498.919	3.685	40	30		JHEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O	ZINC000408805424	570047181	/nfs/dbraw/zinc/04/71/81/570047181.db2.gz	JYVZFEZCKUHTOZ-MHWRWJLKSA-N	-1	0	459.683	3.781	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl	ZINC000408809533	570048611	/nfs/dbraw/zinc/04/86/11/570048611.db2.gz	HKRZDNBEIAIYKM-XNTDXEJSSA-N	-1	0	459.683	3.781	40	30		JHEBRM
CC/N=C1\S/C(=C\c2cc(Br)c(OCC(=O)[O-])c(OCC)c2)C(=O)N1CC	ZINC000408847506	570054842	/nfs/dbraw/zinc/05/48/42/570054842.db2.gz	NJWPSEXGOGKNOG-XNSDCXBGSA-N	-1	0	457.346	3.623	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)OCC	ZINC000408850155	570055394	/nfs/dbraw/zinc/05/53/94/570055394.db2.gz	HAQKTPCROHXYJI-KGENOOAVSA-N	-1	0	462.502	3.640	40	30		JHEBRM
COc1cc(C=Nc2ccc(C(C)=O)cc2)cc(I)c1OCC(=O)[O-]	ZINC000408904499	570070265	/nfs/dbraw/zinc/07/02/65/570070265.db2.gz	KKEFAPAKRVKEDW-AWQFTUOYSA-N	-1	0	453.232	3.716	40	30		JHEBRM
COC(=O)c1ccc(C)c(/N=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)c1	ZINC000408904571	570070267	/nfs/dbraw/zinc/07/02/67/570070267.db2.gz	LOJDWEIMUFWPFI-ZVBGSRNCSA-N	-1	0	483.258	3.609	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCC	ZINC000408951687	570084201	/nfs/dbraw/zinc/08/42/01/570084201.db2.gz	MIIQIWZACSRMDR-WOJGMQOQSA-N	-1	0	464.474	3.608	40	30		JHEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCC	ZINC000409065911	570116377	/nfs/dbraw/zinc/11/63/77/570116377.db2.gz	KZHBANWINDARJR-XSFVSMFZSA-N	-1	0	450.491	3.888	40	30		JHEBRM
O=[N+]([O-])c1cccnc1N=NCc1cc(Br)c([O-])c(I)c1	ZINC000409071571	570118513	/nfs/dbraw/zinc/11/85/13/570118513.db2.gz	HGWVHCJCMYFIBT-OMCISZLKSA-N	-1	0	463.029	3.509	40	30		JHEBRM
C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OC)c1OCC(=O)[O-]	ZINC000409073308	570119046	/nfs/dbraw/zinc/11/90/46/570119046.db2.gz	GUTVNSZMHBVBGZ-UHFFFAOYSA-N	-1	0	451.519	3.930	40	30		JHEBRM
COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C(=O)[N-]C2=S)c(OC)c1	ZINC000409107588	570130828	/nfs/dbraw/zinc/13/08/28/570130828.db2.gz	SJJAEAXYFKZGIQ-CIAFOILYSA-N	-1	0	486.553	3.814	40	30		JHEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OCC	ZINC000409138349	570143398	/nfs/dbraw/zinc/14/33/98/570143398.db2.gz	AJADVLFUDHVBSP-XSFVSMFZSA-N	-1	0	492.528	3.557	40	30		JHEBRM
O=C([O-])COc1ccc(Br)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O	ZINC000409140522	570144344	/nfs/dbraw/zinc/14/43/44/570144344.db2.gz	FFUHOKYVASOURM-NVNXTCNLSA-N	-1	0	495.738	3.966	40	30		JHEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)[O-])c1	ZINC000409319387	570200880	/nfs/dbraw/zinc/20/08/80/570200880.db2.gz	FHMRASXZABFJHW-ZDUSSCGKSA-N	-1	0	458.312	3.846	40	30		JHEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(OCC)c1	ZINC000409322242	570201328	/nfs/dbraw/zinc/20/13/28/570201328.db2.gz	IPLZGBVRYYGWTP-UHFFFAOYSA-N	-1	0	488.338	3.856	40	30		JHEBRM
CN(C)c1ccc(-c2c(C#N)c(-c3ccccc3)n([N-]S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	ZINC000001650960	194130491	/nfs/dbraw/zinc/13/04/91/194130491.db2.gz	LWGGOPGKICHKAQ-UHFFFAOYSA-N	-1	0	495.564	3.924	40	30		JHEBRM
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000035867474	523944227	/nfs/dbraw/zinc/94/42/27/523944227.db2.gz	FNHQEYMREDRGCH-RTXGADQUSA-N	-1	0	453.451	3.540	40	30		JHEBRM
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc([N+](=O)[O-])c1[O-]	ZINC000014408163	555808938	/nfs/dbraw/zinc/80/89/38/555808938.db2.gz	BBBMYJKFSWRSGG-NWAJEPAYSA-N	-1	0	469.453	3.535	40	30		JHEBRM
Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cccc(O)c2O)c(C)c1	ZINC000012564605	556060597	/nfs/dbraw/zinc/06/05/97/556060597.db2.gz	MIYYAIPMMQDIOT-WSDLNYQXSA-N	-1	0	456.480	3.870	40	30		JHEBRM
COc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)ccc1OCC(=O)[O-]	ZINC000016915528	556180047	/nfs/dbraw/zinc/18/00/47/556180047.db2.gz	QIUHDCJCKAJICW-CXUHLZMHSA-N	-1	0	463.309	3.813	40	30		JHEBRM
CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1cccc(C(F)(F)F)c1	ZINC000100261511	569756536	/nfs/dbraw/zinc/75/65/36/569756536.db2.gz	BIFVDJDFBZXWTK-QIRSZLOZSA-N	-1	0	451.426	3.994	40	30		JHEBRM
CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(C(=O)[O-])cc2)c(OCC)c1	ZINC000108057786	569858479	/nfs/dbraw/zinc/85/84/79/569858479.db2.gz	DWJHIFDUSVQGAW-FOKLQQMPSA-N	-1	0	480.384	3.943	40	30		JHEBRM
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-]	ZINC000118918841	569863512	/nfs/dbraw/zinc/86/35/12/569863512.db2.gz	WHJLNJKELQXEJE-GELWHFSLSA-N	-1	0	459.583	3.800	40	30		JHEBRM
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)C(=O)[C@@H]12	ZINC000408718984	570026119	/nfs/dbraw/zinc/02/61/19/570026119.db2.gz	DGKIZLILGHXFJS-LMGFAJPXSA-N	-1	0	457.869	3.788	40	30		JHEBRM
COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])S1	ZINC000408721020	570026716	/nfs/dbraw/zinc/02/67/16/570026716.db2.gz	IFFPFBNRPQOJIJ-AUWJEWJLSA-N	-1	0	450.270	3.963	40	30		JHEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000408740570	570031944	/nfs/dbraw/zinc/03/19/44/570031944.db2.gz	HBMHOCMDYGYGOO-WUWVFJBVSA-N	-1	0	481.715	3.777	40	30		JHEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC	ZINC000408801430	570045768	/nfs/dbraw/zinc/04/57/68/570045768.db2.gz	SXSDRJYFXNROIV-LDADJPATSA-N	-1	0	468.893	3.816	40	30		JHEBRM
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc1OC	ZINC000408805286	570047231	/nfs/dbraw/zinc/04/72/31/570047231.db2.gz	FVIQZSOBVJBWIE-MHWRWJLKSA-N	-1	0	483.318	3.753	40	30		JHEBRM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC(=O)[O-])c(OC)c1	ZINC000408894883	570066875	/nfs/dbraw/zinc/06/68/75/570066875.db2.gz	JPCKCDGNHIGJHH-HXUWFJFHSA-N	-1	0	483.904	3.944	40	30		JHEBRM
C=CCOc1cc(OC)ccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2)C1=O	ZINC000408900743	570068402	/nfs/dbraw/zinc/06/84/02/570068402.db2.gz	UJRYEEZDNQYRCL-BOPFTXTBSA-N	-1	0	471.307	3.997	40	30		JHEBRM
Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(I)c3)S2)cc1	ZINC000408964307	570086996	/nfs/dbraw/zinc/08/69/96/570086996.db2.gz	GBFNGFIHCLAPGF-CXUHLZMHSA-N	-1	0	494.310	3.955	40	30		JHEBRM
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCC#N	ZINC000408984605	570091894	/nfs/dbraw/zinc/09/18/94/570091894.db2.gz	SEZIRNYMHMJFBA-AUWJEWJLSA-N	-1	0	460.273	3.879	40	30		JHEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)c(Br)c3)C2=O)cc1Cl	ZINC000408988745	570093213	/nfs/dbraw/zinc/09/32/13/570093213.db2.gz	RJHUCLYLPSFVHY-ZSOIEALJSA-N	-1	0	474.698	3.980	40	30		JHEBRM
COc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409079151	570120945	/nfs/dbraw/zinc/12/09/45/570120945.db2.gz	KCTXXQXUYMMSJS-CHHVJCJISA-N	-1	0	493.253	3.893	40	30		JHEBRM
C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)C1=O	ZINC000409086310	570123310	/nfs/dbraw/zinc/12/33/10/570123310.db2.gz	GTXNBOXPDPMVTA-IZZDOVSWSA-N	-1	0	477.130	3.897	40	30		JHEBRM
C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)c1	ZINC000409127297	570138585	/nfs/dbraw/zinc/13/85/85/570138585.db2.gz	HCPNJWITNCSULD-ZHZULCJRSA-N	-1	0	450.491	3.711	40	30		JHEBRM
COc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1=O	ZINC000409198308	570164277	/nfs/dbraw/zinc/16/42/77/570164277.db2.gz	CDPISIIKOYARSQ-VURMDHGXSA-N	-1	0	452.810	3.543	40	30		JHEBRM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(C)cc3)C1=O)CCCC2	ZINC000408535005	570189765	/nfs/dbraw/zinc/18/97/65/570189765.db2.gz	NFKQICULJTWPEH-INIZCTEOSA-N	-1	0	453.520	3.714	40	30		JHEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000408535964	570190222	/nfs/dbraw/zinc/19/02/22/570190222.db2.gz	PHELAZPNGRHHQD-ZDUSSCGKSA-N	-1	0	450.676	3.713	40	30		JHEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)[O-])c2ccccc12	ZINC000409293898	570194689	/nfs/dbraw/zinc/19/46/89/570194689.db2.gz	MGQLXKNLECDTDZ-UHFFFAOYSA-N	-1	0	467.323	3.951	40	30		JHEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)[O-]	ZINC000409302112	570197007	/nfs/dbraw/zinc/19/70/07/570197007.db2.gz	HMFHLVRGZOJESA-ZDUSSCGKSA-N	-1	0	458.312	3.846	40	30		JHEBRM
N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Br	ZINC000408590208	570208958	/nfs/dbraw/zinc/20/89/58/570208958.db2.gz	GTUBUISTLLXFOQ-FRKPEAEDSA-N	-1	0	490.697	3.530	40	30		JHEBRM