smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1c2c(sc1[N-]C(=O)c1nn3cc(Br)cnc3c1Br)CCCC2	ZINC000001506558	194126217	/nfs/dbraw/zinc/12/62/17/194126217.db2.gz	QAQGKOHAKLVMBW-UHFFFAOYSA-N	-1	3	481.173	4.319	40	30		JIEBHM
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(OCC)c1	ZINC000033732588	569632491	/nfs/dbraw/zinc/63/24/91/569632491.db2.gz	ZCBANYVKKBWWQY-CCMJGWDWSA-N	-1	3	491.968	4.011	40	30		JIEBHM
COc1ccc(-n2c([O-])c(N=Nc3ccccc3Cl)c(=O)n(-c3ccccc3OC)c2=S)cc1	ZINC000104138276	569841794	/nfs/dbraw/zinc/84/17/94/569841794.db2.gz	CNPXSAXWXZDAFM-SZXQPVLSSA-N	-1	3	494.960	4.490	40	30		JIEBHM
COc1ccc(-n2c(=O)c(N=Nc3ccccc3Cl)c([O-])n(-c3ccccc3OC)c2=S)cc1	ZINC000104138276	569841796	/nfs/dbraw/zinc/84/17/96/569841796.db2.gz	CNPXSAXWXZDAFM-SZXQPVLSSA-N	-1	3	494.960	4.490	40	30		JIEBHM
COc1cc(/C=N/[O-])cc(I)c1OCc1ccc(Br)cc1	ZINC000226329279	570037556	/nfs/dbraw/zinc/03/75/56/570037556.db2.gz	HBJVAOXTVSKZCK-QGMBQPNBSA-N	-1	3	462.081	4.449	40	30		JIEBHM
COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(I)c1[O-]	ZINC000408860227	570057132	/nfs/dbraw/zinc/05/71/32/570057132.db2.gz	WYKCDEDPVSMGOO-ZSOIEALJSA-N	-1	3	470.263	4.036	40	30		JIEBHM
O=C(CCSc1nnc(NN=Cc2ccc(Cl)cc2)[n-]1)Nc1cccc(N2CCCC2=O)c1	ZINC000009695138	526545153	/nfs/dbraw/zinc/54/51/53/526545153.db2.gz	RZBBANOYWCIYBO-ZVHZXABRSA-N	-1	3	483.985	4.152	40	30		JIEBHM
O=C(CCSc1nnc([N-][NH+]=Cc2ccc(Cl)cc2)[n-]1)Nc1cccc(N2CCCC2=O)c1	ZINC000009695138	526545158	/nfs/dbraw/zinc/54/51/58/526545158.db2.gz	RZBBANOYWCIYBO-ZVHZXABRSA-N	-1	3	483.985	4.152	40	30		JIEBHM
C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2C1	ZINC000008831557	554722736	/nfs/dbraw/zinc/72/27/36/554722736.db2.gz	JBKNVSLBZFLSES-ZDUSSCGKSA-N	-1	3	469.592	4.380	40	30		JIEBHM
COC(=O)c1sc([N-]C(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c(C#N)c1C	ZINC000009142368	554935473	/nfs/dbraw/zinc/93/54/73/554935473.db2.gz	GOOQPOONZFLQDO-UHFFFAOYSA-N	-1	3	458.348	4.157	40	30		JIEBHM
CC(=[NH+][N-]c1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[n-]1)c1ccccc1	ZINC000020159903	555677104	/nfs/dbraw/zinc/67/71/04/555677104.db2.gz	LDYLSVBGQYYFJH-BRJLIKDPSA-N	-1	3	450.446	4.270	40	30		JIEBHM
CC(=NNc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[n-]1)c1ccccc1	ZINC000020159903	555677105	/nfs/dbraw/zinc/67/71/05/555677105.db2.gz	LDYLSVBGQYYFJH-BRJLIKDPSA-N	-1	3	450.446	4.270	40	30		JIEBHM
COc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc(Br)c1[O-]	ZINC000059474901	569604674	/nfs/dbraw/zinc/60/46/74/569604674.db2.gz	GUDVDTGXOIUDTC-YSURURNPSA-N	-1	3	451.276	4.045	40	30		JIEBHM
C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)CCCCCCC(=O)N[O-])cc2)cc1	ZINC000071746269	569697136	/nfs/dbraw/zinc/69/71/36/569697136.db2.gz	VHTATGLVGGHVIS-UHFFFAOYSA-N	-1	3	477.561	4.444	40	30	in-vitro	JIEBHM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc([O-])c(I)c1	ZINC000408841765	570053808	/nfs/dbraw/zinc/05/38/08/570053808.db2.gz	KXROLSMRNNSDRA-SFHVURJKSA-N	-1	3	487.293	4.128	40	30		JIEBHM
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)ccc2[O-])C1=O	ZINC000409052276	570110292	/nfs/dbraw/zinc/11/02/92/570110292.db2.gz	JBIJFKNZPAROLC-WJDWOHSUSA-N	-1	3	474.332	4.016	40	30		JIEBHM
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(Br)c([O-])c(OC)c1	ZINC000009762433	523944074	/nfs/dbraw/zinc/94/40/74/523944074.db2.gz	CFTYILRFCDYAMM-RTXGADQUSA-N	-1	3	487.350	4.394	40	30		JIEBHM
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)C1c3ccccc3C2(/C=N/[O-])c2ccccc21	ZINC000008856248	554752230	/nfs/dbraw/zinc/75/22/30/554752230.db2.gz	MKCXQMNDOQUWRG-CZZOAKTLSA-N	-1	3	473.326	4.460	40	30		JIEBHM
CCCCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1	ZINC000013424204	555398125	/nfs/dbraw/zinc/39/81/25/555398125.db2.gz	BGWPPUALROZCDH-WTFDWONZSA-N	-1	3	468.579	4.215	40	30		JIEBHM
CCOc1ccc(C=[NH+][N-]c2nnc(SCC(=O)Nc3ccc(Br)cc3C)[n-]2)cc1	ZINC000020176193	555681901	/nfs/dbraw/zinc/68/19/01/555681901.db2.gz	ZNVXYIOYYRGYOI-SSDVNMTOSA-N	-1	3	489.399	4.451	40	30		JIEBHM
CCOc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(Br)cc3C)[n-]2)cc1	ZINC000020176193	555681905	/nfs/dbraw/zinc/68/19/05/555681905.db2.gz	ZNVXYIOYYRGYOI-SSDVNMTOSA-N	-1	3	489.399	4.451	40	30		JIEBHM
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Cl)c1[O-]	ZINC000014408281	555809285	/nfs/dbraw/zinc/80/92/85/555809285.db2.gz	UQHDNATZFNGTEY-RDJAHTEYSA-N	-1	3	458.901	4.280	40	30		JIEBHM
CC(=O)c1ccc(NC(=O)C(=O)C(=C([O-])C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1	ZINC000102985916	569830527	/nfs/dbraw/zinc/83/05/27/569830527.db2.gz	QCORVSOHHMRPAJ-WYNMXSALSA-N	-1	3	467.477	4.207	40	30		JIEBHM
COc1ccc(-n2c(=O)c(N=Nc3ccccc3OC)c([O-])n(-c3ccc(C)cc3)c2=S)cc1	ZINC000104142306	569841906	/nfs/dbraw/zinc/84/19/06/569841906.db2.gz	XXAQEKALAMKVCS-QYQHSDTDSA-N	-1	3	474.542	4.145	40	30		JIEBHM
COc1ccc(-n2c([O-])c(N=Nc3ccccc3OC)c(=O)n(-c3ccc(C)cc3)c2=S)cc1	ZINC000104142306	569841908	/nfs/dbraw/zinc/84/19/08/569841908.db2.gz	XXAQEKALAMKVCS-QYQHSDTDSA-N	-1	3	474.542	4.145	40	30		JIEBHM
Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(CC#N)cc1	ZINC000226054047	570034687	/nfs/dbraw/zinc/03/46/87/570034687.db2.gz	FRYDSPZDLLIKCW-UHFFFAOYSA-N	-1	3	453.495	4.019	40	30		JIEBHM
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1[O-]	ZINC000408897928	570067597	/nfs/dbraw/zinc/06/75/97/570067597.db2.gz	OSPMYURTBTYJJM-UHFFFAOYSA-N	-1	3	479.314	4.097	40	30		JIEBHM
CCN1C2=C(C(=O)CCC2)C(c2cc(I)c([O-])c(OC)c2)C2=C1CCCC2=O	ZINC000408927232	570078788	/nfs/dbraw/zinc/07/87/88/570078788.db2.gz	VRCWKDBKSFXDQI-UHFFFAOYSA-N	-1	3	493.341	4.439	40	30		JIEBHM
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3[O-])cc21	ZINC000409295380	570195036	/nfs/dbraw/zinc/19/50/36/570195036.db2.gz	DJPPVKNKNVONNL-UHFFFAOYSA-N	-1	3	454.486	4.472	40	30		JIEBHM
CCN1c2ccccc2C(=NNc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])C1=O	ZINC000012648766	195074924	/nfs/dbraw/zinc/07/49/24/195074924.db2.gz	PXZBYTMDBYMPLT-RWEWTDSWSA-N	-1	3	493.545	4.195	40	30		JIEBHM
CCN1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])C1=O	ZINC000012648766	195074927	/nfs/dbraw/zinc/07/49/27/195074927.db2.gz	PXZBYTMDBYMPLT-RWEWTDSWSA-N	-1	3	493.545	4.195	40	30		JIEBHM
CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc(Br)c1[O-]	ZINC000059474903	569604606	/nfs/dbraw/zinc/60/46/06/569604606.db2.gz	WWPDHDCRTZAASQ-OPEKNORGSA-N	-1	3	465.303	4.435	40	30		JIEBHM
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(OCC)c1	ZINC000033732589	569632467	/nfs/dbraw/zinc/63/24/67/569632467.db2.gz	ZCBANYVKKBWWQY-OACQNMCBSA-N	-1	3	491.968	4.011	40	30		JIEBHM
CCOc1ccc(-n2c([O-])c(N=Nc3ccccc3OC)c(=O)n(-c3ccccc3)c2=S)cc1	ZINC000104142295	569841992	/nfs/dbraw/zinc/84/19/92/569841992.db2.gz	VVNJBMKXFVNFKJ-HPNDGRJYSA-N	-1	3	474.542	4.227	40	30		JIEBHM
CCOc1ccc(-n2c(=O)c(N=Nc3ccccc3OC)c([O-])n(-c3ccccc3)c2=S)cc1	ZINC000104142295	569841993	/nfs/dbraw/zinc/84/19/93/569841993.db2.gz	VVNJBMKXFVNFKJ-HPNDGRJYSA-N	-1	3	474.542	4.227	40	30		JIEBHM
CC(=O)c1ccc(NC(=O)C(=O)C(=C([O-])C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1	ZINC000104293769	569844761	/nfs/dbraw/zinc/84/47/61/569844761.db2.gz	QCORVSOHHMRPAJ-SJXXQNHCSA-N	-1	3	467.477	4.207	40	30		JIEBHM
CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)c(C)c2)cc1	ZINC000222807541	569891609	/nfs/dbraw/zinc/89/16/09/569891609.db2.gz	PWAIBJPXJJAQMG-UHFFFAOYSA-N	-1	3	465.531	4.084	40	30		JIEBHM
COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1Cl	ZINC000226083367	570036666	/nfs/dbraw/zinc/03/66/66/570036666.db2.gz	QEOYBVXDQHTLEE-UHFFFAOYSA-N	-1	3	485.949	4.233	40	30		JIEBHM
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(Br)ccc1[O-])C1c3ccccc3C2c2ccccc21	ZINC000409145336	570146633	/nfs/dbraw/zinc/14/66/33/570146633.db2.gz	NTNMEBBRDJREFH-UUKODJQCSA-N	-1	3	473.326	4.381	40	30		JIEBHM
CCCCOC1([N-]S(=O)(=O)c2ccccc2)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl	ZINC000003095682	194225455	/nfs/dbraw/zinc/22/54/55/194225455.db2.gz	RAAZZPCXQYBXGM-UHFFFAOYSA-N	-1	3	459.178	4.439	40	30		JIEBHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	ZINC000020309925	555767575	/nfs/dbraw/zinc/76/75/75/555767575.db2.gz	ZUQVDFZMHJZIHA-HXUWFJFHSA-N	-1	3	463.361	4.456	40	30		JIEBHM
C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(I)cc3)sc2C1	ZINC000014276431	555783663	/nfs/dbraw/zinc/78/36/63/555783663.db2.gz	GMMYCEWVVWUOJW-JTQLQIEISA-N	-1	3	481.384	4.476	40	30		JIEBHM
COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1Cl	ZINC000222732662	569889811	/nfs/dbraw/zinc/88/98/11/569889811.db2.gz	QPKGMHNWIQIHSL-UHFFFAOYSA-N	-1	3	471.922	4.039	40	30		JIEBHM
COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(Cl)c2)cc1	ZINC000226080521	570036472	/nfs/dbraw/zinc/03/64/72/570036472.db2.gz	WWSBCWWMWDIULX-UHFFFAOYSA-N	-1	3	485.949	4.233	40	30		JIEBHM
CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1[O-]	ZINC000409029805	570105618	/nfs/dbraw/zinc/10/56/18/570105618.db2.gz	BNXNHYBRCRZICB-IGCPIRJNSA-N	-1	3	474.114	4.109	40	30		JIEBHM
CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccc(F)cc1	ZINC000408961147	570085969	/nfs/dbraw/zinc/08/59/69/570085969.db2.gz	AQBYWWOMEMIVGO-KTVYXKAUSA-N	-1	3	454.264	4.370	40	30		JIEBHM
Cc1ccccc1C=[NH+][N-]c1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[n-]1	ZINC000020418378	525040953	/nfs/dbraw/zinc/04/09/53/525040953.db2.gz	ABBNLQZTQCFPAH-AUEPDCJTSA-N	-1	3	450.446	4.189	40	30		JIEBHM
Cc1ccccc1C=NNc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[n-]1	ZINC000020418378	525040961	/nfs/dbraw/zinc/04/09/61/525040961.db2.gz	ABBNLQZTQCFPAH-AUEPDCJTSA-N	-1	3	450.446	4.189	40	30		JIEBHM
N#Cc1c2c(sc1NC(=O)CSc1nnc(NN=Cc3ccc(Cl)cc3)[n-]1)CCCC2	ZINC000020457358	526532483	/nfs/dbraw/zinc/53/24/83/526532483.db2.gz	JVKNHVVFEBCPHO-AUEPDCJTSA-N	-1	3	471.999	4.447	40	30		JIEBHM
N#Cc1c2c(sc1NC(=O)CSc1nnc([N-][NH+]=Cc3ccc(Cl)cc3)[n-]1)CCCC2	ZINC000020457358	526532486	/nfs/dbraw/zinc/53/24/86/526532486.db2.gz	JVKNHVVFEBCPHO-AUEPDCJTSA-N	-1	3	471.999	4.447	40	30		JIEBHM
COc1c(Br)cc(Br)cc1C(=O)NC(=S)[N-]c1ccccc1C#N	ZINC000014269528	555759470	/nfs/dbraw/zinc/75/94/70/555759470.db2.gz	ZJVMALJJCLASCS-UHFFFAOYSA-N	-1	3	469.158	4.219	40	30		JIEBHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	ZINC000020309923	555767673	/nfs/dbraw/zinc/76/76/73/555767673.db2.gz	ZUQVDFZMHJZIHA-FQEVSTJZSA-N	-1	3	463.361	4.456	40	30		JIEBHM
C=CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cc(Br)ccc1[O-]	ZINC000038172625	569800069	/nfs/dbraw/zinc/80/00/69/569800069.db2.gz	QJXXCFRMNJQDHR-UHFFFAOYSA-N	-1	3	470.352	4.202	40	30		JIEBHM
CCN1c2ccccc2C(=NNc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])C1=O	ZINC000102981988	569830415	/nfs/dbraw/zinc/83/04/15/569830415.db2.gz	PXZBYTMDBYMPLT-WNAAXNPUSA-N	-1	3	493.545	4.195	40	30		JIEBHM
CCN1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])C1=O	ZINC000102981988	569830416	/nfs/dbraw/zinc/83/04/16/569830416.db2.gz	PXZBYTMDBYMPLT-WNAAXNPUSA-N	-1	3	493.545	4.195	40	30		JIEBHM
CC(=O)c1ccc(NC(=O)C(=O)C(=C([O-])C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1	ZINC000104293777	569844807	/nfs/dbraw/zinc/84/48/07/569844807.db2.gz	QCORVSOHHMRPAJ-BBTLHSFUSA-N	-1	3	467.477	4.207	40	30		JIEBHM
Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1Cl	ZINC000222739370	569889966	/nfs/dbraw/zinc/88/99/66/569889966.db2.gz	UZRRFMKATSVUJU-UHFFFAOYSA-N	-1	3	455.923	4.338	40	30		JIEBHM
[O-]/N=C/c1cc(I)c(OCc2ccccc2F)c(I)c1	ZINC000409081631	570121848	/nfs/dbraw/zinc/12/18/48/570121848.db2.gz	HGUDCOWFDVFDDQ-CNHKJKLMSA-N	-1	3	497.045	4.422	40	30		JIEBHM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(OC)c1	ZINC000409308364	570198581	/nfs/dbraw/zinc/19/85/81/570198581.db2.gz	XARBDAUXKBLRES-UHFFFAOYSA-N	-1	3	450.720	4.361	40	30		JIEBHM
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(OCC)c1	ZINC000020560990	520209508	/nfs/dbraw/zinc/20/95/08/520209508.db2.gz	ZCBANYVKKBWWQY-FOPRYUNUSA-N	-1	3	491.968	4.011	40	30		JIEBHM
CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1[O-]	ZINC000000868331	553807509	/nfs/dbraw/zinc/80/75/09/553807509.db2.gz	CWDLJPOSYGJLKO-FBCYGCLPSA-N	-1	3	455.106	4.236	40	30		JIEBHM
COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(C#N)c1C	ZINC000009142342	554935460	/nfs/dbraw/zinc/93/54/60/554935460.db2.gz	OEEOAZKTWBHCAA-UHFFFAOYSA-N	-1	3	470.488	4.010	40	30		JIEBHM
COc1cccc(C(C)=NNc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[n-]2)c1	ZINC000020159895	555676899	/nfs/dbraw/zinc/67/68/99/555676899.db2.gz	URRBEHDBNVYOOK-LGJNPRDNSA-N	-1	3	481.607	4.192	40	30		JIEBHM
COc1cccc(C(C)=[NH+][N-]c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[n-]2)c1	ZINC000020159895	555676902	/nfs/dbraw/zinc/67/69/02/555676902.db2.gz	URRBEHDBNVYOOK-LGJNPRDNSA-N	-1	3	481.607	4.192	40	30		JIEBHM
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1[O-]	ZINC000408600042	569968269	/nfs/dbraw/zinc/96/82/69/569968269.db2.gz	RWEPICIZBVPMFV-UHFFFAOYSA-N	-1	3	451.577	4.379	40	30		JIEBHM
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1[O-]	ZINC000408600055	569968324	/nfs/dbraw/zinc/96/83/24/569968324.db2.gz	SGXKOBGBJNULHS-UHFFFAOYSA-N	-1	3	463.332	4.469	40	30		JIEBHM
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc(Br)ccc1[O-]	ZINC000408600106	569968410	/nfs/dbraw/zinc/96/84/10/569968410.db2.gz	UOOZGDDVDDTGAP-UHFFFAOYSA-N	-1	3	463.332	4.469	40	30		JIEBHM
CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1cccc(F)c1	ZINC000408964752	570087078	/nfs/dbraw/zinc/08/70/78/570087078.db2.gz	RXLFBNRYLHEJBV-FEPFWZQZSA-N	-1	3	454.264	4.370	40	30		JIEBHM
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(I)c1[O-]	ZINC000409152359	570149512	/nfs/dbraw/zinc/14/95/12/570149512.db2.gz	IWOBSUIZBCIFOK-LZYBPNLTSA-N	-1	3	492.294	4.114	40	30		JIEBHM
CCOc1cc(/C=N/[O-])cc(I)c1OCC(=O)Nc1ccc(Cl)cc1	ZINC000409218355	570173558	/nfs/dbraw/zinc/17/35/58/570173558.db2.gz	IHSZSUUKGPIVAP-AWQFTUOYSA-N	-1	3	474.682	4.169	40	30		JIEBHM
COC(=O)c1ccc(N=C2S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2C)cc1	ZINC000263628881	570173786	/nfs/dbraw/zinc/17/37/86/570173786.db2.gz	DLUOBCVYMOFHFQ-NOPVENIWSA-N	-1	3	494.310	4.017	40	30		JIEBHM
COc1ccc(C(C)=[NH+][N-]c2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)c(OC)c1	ZINC000020608314	523362835	/nfs/dbraw/zinc/36/28/35/523362835.db2.gz	FLAQQTCACRJQEH-FSJBWODESA-N	-1	3	490.383	4.396	40	30		JIEBHM
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c([O-])c(OC)c1	ZINC000009762436	523944417	/nfs/dbraw/zinc/94/44/17/523944417.db2.gz	CFTYILRFCDYAMM-ZUNHGIIWSA-N	-1	3	487.350	4.394	40	30		JIEBHM
O=C(c1ccccc1[O-])N1NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]1(O)c1ccccc1	ZINC000016477909	526808222	/nfs/dbraw/zinc/80/82/22/526808222.db2.gz	DMTIYGIVFIOEPZ-INIZCTEOSA-N	-1	3	450.310	4.272	40	30		JIEBHM
O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1(/C=N/[O-])c3ccccc3C2c2ccccc21	ZINC000008856247	554752292	/nfs/dbraw/zinc/75/22/92/554752292.db2.gz	MKCXQMNDOQUWRG-JMMNWGDJSA-N	-1	3	473.326	4.460	40	30		JIEBHM
COc1cccc(C(C)=NNc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[n-]2)c1	ZINC000020159915	555676857	/nfs/dbraw/zinc/67/68/57/555676857.db2.gz	BFTHBRXXFXWHBK-RPPGKUMJSA-N	-1	3	464.473	4.399	40	30		JIEBHM
COc1cccc(C(C)=[NH+][N-]c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[n-]2)c1	ZINC000020159915	555676861	/nfs/dbraw/zinc/67/68/61/555676861.db2.gz	BFTHBRXXFXWHBK-RPPGKUMJSA-N	-1	3	464.473	4.399	40	30		JIEBHM
CCOc1cc(C=Nn2cnnc2N=NCc2cc(Cl)c(O)c(OCC)c2)cc(Cl)c1[O-]	ZINC000016688262	556151987	/nfs/dbraw/zinc/15/19/87/556151987.db2.gz	MUSHUPIXJZKQJX-ICTOUOFESA-N	-1	3	479.324	4.122	40	30		JIEBHM
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000169693362	569871427	/nfs/dbraw/zinc/87/14/27/569871427.db2.gz	JKOJYISGDMYYBG-DXFKNONWSA-N	-1	3	491.968	4.009	40	30		JIEBHM
Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1	ZINC000222798443	569891406	/nfs/dbraw/zinc/89/14/06/569891406.db2.gz	OYGJTKKZZZEZHW-UHFFFAOYSA-N	-1	3	461.543	4.369	40	30		JIEBHM
CN1C(=O)/C(=C/c2cc(Br)ccc2[O-])S/C1=N/c1ccc(N2CCOCC2)cc1	ZINC000408928479	570079163	/nfs/dbraw/zinc/07/91/63/570079163.db2.gz	BXIDDRGLBZEVOU-XMFNYGHISA-N	-1	3	474.380	4.225	40	30		JIEBHM
CN(C)c1ccc(N=C2S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2C)cc1	ZINC000408963368	570086726	/nfs/dbraw/zinc/08/67/26/570086726.db2.gz	NPKOIHIRFOVOKB-RZZJTRJGSA-N	-1	3	479.343	4.297	40	30		JIEBHM
O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000022607013	526966303	/nfs/dbraw/zinc/96/63/03/526966303.db2.gz	AKFJJZUMEVTWLW-QGZVFWFLSA-N	-1	3	455.356	4.087	40	30		JIEBHM
COc1c(F)c(F)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c(F)c1F	ZINC000014271481	555766367	/nfs/dbraw/zinc/76/63/67/555766367.db2.gz	HHCUYTAOIOPTLU-ZETCQYMHSA-N	-1	3	457.474	4.436	40	30		JIEBHM
COCCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)S/C1=N\c1ccccc1	ZINC000100275350	569756636	/nfs/dbraw/zinc/75/66/36/569756636.db2.gz	BZRDHTRFJSIGLX-JRLDGGGSSA-N	-1	3	463.353	4.414	40	30		JIEBHM
COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)c([O-])c(OC)c3)C(=O)N2C)cc1	ZINC000100321454	569757394	/nfs/dbraw/zinc/75/73/94/569757394.db2.gz	ZGFXGKGYIUICIJ-VCFFLEAFSA-N	-1	3	477.336	4.184	40	30		JIEBHM
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000138619195	569866089	/nfs/dbraw/zinc/86/60/89/569866089.db2.gz	JKOJYISGDMYYBG-IQINLRLBSA-N	-1	3	491.968	4.009	40	30		JIEBHM
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)c1	ZINC000222729274	569889659	/nfs/dbraw/zinc/88/96/59/569889659.db2.gz	WPSAGYSBFCCMMW-UHFFFAOYSA-N	-1	3	475.448	4.395	40	30		JIEBHM
CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(I)c1[O-]	ZINC000408880935	570062820	/nfs/dbraw/zinc/06/28/20/570062820.db2.gz	KPXKDUVJPBUEEW-DHDCSXOGSA-N	-1	3	484.290	4.426	40	30		JIEBHM
CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc(Br)c1[O-]	ZINC000409279467	570190697	/nfs/dbraw/zinc/19/06/97/570190697.db2.gz	HSHCPCYHAMVHTE-UHFFFAOYSA-N	-1	3	495.171	4.470	40	30		JIEBHM
COc1ccc(Nc2nc(N=NCc3cccc(O)c3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1	ZINC000008872716	554769250	/nfs/dbraw/zinc/76/92/50/554769250.db2.gz	IJSJMYUJOQYMOY-ZVHZXABRSA-N	-1	3	472.465	4.427	40	30		JIEBHM
CC(=[NH+][N-]c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[n-]1)c1ccc2c(c1)OCO2	ZINC000020159912	555676846	/nfs/dbraw/zinc/67/68/46/555676846.db2.gz	NEFUNWJBJGNBOC-KBKYJPHKSA-N	-1	3	478.456	4.119	40	30		JIEBHM
COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Cl)c1[O-]	ZINC000014408278	555809256	/nfs/dbraw/zinc/80/92/56/555809256.db2.gz	UQHDNATZFNGTEY-CRCLCVMDSA-N	-1	3	458.901	4.280	40	30		JIEBHM
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(I)c1[O-]	ZINC000408900571	570068414	/nfs/dbraw/zinc/06/84/14/570068414.db2.gz	YWRGMVPXNVNBPG-UHFFFAOYSA-N	-1	3	479.314	4.049	40	30		JIEBHM
O=C(N=C1NC(=O)/C(=C/c2ccc([O-])c(I)c2)S1)c1ccc(Cl)cc1	ZINC000409145580	570146800	/nfs/dbraw/zinc/14/68/00/570146800.db2.gz	IVTSJUKVPZGRER-ZSOIEALJSA-N	-1	3	484.702	4.051	40	30		JIEBHM
COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1[O-]	ZINC000409211963	570170286	/nfs/dbraw/zinc/17/02/86/570170286.db2.gz	PKFFZTYTVMGQFT-OBHXIIETSA-N	-1	3	460.337	4.095	40	30		JIEBHM
CCCSc1nc2ccc(NC(=O)CSc3nnc(NN=Cc4ccncc4)[n-]3)cc2s1	ZINC000036014920	520568292	/nfs/dbraw/zinc/56/82/92/520568292.db2.gz	PZQNEMXLKBKNIA-SSDVNMTOSA-N	-1	3	484.636	4.488	40	30		JIEBHM
CCCSc1nc2ccc(NC(=O)CSc3nnc([N-][NH+]=Cc4ccncc4)[n-]3)cc2s1	ZINC000036014920	520568302	/nfs/dbraw/zinc/56/83/02/520568302.db2.gz	PZQNEMXLKBKNIA-SSDVNMTOSA-N	-1	3	484.636	4.488	40	30		JIEBHM
COc1ccc(C(C)=[NH+][N-]c2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)c(OC)c1	ZINC000020608313	523364722	/nfs/dbraw/zinc/36/47/22/523364722.db2.gz	FLAQQTCACRJQEH-FMCGGJTJSA-N	-1	3	490.383	4.396	40	30		JIEBHM
Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccco1	ZINC000008741684	554644358	/nfs/dbraw/zinc/64/43/58/554644358.db2.gz	DVZRMSGKLFQKGV-YPAWHYETSA-N	-1	3	459.527	4.451	40	30		JIEBHM
CC(=[NH+][N-]c1nnc(SCC(=O)NCc2cccc(Cl)c2)[n-]1)c1ccc(Br)cc1	ZINC000020159877	555677034	/nfs/dbraw/zinc/67/70/34/555677034.db2.gz	MOGPIAAJMBGPAK-WYMPLXKRSA-N	-1	3	493.818	4.465	40	30		JIEBHM
CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(C#N)c1C	ZINC000033658851	569630009	/nfs/dbraw/zinc/63/00/09/569630009.db2.gz	YEHHYRIIBITPMH-UHFFFAOYSA-N	-1	3	484.515	4.400	40	30		JIEBHM
N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)cc2)CC1	ZINC000222716669	569889469	/nfs/dbraw/zinc/88/94/69/569889469.db2.gz	NODFMMONKKRVOE-UHFFFAOYSA-N	-1	3	465.506	4.199	40	30		JIEBHM
CCOc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1	ZINC000409249552	570185475	/nfs/dbraw/zinc/18/54/75/570185475.db2.gz	JQYBKRSESWGSFJ-FBHDLOMBSA-N	-1	3	468.291	4.132	40	30		JIEBHM
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc([O-])c(I)c2)C1=O	ZINC000009233609	555006631	/nfs/dbraw/zinc/00/66/31/555006631.db2.gz	LKFYPSNXANIQGV-LZYBPNLTSA-N	-1	3	462.268	4.105	40	30		JIEBHM
CCOc1ccc(-n2c([O-])c(N=Nc3ccccc3OC)c(=O)n(-c3ccccc3)c2=S)cc1	ZINC000016981978	556195192	/nfs/dbraw/zinc/19/51/92/556195192.db2.gz	VVNJBMKXFVNFKJ-QYQHSDTDSA-N	-1	3	474.542	4.227	40	30		JIEBHM
CCOc1ccc(-n2c(=O)c(N=Nc3ccccc3OC)c([O-])n(-c3ccccc3)c2=S)cc1	ZINC000016981978	556195194	/nfs/dbraw/zinc/19/51/94/556195194.db2.gz	VVNJBMKXFVNFKJ-QYQHSDTDSA-N	-1	3	474.542	4.227	40	30		JIEBHM
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)nnc1-c1ccccc1[O-]	ZINC000408600436	569968566	/nfs/dbraw/zinc/96/85/66/569968566.db2.gz	YHVIGNDWTPZNMX-UHFFFAOYSA-N	-1	3	458.927	4.008	40	30		JIEBHM
CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c([O-])cc3O)S2)cc1	ZINC000408761822	570037047	/nfs/dbraw/zinc/03/70/47/570037047.db2.gz	HUZQQMFHDWJNLN-PXNMLYILSA-N	-1	3	466.300	4.156	40	30		JIEBHM
COCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c([O-])c(OC)c2)C2=C1CCCC2=O	ZINC000408892920	570066276	/nfs/dbraw/zinc/06/62/76/570066276.db2.gz	AMJMNKQOKTVOMJ-UHFFFAOYSA-N	-1	3	476.367	4.223	40	30		JIEBHM
CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)cc1	ZINC000009479094	520386426	/nfs/dbraw/zinc/38/64/26/520386426.db2.gz	NTZYRNMWDDLBAP-GVAUOCQISA-N	-1	3	453.498	4.398	40	30		JIEBHM
CCOc1cc(C=Nn2cnnc2N=NCc2cc(Cl)c(O)c(OCC)c2)cc(Cl)c1[O-]	ZINC000016688263	520643947	/nfs/dbraw/zinc/64/39/47/520643947.db2.gz	MUSHUPIXJZKQJX-STBVEDPKSA-N	-1	3	479.324	4.122	40	30		JIEBHM
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)C1(/C=N/[O-])c3ccccc3C2c2ccccc21	ZINC000001433962	553971505	/nfs/dbraw/zinc/97/15/05/553971505.db2.gz	MKCXQMNDOQUWRG-DZJIBCRWSA-N	-1	3	473.326	4.460	40	30		JIEBHM
C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2C1	ZINC000008831556	554722661	/nfs/dbraw/zinc/72/26/61/554722661.db2.gz	JBKNVSLBZFLSES-CYBMUJFWSA-N	-1	3	469.592	4.380	40	30		JIEBHM
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000033834240	569635947	/nfs/dbraw/zinc/63/59/47/569635947.db2.gz	JKOJYISGDMYYBG-YTFZCUSUSA-N	-1	3	491.968	4.009	40	30		JIEBHM
[O-]/N=C(\c1c[nH]c2ccccc12)[C@@H](O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1	ZINC000068561972	569691175	/nfs/dbraw/zinc/69/11/75/569691175.db2.gz	KQDPOEKIIQHQTO-IETYAIJZSA-N	-1	3	475.980	4.319	40	30		JIEBHM
CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1	ZINC000222705704	569889095	/nfs/dbraw/zinc/88/90/95/569889095.db2.gz	XHZPRMKAJWPZEK-UHFFFAOYSA-N	-1	3	491.569	4.459	40	30		JIEBHM
CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c([O-])c(OC)c3)S2)cc1	ZINC000408760924	570036799	/nfs/dbraw/zinc/03/67/99/570036799.db2.gz	AZMFSVPWIIRREA-YBEGLDIGSA-N	-1	3	480.327	4.459	40	30		JIEBHM
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(Br)c(O)cc1[O-])C1c3ccccc3C2c2ccccc21	ZINC000409080515	570121504	/nfs/dbraw/zinc/12/15/04/570121504.db2.gz	IIDHJOUKYRVTEP-LRKDNRBYSA-N	-1	3	489.325	4.086	40	30		JIEBHM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1[O-]	ZINC000409310121	570198945	/nfs/dbraw/zinc/19/89/45/570198945.db2.gz	QRJSTHJOKOPTKR-UHFFFAOYSA-N	-1	3	495.171	4.470	40	30		JIEBHM
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-]	ZINC000004764417	194396716	/nfs/dbraw/zinc/39/67/16/194396716.db2.gz	JETLWVKSVWTZGC-OPURJYLOSA-N	-1	3	491.968	4.009	40	30		JIEBHM
CC(=NNc1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)[n-]1)c1ccccc1	ZINC000009695145	518469338	/nfs/dbraw/zinc/46/93/38/518469338.db2.gz	IUAAKLPWFVYHFD-WKULSOCRSA-N	-1	3	496.552	4.147	40	30		JIEBHM
CC(=[NH+][N-]c1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)[n-]1)c1ccccc1	ZINC000009695145	518469343	/nfs/dbraw/zinc/46/93/43/518469343.db2.gz	IUAAKLPWFVYHFD-WKULSOCRSA-N	-1	3	496.552	4.147	40	30		JIEBHM
CCCCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1	ZINC000013424205	555398118	/nfs/dbraw/zinc/39/81/18/555398118.db2.gz	BGWPPUALROZCDH-BOOTZKDASA-N	-1	3	468.579	4.215	40	30		JIEBHM
C=CCNC(=O)c1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1	ZINC000019934808	555552249	/nfs/dbraw/zinc/55/22/49/555552249.db2.gz	CLALRSBSTNTMPZ-UHFFFAOYSA-N	-1	3	469.950	4.309	40	30		JIEBHM
COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)cc1OC	ZINC000015920279	556067567	/nfs/dbraw/zinc/06/75/67/556067567.db2.gz	ARCFBRIGJUTMPU-QFIPXVFZSA-N	-1	3	451.450	4.257	40	30		JIEBHM
CCN1C(=O)C(=N[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c2ccccc21	ZINC000012569875	556073156	/nfs/dbraw/zinc/07/31/56/556073156.db2.gz	REMAKVIMKYZTJY-DAFNUICNSA-N	-1	3	499.936	4.232	40	30		JIEBHM
CCOc1cc(C=Nn2cnnc2N=NCc2cc(Cl)c(O)c(OCC)c2)cc(Cl)c1[O-]	ZINC000035189306	569677725	/nfs/dbraw/zinc/67/77/25/569677725.db2.gz	MUSHUPIXJZKQJX-FRBMZFMISA-N	-1	3	479.324	4.122	40	30		JIEBHM
CCOc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccccc1Cl	ZINC000409259595	570187409	/nfs/dbraw/zinc/18/74/09/570187409.db2.gz	BFBFMLWXMSECLU-UKWGHVSLSA-N	-1	3	474.682	4.169	40	30		JIEBHM
CCN1C(=O)/C(=C\c2cc(Cl)ccc2[O-])S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	ZINC000409150308	570148879	/nfs/dbraw/zinc/14/88/79/570148879.db2.gz	BHYPEAQXYBKBOG-SQJAOTTLSA-N	-1	3	471.966	4.142	40	30		JIEBHM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c([O-])c(OC)c1	ZINC000409278971	570190558	/nfs/dbraw/zinc/19/05/58/570190558.db2.gz	GKTRBFRVXXGYON-UHFFFAOYSA-N	-1	3	481.144	4.080	40	30		JIEBHM
CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc(Cl)c1[O-]	ZINC000409304201	570197487	/nfs/dbraw/zinc/19/74/87/570197487.db2.gz	JHMOCGQTUKQJAE-UHFFFAOYSA-N	-1	3	450.720	4.361	40	30		JIEBHM
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)S2)cc1	ZINC000009059199	520396829	/nfs/dbraw/zinc/39/68/29/520396829.db2.gz	HPVUBBCHWWXHQA-MGZHSMRGSA-N	-1	3	496.589	4.129	40	30		JIEBHM
CCCCOc1cccc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc([N+](=O)[O-])cc3)[n-]2)c1	ZINC000009695119	520904921	/nfs/dbraw/zinc/90/49/21/520904921.db2.gz	OEIIFTSKRPCUOF-LPYMAVHISA-N	-1	3	469.527	4.069	40	30		JIEBHM
COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)cc1OC	ZINC000015920280	556067557	/nfs/dbraw/zinc/06/75/57/556067557.db2.gz	ARCFBRIGJUTMPU-JOCHJYFZSA-N	-1	3	451.450	4.257	40	30		JIEBHM
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1	ZINC000226084354	570036590	/nfs/dbraw/zinc/03/65/90/570036590.db2.gz	DEYRLIRWNPVXSS-UHFFFAOYSA-N	-1	3	455.923	4.224	40	30		JIEBHM
C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000409080948	570121638	/nfs/dbraw/zinc/12/16/38/570121638.db2.gz	OQKQYINZUQKHPT-UDWIEESQSA-N	-1	3	467.503	4.017	40	30		JIEBHM
C=CCn1c(SCC(=O)Nc2ccccc2O)nnc1-c1cc(Br)ccc1[O-]	ZINC000408544266	570192388	/nfs/dbraw/zinc/19/23/88/570192388.db2.gz	UQGJQUMUHGYAQM-UHFFFAOYSA-N	-1	3	461.341	4.036	40	30		JIEBHM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1[O-]	ZINC000409318767	570200763	/nfs/dbraw/zinc/20/07/63/570200763.db2.gz	YBDPGBCFZZSXHM-UHFFFAOYSA-N	-1	3	465.145	4.462	40	30		JIEBHM
COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1[O-]	ZINC000059105924	195388971	/nfs/dbraw/zinc/38/89/71/195388971.db2.gz	IJDQSUSJWJBVLE-RIYZIHGNSA-N	-1	3	470.263	4.036	40	30		JIEBHM
COCCSc1nnc(NN=Cc2ccccc2OCc2cccc(Br)c2)[n-]1	ZINC000009695142	521783046	/nfs/dbraw/zinc/78/30/46/521783046.db2.gz	ZYISBLBDMKQIIK-CIAFOILYSA-N	-1	3	462.373	4.331	40	30		JIEBHM
COCCSc1nnc([N-][NH+]=Cc2ccccc2OCc2cccc(Br)c2)[n-]1	ZINC000009695142	521783052	/nfs/dbraw/zinc/78/30/52/521783052.db2.gz	ZYISBLBDMKQIIK-CIAFOILYSA-N	-1	3	462.373	4.331	40	30		JIEBHM
Cc1nn(C)c(C)c1C=[NH+][N-]c1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)[n-]1	ZINC000020294192	555762573	/nfs/dbraw/zinc/76/25/73/555762573.db2.gz	KNFOMZZIHQSKDK-HCGXMYGOSA-N	-1	3	486.911	4.004	40	30		JIEBHM
Cc1nn(C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)[n-]1	ZINC000020294192	555762576	/nfs/dbraw/zinc/76/25/76/555762576.db2.gz	KNFOMZZIHQSKDK-HCGXMYGOSA-N	-1	3	486.911	4.004	40	30		JIEBHM
COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2cccc(F)c2)cc1OC	ZINC000015920278	556067604	/nfs/dbraw/zinc/06/76/04/556067604.db2.gz	RYHUYXOVIZUAEP-JOCHJYFZSA-N	-1	3	451.450	4.257	40	30		JIEBHM
COc1ccccc1N=Nc1c([O-])n(-c2ccccc2OC)c(=S)n(-c2ccccc2C)c1=O	ZINC000016982003	556195157	/nfs/dbraw/zinc/19/51/57/556195157.db2.gz	VLWDIYOVCBNTST-HPNDGRJYSA-N	-1	3	474.542	4.145	40	30		JIEBHM
COc1ccccc1N=Nc1c([O-])n(-c2ccccc2C)c(=S)n(-c2ccccc2OC)c1=O	ZINC000016982003	556195161	/nfs/dbraw/zinc/19/51/61/556195161.db2.gz	VLWDIYOVCBNTST-HPNDGRJYSA-N	-1	3	474.542	4.145	40	30		JIEBHM
C=CCOc1ccc(NC(=O)C(C)(C)[N-]S(=O)(=O)Cc2ccccc2F)c2ccccc12	ZINC000225922780	570027773	/nfs/dbraw/zinc/02/77/73/570027773.db2.gz	ARVKZLJRXLDSMW-UHFFFAOYSA-N	-1	3	456.539	4.380	40	30		JIEBHM
C=CCOc1ccc(NC(=O)C2([N-]S(=O)(=O)Cc3ccc(F)cc3F)CC2)c2ccccc12	ZINC000225928257	570028075	/nfs/dbraw/zinc/02/80/75/570028075.db2.gz	PJGNCERKTLNTHF-UHFFFAOYSA-N	-1	3	472.513	4.274	40	30		JIEBHM
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)S1	ZINC000408875223	570060907	/nfs/dbraw/zinc/06/09/07/570060907.db2.gz	HPTUOHBIYCWKKU-SXGWCWSVSA-N	-1	3	496.326	4.214	40	30		JIEBHM
[O-]/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1	ZINC000409086531	570123256	/nfs/dbraw/zinc/12/32/56/570123256.db2.gz	FBXJRBBIKNYXFO-CAOOACKPSA-N	-1	3	479.055	4.283	40	30		JIEBHM
O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)ccc1[O-])C1c3ccccc3C2c2ccccc21	ZINC000409145331	570146641	/nfs/dbraw/zinc/14/66/41/570146641.db2.gz	NTNMEBBRDJREFH-NWAJEPAYSA-N	-1	3	473.326	4.381	40	30		JIEBHM
CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1[O-]	ZINC000059106053	195388976	/nfs/dbraw/zinc/38/89/76/195388976.db2.gz	HIXXIHNWDUYTEK-OQLLNIDSSA-N	-1	3	484.290	4.426	40	30		JIEBHM
COc1cc(C=Nc2c[nH]c(=O)[n-]c2=O)cc(Cl)c1OCCOc1ccc(C(C)(C)C)cc1	ZINC000027834615	556308771	/nfs/dbraw/zinc/30/87/71/556308771.db2.gz	BUCMNCGMIWHDPQ-LGJNPRDNSA-N	-1	3	471.941	4.231	40	30		JIEBHM
CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(I)c1[O-]	ZINC000409105830	570130154	/nfs/dbraw/zinc/13/01/54/570130154.db2.gz	LAGQMKYXTIIVNA-QPSGOUHRSA-N	-1	3	451.186	4.255	40	30		JIEBHM
COc1cc(/C=N/n2c(=O)c3ccccc3nc2-c2ccccc2)cc(Br)c1[O-]	ZINC000001752941	194134500	/nfs/dbraw/zinc/13/45/00/194134500.db2.gz	VLALTFMFZNEFLK-ZMOGYAJESA-N	-1	3	450.292	4.422	40	30		JIEBHM
COc1cc(/C=C2\S/C(=N/c3cccc(C)c3)NC2=O)cc(I)c1[O-]	ZINC000033295105	521967790	/nfs/dbraw/zinc/96/77/90/521967790.db2.gz	ZDLKBMPDIQREPM-DHDCSXOGSA-N	-1	3	466.300	4.205	40	30		JIEBHM
COc1cc(Br)c(Br)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1[O-]	ZINC000016194671	522021069	/nfs/dbraw/zinc/02/10/69/522021069.db2.gz	IRIHSQZTYWKVDS-DJKKODMXSA-N	-1	3	473.121	4.365	40	30		JIEBHM
CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(C#N)c1C	ZINC000008832871	554728567	/nfs/dbraw/zinc/72/85/67/554728567.db2.gz	CEEURHIBAZOZNN-UHFFFAOYSA-N	-1	3	484.515	4.400	40	30		JIEBHM
COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2cccc(F)c2)cc1OC	ZINC000015920277	556067587	/nfs/dbraw/zinc/06/75/87/556067587.db2.gz	RYHUYXOVIZUAEP-QFIPXVFZSA-N	-1	3	451.450	4.257	40	30		JIEBHM
[O-]/N=C(\c1c[nH]c2ccccc12)[C@H](O)[C@H](c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1	ZINC000068561975	569691141	/nfs/dbraw/zinc/69/11/41/569691141.db2.gz	KQDPOEKIIQHQTO-YUBXZRBFSA-N	-1	3	475.980	4.319	40	30		JIEBHM
CCOC(=O)[C@]([O-])(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1)C(F)(F)F	ZINC000101537985	569801342	/nfs/dbraw/zinc/80/13/42/569801342.db2.gz	HNFCSRVOBXMQPT-GFCCVEGCSA-N	-1	3	473.263	4.079	40	30		JIEBHM
CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1)C(F)(F)F	ZINC000101537980	569801416	/nfs/dbraw/zinc/80/14/16/569801416.db2.gz	HNFCSRVOBXMQPT-LBPRGKRZSA-N	-1	3	473.263	4.079	40	30		JIEBHM
Cc1cc(-c2ccc(C=N[N-]c3nc(NCc4ccccc4)nc(N(C)C)n3)o2)c(C)c([N+](=O)[O-])c1	ZINC000408718526	570026050	/nfs/dbraw/zinc/02/60/50/570026050.db2.gz	VKEDLQFGIPVTIG-JFLMPSFJSA-N	-1	3	486.536	4.203	40	30		JIEBHM
COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Br)c1[O-]	ZINC000409126877	570138450	/nfs/dbraw/zinc/13/84/50/570138450.db2.gz	IARGYVQYMKAZTD-ZSOIEALJSA-N	-1	3	467.728	4.217	40	30		JIEBHM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(Br)c([O-])c(OCC)c1	ZINC000261366381	570169582	/nfs/dbraw/zinc/16/95/82/570169582.db2.gz	ZIELFBIUNMLCMY-LJQANCHMSA-O	-1	3	488.387	4.254	40	30		JIEBHM
CCOc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1cccc(C)c1C	ZINC000409264542	570188173	/nfs/dbraw/zinc/18/81/73/570188173.db2.gz	LZUSPVZFPXIDFK-FBHDLOMBSA-N	-1	3	468.291	4.132	40	30		JIEBHM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c([O-])cc1Br	ZINC000409284421	570192128	/nfs/dbraw/zinc/19/21/28/570192128.db2.gz	RGFJSZQODXGSFD-UHFFFAOYSA-N	-1	3	481.144	4.080	40	30		JIEBHM
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c([O-])c1	ZINC000408587886	570208452	/nfs/dbraw/zinc/20/84/52/570208452.db2.gz	HQEIUCCOVAYXQS-FKPXTBSCSA-N	-1	3	452.510	4.406	40	30		JIEBHM
COc1cc(Br)c(Br)c(/C=N/c2ccc(NC(N)=S)cc2)c1[O-]	ZINC000016194676	522022637	/nfs/dbraw/zinc/02/26/37/522022637.db2.gz	HUZOHWURXRXRSJ-FBCYGCLPSA-N	-1	3	459.163	4.332	40	30		JIEBHM
CCOC(=O)C(=N[N-]c1ccccc1[N+](=O)[O-])C(=O)CSc1ccc(Br)cc1	ZINC000006544803	554549403	/nfs/dbraw/zinc/54/94/03/554549403.db2.gz	IXNNXXLOVHSXIA-HEHNFIMWSA-N	-1	3	466.313	4.050	40	30		JIEBHM
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Cl)c1[O-]	ZINC000014408285	555809293	/nfs/dbraw/zinc/80/92/93/555809293.db2.gz	UQHDNATZFNGTEY-JOMPAZHXSA-N	-1	3	458.901	4.280	40	30		JIEBHM
[O-]c1c(Cl)cc(Br)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000103301073	569834656	/nfs/dbraw/zinc/83/46/56/569834656.db2.gz	PDCGQRPJWRPGAV-QRVIBDJDSA-N	-1	3	494.825	4.420	40	30		JIEBHM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc([O-])c(I)c1	ZINC000408841764	570053798	/nfs/dbraw/zinc/05/37/98/570053798.db2.gz	KXROLSMRNNSDRA-GOSISDBHSA-N	-1	3	487.293	4.128	40	30		JIEBHM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c([O-])c(OC)c1	ZINC000408884606	570064019	/nfs/dbraw/zinc/06/40/19/570064019.db2.gz	ZUVSKFAGBNNSNH-GOSISDBHSA-N	-1	3	470.319	4.295	40	30		JIEBHM
CCOc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1	ZINC000409255176	570186745	/nfs/dbraw/zinc/18/67/45/570186745.db2.gz	KSKRDJWHHLJWSB-NKVSQWTQSA-N	-1	3	488.709	4.477	40	30		JIEBHM
C#CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1OC	ZINC000409142821	570145365	/nfs/dbraw/zinc/14/53/65/570145365.db2.gz	DMZUBPWSWOKHNU-UNOMPAQXSA-N	-1	3	472.975	4.215	40	30		JIEBHM
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1[O-]	ZINC000409283702	570191937	/nfs/dbraw/zinc/19/19/37/570191937.db2.gz	SNSIOUFLEDJWJO-UHFFFAOYSA-N	-1	3	481.144	4.216	40	30		JIEBHM
N#Cc1c2c(sc1NC(=O)CSc1nc(-c3cc(Br)ccc3[O-])n[nH]1)CCCC2	ZINC000408544692	570192549	/nfs/dbraw/zinc/19/25/49/570192549.db2.gz	WRPFPQJMJZDDON-UHFFFAOYSA-N	-1	3	490.408	4.483	40	30		JIEBHM
N#Cc1c2c(sc1NC(=O)CSc1n[nH]c(-c3cc(Br)ccc3[O-])n1)CCCC2	ZINC000408544692	570192550	/nfs/dbraw/zinc/19/25/50/570192550.db2.gz	WRPFPQJMJZDDON-UHFFFAOYSA-N	-1	3	490.408	4.483	40	30		JIEBHM
CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1[O-]	ZINC000033672131	520631151	/nfs/dbraw/zinc/63/11/51/520631151.db2.gz	SXMMYCKIUBZFPI-GDNBJRDFSA-N	-1	3	466.300	4.287	40	30		JIEBHM
CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(I)c([O-])c3)S2)cc1	ZINC000009323739	520860657	/nfs/dbraw/zinc/86/06/57/520860657.db2.gz	GVKVWPAREAMDIS-MHWRWJLKSA-N	-1	3	466.300	4.287	40	30		JIEBHM
C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc(I)c3)sc2C1	ZINC000022718130	524432315	/nfs/dbraw/zinc/43/23/15/524432315.db2.gz	TZQBGSDQBWISQX-JTQLQIEISA-N	-1	3	481.384	4.476	40	30		JIEBHM
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1[O-]	ZINC000002771519	554336477	/nfs/dbraw/zinc/33/64/77/554336477.db2.gz	GNCGGDOGSUAORD-UHFFFAOYSA-N	-1	3	466.271	4.133	40	30		JIEBHM
Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1ccco1	ZINC000017995160	556275029	/nfs/dbraw/zinc/27/50/29/556275029.db2.gz	DVZRMSGKLFQKGV-BHIFYINESA-N	-1	3	459.527	4.451	40	30		JIEBHM
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)c1	ZINC000222725936	569889607	/nfs/dbraw/zinc/88/96/07/569889607.db2.gz	HYXKBBOCBHAMPP-UHFFFAOYSA-N	-1	3	486.347	4.139	40	30		JIEBHM
COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc(Br)c1[O-]	ZINC000408752157	570034622	/nfs/dbraw/zinc/03/46/22/570034622.db2.gz	GJFMPQTXAQUJPC-OVCLIPMQSA-N	-1	3	464.297	4.272	40	30		JIEBHM
CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(I)c1[O-]	ZINC000408894028	570066629	/nfs/dbraw/zinc/06/66/29/570066629.db2.gz	CYQNRXVSLYVMQJ-UHFFFAOYSA-N	-1	3	493.341	4.439	40	30		JIEBHM
COc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1	ZINC000409265365	570188308	/nfs/dbraw/zinc/18/83/08/570188308.db2.gz	HVHMECFUXYSXKC-ZBKNUEDVSA-N	-1	3	474.682	4.087	40	30		JIEBHM
COC(=O)c1sc([N-]C(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(C#N)c1C	ZINC000014269503	555759206	/nfs/dbraw/zinc/75/92/06/555759206.db2.gz	JVRDUHZGUXIVEP-UHFFFAOYSA-N	-1	3	465.556	4.421	40	30		JIEBHM
COc1ccccc1N=Nc1c([O-])n(-c2ccccc2C)c(=S)n(-c2ccc(C)cc2)c1=O	ZINC000016981997	556195140	/nfs/dbraw/zinc/19/51/40/556195140.db2.gz	ITMPFKYDHBMPQR-HPNDGRJYSA-N	-1	3	458.543	4.445	40	30		JIEBHM
COc1ccccc1N=Nc1c([O-])n(-c2ccc(C)cc2)c(=S)n(-c2ccccc2C)c1=O	ZINC000016981997	556195143	/nfs/dbraw/zinc/19/51/43/556195143.db2.gz	ITMPFKYDHBMPQR-HPNDGRJYSA-N	-1	3	458.543	4.445	40	30		JIEBHM
CC1=C[C@@H](C[N-]S(=O)(=O)c2cccs2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	ZINC000030881970	556386565	/nfs/dbraw/zinc/38/65/65/556386565.db2.gz	IAEGSGWIOPFALO-VABKMULXSA-N	-1	3	485.675	4.459	40	30	biogenic,in-vitro	JIEBHM
[O-]/N=C(\c1c[nH]c2ccccc12)[C@H](O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1	ZINC000068561968	569691085	/nfs/dbraw/zinc/69/10/85/569691085.db2.gz	KQDPOEKIIQHQTO-QEVLPLDESA-N	-1	3	475.980	4.319	40	30		JIEBHM
COc1ccccc1N=Nc1c([O-])n(-c2ccccc2OC)c(=S)n(-c2ccccc2C)c1=O	ZINC000104142315	569841978	/nfs/dbraw/zinc/84/19/78/569841978.db2.gz	VLWDIYOVCBNTST-QYQHSDTDSA-N	-1	3	474.542	4.145	40	30		JIEBHM
COc1ccccc1N=Nc1c([O-])n(-c2ccccc2C)c(=S)n(-c2ccccc2OC)c1=O	ZINC000104142315	569841979	/nfs/dbraw/zinc/84/19/79/569841979.db2.gz	VLWDIYOVCBNTST-QYQHSDTDSA-N	-1	3	474.542	4.145	40	30		JIEBHM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c([O-])c(OC)c1	ZINC000408884611	570063977	/nfs/dbraw/zinc/06/39/77/570063977.db2.gz	ZUVSKFAGBNNSNH-SFHVURJKSA-N	-1	3	470.319	4.295	40	30		JIEBHM
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c([O-])c(OC)c3)S2)cc1	ZINC000408950861	570084147	/nfs/dbraw/zinc/08/41/47/570084147.db2.gz	GPRRMNLDCBNKBU-MHWRWJLKSA-N	-1	3	496.326	4.296	40	30		JIEBHM
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Br)ccc2[O-])C1=O	ZINC000409053236	570110633	/nfs/dbraw/zinc/11/06/33/570110633.db2.gz	NGUNXXBQEVFYKB-BOPFTXTBSA-N	-1	3	488.359	4.325	40	30		JIEBHM
CCOC(=O)c1c(/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccccc2)sc2c1CCCC2	ZINC000016683077	521376148	/nfs/dbraw/zinc/37/61/48/521376148.db2.gz	YKASBVWKPHUEQV-KJXVGZKYSA-N	-1	3	458.561	4.414	40	30		JIEBHM
COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1[O-]	ZINC000009195228	521989149	/nfs/dbraw/zinc/98/91/49/521989149.db2.gz	PCJUVLOZLFDTHW-FBCYGCLPSA-N	-1	3	451.091	4.436	40	30		JIEBHM
CCOc1ccc(NC(=O)CCSc2nnc([N-][NH+]=C(C)c3ccc(OC)cc3)[n-]2)cc1	ZINC000020176782	555682562	/nfs/dbraw/zinc/68/25/62/555682562.db2.gz	SBDWUVWIEDLHTR-MFKUBSTISA-N	-1	3	454.556	4.169	40	30		JIEBHM
CCOc1ccc(NC(=O)CCSc2nnc(NN=C(C)c3ccc(OC)cc3)[n-]2)cc1	ZINC000020176782	555682568	/nfs/dbraw/zinc/68/25/68/555682568.db2.gz	SBDWUVWIEDLHTR-MFKUBSTISA-N	-1	3	454.556	4.169	40	30		JIEBHM
COc1ccc(Cl)cc1NC(=O)CSc1nnc([N-][NH+]=Cc2cccc(Cl)c2)[n-]1	ZINC000020258759	555744423	/nfs/dbraw/zinc/74/44/23/555744423.db2.gz	CMDMWNLTMMZYNY-ZVBGSRNCSA-N	-1	3	451.339	4.297	40	30		JIEBHM
COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(C#N)c1C	ZINC000107683962	569857043	/nfs/dbraw/zinc/85/70/43/569857043.db2.gz	BYNAMRKBHUYNRY-UHFFFAOYSA-N	-1	3	470.488	4.010	40	30		JIEBHM
Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1	ZINC000222674739	569888294	/nfs/dbraw/zinc/88/82/94/569888294.db2.gz	FVIHXFLIQKQYSV-UHFFFAOYSA-N	-1	3	461.543	4.369	40	30		JIEBHM
CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc(I)c1[O-]	ZINC000408764341	570037753	/nfs/dbraw/zinc/03/77/53/570037753.db2.gz	MIVFDQNEJTZGFS-YBEGLDIGSA-N	-1	3	496.326	4.296	40	30		JIEBHM
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1[O-]	ZINC000409292796	570194424	/nfs/dbraw/zinc/19/44/24/570194424.db2.gz	VQBXMMZSYYIDFK-UHFFFAOYSA-N	-1	3	481.144	4.216	40	30		JIEBHM
CN(C)c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCCCC3)n2)cc1	ZINC000014920068	522135416	/nfs/dbraw/zinc/13/54/16/522135416.db2.gz	CYZOBMZMFDZJCN-KOEQRZSOSA-N	-1	3	475.557	4.416	40	30		JIEBHM
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(Br)c([O-])c(OC)c1	ZINC000009762434	523942911	/nfs/dbraw/zinc/94/29/11/523942911.db2.gz	CFTYILRFCDYAMM-WLJAHRKQSA-N	-1	3	487.350	4.394	40	30		JIEBHM
Cc1ccccc1NC(=O)Cc1csc([N-]N=C2NC(=O)C(=Cc3cccc([N+](=O)[O-])c3)S2)n1	ZINC000016958325	556189231	/nfs/dbraw/zinc/18/92/31/556189231.db2.gz	RPLXSTBXRCHYRF-ZDLGFXPLSA-N	-1	3	494.558	4.128	40	30		JIEBHM
COc1cc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)cc(C=NNc2ccc([N+](=O)[O-])cc2)c1[O-]	ZINC000035191181	569678001	/nfs/dbraw/zinc/67/80/01/569678001.db2.gz	MZGISJDXQUDDMI-SEKXJNOLSA-N	-1	3	450.411	4.109	40	30		JIEBHM
Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(C)c2)cc1C	ZINC000226056087	570034742	/nfs/dbraw/zinc/03/47/42/570034742.db2.gz	CBSFOPPJGYRMCP-UHFFFAOYSA-N	-1	3	463.559	4.496	40	30		JIEBHM
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)ccc1[O-])C1c3ccccc3C2c2ccccc21	ZINC000409145334	570146583	/nfs/dbraw/zinc/14/65/83/570146583.db2.gz	NTNMEBBRDJREFH-OYMQMEHPSA-N	-1	3	473.326	4.381	40	30		JIEBHM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1[O-]	ZINC000409293802	570194673	/nfs/dbraw/zinc/19/46/73/570194673.db2.gz	JLRZAJNJGDNLFP-UHFFFAOYSA-N	-1	3	451.118	4.072	40	30		JIEBHM
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-]	ZINC000004764434	194396672	/nfs/dbraw/zinc/39/66/72/194396672.db2.gz	JETLWVKSVWTZGC-OACQNMCBSA-N	-1	3	491.968	4.009	40	30		JIEBHM
C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc(I)c3)sc2C1	ZINC000022718126	524721060	/nfs/dbraw/zinc/72/10/60/524721060.db2.gz	TZQBGSDQBWISQX-SNVBAGLBSA-N	-1	3	481.384	4.476	40	30		JIEBHM
N#Cc1c([N-]C(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2	ZINC000009064791	554883607	/nfs/dbraw/zinc/88/36/07/554883607.db2.gz	GTYXGRTYFPAPNQ-UHFFFAOYSA-N	-1	3	455.565	4.134	40	30		JIEBHM
CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc(I)c1[O-]	ZINC000059484478	569605075	/nfs/dbraw/zinc/60/50/75/569605075.db2.gz	AYHCKHPFUBSWEV-FOKLQQMPSA-N	-1	3	486.265	4.179	40	30		JIEBHM
COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000034694601	569647291	/nfs/dbraw/zinc/64/72/91/569647291.db2.gz	VLFMBTIKYBNOIK-JOCHJYFZSA-N	-1	3	478.457	4.026	40	30		JIEBHM
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc(Br)ccc1[O-]	ZINC000408599105	569968182	/nfs/dbraw/zinc/96/81/82/569968182.db2.gz	DVYHMXPYAGRXFB-UHFFFAOYSA-N	-1	3	463.332	4.469	40	30		JIEBHM
C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000409083395	570122345	/nfs/dbraw/zinc/12/23/45/570122345.db2.gz	OGAUPXABLDQUFA-FYJGNVAPSA-N	-1	3	481.530	4.407	40	30		JIEBHM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c([O-])c(OC)c1	ZINC000409277243	570190021	/nfs/dbraw/zinc/19/00/21/570190021.db2.gz	AKEMPQWZGYTJHR-UHFFFAOYSA-N	-1	3	495.171	4.470	40	30		JIEBHM
CCCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)S2)cc1	ZINC000009059200	520399862	/nfs/dbraw/zinc/39/98/62/520399862.db2.gz	HPVUBBCHWWXHQA-WJRZFDRGSA-N	-1	3	496.589	4.129	40	30		JIEBHM
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c([O-])c(OC)c1	ZINC000009762437	523943083	/nfs/dbraw/zinc/94/30/83/523943083.db2.gz	CFTYILRFCDYAMM-QXJJSNKBSA-N	-1	3	487.350	4.394	40	30		JIEBHM
COc1c(F)c(F)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c(F)c1F	ZINC000014271482	555766450	/nfs/dbraw/zinc/76/64/50/555766450.db2.gz	HHCUYTAOIOPTLU-SSDOTTSWSA-N	-1	3	457.474	4.436	40	30		JIEBHM
C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(I)cc3)sc2C1	ZINC000014276428	555783615	/nfs/dbraw/zinc/78/36/15/555783615.db2.gz	GMMYCEWVVWUOJW-SNVBAGLBSA-N	-1	3	481.384	4.476	40	30		JIEBHM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	ZINC000222684986	569888508	/nfs/dbraw/zinc/88/85/08/569888508.db2.gz	KRVUSALQBUUACX-UHFFFAOYSA-N	-1	3	461.543	4.369	40	30		JIEBHM
Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(C#N)c1	ZINC000222800715	569891420	/nfs/dbraw/zinc/89/14/20/569891420.db2.gz	AEBVEVZEMGYRDF-UHFFFAOYSA-N	-1	3	455.923	4.338	40	30		JIEBHM
CCc1ccc(N=C2NC(=O)/C(=C/c3ccc([O-])c(I)c3)S2)cc1	ZINC000408758964	570036340	/nfs/dbraw/zinc/03/63/40/570036340.db2.gz	VPZFGAUAIXHFHE-YBEGLDIGSA-N	-1	3	450.301	4.451	40	30		JIEBHM
COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(Cl)c1[O-]	ZINC000408930625	570079882	/nfs/dbraw/zinc/07/98/82/570079882.db2.gz	ZRQCWQRHNQRWSG-ZOVWXIRQSA-N	-1	3	459.955	4.125	40	30		JIEBHM
COc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3cc(Cl)ccc3[O-])n2)cc1	ZINC000408974988	570089579	/nfs/dbraw/zinc/08/95/79/570089579.db2.gz	IGQOOILBKZBZJZ-BRJLIKDPSA-N	-1	3	465.901	4.056	40	30		JIEBHM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1[O-]	ZINC000409297218	570195687	/nfs/dbraw/zinc/19/56/87/570195687.db2.gz	KRICGBABZFLJHN-UHFFFAOYSA-N	-1	3	481.144	4.080	40	30		JIEBHM
CCN1C(=O)C(=N[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c2ccccc21	ZINC000012648784	195074995	/nfs/dbraw/zinc/07/49/95/195074995.db2.gz	DDPIRNCAPAXHTF-DAFNUICNSA-N	-1	3	499.936	4.232	40	30		JIEBHM
CCN(CC)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccccc3Cl)[n-]2)cc1	ZINC000020608680	520915051	/nfs/dbraw/zinc/91/50/51/520915051.db2.gz	HETFVAZGEJTFSL-YDZHTSKRSA-N	-1	3	457.991	4.481	40	30		JIEBHM
CCN(CC)c1ccc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccccc3Cl)[n-]2)cc1	ZINC000020608680	520915059	/nfs/dbraw/zinc/91/50/59/520915059.db2.gz	HETFVAZGEJTFSL-YDZHTSKRSA-N	-1	3	457.991	4.481	40	30		JIEBHM
O=C1CCCC2=C1[C@H](c1cccc(Br)c1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000022607015	526969510	/nfs/dbraw/zinc/96/95/10/526969510.db2.gz	AKFJJZUMEVTWLW-KRWDZBQOSA-N	-1	3	455.356	4.087	40	30		JIEBHM
CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)cc1	ZINC000013804780	555622885	/nfs/dbraw/zinc/62/28/85/555622885.db2.gz	NTZYRNMWDDLBAP-DSITVLBTSA-N	-1	3	453.498	4.398	40	30		JIEBHM
CC(=NNc1nnc(SCC(=O)Nc2cccc3ccccc32)[n-]1)c1ccc2c(c1)OCO2	ZINC000020159922	555677088	/nfs/dbraw/zinc/67/70/88/555677088.db2.gz	LBKNXJBCNXXAGS-VULFUBBASA-N	-1	3	460.519	4.254	40	30		JIEBHM
CC(=[NH+][N-]c1nnc(SCC(=O)Nc2cccc3ccccc32)[n-]1)c1ccc2c(c1)OCO2	ZINC000020159922	555677090	/nfs/dbraw/zinc/67/70/90/555677090.db2.gz	LBKNXJBCNXXAGS-VULFUBBASA-N	-1	3	460.519	4.254	40	30		JIEBHM
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000033834242	569635923	/nfs/dbraw/zinc/63/59/23/569635923.db2.gz	JKOJYISGDMYYBG-FTHXJHGYSA-N	-1	3	491.968	4.009	40	30		JIEBHM
C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc(Br)ccc1[O-]	ZINC000408543028	570191966	/nfs/dbraw/zinc/19/19/66/570191966.db2.gz	MZFAHDVEKNJOGN-UHFFFAOYSA-N	-1	3	463.332	4.469	40	30		JIEBHM
CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)c(Br)cc1[O-]	ZINC000409284749	570192134	/nfs/dbraw/zinc/19/21/34/570192134.db2.gz	VYLXMLKDRPLIKQ-UHFFFAOYSA-N	-1	3	495.171	4.470	40	30		JIEBHM
COc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000408551232	570195125	/nfs/dbraw/zinc/19/51/25/570195125.db2.gz	JPGUNOLHCUUVRG-SCDVKCJHSA-N	-1	3	495.100	4.432	40	30		JIEBHM
COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc(Br)c1[O-]	ZINC000036020626	522007568	/nfs/dbraw/zinc/00/75/68/522007568.db2.gz	VYLFUXJRSJJYAP-QRVIBDJDSA-N	-1	3	484.358	4.138	40	30		JIEBHM
O=C(c1ccccc1[O-])N1NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@@]1(O)c1ccccc1	ZINC000016477906	526809103	/nfs/dbraw/zinc/80/91/03/526809103.db2.gz	DMTIYGIVFIOEPZ-MRXNPFEDSA-N	-1	3	450.310	4.272	40	30		JIEBHM
COc1ccc(-n2c(=O)c(N=Nc3ccccc3OC)c([O-])n(-c3ccc(C)cc3)c2=S)cc1	ZINC000016981992	556195127	/nfs/dbraw/zinc/19/51/27/556195127.db2.gz	XXAQEKALAMKVCS-HPNDGRJYSA-N	-1	3	474.542	4.145	40	30		JIEBHM
COc1ccc(-n2c([O-])c(N=Nc3ccccc3OC)c(=O)n(-c3ccc(C)cc3)c2=S)cc1	ZINC000016981992	556195129	/nfs/dbraw/zinc/19/51/29/556195129.db2.gz	XXAQEKALAMKVCS-HPNDGRJYSA-N	-1	3	474.542	4.145	40	30		JIEBHM
NC(C=Cc1ccccc1)=NN(Nc1cc2cccsc-2n1)c1ccc2c(=O)[nH][n-]c(=O)c2c1	ZINC000071404902	569696987	/nfs/dbraw/zinc/69/69/87/569696987.db2.gz	HYLSLFYJBXJDRX-DHZHZOJOSA-N	-1	3	469.530	4.009	40	30		JIEBHM
COCc1c(Br)c(C)nc(N=NCc2cc(Br)c([O-])c(OC)c2)c1C#N	ZINC000059427859	569603669	/nfs/dbraw/zinc/60/36/69/569603669.db2.gz	DNBXTQQMATXCKY-QPSGOUHRSA-N	-1	3	484.148	4.093	40	30		JIEBHM
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000138619071	569866077	/nfs/dbraw/zinc/86/60/77/569866077.db2.gz	JKOJYISGDMYYBG-AROABOAQSA-N	-1	3	491.968	4.009	40	30		JIEBHM
CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(C)c2)cc1	ZINC000226055925	570034774	/nfs/dbraw/zinc/03/47/74/570034774.db2.gz	BXHRPHFYYCZIRE-UHFFFAOYSA-N	-1	3	479.558	4.278	40	30		JIEBHM
C[C@@H]1CCCCN1c1nc(NN=Cc2cc(Cl)ccc2[O-])nc(Nc2ccccc2F)n1	ZINC000408975632	570089662	/nfs/dbraw/zinc/08/96/62/570089662.db2.gz	BOFHVLRSPBWYTP-AZRQGOPLSA-N	-1	3	455.925	4.360	40	30		JIEBHM
O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)cc1[O-])C1c3ccccc3C2c2ccccc21	ZINC000409080513	570121525	/nfs/dbraw/zinc/12/15/25/570121525.db2.gz	IIDHJOUKYRVTEP-IILAWCNOSA-N	-1	3	489.325	4.086	40	30		JIEBHM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1[O-]	ZINC000409325363	570202024	/nfs/dbraw/zinc/20/20/24/570202024.db2.gz	YDUWPCAXFFWURM-UHFFFAOYSA-N	-1	3	450.720	4.361	40	30		JIEBHM
[O-]/N=C(\c1c[nH]c2ccccc12)[C@@H](O)[C@H](c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1	ZINC000068561980	569691114	/nfs/dbraw/zinc/69/11/14/569691114.db2.gz	KQDPOEKIIQHQTO-DDFQGNLESA-N	-1	3	475.980	4.319	40	30		JIEBHM
Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1	ZINC000222691938	569888656	/nfs/dbraw/zinc/88/86/56/569888656.db2.gz	IHOFUTNPLWCGJP-UHFFFAOYSA-N	-1	3	461.543	4.369	40	30		JIEBHM
COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1	ZINC000222698999	569888844	/nfs/dbraw/zinc/88/88/44/569888844.db2.gz	FJDDEBQPOHOKNQ-UHFFFAOYSA-N	-1	3	477.542	4.069	40	30		JIEBHM
C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1[O-]	ZINC000408600015	569968257	/nfs/dbraw/zinc/96/82/57/569968257.db2.gz	QWWGLAJDDDVYKM-UHFFFAOYSA-N	-1	3	490.339	4.238	40	30		JIEBHM
C[C@H]1CCCCN1c1nc(NN=Cc2cc(Cl)ccc2[O-])nc(Nc2ccccc2F)n1	ZINC000408975633	570089680	/nfs/dbraw/zinc/08/96/80/570089680.db2.gz	BOFHVLRSPBWYTP-XHCMJAMOSA-N	-1	3	455.925	4.360	40	30		JIEBHM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Br)c([O-])c(OCC)c1	ZINC000261366380	570169520	/nfs/dbraw/zinc/16/95/20/570169520.db2.gz	ZIELFBIUNMLCMY-IBGZPJMESA-O	-1	3	488.387	4.254	40	30		JIEBHM
CCOc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1cc(C)ccc1C	ZINC000409261545	570187634	/nfs/dbraw/zinc/18/76/34/570187634.db2.gz	CWZRFLLGTGGTCD-FBHDLOMBSA-N	-1	3	468.291	4.132	40	30		JIEBHM
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccc2ccccc2c1[O-]	ZINC000012601203	195046436	/nfs/dbraw/zinc/04/64/36/195046436.db2.gz	LINGPSCXYKUOQG-HZHRSRAPSA-N	-1	3	456.524	4.320	40	30		JIEBHM
O=C(CSc1nnc([N-][NH+]=Cc2c[nH]c3ccccc23)[n-]1)c1ccc(Br)cc1	ZINC000020533794	527049430	/nfs/dbraw/zinc/04/94/30/527049430.db2.gz	KNLBMODIIJCAPS-LSHDLFTRSA-N	-1	3	455.341	4.470	40	30		JIEBHM
O=C(CSc1nnc(NN=Cc2c[nH]c3ccccc23)[n-]1)c1ccc(Br)cc1	ZINC000020533794	527049433	/nfs/dbraw/zinc/04/94/33/527049433.db2.gz	KNLBMODIIJCAPS-LSHDLFTRSA-N	-1	3	455.341	4.470	40	30		JIEBHM
Cc1cc(C)nc(N=C([N-]C(=O)COc2cccc3cccnc32)NCCc2c[nH]c3ccccc23)n1	ZINC000018077333	556284059	/nfs/dbraw/zinc/28/40/59/556284059.db2.gz	LNCSFUFEDAUDEK-UHFFFAOYSA-N	-1	3	493.571	4.329	40	30		JIEBHM
COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000034694603	569647283	/nfs/dbraw/zinc/64/72/83/569647283.db2.gz	VLFMBTIKYBNOIK-QFIPXVFZSA-N	-1	3	478.457	4.026	40	30		JIEBHM
CCN1C(=O)C(=N[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c2ccccc21	ZINC000102983071	569830499	/nfs/dbraw/zinc/83/04/99/569830499.db2.gz	REMAKVIMKYZTJY-NJNXFGOHSA-N	-1	3	499.936	4.232	40	30		JIEBHM
C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)s1	ZINC000222699356	569888918	/nfs/dbraw/zinc/88/89/18/569888918.db2.gz	XBAGENXCYNCPBG-UHFFFAOYSA-N	-1	3	473.045	4.287	40	30		JIEBHM
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cc(Br)ccc1[O-]	ZINC000408600249	569968390	/nfs/dbraw/zinc/96/83/90/569968390.db2.gz	XJSLRBNRUFBZSU-UHFFFAOYSA-N	-1	3	471.380	4.281	40	30		JIEBHM
COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1[O-]	ZINC000409075395	570119820	/nfs/dbraw/zinc/11/98/20/570119820.db2.gz	YEHAQKNKUOZPOU-IFRROFPPSA-N	-1	3	481.168	4.378	40	30		JIEBHM
CCOc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccc(C)cc1C	ZINC000409261593	570187610	/nfs/dbraw/zinc/18/76/10/570187610.db2.gz	DWWVRYXLCYGBTN-FBHDLOMBSA-N	-1	3	468.291	4.132	40	30		JIEBHM
CC(C)Oc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c([O-])c1	ZINC000408587883	570208455	/nfs/dbraw/zinc/20/84/55/570208455.db2.gz	HQEIUCCOVAYXQS-FDTQLSBNSA-N	-1	3	452.510	4.406	40	30		JIEBHM
CCOC(=O)c1c(/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccccc2)sc2c1CCCC2	ZINC000016683076	521375758	/nfs/dbraw/zinc/37/57/58/521375758.db2.gz	YKASBVWKPHUEQV-GBWQBGJGSA-N	-1	3	458.561	4.414	40	30		JIEBHM
COc1c([O-])cc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)cc1C=NNc1ccc([N+](=O)[O-])cc1	ZINC000016194639	521881964	/nfs/dbraw/zinc/88/19/64/521881964.db2.gz	UEVUXEVXMSLLPB-FWSOMWAYSA-N	-1	3	450.411	4.109	40	30		JIEBHM
[O-]c1ccc(Cl)cc1CN=Nc1nc(Nc2cccc3ccccc32)nc(N2CCOCC2)n1	ZINC000008402218	554576432	/nfs/dbraw/zinc/57/64/32/554576432.db2.gz	IJAOUFWEXFSAKQ-CVKSISIWSA-N	-1	3	475.940	4.410	40	30		JIEBHM
CCOC(=O)c1sc([N-]C(=S)NC(=O)c2cc(Br)cc(C)c2OC)c(C#N)c1C	ZINC000008833050	554729438	/nfs/dbraw/zinc/72/94/38/554729438.db2.gz	PHTIKWXERBZTJR-UHFFFAOYSA-N	-1	3	496.408	4.311	40	30		JIEBHM
N#CC1=C([O-])NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=NC12CCCCCC2	ZINC000020466937	555791397	/nfs/dbraw/zinc/79/13/97/555791397.db2.gz	ICGDKJGUHLYMQB-DEOSSOPVSA-N	-1	3	455.606	4.112	40	30		JIEBHM
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)ccc1OC	ZINC000014400457	555805945	/nfs/dbraw/zinc/80/59/45/555805945.db2.gz	ADSXPANXLQOYBI-UHFFFAOYSA-N	-1	3	452.532	4.485	40	30		JIEBHM
COc1ccc(-n2c([O-])c(N=Nc3ccccc3Cl)c(=O)n(-c3ccccc3OC)c2=S)cc1	ZINC000016978590	556194821	/nfs/dbraw/zinc/19/48/21/556194821.db2.gz	CNPXSAXWXZDAFM-MEFGMAGPSA-N	-1	3	494.960	4.490	40	30		JIEBHM
COc1ccc(-n2c(=O)c(N=Nc3ccccc3Cl)c([O-])n(-c3ccccc3OC)c2=S)cc1	ZINC000016978590	556194822	/nfs/dbraw/zinc/19/48/22/556194822.db2.gz	CNPXSAXWXZDAFM-MEFGMAGPSA-N	-1	3	494.960	4.490	40	30		JIEBHM
COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc1O	ZINC000032920993	556540915	/nfs/dbraw/zinc/54/09/15/556540915.db2.gz	QKKPHHPWCDCMJN-OYKKKHCWSA-N	-1	3	472.465	4.427	40	30		JIEBHM
CCN1C(=O)C(=N[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c2ccccc21	ZINC000102983586	569830491	/nfs/dbraw/zinc/83/04/91/569830491.db2.gz	DDPIRNCAPAXHTF-NJNXFGOHSA-N	-1	3	499.936	4.232	40	30		JIEBHM
CC(=O)c1ccc(NC(=O)C(=O)C(=C([O-])C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1	ZINC000102985914	569830522	/nfs/dbraw/zinc/83/05/22/569830522.db2.gz	QCORVSOHHMRPAJ-GOZBKBCESA-N	-1	3	467.477	4.207	40	30		JIEBHM
COc1ccccc1N=Nc1c([O-])n(-c2ccccc2C)c(=S)n(-c2ccc(C)cc2)c1=O	ZINC000104142310	569841883	/nfs/dbraw/zinc/84/18/83/569841883.db2.gz	ITMPFKYDHBMPQR-QYQHSDTDSA-N	-1	3	458.543	4.445	40	30		JIEBHM
COc1ccccc1N=Nc1c([O-])n(-c2ccc(C)cc2)c(=S)n(-c2ccccc2C)c1=O	ZINC000104142310	569841885	/nfs/dbraw/zinc/84/18/85/569841885.db2.gz	ITMPFKYDHBMPQR-QYQHSDTDSA-N	-1	3	458.543	4.445	40	30		JIEBHM
O=[N+]([O-])c1ccc(NNC2=C(C([O-])(C(F)(F)F)C(F)(F)F)[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	ZINC000104141929	569841972	/nfs/dbraw/zinc/84/19/72/569841972.db2.gz	WIWJQQHXKVNLEQ-SOICIMMLSA-N	-1	3	456.299	4.173	40	30		JIEBHM
COc1cc(/C=N\n2c(=O)c3ccccc3nc2-c2ccccc2)cc(Br)c1[O-]	ZINC000104171577	569842427	/nfs/dbraw/zinc/84/24/27/569842427.db2.gz	VLALTFMFZNEFLK-CFRMEGHHSA-N	-1	3	450.292	4.422	40	30		JIEBHM
C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)s1	ZINC000224568062	569948831	/nfs/dbraw/zinc/94/88/31/569948831.db2.gz	KYJGBEBBSQOALE-UHFFFAOYSA-N	-1	3	473.045	4.143	40	30		JIEBHM
CCOc1cc(C=NNc2nc3ccccc3n2CC)cc(I)c1[O-]	ZINC000408692852	570015657	/nfs/dbraw/zinc/01/56/57/570015657.db2.gz	WWCPOCSPYVBUMD-RGVLZGJSSA-N	-1	3	450.280	4.211	40	30		JIEBHM
COc1ccc(N=C2S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2C)cc1	ZINC000408966307	570087509	/nfs/dbraw/zinc/08/75/09/570087509.db2.gz	ZMGNZUXXURBALF-UDIJICLVSA-N	-1	3	466.300	4.239	40	30		JIEBHM
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)cc1[O-])C1c3ccccc3C2c2ccccc21	ZINC000409080518	570121474	/nfs/dbraw/zinc/12/14/74/570121474.db2.gz	IIDHJOUKYRVTEP-ZUEDSMAISA-N	-1	3	489.325	4.086	40	30		JIEBHM
CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1[O-]	ZINC000409215908	570172345	/nfs/dbraw/zinc/17/23/45/570172345.db2.gz	CAVOQRVHSLCHEG-HBVQVORYSA-N	-1	3	474.364	4.485	40	30		JIEBHM
COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc(Br)c1[O-]	ZINC000263609775	570172715	/nfs/dbraw/zinc/17/27/15/570172715.db2.gz	VLALTFMFZNEFLK-UHFFFAOYSA-N	-1	3	450.292	4.422	40	30		JIEBHM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c([O-])cc1Br	ZINC000409324444	570201834	/nfs/dbraw/zinc/20/18/34/570201834.db2.gz	UGFBLZFNGAVSQP-UHFFFAOYSA-N	-1	3	495.171	4.470	40	30		JIEBHM
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c([O-])c1	ZINC000408587888	570208467	/nfs/dbraw/zinc/20/84/67/570208467.db2.gz	HQEIUCCOVAYXQS-LBNSCNNUSA-N	-1	3	452.510	4.406	40	30		JIEBHM
O=[N+]([O-])c1ccc(NNC2=C(C([O-])(C(F)(F)F)C(F)(F)F)[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	ZINC000005160714	554486959	/nfs/dbraw/zinc/48/69/59/554486959.db2.gz	WIWJQQHXKVNLEQ-ILDLUEQJSA-N	-1	3	456.299	4.173	40	30		JIEBHM
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1(/C=N/[O-])c3ccccc3C2c2ccccc21	ZINC000008856246	554752252	/nfs/dbraw/zinc/75/22/52/554752252.db2.gz	MKCXQMNDOQUWRG-JEZXTIQISA-N	-1	3	473.326	4.460	40	30		JIEBHM
N#CC1=C([O-])NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=NC12CCCCCC2	ZINC000020466934	555791327	/nfs/dbraw/zinc/79/13/27/555791327.db2.gz	ICGDKJGUHLYMQB-XMMPIXPASA-N	-1	3	455.606	4.112	40	30		JIEBHM
C=C(C)C/N=c1/scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccc(OCC)cc1[O-]	ZINC000102928175	569827239	/nfs/dbraw/zinc/82/72/39/569827239.db2.gz	XZXHNDZVRDSHAQ-RFQBFJCDSA-N	-1	3	464.547	4.011	40	30		JIEBHM
Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(C=N[N-]c2nc(NCc3ccccc3)nc(N(C)C)n2)o1	ZINC000408718449	570026126	/nfs/dbraw/zinc/02/61/26/570026126.db2.gz	ORYUACMOUUROMO-JFLMPSFJSA-N	-1	3	486.536	4.203	40	30		JIEBHM