smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(N3CCOCC3)cc2)cc1	ZINC000001105900	194025671	/nfs/dbraw/zinc/02/56/71/194025671.db2.gz	IGNYDFRVGJRZJE-NDZAJKAJSA-N	-1	0	466.537	5.704	50	30		JKEARM
O=C([O-])COc1ccccc1/C=C1\S/C(=N\c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O	ZINC000001136516	194042198	/nfs/dbraw/zinc/04/21/98/194042198.db2.gz	YEVXTJGDLVCFIT-BXHPTCRHSA-N	-1	0	466.465	5.237	50	30		JKEARM
N#Cc1ncc(C(F)(F)F)cc1Sc1ccc([N-]S(=O)(=O)c2ccccc2Cl)cc1	ZINC000001388053	194113804	/nfs/dbraw/zinc/11/38/04/194113804.db2.gz	SEJZIPXZKJWKOB-UHFFFAOYSA-N	-1	0	469.897	5.577	50	30		JKEARM
Cc1cc(C)cc(/N=C2\S/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)N2c2cc(C)cc(C)c2)c1	ZINC000002086930	194157014	/nfs/dbraw/zinc/15/70/14/194157014.db2.gz	CCJOXTSATQIIKQ-RFPIQIMSSA-N	-1	0	456.567	6.427	50	30		JKEARM
Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)c([O-])c1Br	ZINC000003087856	194224543	/nfs/dbraw/zinc/22/45/43/194224543.db2.gz	KYFHGOMSZZWNET-OPEKNORGSA-N	-1	0	455.739	6.984	50	30		JKEARM
Cc1ccc2sc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])cc3)nc2c1	ZINC000003087858	194224575	/nfs/dbraw/zinc/22/45/75/194224575.db2.gz	AGGJJJIQKRBHSN-KBKYJPHKSA-N	-1	0	485.834	7.761	50	30		JKEARM
CC(C)(C)c1ccc(-c2nc3ccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])cc3o2)cc1	ZINC000003102922	194225860	/nfs/dbraw/zinc/22/58/60/194225860.db2.gz	XQAOXSPNMXJEEN-DHRITJCHSA-N	-1	0	460.446	6.065	50	30		JKEARM
O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c([O-])c([N+](=O)[O-])c1	ZINC000003100997	194225901	/nfs/dbraw/zinc/22/59/01/194225901.db2.gz	LVEVINVBQONETR-NUGSKGIGSA-N	-1	0	473.228	6.074	50	30		JKEARM
Cc1ccc(S(=O)(=O)[N-]c2c(C#N)c3nc4ccccc4nc3n2-c2cccc3ccccc32)cc1	ZINC000003191318	194236962	/nfs/dbraw/zinc/23/69/62/194236962.db2.gz	HXTOELGBDCUKOG-UHFFFAOYSA-N	-1	0	489.560	5.708	50	30		JKEARM
Cc1cccc2oc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])cc3)nc21	ZINC000003114191	194227488	/nfs/dbraw/zinc/22/74/88/194227488.db2.gz	DJTAVIJKIQWKDE-KBKYJPHKSA-N	-1	0	469.766	7.292	50	30		JKEARM
Cc1cccc2oc(-c3ccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])cc3)nc21	ZINC000003115127	194227610	/nfs/dbraw/zinc/22/76/10/194227610.db2.gz	VXRMMGXHDUMGAP-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
Cc1cccc2oc(-c3cccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])c3)nc21	ZINC000003115353	194227848	/nfs/dbraw/zinc/22/78/48/194227848.db2.gz	KGFVNOWJJDWOSX-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
[O-]c1cc(/N=C/c2ccc(-c3ccc(Br)cc3)o2)ccc1-c1nc2ccccc2o1	ZINC000003470491	194331403	/nfs/dbraw/zinc/33/14/03/194331403.db2.gz	MAKJWXHNBKLHHV-VULFUBBASA-N	-1	0	459.299	6.974	50	30		JKEARM
O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c([O-])c([N+](=O)[O-])c1	ZINC000003659616	194354830	/nfs/dbraw/zinc/35/48/30/194354830.db2.gz	QEHXQKATDRKCQW-DHRITJCHSA-N	-1	0	454.398	5.921	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc(Br)c2)no1	ZINC000004014480	194369748	/nfs/dbraw/zinc/36/97/48/194369748.db2.gz	PWXGCSADNXIHHC-GOSISDBHSA-N	-1	0	473.710	5.182	50	30		JKEARM
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1C#N	ZINC000004209079	194384630	/nfs/dbraw/zinc/38/46/30/194384630.db2.gz	DPCYWQKDSFFDAS-ZVHZXABRSA-N	-1	0	495.535	5.660	50	30		JKEARM
CCCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N\c1ccccc1	ZINC000004460401	194390261	/nfs/dbraw/zinc/39/02/61/194390261.db2.gz	YKFGKWZSXYOQNT-ZXQIJLNISA-N	-1	0	480.973	6.702	50	30		JKEARM
COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)[O-]	ZINC000008454228	194452822	/nfs/dbraw/zinc/45/28/22/194452822.db2.gz	ULNOGPXKLLJDTC-RIGJFAHMSA-N	-1	0	480.586	5.341	50	30		JKEARM
N#Cc1ccccc1Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c2ccccc21	ZINC000009907489	195018056	/nfs/dbraw/zinc/01/80/56/195018056.db2.gz	JUIKPLCOWOKHPL-YDZHTSKRSA-N	-1	0	480.524	5.372	50	30		JKEARM
O=C1C(=O)N(c2ccc3c(c2)OCCO3)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1Cl	ZINC000012641968	195071571	/nfs/dbraw/zinc/07/15/71/195071571.db2.gz	YGVUYGRJHUXOIC-JOCHJYFZSA-N	-1	0	482.319	5.548	50	30		JKEARM
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C([O-])=C(C#N)c2nc3ccccc3s2)c1C	ZINC000012642395	195071930	/nfs/dbraw/zinc/07/19/30/195071930.db2.gz	YYODFUYYCFPLII-HXUWFJFHSA-N	-1	0	489.622	5.821	50	30		JKEARM
O=C([O-])c1ccc(COc2ccccc2/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1	ZINC000012632231	195064545	/nfs/dbraw/zinc/06/45/45/195064545.db2.gz	GCVQAVVMNHDIFI-BKUYFWCQSA-N	-1	0	464.930	5.509	50	30		JKEARM
CC1(C)[C@@H](OCO)CC[C@]2(C)[C@H]3C(=O)C=C4C5=C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000012658509	195078824	/nfs/dbraw/zinc/07/88/24/195078824.db2.gz	YUPJVLIAKAOESJ-KMKDQQTRSA-N	-1	0	498.704	6.307	50	30	biogenic	JKEARM
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4C5=C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCO	ZINC000012658506	195078832	/nfs/dbraw/zinc/07/88/32/195078832.db2.gz	YUPJVLIAKAOESJ-YRVZTPSRSA-N	-1	0	498.704	6.307	50	30	biogenic	JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000102368560	130121619	/nfs/dbraw/zinc/12/16/19/130121619.db2.gz	KBBXLVCPZGZLMV-JBCNATCCSA-N	-1	0	487.339	5.703	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000102430559	130129891	/nfs/dbraw/zinc/12/98/91/130129891.db2.gz	YHEUAYNCMSURMU-YDJIHCHBSA-N	-1	0	475.551	5.327	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccc(F)cc2)no1	ZINC000102484644	130138390	/nfs/dbraw/zinc/13/83/90/130138390.db2.gz	IVLKCAPFMKFNGH-YDJIHCHBSA-N	-1	0	499.336	5.500	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102485004	130139019	/nfs/dbraw/zinc/13/90/19/130139019.db2.gz	IUIAKSBFACFAJF-MRJHHRETSA-N	-1	0	455.407	5.779	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1cccs1	ZINC000102494901	130149188	/nfs/dbraw/zinc/14/91/88/130149188.db2.gz	QRLDPDBJDBSTCH-GHNGSUTGSA-N	-1	0	454.479	5.262	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(F)c2)o1	ZINC000102497494	130151740	/nfs/dbraw/zinc/15/17/40/130151740.db2.gz	QGCATLWONQYSBZ-OBVHCKHUSA-N	-1	0	462.502	5.580	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1	ZINC000102501043	130154869	/nfs/dbraw/zinc/15/48/69/130154869.db2.gz	UCJFSQNKNBOSHA-ASBZNUFUSA-N	-1	0	464.930	5.786	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1Cl	ZINC000102505613	130160114	/nfs/dbraw/zinc/16/01/14/130160114.db2.gz	AQQOUXKCHSCMDH-WOOAAIBNSA-N	-1	0	472.925	5.187	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Cl)c2)cc1Cl	ZINC000102506689	130160978	/nfs/dbraw/zinc/16/09/78/130160978.db2.gz	UADPDGNCEKLQJF-WOOAAIBNSA-N	-1	0	489.380	5.702	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102515856	130169020	/nfs/dbraw/zinc/16/90/20/130169020.db2.gz	IODVGJPRCAFHAP-JBCNATCCSA-N	-1	0	478.476	5.209	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102518571	130171486	/nfs/dbraw/zinc/17/14/86/130171486.db2.gz	QPWFRDYDGMFWPM-NHFXJNLRSA-N	-1	0	464.474	5.053	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1	ZINC000102523502	130175677	/nfs/dbraw/zinc/17/56/77/130175677.db2.gz	WZPQJSRYWNIJRM-HOGKFDNTSA-N	-1	0	458.539	5.947	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000102526641	130179153	/nfs/dbraw/zinc/17/91/53/130179153.db2.gz	ZUJALVCKOPBZQG-MRJHHRETSA-N	-1	0	462.477	5.509	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102527840	130180369	/nfs/dbraw/zinc/18/03/69/130180369.db2.gz	YACHETDBGNSCMC-MRJHHRETSA-N	-1	0	462.477	5.509	50	30		JKEARM
COc1ccc(OC)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000102528221	130180811	/nfs/dbraw/zinc/18/08/11/130180811.db2.gz	BWRAWQVMGJSGAV-YDJIHCHBSA-N	-1	0	496.541	5.140	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102528891	130181811	/nfs/dbraw/zinc/18/18/11/130181811.db2.gz	JMOZDIGFWPXCQS-LFVOPCPISA-N	-1	0	466.515	5.132	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102529744	130183168	/nfs/dbraw/zinc/18/31/68/130183168.db2.gz	CJQNUILGEOGBDV-YDJIHCHBSA-N	-1	0	457.835	5.985	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102532572	130186371	/nfs/dbraw/zinc/18/63/71/130186371.db2.gz	YILIDIPCXLSEPD-LFVOPCPISA-N	-1	0	466.902	5.178	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3cccc(F)c3)nc2c(C)c1	ZINC000102542189	130198214	/nfs/dbraw/zinc/19/82/14/130198214.db2.gz	ZAPGWJUOKNPZSD-IAMBOQNYSA-N	-1	0	476.504	5.818	50	30		JKEARM
Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(O)c3)cc2)c1	ZINC000102547556	130201450	/nfs/dbraw/zinc/20/14/50/130201450.db2.gz	NCNAHAMSPQELFK-NXLSWJSLSA-N	-1	0	498.560	5.362	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000102587719	130217636	/nfs/dbraw/zinc/21/76/36/130217636.db2.gz	SATWKQMAYCMSLZ-NHFXJNLRSA-N	-1	0	457.835	5.985	50	30		JKEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1	ZINC000102591993	130218539	/nfs/dbraw/zinc/21/85/39/130218539.db2.gz	UTHNNXRLJCRVLR-ZVRPETLXSA-N	-1	0	487.364	5.400	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102607366	130222534	/nfs/dbraw/zinc/22/25/34/130222534.db2.gz	SDCUVGIEBJTPLS-MRJHHRETSA-N	-1	0	471.406	5.479	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1=C(O)C=Cc1ccccc1	ZINC000102641435	130228562	/nfs/dbraw/zinc/22/85/62/130228562.db2.gz	RRLJZVLUYBNDGA-MDLVTALHSA-N	-1	0	467.418	6.027	50	30		JKEARM
COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC	ZINC000102798611	130307108	/nfs/dbraw/zinc/30/71/08/130307108.db2.gz	WGFSUQSBHIPQBI-LFVOPCPISA-N	-1	0	496.541	5.140	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102801218	130309987	/nfs/dbraw/zinc/30/99/87/130309987.db2.gz	ZDRXOTLGYBQQEE-IBOXJLQUSA-N	-1	0	475.751	5.185	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102801221	130310124	/nfs/dbraw/zinc/31/01/24/130310124.db2.gz	ZDRXOTLGYBQQEE-UYTDBDHRSA-N	-1	0	475.751	5.185	50	30		JKEARM
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1OC	ZINC000102801565	130310730	/nfs/dbraw/zinc/31/07/30/130310730.db2.gz	SLXXTHBRJAAAAP-HOGKFDNTSA-N	-1	0	494.341	5.093	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(Br)cn2)cc1	ZINC000102802834	130310848	/nfs/dbraw/zinc/31/08/48/130310848.db2.gz	DETWFSJXFWPFPY-YDJIHCHBSA-N	-1	0	499.748	5.132	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)nc1C	ZINC000102803832	130311375	/nfs/dbraw/zinc/31/13/75/130311375.db2.gz	YEURDFVFWIWDNF-WOOAAIBNSA-N	-1	0	496.972	5.216	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1	ZINC000102857616	130327099	/nfs/dbraw/zinc/32/70/99/130327099.db2.gz	LGZXIBXIHUTULI-HOGKFDNTSA-N	-1	0	490.512	5.079	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1	ZINC000102857991	130327748	/nfs/dbraw/zinc/32/77/48/130327748.db2.gz	CFNVGRBFCMOQAY-MRJHHRETSA-N	-1	0	498.413	5.249	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000102858475	130328789	/nfs/dbraw/zinc/32/87/89/130328789.db2.gz	MTXKAZYYSNNJCW-JBCNATCCSA-N	-1	0	478.476	5.209	50	30		JKEARM
CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102873848	130345553	/nfs/dbraw/zinc/34/55/53/130345553.db2.gz	RTRNWTNVLDOROZ-ZHHPLPSFSA-N	-1	0	480.517	5.088	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102874251	130346098	/nfs/dbraw/zinc/34/60/98/130346098.db2.gz	ZTKVLCNNBPWNMW-MRJHHRETSA-N	-1	0	478.932	6.024	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000102877581	130351079	/nfs/dbraw/zinc/35/10/79/130351079.db2.gz	ZVMLLEBMMNEAPM-NHFXJNLRSA-N	-1	0	455.297	5.023	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000102878883	130353403	/nfs/dbraw/zinc/35/34/03/130353403.db2.gz	KCWGEUAGOKPGEI-WOOAAIBNSA-N	-1	0	466.902	5.178	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102879224	130354087	/nfs/dbraw/zinc/35/40/87/130354087.db2.gz	SESQIHYRGRFSCT-WOOAAIBNSA-N	-1	0	450.516	5.432	50	30		JKEARM
COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000102879085	130354128	/nfs/dbraw/zinc/35/41/28/130354128.db2.gz	WFAUYWUOQDIWCE-LFVOPCPISA-N	-1	0	466.515	5.132	50	30		JKEARM
Cc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102881209	130358263	/nfs/dbraw/zinc/35/82/63/130358263.db2.gz	AXUWBYITLAFDHK-MRJHHRETSA-N	-1	0	462.477	5.509	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccc(F)cc1	ZINC000102884046	130364972	/nfs/dbraw/zinc/36/49/72/130364972.db2.gz	XWWPDYCFBGUWEO-YDJIHCHBSA-N	-1	0	466.440	5.340	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1	ZINC000102884056	130365131	/nfs/dbraw/zinc/36/51/31/130365131.db2.gz	BPXADXLTHQLEJM-NHFXJNLRSA-N	-1	0	475.825	6.124	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1	ZINC000102884052	130365173	/nfs/dbraw/zinc/36/51/73/130365173.db2.gz	BPXADXLTHQLEJM-YDJIHCHBSA-N	-1	0	475.825	6.124	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccco1	ZINC000102925405	130395987	/nfs/dbraw/zinc/39/59/87/130395987.db2.gz	XZLBNDICJRUMKA-GHNGSUTGSA-N	-1	0	454.866	5.308	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000102926498	130398052	/nfs/dbraw/zinc/39/80/52/130398052.db2.gz	NMZUKRMPZLBNLE-JBCNATCCSA-N	-1	0	494.931	5.724	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102926500	130398144	/nfs/dbraw/zinc/39/81/44/130398144.db2.gz	NMZUKRMPZLBNLE-MRJHHRETSA-N	-1	0	494.931	5.724	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000102933376	130415475	/nfs/dbraw/zinc/41/54/75/130415475.db2.gz	NAJWDYRWYFECCW-MRJHHRETSA-N	-1	0	478.932	6.024	50	30		JKEARM
C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1OC	ZINC000033420389	518321676	/nfs/dbraw/zinc/32/16/76/518321676.db2.gz	FLMPVOVFPBSXKG-JLPGSUDCSA-N	-1	0	496.519	5.101	50	30		JKEARM
CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009014873	518342700	/nfs/dbraw/zinc/34/27/00/518342700.db2.gz	HJNQGBJJINYZNF-QFIPXVFZSA-N	-1	0	476.872	5.234	50	30		JKEARM
C=CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)ccc1OC	ZINC000015082358	519007834	/nfs/dbraw/zinc/00/78/34/519007834.db2.gz	ZORICCGGPBOISK-INIZCTEOSA-N	-1	0	453.491	5.300	50	30		JKEARM
C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1OC	ZINC000015082315	519045221	/nfs/dbraw/zinc/04/52/21/519045221.db2.gz	HKRQYDSAHNQJFK-INIZCTEOSA-N	-1	0	453.491	5.300	50	30		JKEARM
CC(C)(C)c1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])cc3)nc2c1	ZINC000001921474	519054661	/nfs/dbraw/zinc/05/46/61/519054661.db2.gz	XIJJREBJBDZHFT-DHRITJCHSA-N	-1	0	460.446	6.065	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1	ZINC000009109829	519720728	/nfs/dbraw/zinc/72/07/28/519720728.db2.gz	PRZCJKRLHUZIRD-JOCHJYFZSA-N	-1	0	464.880	5.220	50	30		JKEARM
CC(C)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009042772	519840253	/nfs/dbraw/zinc/84/02/53/519840253.db2.gz	PSOOZGXZICDQBG-NRFANRHFSA-N	-1	0	462.502	5.935	50	30		JKEARM
CCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c([O-])c2ccccc21	ZINC000002597781	520049627	/nfs/dbraw/zinc/04/96/27/520049627.db2.gz	IVTCWMUBNSIKKA-UHFFFAOYSA-N	-1	0	484.021	6.583	50	30		JKEARM
CCCCCCCCn1cnc2c1cc(C)c(C)c2[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000003133378	520051493	/nfs/dbraw/zinc/05/14/93/520051493.db2.gz	ROIWFUGKJFDIPX-UHFFFAOYSA-N	-1	0	482.477	7.121	50	30		JKEARM
CC/N=C1\S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)N1CC	ZINC000009259652	520207994	/nfs/dbraw/zinc/20/79/94/520207994.db2.gz	OHYVUVDGMAXJFB-RVFNTIOESA-N	-1	0	489.391	5.038	50	30		JKEARM
CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009452334	520259175	/nfs/dbraw/zinc/25/91/75/520259175.db2.gz	OGEAHJQEZLZIOG-QHCPKHFHSA-N	-1	0	464.493	5.474	50	30		JKEARM
CC1(C)CC2=C(C(=O)C1)[C@]([N-]c1nc3ccccc3s1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1	ZINC000012402214	520290164	/nfs/dbraw/zinc/29/01/64/520290164.db2.gz	FLCFHMRTDIETEE-HSZRJFAPSA-N	-1	0	489.494	5.838	50	30		JKEARM
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000003977872	520638029	/nfs/dbraw/zinc/63/80/29/520638029.db2.gz	MPDGHEJMBKOTSU-DUHIADLHSA-N	-1	0	470.694	6.413	50	30	biogenic,in-vitro	JKEARM
CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000004096254	520675900	/nfs/dbraw/zinc/67/59/00/520675900.db2.gz	MPDGHEJMBKOTSU-GBWCSKBLSA-N	-1	0	470.694	6.413	50	30	biogenic,in-vitro	JKEARM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(C)c(Br)c4)nc3c2)c1[O-]	ZINC000001955233	520788006	/nfs/dbraw/zinc/78/80/06/520788006.db2.gz	SSESHFIOUISYHY-BRJLIKDPSA-N	-1	0	496.317	6.329	50	30		JKEARM
CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1	ZINC000009319901	520812387	/nfs/dbraw/zinc/81/23/87/520812387.db2.gz	VHMMGHRNVKYGHJ-WGOQTCKBSA-N	-1	0	460.559	5.476	50	30		JKEARM
CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009471272	520894804	/nfs/dbraw/zinc/89/48/04/520894804.db2.gz	KZMUOKYFAUUUEY-JOCHJYFZSA-N	-1	0	466.921	5.598	50	30		JKEARM
CCCCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000009360907	520897165	/nfs/dbraw/zinc/89/71/65/520897165.db2.gz	GGZPAOMEVDNCJB-QHCPKHFHSA-N	-1	0	496.947	5.607	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(C)c(Br)c1	ZINC000009434436	520898867	/nfs/dbraw/zinc/89/88/67/520898867.db2.gz	UWABJSONJWKIJC-HKOYGPOVSA-N	-1	0	454.353	5.072	50	30		JKEARM
CCOc1ccc(N=Nc2c(CSc3ccc(Cl)cc3)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000016790756	521032913	/nfs/dbraw/zinc/03/29/13/521032913.db2.gz	IHKVSFQNQKABGA-VYIQYICTSA-N	-1	0	464.978	5.702	50	30		JKEARM
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc(C(=O)[O-])c2)o1	ZINC000004397447	521167998	/nfs/dbraw/zinc/16/79/98/521167998.db2.gz	HSLLPSOCYMZCNM-HHHXNRCGSA-N	-1	0	484.552	6.198	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nccs2)cc1	ZINC000009185658	521239561	/nfs/dbraw/zinc/23/95/61/521239561.db2.gz	UKTJGSJYXZMNMY-OAQYLSRUSA-N	-1	0	464.543	5.112	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000009339584	521300873	/nfs/dbraw/zinc/30/08/73/521300873.db2.gz	LATKAJHRLZEVHM-OAQYLSRUSA-N	-1	0	478.501	5.518	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000009045032	521301338	/nfs/dbraw/zinc/30/13/38/521301338.db2.gz	KHCLWXODYVZZRY-OAQYLSRUSA-N	-1	0	494.956	6.033	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009339445	521301577	/nfs/dbraw/zinc/30/15/77/521301577.db2.gz	QGICCNNSFDHIMK-HXUWFJFHSA-N	-1	0	480.929	5.724	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000009339585	521301738	/nfs/dbraw/zinc/30/17/38/521301738.db2.gz	LATKAJHRLZEVHM-NRFANRHFSA-N	-1	0	478.501	5.518	50	30		JKEARM
CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)c(OC)c2)c1	ZINC000009329795	521313009	/nfs/dbraw/zinc/31/30/09/521313009.db2.gz	LOFZTWIPBYIBSZ-WGOQTCKBSA-N	-1	0	460.559	5.476	50	30		JKEARM
CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000017819444	521515560	/nfs/dbraw/zinc/51/55/60/521515560.db2.gz	WWYMHCFJQDYDTH-DXNZBDRBSA-N	-1	0	476.510	5.055	50	30		JKEARM
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1	ZINC000009601468	521528450	/nfs/dbraw/zinc/52/84/50/521528450.db2.gz	RKPICXTZSHCQBW-PJXFJRINSA-N	-1	0	466.390	5.296	50	30		JKEARM
CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(C(=O)[O-])c2)C2=C1CC(C)(C)CC2=O	ZINC000008396217	521542479	/nfs/dbraw/zinc/54/24/79/521542479.db2.gz	GIAPOHLBTXPBKO-UHFFFAOYSA-N	-1	0	451.563	5.099	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)nc1C	ZINC000009041921	521611468	/nfs/dbraw/zinc/61/14/68/521611468.db2.gz	VGMCPNBTTLUGPI-SFHVURJKSA-N	-1	0	482.945	5.065	50	30		JKEARM
COc1cc(/C=C(/C(=O)C(=O)[O-])c2ccc3ccccc3n2)ccc1OCc1ccc(F)cc1	ZINC000035111834	521921658	/nfs/dbraw/zinc/92/16/58/521921658.db2.gz	GMQUQWJXXZPTHI-KGENOOAVSA-N	-1	0	457.457	5.156	50	30		JKEARM
COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000016291612	521969185	/nfs/dbraw/zinc/96/91/85/521969185.db2.gz	ZUFZJTNGCCAGGD-WBYAUDGUSA-N	-1	0	475.526	5.734	50	30		JKEARM
COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc(Cl)c1OCc1ccccc1C#N	ZINC000009296297	522001436	/nfs/dbraw/zinc/00/14/36/522001436.db2.gz	DKUHYIOSHAHXAO-MZJWZYIUSA-N	-1	0	475.961	5.603	50	30		JKEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1	ZINC000009186797	522165969	/nfs/dbraw/zinc/16/59/69/522165969.db2.gz	QBYZVSAXSQQIFV-OAQYLSRUSA-N	-1	0	488.521	5.076	50	30		JKEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1	ZINC000009186799	522171999	/nfs/dbraw/zinc/17/19/99/522171999.db2.gz	QBYZVSAXSQQIFV-NRFANRHFSA-N	-1	0	488.521	5.076	50	30		JKEARM
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000015277507	522965055	/nfs/dbraw/zinc/96/50/55/522965055.db2.gz	AIMNKVMKKRXZCZ-ZAMGYDSWSA-N	-1	0	463.515	5.350	50	30		JKEARM
COc1ccc(-c2cc(-c3cccs3)nc(S[C@@H](C(=O)[O-])c3ccccc3)c2C#N)cc1	ZINC000009086402	523086227	/nfs/dbraw/zinc/08/62/27/523086227.db2.gz	FMPHCYCAGGIJDZ-HSZRJFAPSA-N	-1	0	458.564	6.275	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(C(C)=O)cc4)c3=O)n2)cc1	ZINC000018276175	523167116	/nfs/dbraw/zinc/16/71/16/523167116.db2.gz	FVIVEWZZBYVMLX-QCWLDUFUSA-N	-1	0	495.564	5.240	50	30		JKEARM
COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1OC	ZINC000001303808	523172188	/nfs/dbraw/zinc/17/21/88/523172188.db2.gz	WZTYGCZHFPXYMH-CVKSISIWSA-N	-1	0	476.558	5.095	50	30		JKEARM
COc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1C(=O)[O-]	ZINC000016677412	523427532	/nfs/dbraw/zinc/42/75/32/523427532.db2.gz	XESVYJDDFBSEEO-WTTGCPTKSA-N	-1	0	458.539	5.819	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000009380689	523565241	/nfs/dbraw/zinc/56/52/41/523565241.db2.gz	MZRVEWIODZGGBJ-OAQYLSRUSA-N	-1	0	471.406	5.636	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000009046632	523567810	/nfs/dbraw/zinc/56/78/10/523567810.db2.gz	YUFKYTIAMTZIDN-NRFANRHFSA-N	-1	0	498.413	5.405	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2F)cc1	ZINC000009088838	523568138	/nfs/dbraw/zinc/56/81/38/523568138.db2.gz	BFMNHOKUSSEDQN-OAQYLSRUSA-N	-1	0	471.406	5.636	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000009380710	523568526	/nfs/dbraw/zinc/56/85/26/523568526.db2.gz	MDAUSRNBPHGCTC-NRFANRHFSA-N	-1	0	487.861	6.150	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2F)cc1	ZINC000009271630	523569291	/nfs/dbraw/zinc/56/92/91/523569291.db2.gz	ZIHBDKKWLPBFLB-OAQYLSRUSA-N	-1	0	478.476	5.366	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2F)cc1	ZINC000009088837	523570025	/nfs/dbraw/zinc/57/00/25/523570025.db2.gz	BFMNHOKUSSEDQN-NRFANRHFSA-N	-1	0	471.406	5.636	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2F)cc1	ZINC000009041172	523571349	/nfs/dbraw/zinc/57/13/49/523571349.db2.gz	MOVLINIPPZEWEG-QFIPXVFZSA-N	-1	0	490.512	5.236	50	30		JKEARM
COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)S/C1=N\c1ccccc1	ZINC000002141747	523786157	/nfs/dbraw/zinc/78/61/57/523786157.db2.gz	UCPNLUMDFFZLIH-GZAOZUBMSA-N	-1	0	462.527	5.204	50	30		JKEARM
CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)S2)cc1	ZINC000016161390	523874922	/nfs/dbraw/zinc/87/49/22/523874922.db2.gz	DZBJGLZXYLLWGN-NDENLUEZSA-N	-1	0	452.919	5.752	50	30		JKEARM
Cc1ccc2oc(-c3ccc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)cc3[O-])nc2c1	ZINC000003099016	524086277	/nfs/dbraw/zinc/08/62/77/524086277.db2.gz	MNQQKPZLZFAROX-MZJWZYIUSA-N	-1	0	473.326	7.282	50	30		JKEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1	ZINC000009302145	524112859	/nfs/dbraw/zinc/11/28/59/524112859.db2.gz	JFNHOLZYXNLMPB-HXUWFJFHSA-N	-1	0	484.961	5.213	50	30		JKEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009271216	524170850	/nfs/dbraw/zinc/17/08/50/524170850.db2.gz	PGWNTSGAHWOYJN-NRFANRHFSA-N	-1	0	494.931	5.880	50	30		JKEARM
COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC	ZINC000009123757	524173191	/nfs/dbraw/zinc/17/31/91/524173191.db2.gz	TYWFQNFIDBBXTP-IBGZPJMESA-N	-1	0	496.541	5.297	50	30		JKEARM
COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nnc(C)s4)[C@@H]3c3ccc(Cl)cc3)oc21	ZINC000016742290	524256614	/nfs/dbraw/zinc/25/66/14/524256614.db2.gz	RHWZKJNLANKKNK-GOSISDBHSA-N	-1	0	481.917	5.038	50	30		JKEARM
COc1ccccc1/N=C1/S/C(=C\c2cn(CC(=O)[O-])c3ccccc23)C(=O)N1C1CCCCC1	ZINC000002175892	524329197	/nfs/dbraw/zinc/32/91/97/524329197.db2.gz	OMGRYKLZKSHUPJ-ZKEFIBFISA-N	-1	0	489.597	5.671	50	30		JKEARM
COc1ccccc1C(=O)NC([N-]c1nc2c(cccc2F)s1)(C(F)(F)F)C(F)(F)F	ZINC000009348099	524348501	/nfs/dbraw/zinc/34/85/01/524348501.db2.gz	AFRWYCJLPJKGCA-UHFFFAOYSA-N	-1	0	467.366	5.107	50	30		JKEARM
COc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000009731190	524380422	/nfs/dbraw/zinc/38/04/22/524380422.db2.gz	FYMMOTGVLAQWQZ-NFFVHWSESA-N	-1	0	453.527	5.038	50	30		JKEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000009110107	524384618	/nfs/dbraw/zinc/38/46/18/524384618.db2.gz	YSAQKSSOLNNGJN-OAQYLSRUSA-N	-1	0	498.760	5.894	50	30		JKEARM
Cc1ccc(COc2ccc(C3C4=C(CCCC4=O)N(CCC(=O)[O-])C4=C3C(=O)CCC4)cc2)cc1	ZINC000000661594	524628288	/nfs/dbraw/zinc/62/82/88/524628288.db2.gz	VNJMYNLTKUZQCV-UHFFFAOYSA-N	-1	0	485.580	5.462	50	30		JKEARM
COc1ccccc1[C@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000009046767	524805368	/nfs/dbraw/zinc/80/53/68/524805368.db2.gz	CNXAQKRSJVRODJ-IBGZPJMESA-N	-1	0	466.515	5.288	50	30		JKEARM
COc1ccc(OC)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009339983	524890987	/nfs/dbraw/zinc/89/09/87/524890987.db2.gz	OPLJEWAVOYZCKB-HXUWFJFHSA-N	-1	0	496.541	5.297	50	30		JKEARM
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1Cl	ZINC000009240178	524917861	/nfs/dbraw/zinc/91/78/61/524917861.db2.gz	GIPOYPZGTITMNC-OAQYLSRUSA-N	-1	0	482.761	6.194	50	30		JKEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(Br)c3)ccc2O1	ZINC000009374791	524979356	/nfs/dbraw/zinc/97/93/56/524979356.db2.gz	GLSDZWJNAITYHF-BUXKBTBVSA-N	-1	0	497.370	5.012	50	30		JKEARM
Cc1cccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3)nc21	ZINC000015135070	524995029	/nfs/dbraw/zinc/99/50/29/524995029.db2.gz	JNAXWMJKVLZPIT-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009271584	525220689	/nfs/dbraw/zinc/22/06/89/525220689.db2.gz	IIDXJXPKGXFXLU-OAQYLSRUSA-N	-1	0	478.476	5.366	50	30		JKEARM
Cc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(C)n1	ZINC000015837102	525286822	/nfs/dbraw/zinc/28/68/22/525286822.db2.gz	OCZRFZYGMDWNMR-KTKRTIGZSA-N	-1	0	477.373	5.010	50	30		JKEARM
Cc1cc(O)c(C(C)C)cc1/C(c1ccccc1S(=O)(=O)[O-])=C1\C=C(C(C)C)C(=O)C=C1C	ZINC000004256524	525309871	/nfs/dbraw/zinc/30/98/71/525309871.db2.gz	KCQJYHASKWHRMM-SLEBQGDGSA-N	-1	0	466.599	5.984	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(Br)cn2)cc1	ZINC000009009675	525387794	/nfs/dbraw/zinc/38/77/94/525387794.db2.gz	WEYLYJRUJDUHIR-FQEVSTJZSA-N	-1	0	499.748	5.289	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1	ZINC000009008241	525390215	/nfs/dbraw/zinc/39/02/15/525390215.db2.gz	DXHXKGFQTWEATR-QFIPXVFZSA-N	-1	0	490.512	5.236	50	30		JKEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1	ZINC000009446523	525517057	/nfs/dbraw/zinc/51/70/57/525517057.db2.gz	ZMLKSZNEYDYFGK-WYRIXSBYSA-N	-1	0	487.364	5.556	50	30		JKEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(Br)c3)ccc2O1	ZINC000009331789	525517992	/nfs/dbraw/zinc/51/79/92/525517992.db2.gz	GLSDZWJNAITYHF-BLVKFPJESA-N	-1	0	497.370	5.012	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009041651	525668365	/nfs/dbraw/zinc/66/83/65/525668365.db2.gz	AIYFGPWBSCABBY-IBGZPJMESA-N	-1	0	482.970	5.803	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3OC)sc2c1	ZINC000009273884	525668418	/nfs/dbraw/zinc/66/84/18/525668418.db2.gz	CFTGFPXNDGWFQM-QFIPXVFZSA-N	-1	0	490.512	5.236	50	30		JKEARM
Cc1cc2nc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4[O-])c3)oc2cc1C	ZINC000003089555	525668830	/nfs/dbraw/zinc/66/88/30/525668830.db2.gz	NVOMBYAOAKKOIO-OPEKNORGSA-N	-1	0	455.739	6.984	50	30		JKEARM
Cc1cc2nc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3)oc2c(C)c1	ZINC000002051911	525668916	/nfs/dbraw/zinc/66/89/16/525668916.db2.gz	FAKQLNVYCHJAPZ-BHGWPJFGSA-N	-1	0	466.291	6.239	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@@H]3c3ccc(C)o3)sc2c1	ZINC000009557334	525669223	/nfs/dbraw/zinc/66/92/23/525669223.db2.gz	SWIBAYPPNIVDBA-QFIPXVFZSA-N	-1	0	486.505	5.735	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(OC)c3)sc2c1	ZINC000009186460	525669313	/nfs/dbraw/zinc/66/93/13/525669313.db2.gz	FEQQZVDPDKHNKP-FQEVSTJZSA-N	-1	0	478.551	5.158	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000009271331	525669586	/nfs/dbraw/zinc/66/95/86/525669586.db2.gz	JVGYVGFDYVCVBG-OAQYLSRUSA-N	-1	0	494.931	5.880	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(OC)c3)sc2c1	ZINC000009186459	525669706	/nfs/dbraw/zinc/66/97/06/525669706.db2.gz	FEQQZVDPDKHNKP-HXUWFJFHSA-N	-1	0	478.551	5.158	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000009374759	525669795	/nfs/dbraw/zinc/66/97/95/525669795.db2.gz	GODJZSOHJWVADC-IBGZPJMESA-N	-1	0	466.902	5.334	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009041647	525671232	/nfs/dbraw/zinc/67/12/32/525671232.db2.gz	AIYFGPWBSCABBY-LJQANCHMSA-N	-1	0	482.970	5.803	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)c(Cl)c3)nc2c(C)c1	ZINC000009339992	525699872	/nfs/dbraw/zinc/69/98/72/525699872.db2.gz	KCZVQGXUYHSSAH-FQEVSTJZSA-N	-1	0	499.375	6.596	50	30		JKEARM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)c1	ZINC000009185726	525784210	/nfs/dbraw/zinc/78/42/10/525784210.db2.gz	AATLUWVDOJGLFP-IBGZPJMESA-N	-1	0	459.285	5.081	50	30		JKEARM
Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2CCc2ccccc2)cc1	ZINC000013546932	525972629	/nfs/dbraw/zinc/97/26/29/525972629.db2.gz	XBQIUYGPPYLNIS-NKXCCORXSA-N	-1	0	472.566	5.305	50	30		JKEARM
Cc1ccc(/N=C2\S/C(=C\c3cc(Cl)cc(Cl)c3[O-])C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000002084531	525973589	/nfs/dbraw/zinc/97/35/89/525973589.db2.gz	GGXJTSSVDDDWAX-NOMMCYAHSA-N	-1	0	497.447	7.741	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2F)o1	ZINC000009271416	526028685	/nfs/dbraw/zinc/02/86/85/526028685.db2.gz	XEGCEMKAJBUOKP-OAQYLSRUSA-N	-1	0	462.502	5.737	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1	ZINC000009042138	526029194	/nfs/dbraw/zinc/02/91/94/526029194.db2.gz	AHZPARFCHBFBPD-OAQYLSRUSA-N	-1	0	489.509	5.506	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)o1	ZINC000009375327	526029740	/nfs/dbraw/zinc/02/97/40/526029740.db2.gz	HRVXJVDXOGDKRT-QFIPXVFZSA-N	-1	0	476.529	6.243	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2F)cc1	ZINC000009123106	526032028	/nfs/dbraw/zinc/03/20/28/526032028.db2.gz	AMUOUTVHUHFNIP-OAQYLSRUSA-N	-1	0	462.477	5.666	50	30		JKEARM
Cc1cc(Br)ccc1N1C(=O)C(=Cc2ccc(-c3ccc(C#N)cc3)o2)C(=O)[N-]C1=S	ZINC000033333150	526166192	/nfs/dbraw/zinc/16/61/92/526166192.db2.gz	IAZXZQXKJYYXTK-WQRHYEAKSA-N	-1	0	492.354	5.561	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009008707	526252245	/nfs/dbraw/zinc/25/22/45/526252245.db2.gz	MELIEIBAUVNDEI-OAQYLSRUSA-N	-1	0	478.932	6.180	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000009065191	526252340	/nfs/dbraw/zinc/25/23/40/526252340.db2.gz	MTEOMAFZKBLBAI-OAQYLSRUSA-N	-1	0	489.484	5.435	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000009044868	526252396	/nfs/dbraw/zinc/25/23/96/526252396.db2.gz	UDNXHCVVPSGPAK-LJQANCHMSA-N	-1	0	450.516	5.588	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1	ZINC000009329543	526269531	/nfs/dbraw/zinc/26/95/31/526269531.db2.gz	CASFSKVSVAMTRV-FQEVSTJZSA-N	-1	0	479.286	5.140	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009379902	526269813	/nfs/dbraw/zinc/26/98/13/526269813.db2.gz	YWUCTLZPNLMDBG-FQEVSTJZSA-N	-1	0	452.825	5.170	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(F)cc1	ZINC000008837786	526269869	/nfs/dbraw/zinc/26/98/69/526269869.db2.gz	DLMQAMCWUDKUPW-FQEVSTJZSA-N	-1	0	493.447	5.266	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1	ZINC000009271929	526269892	/nfs/dbraw/zinc/26/98/92/526269892.db2.gz	LFHFCUKHIOHHOF-FQEVSTJZSA-N	-1	0	459.370	5.767	50	30		JKEARM
O=C1C(=O)N(c2nc3ccccc3s2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000004641150	526269960	/nfs/dbraw/zinc/26/99/60/526269960.db2.gz	WECXOIVQSFZTMM-HXUWFJFHSA-N	-1	0	464.905	5.872	50	30		JKEARM
O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009088920	526269992	/nfs/dbraw/zinc/26/99/92/526269992.db2.gz	OPTMZWRRLORTGN-IBGZPJMESA-N	-1	0	469.722	5.280	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000009362786	526270196	/nfs/dbraw/zinc/27/01/96/526270196.db2.gz	KXLMRPZLHOLVQL-HXUWFJFHSA-N	-1	0	457.835	6.142	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009379901	526270231	/nfs/dbraw/zinc/27/02/31/526270231.db2.gz	YWUCTLZPNLMDBG-HXUWFJFHSA-N	-1	0	452.825	5.170	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000009471262	526270373	/nfs/dbraw/zinc/27/03/73/526270373.db2.gz	ALSFHNLOZSPUJD-FQEVSTJZSA-N	-1	0	468.387	5.397	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1	ZINC000009045874	526270437	/nfs/dbraw/zinc/27/04/37/526270437.db2.gz	RFKBMZBHDYUKBO-FQEVSTJZSA-N	-1	0	466.440	5.497	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1	ZINC000009339470	526270840	/nfs/dbraw/zinc/27/08/40/526270840.db2.gz	VVWRZZQTWSWJGF-HXUWFJFHSA-N	-1	0	468.387	5.397	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000009272812	526270874	/nfs/dbraw/zinc/27/08/74/526270874.db2.gz	DNKIMDQENDNFNY-HXUWFJFHSA-N	-1	0	486.377	5.536	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000009362787	526271010	/nfs/dbraw/zinc/27/10/10/526271010.db2.gz	KXLMRPZLHOLVQL-FQEVSTJZSA-N	-1	0	457.835	6.142	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(F)cc1	ZINC000009041024	526271094	/nfs/dbraw/zinc/27/10/94/526271094.db2.gz	XCPDRMGRWXMBAO-FQEVSTJZSA-N	-1	0	482.895	6.011	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2Cl)C1=C([O-])c1ccc(Cl)cc1	ZINC000009763884	526271828	/nfs/dbraw/zinc/27/18/28/526271828.db2.gz	LEDWWOKLVRIRSV-INIZCTEOSA-N	-1	0	465.745	5.886	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2cccnc2)C1=C([O-])c1ccccc1	ZINC000009411512	526271923	/nfs/dbraw/zinc/27/19/23/526271923.db2.gz	QMSRBNRETUAXDH-FQEVSTJZSA-N	-1	0	486.578	5.008	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1	ZINC000009012714	526322465	/nfs/dbraw/zinc/32/24/65/526322465.db2.gz	KYDGKWDOXPIXMW-FBCYGCLPSA-N	-1	0	488.592	5.000	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(Br)cc3)nc2c1	ZINC000003102987	526324575	/nfs/dbraw/zinc/32/45/75/526324575.db2.gz	UVZWJOPDCCUYSZ-YSURURNPSA-N	-1	0	462.130	7.020	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000009186763	526353442	/nfs/dbraw/zinc/35/34/42/526353442.db2.gz	MWXGNCPSPFQKTG-QFIPXVFZSA-N	-1	0	487.512	5.561	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000009273775	526353479	/nfs/dbraw/zinc/35/34/79/526353479.db2.gz	MWXGNCPSPFQKTG-JOCHJYFZSA-N	-1	0	487.512	5.561	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(Cl)cc2)s1	ZINC000016741838	526355276	/nfs/dbraw/zinc/35/52/76/526355276.db2.gz	AAIDPKIQJKAWFE-GOSISDBHSA-N	-1	0	451.891	5.029	50	30		JKEARM
O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)S/C2=N\c2ccccc2)cc1	ZINC000009311637	526365203	/nfs/dbraw/zinc/36/52/03/526365203.db2.gz	CTYOOOIXGSZLPO-SVKHOINDSA-N	-1	0	493.928	5.751	50	30		JKEARM
O=C([O-])c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(Cl)cc3)S2)cc1	ZINC000012376488	526376048	/nfs/dbraw/zinc/37/60/48/526376048.db2.gz	TWQUPFJDEWSWDO-SFYCHCKNSA-N	-1	0	493.972	5.199	50	30		JKEARM
Fc1cccc(COc2ccc(C=Nn3c(=S)[n-]nc3-c3ccccc3)cc2Br)c1	ZINC000009296053	526388716	/nfs/dbraw/zinc/38/87/16/526388716.db2.gz	FYXHYTNWNCXZAQ-DHRITJCHSA-N	-1	0	483.366	5.970	50	30		JKEARM
O=C([O-])c1cccc(Cn2cc(CN=Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)c1	ZINC000009265322	526389946	/nfs/dbraw/zinc/38/99/46/526389946.db2.gz	WYJUHNODHWTFLW-KVSWJAHQSA-N	-1	0	482.418	5.761	50	30		JKEARM
O=C([O-])c1ccccc1-c1ccc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCCC3)n2)o1	ZINC000009311753	526395771	/nfs/dbraw/zinc/39/57/71/526395771.db2.gz	JUOXPPBBZBBDPF-WPWMEQJKSA-N	-1	0	483.532	5.010	50	30		JKEARM
Cc1csc(C(C#N)=C([O-])COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1	ZINC000009766132	526426812	/nfs/dbraw/zinc/42/68/12/526426812.db2.gz	NOQVRSOAXWYJEO-QGZVFWFLSA-N	-1	0	456.608	5.104	50	30		JKEARM
N#CC(C#N)[C@@H](c1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1)c1ccccc1	ZINC000012377012	526429084	/nfs/dbraw/zinc/42/90/84/526429084.db2.gz	GKTZEURUUFGISS-DQEYMECFSA-N	-1	0	473.561	5.624	50	30		JKEARM
N#C[C@@H](c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccccc2Br)cc1Cl	ZINC000016095862	526498238	/nfs/dbraw/zinc/49/82/38/526498238.db2.gz	WNXMIOUJCYQJGT-KRWDZBQOSA-N	-1	0	461.768	5.559	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCCC2	ZINC000002360937	526529359	/nfs/dbraw/zinc/52/93/59/526529359.db2.gz	XQODRNHHHCDMJQ-UHFFFAOYSA-N	-1	0	489.485	5.870	50	30		JKEARM
N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C1=O	ZINC000033293599	526735113	/nfs/dbraw/zinc/73/51/13/526735113.db2.gz	VMDBQACZVCZSAE-JMIUGGIZSA-N	-1	0	464.886	5.406	50	30		JKEARM
N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O	ZINC000002143787	526735832	/nfs/dbraw/zinc/73/58/32/526735832.db2.gz	WJBLIZMJWDHMFX-JMIUGGIZSA-N	-1	0	464.886	5.406	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccccc2)C1=C([O-])c1ccco1	ZINC000009210313	526824612	/nfs/dbraw/zinc/82/46/12/526824612.db2.gz	NZCAUOPDWPEZNW-IBGZPJMESA-N	-1	0	475.551	5.206	50	30		JKEARM
O=c1c(N=Nc2cc(Cl)ccc2Cl)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000012376585	526948586	/nfs/dbraw/zinc/94/85/86/526948586.db2.gz	WQGJYCJTJKSJKE-QQTULTPQSA-N	-1	0	454.273	5.121	50	30		JKEARM
O=C1N/C(=N\c2cccc(Br)c2)S/C1=C\c1cc(Cl)cc(Br)c1[O-]	ZINC000009311679	527043066	/nfs/dbraw/zinc/04/30/66/527043066.db2.gz	VSLLSFJOKNGKRM-ACAGNQJTSA-N	-1	0	488.588	5.462	50	30		JKEARM
O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1)c1ccc(F)cc1	ZINC000008434812	527323632	/nfs/dbraw/zinc/32/36/32/527323632.db2.gz	DAZBIVBZRDXYJH-FOKLQQMPSA-N	-1	0	458.243	5.205	50	30		JKEARM
O=[N+]([O-])c1cc(Cl)cc(/N=C/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1[O-]	ZINC000022001457	527332765	/nfs/dbraw/zinc/33/27/65/527332765.db2.gz	UHVYUJUFMVJCQW-PGGKNCGUSA-N	-1	0	462.676	6.819	50	30		JKEARM
O=c1oc2ccccc2cc1-c1cccc(/N=C/c2cc(Br)cc(Cl)c2[O-])c1	ZINC000003211743	527499418	/nfs/dbraw/zinc/49/94/18/527499418.db2.gz	LJAFUWSYYMBVRX-BRJLIKDPSA-N	-1	0	454.707	6.332	50	30		JKEARM
Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(=O)[O-])cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	ZINC000012349704	527554217	/nfs/dbraw/zinc/55/42/17/527554217.db2.gz	KIQGFIAUJJJJEL-CLOONOSVSA-N	-1	0	481.577	5.899	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1cccs1	ZINC000009057771	527571719	/nfs/dbraw/zinc/57/17/19/527571719.db2.gz	IOMUMDUWNGQKCT-CRYYWNKWSA-N	-1	0	490.556	5.653	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C2[C@H]1c1cccs1	ZINC000009057568	527572093	/nfs/dbraw/zinc/57/20/93/527572093.db2.gz	IOMUMDUWNGQKCT-CBZJRKILSA-N	-1	0	490.556	5.653	50	30		JKEARM
O=C([O-])C[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1	ZINC000002601009	527624959	/nfs/dbraw/zinc/62/49/59/527624959.db2.gz	VMGNIBOYGUIGBR-GBXCKJPGSA-N	-1	0	475.928	5.177	50	30		JKEARM
CCCCCCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c([O-])c2ccccc21	ZINC000102495229	534985788	/nfs/dbraw/zinc/98/57/88/534985788.db2.gz	NGAUXTWPZVLWQX-UHFFFAOYSA-N	-1	0	471.395	6.082	50	30		JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102878682	535283990	/nfs/dbraw/zinc/28/39/90/535283990.db2.gz	MQSXABFXMAKNNC-MRJHHRETSA-N	-1	0	478.501	5.444	50	30		JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102702064	535284589	/nfs/dbraw/zinc/28/45/89/535284589.db2.gz	CACQRJWFTJPLRV-MRJHHRETSA-N	-1	0	452.894	5.052	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000102519130	535442256	/nfs/dbraw/zinc/44/22/56/535442256.db2.gz	CUFHYTPQZACZDA-HOGKFDNTSA-N	-1	0	492.503	5.600	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000102878241	535442702	/nfs/dbraw/zinc/44/27/02/535442702.db2.gz	DLVDOIJMYZELCM-NHFXJNLRSA-N	-1	0	464.474	5.053	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102735511	535828019	/nfs/dbraw/zinc/82/80/19/535828019.db2.gz	LDLXJWGSSYBZGH-JBCNATCCSA-N	-1	0	462.502	5.526	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102731500	535829052	/nfs/dbraw/zinc/82/90/52/535829052.db2.gz	VKLDMVOUGIVYDF-MRJHHRETSA-N	-1	0	478.957	6.040	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000102554457	535829307	/nfs/dbraw/zinc/82/93/07/535829307.db2.gz	YMLUMKVZAOIIML-HOGKFDNTSA-N	-1	0	476.504	5.763	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C)o3)sc2c1	ZINC000102726284	535829624	/nfs/dbraw/zinc/82/96/24/535829624.db2.gz	PWTRRAPXLSPQQS-MRJHHRETSA-N	-1	0	462.502	5.526	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102554464	535829879	/nfs/dbraw/zinc/82/98/79/535829879.db2.gz	YMLUMKVZAOIIML-MOBKVPTQSA-N	-1	0	476.504	5.763	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000102557823	535830023	/nfs/dbraw/zinc/83/00/23/535830023.db2.gz	JCABWDSJPKZLJT-HOGKFDNTSA-N	-1	0	492.959	6.278	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(OC)c3)sc2c1	ZINC000102720156	535830311	/nfs/dbraw/zinc/83/03/11/535830311.db2.gz	QWMUHJUXWCWBDL-JBCNATCCSA-N	-1	0	460.511	5.087	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3cccs3)sc2c1	ZINC000102734333	535830360	/nfs/dbraw/zinc/83/03/60/535830360.db2.gz	FLCXFRRIPJSEBL-LFVOPCPISA-N	-1	0	450.541	5.448	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3OC)sc2c1	ZINC000102705301	535830913	/nfs/dbraw/zinc/83/09/13/535830913.db2.gz	JTVZVJGJTXLVRS-JBCNATCCSA-N	-1	0	460.511	5.087	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000102724294	535832132	/nfs/dbraw/zinc/83/21/32/535832132.db2.gz	MVWBWXMVXFNXMD-NHFXJNLRSA-N	-1	0	491.550	5.455	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000102706534	535832499	/nfs/dbraw/zinc/83/24/99/535832499.db2.gz	WSLFEMFAFGIFHG-YDJIHCHBSA-N	-1	0	480.998	6.200	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cccc(F)c2)cc1	ZINC000102502999	536569215	/nfs/dbraw/zinc/56/92/15/536569215.db2.gz	BIRDXHOBDPDITQ-HOGKFDNTSA-N	-1	0	490.512	5.079	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(F)c2)cc1	ZINC000102798530	536570212	/nfs/dbraw/zinc/57/02/12/536570212.db2.gz	KTVYRJJXQGRJQE-JBCNATCCSA-N	-1	0	478.476	5.209	50	30		JKEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000102600135	536659571	/nfs/dbraw/zinc/65/95/71/536659571.db2.gz	SHSAUIYMECMOII-JBCNATCCSA-N	-1	0	498.760	5.737	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1	ZINC000102734055	536854358	/nfs/dbraw/zinc/85/43/58/536854358.db2.gz	QMXBYOCXGFAURR-IUKMQXEJSA-N	-1	0	479.617	5.395	50	30		JKEARM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)c1	ZINC000102803535	537073938	/nfs/dbraw/zinc/07/39/38/537073938.db2.gz	NZMUYFQPZHQUEY-YDJIHCHBSA-N	-1	0	455.297	5.023	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccc(Cl)c2)nc1C	ZINC000000631299	553717999	/nfs/dbraw/zinc/71/79/99/553717999.db2.gz	FSOGHOVFSTYBNP-IBGZPJMESA-N	-1	0	496.972	5.373	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)nc1C	ZINC000000631286	553718020	/nfs/dbraw/zinc/71/80/20/553718020.db2.gz	MNNBUCOIANOKPU-IBGZPJMESA-N	-1	0	496.972	5.373	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	ZINC000000635102	553720765	/nfs/dbraw/zinc/72/07/65/553720765.db2.gz	WAHYXJBMYIJMJZ-HSZRJFAPSA-N	-1	0	499.548	5.430	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000000635647	553721027	/nfs/dbraw/zinc/72/10/27/553721027.db2.gz	KAUYNMWUTIPRCL-FQEVSTJZSA-N	-1	0	459.483	5.015	50	30		JKEARM
CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cnc4ccccc4n3)cc2)cc1	ZINC000000669324	553744307	/nfs/dbraw/zinc/74/43/07/553744307.db2.gz	YLAVUUNGVSZQNA-UHFFFAOYSA-N	-1	0	460.559	5.364	50	30		JKEARM
CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)cc1	ZINC000000674113	553747436	/nfs/dbraw/zinc/74/74/36/553747436.db2.gz	NTEYRRIXJBGVKD-ZMOGYAJESA-N	-1	0	465.358	5.649	50	30		JKEARM
CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccc(Cl)c2)nc1C	ZINC000000702947	553761701	/nfs/dbraw/zinc/76/17/01/553761701.db2.gz	VNIFXQBYMUZGOS-FQEVSTJZSA-N	-1	0	492.940	5.837	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccc(Br)c2)s1	ZINC000000703147	553762434	/nfs/dbraw/zinc/76/24/34/553762434.db2.gz	HHUFTNZOMWIARE-GOSISDBHSA-N	-1	0	496.342	5.138	50	30		JKEARM
CCOC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2[O-])sc2c1CCC2	ZINC000000722034	553772945	/nfs/dbraw/zinc/77/29/45/553772945.db2.gz	MLDSJNZSKUWFJK-DNTJNYDQSA-N	-1	0	473.186	5.395	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(-c2cn3ccsc3n2)cc1	ZINC000000936124	553873601	/nfs/dbraw/zinc/87/36/01/553873601.db2.gz	GQDANPWNUUADMJ-ZVBGSRNCSA-N	-1	0	477.181	6.044	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@@H]2c2ccc(Br)cc2)s1	ZINC000000952131	553881816	/nfs/dbraw/zinc/88/18/16/553881816.db2.gz	XWQVTQNCNHSGAN-SFHVURJKSA-N	-1	0	484.375	5.009	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)[C@H]2c2ccccc2F)o1	ZINC000001136832	553915162	/nfs/dbraw/zinc/91/51/62/553915162.db2.gz	JDBOMAZVKJLDCN-IBGZPJMESA-N	-1	0	468.893	5.773	50	30		JKEARM
CCOC(=O)C(=C([O-])c1ccc(Cl)cc1)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O	ZINC000001206154	553932722	/nfs/dbraw/zinc/93/27/22/553932722.db2.gz	ZUOUYQZUKYDTSZ-QHCPKHFHSA-N	-1	0	458.897	5.235	50	30		JKEARM
Cc1c(/N=C/c2cc(Br)cc(Br)c2[O-])cccc1-c1nc2ncccc2o1	ZINC000001300856	553941191	/nfs/dbraw/zinc/94/11/91/553941191.db2.gz	SAMCOTSPFPHUSJ-YSURURNPSA-N	-1	0	487.151	6.179	50	30		JKEARM
Cc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H]3c3ccc(C)cc3)C2)cc1	ZINC000001409025	553966364	/nfs/dbraw/zinc/96/63/64/553966364.db2.gz	PXELCBLMZRZSRH-IPBJYNAHSA-N	-1	0	494.591	6.069	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)s1	ZINC000001464668	553976216	/nfs/dbraw/zinc/97/62/16/553976216.db2.gz	VZZIUWPVTBGONS-MRXNPFEDSA-N	-1	0	480.760	5.590	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000001551442	553977984	/nfs/dbraw/zinc/97/79/84/553977984.db2.gz	JCZKXRGAZAPQOY-KXEZBXAJSA-N	-1	0	476.229	6.057	50	30		JKEARM
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1[O-]	ZINC000001836506	553993585	/nfs/dbraw/zinc/99/35/85/553993585.db2.gz	SYFLCJPRUYIWOS-UVHMKAGCSA-N	-1	0	473.872	6.674	50	30		JKEARM
COc1c(Br)cc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1	ZINC000001880109	554000063	/nfs/dbraw/zinc/00/00/63/554000063.db2.gz	MBZWDDRBXCMJBL-DJKKODMXSA-N	-1	0	468.174	5.023	50	30		JKEARM
O=c1oc2ccccc2cc1-c1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1	ZINC000001884393	554000360	/nfs/dbraw/zinc/00/03/60/554000360.db2.gz	VKKMJBOTRYXADR-BRJLIKDPSA-N	-1	0	499.158	6.441	50	30		JKEARM
COc1cccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3o2)c1	ZINC000001882732	554000435	/nfs/dbraw/zinc/00/04/35/554000435.db2.gz	BZKUZXMQWBDQKZ-BHGWPJFGSA-N	-1	0	457.711	6.376	50	30		JKEARM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1[O-]	ZINC000001885636	554000697	/nfs/dbraw/zinc/00/06/97/554000697.db2.gz	NALGWGWJWXRGIY-BRJLIKDPSA-N	-1	0	451.866	6.220	50	30		JKEARM
CCCCc1n[n-]c(=S)n1N=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1	ZINC000001918432	554004531	/nfs/dbraw/zinc/00/45/31/554004531.db2.gz	KGQICCXKAMOAGE-WYMPLXKRSA-N	-1	0	479.389	5.700	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2sc(-c3cccc(Br)c3)nc2c1	ZINC000001955278	554007686	/nfs/dbraw/zinc/00/76/86/554007686.db2.gz	MDYKQMMJSZGUHY-YSURURNPSA-N	-1	0	478.198	7.489	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)c2cccs2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2	ZINC000002050113	554010399	/nfs/dbraw/zinc/01/03/99/554010399.db2.gz	XEGLTKUPVKLBRK-UHFFFAOYSA-N	-1	0	453.433	5.223	50	30		JKEARM
Cc1cccc2oc(-c3ccc(C)c(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])c3)nc21	ZINC000002053232	554011950	/nfs/dbraw/zinc/01/19/50/554011950.db2.gz	QRZYGZQSEYMBOX-BHGWPJFGSA-N	-1	0	466.291	6.239	50	30		JKEARM
O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1)c1cccc(Cl)c1	ZINC000002062609	554018430	/nfs/dbraw/zinc/01/84/30/554018430.db2.gz	XNMLGKVDXVMGAU-STBIYBPSSA-N	-1	0	485.927	6.548	50	30		JKEARM
COCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)S/C1=N\c1ccccc1	ZINC000002141746	554064157	/nfs/dbraw/zinc/06/41/57/554064157.db2.gz	UCPNLUMDFFZLIH-JUMVDPBBSA-N	-1	0	462.527	5.204	50	30		JKEARM
Cc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(I)c4[O-])ccc3o2)cc1	ZINC000002186521	554083306	/nfs/dbraw/zinc/08/33/06/554083306.db2.gz	WZMTWFIJAXJKSP-BHGWPJFGSA-N	-1	0	488.712	6.517	50	30		JKEARM
O=[N+]([O-])c1ccc([O-])c(C=Nc2cc(-c3ccc(Br)cc3)nn2-c2ccccc2)c1	ZINC000002186871	554083523	/nfs/dbraw/zinc/08/35/23/554083523.db2.gz	MUXGAXYSBOVHIX-UHFFFAOYSA-N	-1	0	463.291	5.666	50	30		JKEARM
CCCCCCCc1c(C)[n-]n(-c2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1=O	ZINC000002258889	554120705	/nfs/dbraw/zinc/12/07/05/554120705.db2.gz	HEUOCRYYMUJDDP-UHFFFAOYSA-N	-1	0	454.578	5.328	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2	ZINC000002286492	554133133	/nfs/dbraw/zinc/13/31/33/554133133.db2.gz	CHILUWNYVQCYJT-UHFFFAOYSA-N	-1	0	495.876	6.205	50	30		JKEARM
Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	ZINC000002298809	554138738	/nfs/dbraw/zinc/13/87/38/554138738.db2.gz	FXNPKXOOUFGMNR-LPYMAVHISA-N	-1	0	498.608	6.030	50	30		JKEARM
CCn1c2ccccc2c2cc(C=Nn3c(=S)[n-]nc3-c3ccc(C(C)(C)C)cc3)ccc21	ZINC000002330973	554151421	/nfs/dbraw/zinc/15/14/21/554151421.db2.gz	GSGOOOFYNCQUBK-OGLMXYFKSA-N	-1	0	453.615	6.915	50	30		JKEARM
S=c1[n-]nc(-c2ccccc2Br)n1N=Cc1c2ccccc2cc2ccccc21	ZINC000002343016	554156958	/nfs/dbraw/zinc/15/69/58/554156958.db2.gz	VMCKHYVFDOQFPV-AFUMVMLFSA-N	-1	0	459.372	6.559	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)CCc2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2	ZINC000002359517	554165377	/nfs/dbraw/zinc/16/53/77/554165377.db2.gz	SAYGFWFCQAVKBQ-UHFFFAOYSA-N	-1	0	475.458	5.480	50	30		JKEARM
Cc1ccc(N2C(=O)[C@]([N-]c3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C	ZINC000002360969	554165924	/nfs/dbraw/zinc/16/59/24/554165924.db2.gz	NBBLODLNJVQQKK-VWLOTQADSA-N	-1	0	499.558	6.316	50	30		JKEARM
CCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2nc3ccc(C)cc3s2)c1=O	ZINC000002597777	554239791	/nfs/dbraw/zinc/23/97/91/554239791.db2.gz	WBSLIDKRWVYAMQ-UHFFFAOYSA-N	-1	0	463.603	6.238	50	30		JKEARM
FC(F)c1n[n-]c(=S)n1N=Cc1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1	ZINC000002790140	554346046	/nfs/dbraw/zinc/34/60/46/554346046.db2.gz	BPZPSTOJADPKAP-IGCPIRJNSA-N	-1	0	453.685	5.519	50	30		JKEARM
COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccccc1Cc1ccccc1	ZINC000002791506	554347093	/nfs/dbraw/zinc/34/70/93/554347093.db2.gz	HKQTXCYGCWALRR-RWPZCVJISA-N	-1	0	480.540	5.565	50	30		JKEARM
O=C([N-]c1c(F)c(F)c(F)c(F)c1F)c1cnn2c1nc(-c1ccccc1)cc2C(F)F	ZINC000002792603	554347985	/nfs/dbraw/zinc/34/79/85/554347985.db2.gz	KKTVNPLURQIUPT-UHFFFAOYSA-N	-1	0	454.305	5.282	50	30		JKEARM
O=C1C(=O)N(c2nncs2)[C@H](c2ccc(-c3cccc(Cl)c3)o2)C1=C([O-])c1cccs1	ZINC000006143994	554510037	/nfs/dbraw/zinc/51/00/37/554510037.db2.gz	KJVZLRQOJIRJDE-QGZVFWFLSA-N	-1	0	469.931	5.296	50	30		JKEARM
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]	ZINC000006920383	554561991	/nfs/dbraw/zinc/56/19/91/554561991.db2.gz	VHOCUJPBKOZGJD-UHFFFAOYSA-N	-1	0	452.808	11.014	50	30	endogenous,in-man	JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)no1	ZINC000008744093	554647245	/nfs/dbraw/zinc/64/72/45/554647245.db2.gz	DUTBLMKYUJGDHE-NRFANRHFSA-N	-1	0	452.894	5.207	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000008816905	554699022	/nfs/dbraw/zinc/69/90/22/554699022.db2.gz	YROPFSSJLCQYHS-IBGZPJMESA-N	-1	0	466.515	5.288	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1	ZINC000008817359	554700073	/nfs/dbraw/zinc/70/00/73/554700073.db2.gz	HSBXVNFBXOKTNJ-OAQYLSRUSA-N	-1	0	460.511	5.379	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000008817380	554700128	/nfs/dbraw/zinc/70/01/28/554700128.db2.gz	QYLSSHPYXBGNBP-FQEVSTJZSA-N	-1	0	464.474	5.210	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000008817930	554701145	/nfs/dbraw/zinc/70/11/45/554701145.db2.gz	QNHCTNDWLGXWTL-FQEVSTJZSA-N	-1	0	464.905	5.872	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cccc(F)c2)cc1	ZINC000008817997	554701166	/nfs/dbraw/zinc/70/11/66/554701166.db2.gz	DLCOXICTLSAXGL-QFIPXVFZSA-N	-1	0	490.512	5.236	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008818138	554701655	/nfs/dbraw/zinc/70/16/55/554701655.db2.gz	FXEMQJPDVWFOOJ-NRFANRHFSA-N	-1	0	494.956	6.033	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1Cl	ZINC000008826821	554716817	/nfs/dbraw/zinc/71/68/17/554716817.db2.gz	JMSUPLRFOIHMTP-IBGZPJMESA-N	-1	0	472.925	5.344	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C)o3)sc2c1	ZINC000008827742	554717749	/nfs/dbraw/zinc/71/77/49/554717749.db2.gz	RTYGGHZTPQXIIP-NRFANRHFSA-N	-1	0	462.502	5.682	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000008827783	554717779	/nfs/dbraw/zinc/71/77/79/554717779.db2.gz	RSLYGUFSUVGFFP-FQEVSTJZSA-N	-1	0	469.280	5.819	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000008827743	554717859	/nfs/dbraw/zinc/71/78/59/554717859.db2.gz	MAYJQQZNAHDQAC-HXUWFJFHSA-N	-1	0	464.543	5.842	50	30		JKEARM
Cc1ccn2cc(-c3cccc(/N=C/c4cc(Br)cc(Br)c4[O-])c3)nc2c1	ZINC000008834473	554732482	/nfs/dbraw/zinc/73/24/82/554732482.db2.gz	DQYPTBQILRTVHX-BHGWPJFGSA-N	-1	0	485.179	6.291	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1c(-c2ccccc2)nc2ccccn21	ZINC000008835073	554733339	/nfs/dbraw/zinc/73/33/39/554733339.db2.gz	RDLQJAGVNHRIKO-FSJBWODESA-N	-1	0	471.152	5.983	50	30		JKEARM
Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc(O)c2)cc1Br	ZINC000008846474	554745104	/nfs/dbraw/zinc/74/51/04/554745104.db2.gz	PRZODZPINUTKNJ-OAQYLSRUSA-N	-1	0	498.760	5.899	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1	ZINC000008857932	554754591	/nfs/dbraw/zinc/75/45/91/554754591.db2.gz	VEICUIFIDYEJMS-QFIPXVFZSA-N	-1	0	493.357	5.416	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)n2)cc1	ZINC000008873872	554770461	/nfs/dbraw/zinc/77/04/61/554770461.db2.gz	NFAJWLHQVZRVDI-FCHUYYIVSA-N	-1	0	475.961	5.258	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000008894132	554783111	/nfs/dbraw/zinc/78/31/11/554783111.db2.gz	RFYBYLBNQVFSQZ-JOCHJYFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000008894210	554783181	/nfs/dbraw/zinc/78/31/81/554783181.db2.gz	LYRYFNUTNUCXJT-HXUWFJFHSA-N	-1	0	475.482	5.143	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008894839	554784282	/nfs/dbraw/zinc/78/42/82/554784282.db2.gz	BWYQDIIYUCYMBS-OAQYLSRUSA-N	-1	0	485.323	5.638	50	30		JKEARM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1	ZINC000008895820	554785390	/nfs/dbraw/zinc/78/53/90/554785390.db2.gz	KCLIBMBBYNVYEV-BUVRLJJBSA-N	-1	0	467.481	5.043	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1	ZINC000008896046	554785604	/nfs/dbraw/zinc/78/56/04/554785604.db2.gz	BUHSXWIPJPMECB-NRFANRHFSA-N	-1	0	497.345	5.317	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccccc3OC)sc2c1	ZINC000008900017	554791640	/nfs/dbraw/zinc/79/16/40/554791640.db2.gz	VWBFDRGCUFCDKF-QFIPXVFZSA-N	-1	0	490.537	5.388	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000008903082	554797041	/nfs/dbraw/zinc/79/70/41/554797041.db2.gz	FIVVAOHMFZEOIU-NRFANRHFSA-N	-1	0	478.476	5.366	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2Cl)cc1	ZINC000008903236	554797253	/nfs/dbraw/zinc/79/72/53/554797253.db2.gz	ASTYMLGTMPRRRR-FQEVSTJZSA-N	-1	0	467.930	5.361	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Br)cc1	ZINC000008904821	554799221	/nfs/dbraw/zinc/79/92/21/554799221.db2.gz	FEZSKTJAKVABSS-MRXNPFEDSA-N	-1	0	475.751	5.342	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000008905384	554799668	/nfs/dbraw/zinc/79/96/68/554799668.db2.gz	CBGVLPVUVMDZOZ-HXUWFJFHSA-N	-1	0	464.474	5.210	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000008905396	554800003	/nfs/dbraw/zinc/80/00/03/554800003.db2.gz	JZPUWXDONXIGGZ-LJQANCHMSA-N	-1	0	452.919	5.144	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccccc3)sc2c1	ZINC000008919482	554816177	/nfs/dbraw/zinc/81/61/77/554816177.db2.gz	ZJXVULKFQRSZCQ-NRFANRHFSA-N	-1	0	460.511	5.379	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000008922631	554819563	/nfs/dbraw/zinc/81/95/63/554819563.db2.gz	MTJNPRASSNVLJH-HXUWFJFHSA-N	-1	0	464.905	5.872	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000008973724	554844983	/nfs/dbraw/zinc/84/49/83/554844983.db2.gz	WOVKYWWLNVBNDR-NRFANRHFSA-N	-1	0	478.932	6.180	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000008973800	554845171	/nfs/dbraw/zinc/84/51/71/554845171.db2.gz	AGYJSHCWZJGFCC-OAQYLSRUSA-N	-1	0	478.501	5.600	50	30		JKEARM
COc1ccccc1[C@@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000008973755	554845182	/nfs/dbraw/zinc/84/51/82/554845182.db2.gz	WECBTFHORFDORD-OAQYLSRUSA-N	-1	0	494.931	5.880	50	30		JKEARM
Cc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000008984226	554848173	/nfs/dbraw/zinc/84/81/73/554848173.db2.gz	LDYMKOREURJQJX-NRFANRHFSA-N	-1	0	462.477	5.666	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000008996445	554857009	/nfs/dbraw/zinc/85/70/09/554857009.db2.gz	VTHVBDQQIGTYOL-FQEVSTJZSA-N	-1	0	480.998	6.357	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)s1	ZINC000008996386	554857026	/nfs/dbraw/zinc/85/70/26/554857026.db2.gz	CWBFHMIWJLTONJ-IBGZPJMESA-N	-1	0	469.950	5.070	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008996588	554857366	/nfs/dbraw/zinc/85/73/66/554857366.db2.gz	MJDRNZBNSYHWGG-NRFANRHFSA-N	-1	0	487.339	5.862	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Br)cc3)sc2c1	ZINC000009008186	554862544	/nfs/dbraw/zinc/86/25/44/554862544.db2.gz	BZUFZNADJZYULW-IBGZPJMESA-N	-1	0	495.354	5.743	50	30		JKEARM
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@@H](C(=O)[O-])c3ccccc3)n2)c(OC)c1	ZINC000009192528	554965554	/nfs/dbraw/zinc/96/55/54/554965554.db2.gz	DLPYNSKOACWFJF-HXUWFJFHSA-N	-1	0	474.460	5.574	50	30		JKEARM
Cc1ccc(C)c(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)[N-]C2=S)c1	ZINC000009264463	555039667	/nfs/dbraw/zinc/03/96/67/555039667.db2.gz	BKXNQHFLFHMALF-ZVHZXABRSA-N	-1	0	490.588	5.009	50	30		JKEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Br)cc3)ccc2O1	ZINC000009324669	555097335	/nfs/dbraw/zinc/09/73/35/555097335.db2.gz	YRPJLPAOBXMXFF-BLVKFPJESA-N	-1	0	497.370	5.012	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cccc(C)c4)c3=O)n2)cc1	ZINC000009367635	555129942	/nfs/dbraw/zinc/12/99/42/555129942.db2.gz	GIPADPNFDDLEBQ-RMLRFSFXSA-N	-1	0	467.554	5.346	50	30		JKEARM
C=CCn1c(SCc2csc(Nc3ccc(C)cc3)n2)nc2cc(C(=O)[O-])ccc2c1=O	ZINC000013149219	555352045	/nfs/dbraw/zinc/35/20/45/555352045.db2.gz	GFMUIRGUBVKTNL-UHFFFAOYSA-N	-1	0	464.572	5.082	50	30		JKEARM
O=C1C(=O)N(c2nc3ccccc3s2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009601048	555425047	/nfs/dbraw/zinc/42/50/47/555425047.db2.gz	NFLMQODOAPAYKN-HXUWFJFHSA-N	-1	0	464.905	5.872	50	30		JKEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000013551468	555492084	/nfs/dbraw/zinc/49/20/84/555492084.db2.gz	RUUQNKVGEZVQKY-IBGZPJMESA-N	-1	0	480.542	5.046	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000013553020	555493165	/nfs/dbraw/zinc/49/31/65/555493165.db2.gz	WXTQMLBTFKMODH-OAQYLSRUSA-N	-1	0	452.894	5.208	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cccc(OC)c4)c3=O)n2)cc1	ZINC000013573892	555512441	/nfs/dbraw/zinc/51/24/41/555512441.db2.gz	FATSMPDNYBKIDN-RMLRFSFXSA-N	-1	0	483.553	5.046	50	30		JKEARM
CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3ccc(Cl)cc3)c2=O)n1	ZINC000013601519	555530068	/nfs/dbraw/zinc/53/00/68/555530068.db2.gz	NQXFFVFXZWQWBW-XHPQRKPJSA-N	-1	0	482.953	5.221	50	30		JKEARM
C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1Cl	ZINC000019890688	555530126	/nfs/dbraw/zinc/53/01/26/555530126.db2.gz	AMLGDFASQNQDDT-UHFFFAOYSA-N	-1	0	498.019	5.675	50	30		JKEARM
COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C(C)(C)C)on2)c1	ZINC000019925502	555540843	/nfs/dbraw/zinc/54/08/43/555540843.db2.gz	DUOLSYBZCGAJGA-QFIPXVFZSA-N	-1	0	496.947	5.426	50	30		JKEARM
O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2C=Nn2c(=S)[n-]nc2-c2cccs2)cc1	ZINC000013658336	555555606	/nfs/dbraw/zinc/55/56/06/555555606.db2.gz	ARJQCZAEQUEAPX-YDZHTSKRSA-N	-1	0	473.543	5.312	50	30		JKEARM
C=CCc1cccc([C@H]2CC(c3c([O-])cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1O	ZINC000013739557	555607044	/nfs/dbraw/zinc/60/70/44/555607044.db2.gz	QGLYMDKUNMJFTL-OAQYLSRUSA-N	-1	0	487.499	6.465	50	30		JKEARM
N#Cc1c(=O)[n-]c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc1-c1ccccc1	ZINC000010059019	555608709	/nfs/dbraw/zinc/60/87/09/555608709.db2.gz	MVFCMFZSRXZPMG-UHFFFAOYSA-N	-1	0	450.608	5.307	50	30		JKEARM
CCOc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1	ZINC000013758817	555611875	/nfs/dbraw/zinc/61/18/75/555611875.db2.gz	NJFNNUHNOFZZSH-OGLMXYFKSA-N	-1	0	460.530	5.746	50	30		JKEARM
COc1ccc(C(=O)NC([N-]c2sc3c(c2C#N)CCCCC3)(C(F)(F)F)C(F)(F)F)cc1	ZINC000013775045	555615791	/nfs/dbraw/zinc/61/57/91/555615791.db2.gz	DBIHWZNKNZRDEQ-UHFFFAOYSA-N	-1	0	491.457	5.560	50	30		JKEARM
CC1(C)CC2=C(C(=O)C1)[C@@]([N-]c1nc3ccccc3s1)(C(F)(F)F)C(=O)N2Cc1ccccc1	ZINC000020069755	555627038	/nfs/dbraw/zinc/62/70/38/555627038.db2.gz	ZZUDOOASJOIYMJ-DEOSSOPVSA-N	-1	0	485.531	5.695	50	30		JKEARM
Cc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Br)c4[O-])ccc3o2)cc1	ZINC000020072293	555627898	/nfs/dbraw/zinc/62/78/98/555627898.db2.gz	ROCYMSCWZKIPIO-BHGWPJFGSA-N	-1	0	486.163	6.784	50	30		JKEARM
O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000020080755	555629455	/nfs/dbraw/zinc/62/94/55/555629455.db2.gz	OPXLKRBZDYKCGM-FQEVSTJZSA-N	-1	0	468.292	5.475	50	30		JKEARM
O=c1c(N=Nc2ccc(Oc3ccccc3)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000013897237	555644514	/nfs/dbraw/zinc/64/45/14/555644514.db2.gz	MNKJBRWSAMGHNP-WCTVFOPTSA-N	-1	0	477.480	5.606	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1	ZINC000013942782	555654190	/nfs/dbraw/zinc/65/41/90/555654190.db2.gz	KAARLDKIODMLAO-QQTULTPQSA-N	-1	0	454.273	5.121	50	30		JKEARM
Cc1noc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)c(Cl)c3)cc2)c1C	ZINC000022239198	555894785	/nfs/dbraw/zinc/89/47/85/555894785.db2.gz	CLZGXTJVNYDLIH-MDZDMXLPSA-N	-1	0	466.346	5.208	50	30		JKEARM
Cc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1	ZINC000015859820	556031497	/nfs/dbraw/zinc/03/14/97/556031497.db2.gz	PQJGJTWFXMOVPS-GFCCVEGCSA-N	-1	0	459.358	5.455	50	30		JKEARM
COc1ccc(N2C(SCC(=O)[O-])=N/C(=N/c3ccc(Cl)cc3)C23CCCCC3)cc1	ZINC000023485227	556075094	/nfs/dbraw/zinc/07/50/94/556075094.db2.gz	KYNLKCPZIDZNDR-NJNXFGOHSA-N	-1	0	457.983	5.776	50	30		JKEARM
CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OCC)cc2)cc1	ZINC000016729425	556154863	/nfs/dbraw/zinc/15/48/63/556154863.db2.gz	LOTRQSFQXJTMDT-QFIPXVFZSA-N	-1	0	493.585	5.207	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000017147504	556226644	/nfs/dbraw/zinc/22/66/44/556226644.db2.gz	VEQWQXXTDQTEHN-OAQYLSRUSA-N	-1	0	455.407	5.936	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)cc1	ZINC000017147506	556226758	/nfs/dbraw/zinc/22/67/58/556226758.db2.gz	VEQWQXXTDQTEHN-NRFANRHFSA-N	-1	0	455.407	5.936	50	30		JKEARM
COCCN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)S/C1=N\c1ccccc1	ZINC000017155039	556227912	/nfs/dbraw/zinc/22/79/12/556227912.db2.gz	CLLUUYGGRXPHKX-NKXCCORXSA-N	-1	0	488.565	5.214	50	30		JKEARM
O=c1c(N=Nc2ccc(Br)cc2)c(CSc2ccc(Cl)cc2)[n-]n1-c1ccccc1	ZINC000026965362	556267199	/nfs/dbraw/zinc/26/71/99/556267199.db2.gz	ZFUMFTNRUIICRS-QLYXXIJNSA-N	-1	0	499.821	6.066	50	30		JKEARM
Cc1nc(C)c(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)[C@H]2c2cccs2)s1	ZINC000018030243	556277946	/nfs/dbraw/zinc/27/79/46/556277946.db2.gz	YSGDJOUTLOZHEP-INIZCTEOSA-N	-1	0	488.015	5.867	50	30		JKEARM
C=CCOc1ccccc1CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000013079298	556278487	/nfs/dbraw/zinc/27/84/87/556278487.db2.gz	WBZMOVSLBKZLQY-UHFFFAOYSA-N	-1	0	479.598	5.281	50	30		JKEARM
CCOC(=O)c1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2-c2ccccc2)cc1	ZINC000018116429	556289568	/nfs/dbraw/zinc/28/95/68/556289568.db2.gz	MNMOSUOTEUVISZ-OGLMXYFKSA-N	-1	0	482.565	5.760	50	30		JKEARM
CC(=Nc1ccc(F)c(Cl)c1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000018137320	556292825	/nfs/dbraw/zinc/29/28/25/556292825.db2.gz	FZTMBKLMYLASBT-YCPBAFNGSA-N	-1	0	454.836	5.727	50	30		JKEARM
COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000018137776	556292875	/nfs/dbraw/zinc/29/28/75/556292875.db2.gz	JTBGSPUEJBIUGL-WBYAUDGUSA-N	-1	0	475.526	5.422	50	30		JKEARM
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000027551435	556296529	/nfs/dbraw/zinc/29/65/29/556296529.db2.gz	KAMFTODODGMAFU-HSZRJFAPSA-N	-1	0	453.510	5.172	50	30		JKEARM
CCOC(=O)c1sc(/N=C/c2cc(Br)cc(Br)c2[O-])c(C#N)c1C	ZINC000018192942	556301240	/nfs/dbraw/zinc/30/12/40/556301240.db2.gz	TUROEWRBGXRWIW-IFRROFPPSA-N	-1	0	472.158	5.086	50	30		JKEARM
COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000018196104	556302832	/nfs/dbraw/zinc/30/28/32/556302832.db2.gz	WOYRHDHDPYWAPU-JOCHJYFZSA-N	-1	0	474.517	5.004	50	30		JKEARM
COc1cc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000018196111	556303076	/nfs/dbraw/zinc/30/30/76/556303076.db2.gz	JBTYQUINQAUSJN-HSZRJFAPSA-N	-1	0	488.544	5.312	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1ccccc1)C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000018198842	556306017	/nfs/dbraw/zinc/30/60/17/556306017.db2.gz	YTBYQELSLGICKG-AVRWGWEMSA-N	-1	0	481.577	5.899	50	30		JKEARM
Cc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c([C@H](c4ccccc4)C(C#N)C#N)c3=O)n2)cc1	ZINC000018323673	556319630	/nfs/dbraw/zinc/31/96/30/556319630.db2.gz	GKMXOSPGVVYWJR-FTJBHMTQSA-N	-1	0	487.588	5.933	50	30		JKEARM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([O-])c([N+](=O)[O-])c2)cc1OC	ZINC000019791208	556370606	/nfs/dbraw/zinc/37/06/06/556370606.db2.gz	AWXFXQWURIPOFP-XGCWNURASA-N	-1	0	487.512	5.297	50	30		JKEARM
C=CCN(CC=C)Cc1c([O-])ccc2c(=O)c(Oc3ccc(CC)cc3)c(C(F)(F)F)oc21	ZINC000019793044	556372329	/nfs/dbraw/zinc/37/23/29/556372329.db2.gz	PPFLPZMEPKWWCW-UHFFFAOYSA-N	-1	0	459.464	6.046	50	30		JKEARM
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000019794799	556373873	/nfs/dbraw/zinc/37/38/73/556373873.db2.gz	DMMXWKBYJTVHEB-WGDIFIGCSA-N	-1	0	471.513	5.679	50	30		JKEARM
CCOc1cc(C=NNc2cccc(C(=O)[O-])c2)c(Br)cc1OCc1ccccc1	ZINC000032465083	556436055	/nfs/dbraw/zinc/43/60/55/556436055.db2.gz	NHEAWNSJZAHQOK-QFEZKATASA-N	-1	0	469.335	5.571	50	30		JKEARM
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C	ZINC000256013324	560042003	/nfs/dbraw/zinc/04/20/03/560042003.db2.gz	YIMHGPSYDOGBPI-AJAPPAGISA-N	-1	0	470.694	6.269	50	30	biogenic,in-vitro	JKEARM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2[C@H]1C	ZINC000005885886	562935681	/nfs/dbraw/zinc/93/56/81/562935681.db2.gz	GZKMFYLBPHPWEI-DSBPZZANSA-N	-1	0	468.678	6.477	50	30		JKEARM
CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	ZINC000019203128	563014773	/nfs/dbraw/zinc/01/47/73/563014773.db2.gz	MPDGHEJMBKOTSU-FAMZVUQSSA-N	-1	0	470.694	6.413	50	30	endogenous,world	JKEARM
CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O	ZINC000044417494	563172668	/nfs/dbraw/zinc/17/26/68/563172668.db2.gz	AIKYCZDMJFKXLS-UHFFFAOYSA-N	-1	0	490.725	9.011	50	30	in-vivo	JKEARM
C=CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C(=C)C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C	ZINC000049723356	563203256	/nfs/dbraw/zinc/20/32/56/563203256.db2.gz	NZGXRABOGZXKLL-YBOWHILLSA-N	-1	0	496.776	8.036	50	30		JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nccs2)cc1OCC	ZINC000008384145	569589209	/nfs/dbraw/zinc/58/92/09/569589209.db2.gz	ABSAKQXAWVHSFT-NRFANRHFSA-N	-1	0	482.533	5.253	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(OCCC(C)C)c2)o1	ZINC000008384306	569589384	/nfs/dbraw/zinc/58/93/84/569589384.db2.gz	ZXTUTZGGPZSWFI-FQEVSTJZSA-N	-1	0	452.532	5.252	50	30		JKEARM
CC(C)N1C(=O)/C(=C\c2cc(Br)c([O-])c(Br)c2)S/C1=N/c1ccccc1	ZINC000008451870	569590994	/nfs/dbraw/zinc/59/09/94/569590994.db2.gz	GTDQASNLWZTGIS-ODJLBJFPSA-N	-1	0	496.224	5.930	50	30		JKEARM
CCc1ccc2nc3[n-]c(NN=Cc4ccc(-c5cccc(C(F)(F)F)c5)o4)nnc-3c2c1	ZINC000008453137	569591153	/nfs/dbraw/zinc/59/11/53/569591153.db2.gz	QFJQWLCQATZDLZ-KKMKTNMSSA-N	-1	0	450.424	5.793	50	30		JKEARM
O=c1c(C=Nc2ccccc2-c2ccccc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000008694662	569593343	/nfs/dbraw/zinc/59/33/43/569593343.db2.gz	AVNRXIKJROGPOD-CCVNUDIWSA-N	-1	0	464.472	6.212	50	30		JKEARM
C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(Cl)cc1	ZINC000064795543	569630044	/nfs/dbraw/zinc/63/00/44/569630044.db2.gz	HPPOEOSEJJNUKS-MRXNPFEDSA-N	-1	0	469.946	5.814	50	30		JKEARM
C#CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)ccc1OC	ZINC000064795830	569630066	/nfs/dbraw/zinc/63/00/66/569630066.db2.gz	IKXNZYDDDNMMQP-MRXNPFEDSA-N	-1	0	467.930	5.261	50	30		JKEARM
C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1cccc(F)c1	ZINC000064797327	569630356	/nfs/dbraw/zinc/63/03/56/569630356.db2.gz	YTTKJJZDKFYMRJ-MRXNPFEDSA-N	-1	0	453.491	5.300	50	30		JKEARM
C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1OC	ZINC000064797412	569630367	/nfs/dbraw/zinc/63/03/67/569630367.db2.gz	DJLCUULECQKZDN-INIZCTEOSA-N	-1	0	453.491	5.300	50	30		JKEARM
COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc([O-])c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O	ZINC000035349220	569681513	/nfs/dbraw/zinc/68/15/13/569681513.db2.gz	PCQLQWAJGXLKJC-UHFFFAOYSA-N	-1	0	482.577	5.023	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc(Br)c([O-])c(Br)c1	ZINC000035376710	569685074	/nfs/dbraw/zinc/68/50/74/569685074.db2.gz	DOFYPIAUJQHJJL-IBGZPJMESA-N	-1	0	492.211	6.139	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cc(Br)c([O-])c(Br)c1	ZINC000035376711	569685161	/nfs/dbraw/zinc/68/51/61/569685161.db2.gz	DOFYPIAUJQHJJL-LJQANCHMSA-N	-1	0	492.211	6.139	50	30		JKEARM
CCc1ccc(C([O-])=C(C=Nc2ccc(OC)cc2)S(=O)(=O)c2cc(F)ccc2F)cc1	ZINC000067340825	569688326	/nfs/dbraw/zinc/68/83/26/569688326.db2.gz	OSUPOOKMTUYVAW-HZHRSRAPSA-N	-1	0	457.498	5.146	50	30		JKEARM
CC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C(=O)C=C(O)C=Cc3ccccc3)c([O-])cc12	ZINC000096557933	569740905	/nfs/dbraw/zinc/74/09/05/569740905.db2.gz	DTGFTOQTSMTSQZ-SDNWHVSQSA-N	-1	0	451.522	6.011	50	30		JKEARM
O=C(NC([N-]c1ncc(C(F)(F)F)cc1Cl)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1	ZINC000097951179	569747311	/nfs/dbraw/zinc/74/73/11/569747311.db2.gz	BBHOZHJCXAZOTK-UHFFFAOYSA-N	-1	0	483.693	5.556	50	30		JKEARM
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl	ZINC000097977063	569748331	/nfs/dbraw/zinc/74/83/31/569748331.db2.gz	RPXOCPQSVKGZMV-SFHVURJKSA-N	-1	0	496.888	5.624	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)n2)cc1	ZINC000100006145	569751235	/nfs/dbraw/zinc/75/12/35/569751235.db2.gz	NFAJWLHQVZRVDI-YADHBBJMSA-N	-1	0	475.961	5.258	50	30		JKEARM
COc1cc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000100132232	569753412	/nfs/dbraw/zinc/75/34/12/569753412.db2.gz	FSPHQHSUOAYZBL-HSZRJFAPSA-N	-1	0	498.576	5.179	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Cl	ZINC000100149520	569754008	/nfs/dbraw/zinc/75/40/08/569754008.db2.gz	RACOVEROTVCVLO-JJIBRWJFSA-N	-1	0	475.317	5.216	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1	ZINC000100149581	569754056	/nfs/dbraw/zinc/75/40/56/569754056.db2.gz	ONUXNLZWORUPKZ-WPWMEQJKSA-N	-1	0	463.872	5.673	50	30		JKEARM
CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\sc2ccccc2n1C	ZINC000100167194	569754693	/nfs/dbraw/zinc/75/46/93/569754693.db2.gz	XQCPNJBWNPFFDB-IZHYLOQSSA-N	-1	0	467.745	6.456	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1	ZINC000100211841	569755563	/nfs/dbraw/zinc/75/55/63/569755563.db2.gz	XCCHPQGUKAWWKC-MOBKVPTQSA-N	-1	0	479.891	5.282	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100215814	569755638	/nfs/dbraw/zinc/75/56/38/569755638.db2.gz	HBBICTPMOQKAHQ-ZQQCWGMFSA-N	-1	0	462.502	5.337	50	30		JKEARM
O=C([N-]C(Nc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F	ZINC000100228687	569755902	/nfs/dbraw/zinc/75/59/02/569755902.db2.gz	NOWUCCOTVZIBQQ-UHFFFAOYSA-N	-1	0	470.641	5.430	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000100340513	569757680	/nfs/dbraw/zinc/75/76/80/569757680.db2.gz	OSIYDTQDKJWRJE-MRJHHRETSA-N	-1	0	487.861	5.994	50	30		JKEARM
O=c1c(N=Nc2cccc(C(F)(F)F)c2)c(CSc2ccccn2)[n-]n1-c1ccccc1	ZINC000100408106	569759364	/nfs/dbraw/zinc/75/93/64/569759364.db2.gz	KRINPFWFUAGSRK-VFCFBJKWSA-N	-1	0	455.465	5.063	50	30		JKEARM
O=c1c(N=Nc2cccc(C(F)(F)F)c2)c(CSc2ccccn2)[n-]n1-c1ccccc1	ZINC000100408102	569759399	/nfs/dbraw/zinc/75/93/99/569759399.db2.gz	KRINPFWFUAGSRK-RRAHZORUSA-N	-1	0	455.465	5.063	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000100439671	569761196	/nfs/dbraw/zinc/76/11/96/569761196.db2.gz	QDOLEKHYRPPHEC-NHFXJNLRSA-N	-1	0	468.387	5.240	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000100439675	569761207	/nfs/dbraw/zinc/76/12/07/569761207.db2.gz	QDOLEKHYRPPHEC-YDJIHCHBSA-N	-1	0	468.387	5.240	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1	ZINC000100439665	569761279	/nfs/dbraw/zinc/76/12/79/569761279.db2.gz	WECMQEOCVFTQMT-YDJIHCHBSA-N	-1	0	468.387	5.240	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C(=O)c5ccccc5)cc4)c3=O)n2)cc1	ZINC000100507627	569763228	/nfs/dbraw/zinc/76/32/28/569763228.db2.gz	GKIFIEWOPVLSMG-BGABXYSRSA-N	-1	0	495.564	5.240	50	30		JKEARM
O=c1c(N=Nc2cc(Cl)ccc2Cl)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000100512205	569763327	/nfs/dbraw/zinc/76/33/27/569763327.db2.gz	RBACYQCBRDGQEJ-QUPMIFSKSA-N	-1	0	492.391	6.336	50	30		JKEARM
COc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000100530623	569763890	/nfs/dbraw/zinc/76/38/90/569763890.db2.gz	FYMMOTGVLAQWQZ-WEMUOSSPSA-N	-1	0	453.527	5.038	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4C(F)(F)F)c3=O)n2)cc1	ZINC000100527766	569763922	/nfs/dbraw/zinc/76/39/22/569763922.db2.gz	SFWSAUCAQQKERB-OVVQPSECSA-N	-1	0	459.453	5.028	50	30		JKEARM
C=CCn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c([O-])c2ccccc21	ZINC000100537040	569764048	/nfs/dbraw/zinc/76/40/48/569764048.db2.gz	NQUWFGFEYQNQPA-UHFFFAOYSA-N	-1	0	461.587	5.070	50	30		JKEARM
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	ZINC000100552821	569764291	/nfs/dbraw/zinc/76/42/91/569764291.db2.gz	MHNRPFLKBAEXEC-XDHUDOTRSA-N	-1	0	481.976	5.369	50	30		JKEARM
CCCCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c([O-])c2ccccc21	ZINC000100658464	569766263	/nfs/dbraw/zinc/76/62/63/569766263.db2.gz	PDNFPCPVVSRYDN-UHFFFAOYSA-N	-1	0	495.620	6.849	50	30		JKEARM
CCCCCCCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c([O-])c2ccccc21	ZINC000100733107	569768104	/nfs/dbraw/zinc/76/81/04/569768104.db2.gz	MMBXRUQHTZXKFN-UHFFFAOYSA-N	-1	0	470.591	5.558	50	30		JKEARM
CCCCCCCCCCCCCCCCCC(=O)C1=C([O-])[C@@H](C(=O)OC)C(C)(C)CC1=O	ZINC000100741149	569768280	/nfs/dbraw/zinc/76/82/80/569768280.db2.gz	GDIYHZZQTFJOHE-DQEYMECFSA-N	-1	0	464.687	6.791	50	30	biogenic	JKEARM
CCCCCCCCCCCCn1c2ccc(S(=O)(=O)[O-])cc2nc1-c1cccc(N)c1	ZINC000100814271	569770573	/nfs/dbraw/zinc/77/05/73/569770573.db2.gz	QJUCNLZCCZLNLZ-UHFFFAOYSA-N	-1	0	457.640	6.453	50	30		JKEARM
CCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(S(=O)(=O)[O-])cc2)[nH]1	ZINC000100854424	569772394	/nfs/dbraw/zinc/77/23/94/569772394.db2.gz	YHGNHNFZDZLFJN-UHFFFAOYSA-N	-1	0	450.645	6.507	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1	ZINC000100856056	569772536	/nfs/dbraw/zinc/77/25/36/569772536.db2.gz	DVLJZYYHINDVRO-UZYVYHOESA-N	-1	0	463.665	6.272	50	30		JKEARM
O=c1nc(Oc2ccc(F)c(C(F)(F)F)c2)cc(Oc2ccc(F)c(C(F)(F)F)c2)[n-]1	ZINC000100939211	569776793	/nfs/dbraw/zinc/77/67/93/569776793.db2.gz	FEGPQZMNJXCAGL-UHFFFAOYSA-N	-1	0	452.257	6.083	50	30		JKEARM
CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCC(=O)[O-]	ZINC000101020908	569779704	/nfs/dbraw/zinc/77/97/04/569779704.db2.gz	SAHQPNBMNILGOO-UHFFFAOYSA-N	-1	0	466.791	10.193	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccccc2F)no1	ZINC000101062666	569780910	/nfs/dbraw/zinc/78/09/10/569780910.db2.gz	QDKFIOPYQBVLMN-NHFXJNLRSA-N	-1	0	499.336	5.500	50	30		JKEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000101069777	569781105	/nfs/dbraw/zinc/78/11/05/569781105.db2.gz	XXOVQKBRZKGORG-MRJHHRETSA-N	-1	0	492.325	5.082	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccco1	ZINC000101072872	569781389	/nfs/dbraw/zinc/78/13/89/569781389.db2.gz	LWCLAPKHAHUBBX-GHNGSUTGSA-N	-1	0	499.317	5.417	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Br)c2)sc1C	ZINC000101100213	569782688	/nfs/dbraw/zinc/78/26/88/569782688.db2.gz	XYNAHMWAOQXKFU-SELCWUDQSA-N	-1	0	487.350	5.288	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1	ZINC000101124554	569783656	/nfs/dbraw/zinc/78/36/56/569783656.db2.gz	MVTVCNPIGGBAHB-OEZHIIBRSA-N	-1	0	483.655	6.453	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1	ZINC000101124538	569783673	/nfs/dbraw/zinc/78/36/73/569783673.db2.gz	DVLJZYYHINDVRO-DYTRJAOYSA-N	-1	0	463.665	6.272	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCSC)C(=O)[O-])C2=O)cc1	ZINC000101122806	569783690	/nfs/dbraw/zinc/78/36/90/569783690.db2.gz	XIIZGDFYPLQGGI-YTVAGWOFSA-N	-1	0	481.705	5.833	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1OC	ZINC000101124597	569783702	/nfs/dbraw/zinc/78/37/02/569783702.db2.gz	NPOSHTUDUFQCKF-XDJHFCHBSA-N	-1	0	451.610	5.110	50	30		JKEARM
Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c(C)c1	ZINC000101464340	569798597	/nfs/dbraw/zinc/79/85/97/569798597.db2.gz	RLNFTZUDJDFPDB-RMLRFSFXSA-N	-1	0	496.552	5.554	50	30		JKEARM
CC/N=C1\S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)N1CC	ZINC000101645645	569802373	/nfs/dbraw/zinc/80/23/73/569802373.db2.gz	OHYVUVDGMAXJFB-WRANEOQNSA-N	-1	0	489.391	5.038	50	30		JKEARM
CCCCCCCCCCCCCCCC[C@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1)C(=O)[O-]	ZINC000102054160	569809185	/nfs/dbraw/zinc/80/91/85/569809185.db2.gz	OHZRUCGXRYGOQN-XMMPIXPASA-N	-1	0	499.696	6.815	50	30		JKEARM
CCN(c1ccccc1)S(=O)(=O)c1ccc(C([O-])=C(C#N)c2nc3ccccc3s2)cc1	ZINC000040162319	569822964	/nfs/dbraw/zinc/82/29/64/569822964.db2.gz	RVQXDQHOIZEEKF-HXUWFJFHSA-N	-1	0	461.568	5.002	50	30		JKEARM
CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102856632	569824573	/nfs/dbraw/zinc/82/45/73/569824573.db2.gz	GSLRLYVRLARILY-HOGKFDNTSA-N	-1	0	466.921	5.442	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000102856678	569824602	/nfs/dbraw/zinc/82/46/02/569824602.db2.gz	KIRMDESYXJYTJF-WOOAAIBNSA-N	-1	0	477.523	5.201	50	30		JKEARM
Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C	ZINC000102862874	569825247	/nfs/dbraw/zinc/82/52/47/569825247.db2.gz	PTGCKALANXVKIV-MOBKVPTQSA-N	-1	0	460.599	5.992	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102863482	569825440	/nfs/dbraw/zinc/82/54/40/569825440.db2.gz	ACXMWYNIRKWABY-YDJIHCHBSA-N	-1	0	480.542	5.522	50	30		JKEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000102872949	569826051	/nfs/dbraw/zinc/82/60/51/569826051.db2.gz	IKCWOGGIQCWCCL-YDJIHCHBSA-N	-1	0	462.329	5.060	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102874563	569826223	/nfs/dbraw/zinc/82/62/23/569826223.db2.gz	VKUXASXOVZAIPI-HOGKFDNTSA-N	-1	0	490.968	5.975	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)sc1C	ZINC000102875939	569826332	/nfs/dbraw/zinc/82/63/32/569826332.db2.gz	OEQNGQMLMXORDZ-GHNGSUTGSA-N	-1	0	459.354	5.693	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2F)cc1	ZINC000102875828	569826359	/nfs/dbraw/zinc/82/63/59/569826359.db2.gz	AHRJZTIJUXRHIO-JBCNATCCSA-N	-1	0	462.477	5.509	50	30		JKEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000102931580	569828423	/nfs/dbraw/zinc/82/84/23/569828423.db2.gz	KVTOQCYVRDYYEY-MRJHHRETSA-N	-1	0	478.476	5.209	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000102931231	569828435	/nfs/dbraw/zinc/82/84/35/569828435.db2.gz	BUDHECPAZSDKEI-HOGKFDNTSA-N	-1	0	493.357	5.259	50	30		JKEARM
CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102931716	569828633	/nfs/dbraw/zinc/82/86/33/569828633.db2.gz	YFMXUHMWRLITEH-NXLSWJSLSA-N	-1	0	494.519	5.326	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102932372	569828871	/nfs/dbraw/zinc/82/88/71/569828871.db2.gz	NJTMGDXJKBKZGX-MRJHHRETSA-N	-1	0	489.484	5.278	50	30		JKEARM
Cc1ccc2oc(-c3ccc(/N=C/c4cc5c(cc4Br)OCO5)cc3[O-])nc2c1	ZINC000103544130	569836091	/nfs/dbraw/zinc/83/60/91/569836091.db2.gz	DEZLBZQJXXXJLN-YSURURNPSA-N	-1	0	451.276	5.751	50	30		JKEARM
CCOc1ccc(/N=C2/S/C(=C\c3cc(Br)cc(Cl)c3[O-])C(=O)N2CC)cc1	ZINC000103697227	569837114	/nfs/dbraw/zinc/83/71/14/569837114.db2.gz	YBPPEZUQFCTYFH-PQUPTFKKSA-N	-1	0	481.799	5.831	50	30		JKEARM
CC(=O)Nc1cc([N-]c2ccccc2/N=C/c2cc3ccccc3[nH]2)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000103916100	569838944	/nfs/dbraw/zinc/83/89/44/569838944.db2.gz	QQRDQEXOKWNFCZ-ZMOGYAJESA-N	-1	0	458.434	5.437	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000104096774	569840900	/nfs/dbraw/zinc/84/09/00/569840900.db2.gz	IPHUEZPCKZBAPG-NHFXJNLRSA-N	-1	0	452.825	5.014	50	30		JKEARM
O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000104115041	569841097	/nfs/dbraw/zinc/84/10/97/569841097.db2.gz	BCIWBMITIVDPMM-LFVOPCPISA-N	-1	0	469.722	5.124	50	30		JKEARM
O=c1c(C=Nc2ccccc2Oc2ccccc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000104260975	569844304	/nfs/dbraw/zinc/84/43/04/569844304.db2.gz	LRFSXPGWMZTKFN-CCVNUDIWSA-N	-1	0	480.471	6.749	50	30		JKEARM
NC(=NC(=O)c1ccccc1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2ccccc2)c1=O	ZINC000104272269	569844305	/nfs/dbraw/zinc/84/43/05/569844305.db2.gz	WVOWAZZAROSFPT-UHFFFAOYSA-N	-1	0	462.962	5.069	50	30		JKEARM
O=c1c(C=Nc2ccccc2-c2ccccc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000104297285	569845013	/nfs/dbraw/zinc/84/50/13/569845013.db2.gz	ZQYCQJGTFICOFE-CCVNUDIWSA-N	-1	0	464.472	6.624	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N	ZINC000105573034	569853228	/nfs/dbraw/zinc/85/32/28/569853228.db2.gz	MXXIGWLIMGESTR-OAQYLSRUSA-N	-1	0	490.386	5.568	50	30		JKEARM
CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000217657252	569880894	/nfs/dbraw/zinc/88/08/94/569880894.db2.gz	IDOKJKIBUMWXTN-JOCHJYFZSA-N	-1	0	452.547	5.933	50	30	biogenic	JKEARM
COC(=O)C[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000218226797	569883054	/nfs/dbraw/zinc/88/30/54/569883054.db2.gz	KTAGXEHDXOANDO-SFHVURJKSA-N	-1	0	464.558	5.525	50	30		JKEARM
O=C([O-])Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCCC3)C2=O)c2ccccc21	ZINC000223210757	569903587	/nfs/dbraw/zinc/90/35/87/569903587.db2.gz	AXDWHFAHEWBAAH-HSIVCTKQSA-N	-1	0	473.598	6.053	50	30		JKEARM
CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)S/C1=N\c1ccc(OC)cc1	ZINC000225385413	569994396	/nfs/dbraw/zinc/99/43/96/569994396.db2.gz	CWYICXJHVPIMHC-HSIVCTKQSA-N	-1	0	488.565	5.596	50	30		JKEARM
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)[O-])c2C#N)cc1	ZINC000239173801	570049155	/nfs/dbraw/zinc/04/91/55/570049155.db2.gz	ORXXIQOYLFEABT-LVXYXVKQSA-N	-1	0	450.604	6.494	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(Br)c1	ZINC000252460510	570081211	/nfs/dbraw/zinc/08/12/11/570081211.db2.gz	FZNDPTGZKDQUDJ-UHFFFAOYSA-N	-1	0	474.771	5.417	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4c(C)cc(C)cc4C)c3=O)n2)cc1	ZINC000252462462	570081352	/nfs/dbraw/zinc/08/13/52/570081352.db2.gz	SLVCJORDFLSADD-UHFFFAOYSA-N	-1	0	495.608	5.963	50	30		JKEARM
O=C(c1ccccc1)c1cc(Cl)ccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1	ZINC000252461915	570081361	/nfs/dbraw/zinc/08/13/61/570081361.db2.gz	OFQZDCDAPZJLKP-UHFFFAOYSA-N	-1	0	478.939	5.790	50	30		JKEARM
CCOc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000252463173	570081464	/nfs/dbraw/zinc/08/14/64/570081464.db2.gz	ZKKGBZFLIXBGSN-UHFFFAOYSA-N	-1	0	467.554	5.428	50	30		JKEARM
O=c1c(C=Nc2ccccc2-c2ccccc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000252590827	570084051	/nfs/dbraw/zinc/08/40/51/570084051.db2.gz	AVNRXIKJROGPOD-UHFFFAOYSA-N	-1	0	464.472	6.212	50	30		JKEARM
COc1cc(/C=C2\SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)ccc1OCC(=O)[O-]	ZINC000252593082	570084178	/nfs/dbraw/zinc/08/41/78/570084178.db2.gz	BIZVJNIGJORIQU-NLIPKUAKSA-N	-1	0	488.565	5.584	50	30		JKEARM
COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)SC1=Nc1ccccc1	ZINC000252593476	570084233	/nfs/dbraw/zinc/08/42/33/570084233.db2.gz	BKEMRAJZDHCJFJ-UDYULTBOSA-N	-1	0	482.945	5.549	50	30		JKEARM
CN(C)c1ccc(/C=C/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000252595813	570084542	/nfs/dbraw/zinc/08/45/42/570084542.db2.gz	CDSVYHLVHOHWFP-PQFYPNDLSA-N	-1	0	483.593	5.811	50	30		JKEARM
CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000252595821	570084544	/nfs/dbraw/zinc/08/45/44/570084544.db2.gz	CDUSNCXXAXWKLF-NDMCFCFYSA-N	-1	0	462.502	5.337	50	30		JKEARM
COc1ccccc1NC(=O)CSc1nc2ccc(N=Cc3cc([N+](=O)[O-])ccc3[O-])cc2s1	ZINC000252604866	570085461	/nfs/dbraw/zinc/08/54/61/570085461.db2.gz	GEQMSRUPDFAQBP-UHFFFAOYSA-N	-1	0	494.554	5.400	50	30		JKEARM
Cc1ccc2oc(-c3cc(N=Cc4cc(Cl)cc(Br)c4[O-])ccc3Cl)nc2c1	ZINC000252608366	570085761	/nfs/dbraw/zinc/08/57/61/570085761.db2.gz	HJYWCTYMOZLAMC-UHFFFAOYSA-N	-1	0	476.157	7.329	50	30		JKEARM
Cc1ccc(N=C2S/C(=C/c3ccccc3OCC(=O)[O-])C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000252617286	570086740	/nfs/dbraw/zinc/08/67/40/570086740.db2.gz	KPUGWNBHAKPKLZ-DJNOIBLYSA-N	-1	0	486.593	6.192	50	30		JKEARM
Cc1ccc2oc(-c3ccc(N=Cc4cc(Cl)cc(Br)c4[O-])cc3O)nc2c1	ZINC000252623056	570087656	/nfs/dbraw/zinc/08/76/56/570087656.db2.gz	OJBJMOXAZVGLLL-UHFFFAOYSA-N	-1	0	457.711	6.381	50	30		JKEARM
COc1ccccc1N=C1S/C(=C\c2cn(CC(=O)[O-])c3ccccc23)C(=O)N1C1CCCCC1	ZINC000252623204	570087676	/nfs/dbraw/zinc/08/76/76/570087676.db2.gz	OMGRYKLZKSHUPJ-NLIPKUAKSA-N	-1	0	489.597	5.671	50	30		JKEARM
Cc1ccccc1N=C1S/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)N1c1ccccc1C	ZINC000252622743	570087687	/nfs/dbraw/zinc/08/76/87/570087687.db2.gz	OBQZHKUPTBELRO-VRXUDNSFSA-N	-1	0	458.539	5.575	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(C)cc4)c3=O)n2)cc1	ZINC000252623449	570087804	/nfs/dbraw/zinc/08/78/04/570087804.db2.gz	ORQBPBPEOVWFND-UHFFFAOYSA-N	-1	0	467.554	5.346	50	30		JKEARM
COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)SC1=Nc1ccccc1	ZINC000252624477	570088015	/nfs/dbraw/zinc/08/80/15/570088015.db2.gz	PONXSUPXPQRWOU-HRCCQFLKSA-N	-1	0	488.565	5.214	50	30		JKEARM
CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(=O)[O-]	ZINC000252626135	570088461	/nfs/dbraw/zinc/08/84/61/570088461.db2.gz	QXGFDTNXNJJRGF-MLSYBWHESA-N	-1	0	474.538	5.357	50	30		JKEARM
CCOC(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000252627538	570088640	/nfs/dbraw/zinc/08/86/40/570088640.db2.gz	RWMKMEMLJHMGER-UHFFFAOYSA-N	-1	0	495.564	5.206	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4C(F)(F)F)c3=O)n2)cc1	ZINC000252627997	570088832	/nfs/dbraw/zinc/08/88/32/570088832.db2.gz	SFWSAUCAQQKERB-UHFFFAOYSA-N	-1	0	459.453	5.028	50	30		JKEARM
COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)SC1=Nc1ccccc1	ZINC000252629279	570089010	/nfs/dbraw/zinc/08/90/10/570089010.db2.gz	UCPNLUMDFFZLIH-JXJWTFEASA-N	-1	0	462.527	5.204	50	30		JKEARM
COCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)SC1=Nc1ccccc1	ZINC000252629280	570089065	/nfs/dbraw/zinc/08/90/65/570089065.db2.gz	UCPNLUMDFFZLIH-XKEFNESHSA-N	-1	0	462.527	5.204	50	30		JKEARM
COc1cc(/C=C2\SC(=Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)[O-]	ZINC000252629689	570089157	/nfs/dbraw/zinc/08/91/57/570089157.db2.gz	ULNOGPXKLLJDTC-MKZPSCTCSA-N	-1	0	480.586	5.341	50	30		JKEARM
O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1[O-]	ZINC000252638764	570090169	/nfs/dbraw/zinc/09/01/69/570090169.db2.gz	YGFOLXLOQQRYCA-UHFFFAOYSA-N	-1	0	483.911	7.103	50	30		JKEARM
CCOc1ccc(N=C2S/C(=C/c3cc(Br)cc(Cl)c3[O-])C(=O)N2CC)cc1	ZINC000252638374	570090215	/nfs/dbraw/zinc/09/02/15/570090215.db2.gz	YBPPEZUQFCTYFH-ZZYMSUEGSA-N	-1	0	481.799	5.831	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1C=Nc1ccc2oc(-c3ccccc3F)nc2c1	ZINC000252642493	570090547	/nfs/dbraw/zinc/09/05/47/570090547.db2.gz	ZMFMPQSQAHUMAH-UHFFFAOYSA-N	-1	0	490.126	6.615	50	30		JKEARM
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c([O-])c32)cc1	ZINC000253406494	570097170	/nfs/dbraw/zinc/09/71/70/570097170.db2.gz	IZSXGEXRQHIGRW-RUZDIDTESA-N	-1	0	472.581	6.804	50	30	biogenic	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]34C)[C@H]12	ZINC000253501990	570102574	/nfs/dbraw/zinc/10/25/74/570102574.db2.gz	SLJTWDNVZKIDAU-ZSTGNPMUSA-N	-1	0	454.695	7.298	50	30		JKEARM
CCCCCCCCCNC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1c([O-])cc(C)oc1=O	ZINC000263585318	570171103	/nfs/dbraw/zinc/17/11/03/570171103.db2.gz	HHBOXAHEULASAV-HXUWFJFHSA-N	-1	0	489.609	5.068	50	30	biogenic	JKEARM
O=C([O-])C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2ccc(F)cc2F)CC1	ZINC000328579015	570179033	/nfs/dbraw/zinc/17/90/33/570179033.db2.gz	HXDPKBOBQQGQRQ-UHFFFAOYSA-N	-1	0	492.522	5.127	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]12	ZINC000031167471	290669081	/nfs/dbraw/zinc/66/90/81/290669081.db2.gz	FIADIPXEFYWJQV-OWZHSNCSSA-N	-1	0	470.694	6.269	50	30	biogenic,in-vitro	JKEARM
Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	ZINC000002292166	194159266	/nfs/dbraw/zinc/15/92/66/194159266.db2.gz	RILWCXUGLLWATH-FYJGNVAPSA-N	-1	0	484.581	5.721	50	30		JKEARM
C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl	ZINC000002819262	194166020	/nfs/dbraw/zinc/16/60/20/194166020.db2.gz	KKCBAAQIOTUFPC-WUXMJOGZSA-N	-1	0	486.138	6.372	50	30		JKEARM
[O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1	ZINC000003113901	194227189	/nfs/dbraw/zinc/22/71/89/194227189.db2.gz	ALPIPTWYBSKONJ-YCPBAFNGSA-N	-1	0	480.120	7.159	50	30		JKEARM
[O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1	ZINC000003113746	194227243	/nfs/dbraw/zinc/22/72/43/194227243.db2.gz	XBCBYTZMOBVKCS-YCPBAFNGSA-N	-1	0	496.575	7.674	50	30		JKEARM
Cc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4[O-])ccc3o2)cc1C	ZINC000003114054	194227274	/nfs/dbraw/zinc/22/72/74/194227274.db2.gz	KTAUDOSDXFZVJG-OPEKNORGSA-N	-1	0	455.739	6.984	50	30		JKEARM
[O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1	ZINC000003113721	194227310	/nfs/dbraw/zinc/22/73/10/194227310.db2.gz	NTVBGVGCWWYAHU-YCPBAFNGSA-N	-1	0	496.575	7.674	50	30		JKEARM
Cc1ccccc1-c1nc2cc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])ccc2o1	ZINC000003113252	194227324	/nfs/dbraw/zinc/22/73/24/194227324.db2.gz	PSGSCAWEVYANKD-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1	ZINC000003113930	194227330	/nfs/dbraw/zinc/22/73/30/194227330.db2.gz	XMLWDJTZWBAMCF-PGGKNCGUSA-N	-1	0	490.672	6.414	50	30		JKEARM
Cc1c(Cl)c(C)c(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c([O-])c1Br	ZINC000003114178	194227473	/nfs/dbraw/zinc/22/74/73/194227473.db2.gz	GERSNSPKGADEIN-NSKAYECMSA-N	-1	0	473.729	7.123	50	30		JKEARM
Cc1c(Cl)c(C)c(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)c([O-])c1Br	ZINC000003114317	194227481	/nfs/dbraw/zinc/22/74/81/194227481.db2.gz	FEHRVEIPTXDRSY-NSKAYECMSA-N	-1	0	490.184	7.637	50	30		JKEARM
Cc1cccc2oc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])c3)nc21	ZINC000003114160	194227606	/nfs/dbraw/zinc/22/76/06/194227606.db2.gz	CZQXCCYFBIFCJU-KBKYJPHKSA-N	-1	0	469.766	7.292	50	30		JKEARM
N#Cc1c2c(sc1Nc1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(Cl)cc1)CCCC2	ZINC000003267549	194257294	/nfs/dbraw/zinc/25/72/94/194257294.db2.gz	LWMZIAPEKRHCEX-UHFFFAOYSA-N	-1	0	496.017	5.640	50	30		JKEARM
Cc1ccc(-c2csc(C(C#N)=C([O-])c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)n2)cc1	ZINC000003425284	194319944	/nfs/dbraw/zinc/31/99/44/194319944.db2.gz	PXWVCOMUWMPKCR-QHCPKHFHSA-N	-1	0	487.606	5.434	50	30		JKEARM
O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)cc1	ZINC000003658893	194354453	/nfs/dbraw/zinc/35/44/53/194354453.db2.gz	NCGCFPYMQQKYRD-MZJWZYIUSA-N	-1	0	474.856	6.069	50	30		JKEARM
Cc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cccc1-c1nc2ncccc2o1	ZINC000004046727	194372468	/nfs/dbraw/zinc/37/24/68/194372468.db2.gz	VFKBSRPNOWUBQS-AUEPDCJTSA-N	-1	0	453.252	5.325	50	30		JKEARM
COc1cc(C=Nn2c(=S)[n-]nc2C(F)(F)F)ccc1OCc1ccc(C(C)(C)C)cc1	ZINC000004136565	194380835	/nfs/dbraw/zinc/38/08/35/194380835.db2.gz	GSBZKXLAEKJBCR-RPPGKUMJSA-N	-1	0	464.513	5.353	50	30		JKEARM
CCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(C(=O)[O-])cc2)c2ccccc12	ZINC000008383665	194437993	/nfs/dbraw/zinc/43/79/93/194437993.db2.gz	DVDKZBLQEANXCU-JEIPZWNWSA-N	-1	0	487.688	10.066	50	30		JKEARM
COc1ccc(OC)c(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c1	ZINC000008398091	194441289	/nfs/dbraw/zinc/44/12/89/194441289.db2.gz	RVLYSVAMKLXNNU-OLFWJLLRSA-N	-1	0	483.553	5.046	50	30		JKEARM
O=C([O-])c1ccccc1-c1ccc(/C=C2\S/C(=N\c3cccc(Br)c3)NC2=O)o1	ZINC000008445232	194450028	/nfs/dbraw/zinc/45/00/28/194450028.db2.gz	OTMSBYYZDVIXIM-WQRHYEAKSA-N	-1	0	469.316	5.299	50	30		JKEARM
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C([O-])=C(C#N)c2nc3ccccc3s2)c1C	ZINC000012642402	195071963	/nfs/dbraw/zinc/07/19/63/195071963.db2.gz	YYODFUYYCFPLII-FQEVSTJZSA-N	-1	0	489.622	5.821	50	30		JKEARM
O=C([O-])CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1	ZINC000012657447	195078479	/nfs/dbraw/zinc/07/84/79/195078479.db2.gz	PYTRNXVWUCEWPD-RMKNXTFCSA-N	-1	0	459.727	5.337	50	30		JKEARM
N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000095626602	129917664	/nfs/dbraw/zinc/91/76/64/129917664.db2.gz	BPJRDBPYXYQDKC-IPBVOBEMSA-N	-1	0	451.231	7.132	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(OC(C)C)cc2)no1	ZINC000102374162	130124196	/nfs/dbraw/zinc/12/41/96/130124196.db2.gz	ROQMRNFDMAPCIA-MRJHHRETSA-N	-1	0	452.894	5.050	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102482324	130135867	/nfs/dbraw/zinc/13/58/67/130135867.db2.gz	INDOYDFXYSMEEH-YDJIHCHBSA-N	-1	0	499.350	6.369	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102485457	130139587	/nfs/dbraw/zinc/13/95/87/130139587.db2.gz	KYAYDOPDIVHTRA-MRJHHRETSA-N	-1	0	462.477	5.509	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)o1	ZINC000102486764	130141239	/nfs/dbraw/zinc/14/12/39/130141239.db2.gz	DEPNLMWYCZPRPN-MOBKVPTQSA-N	-1	0	476.529	6.087	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)o1	ZINC000102486773	130141262	/nfs/dbraw/zinc/14/12/62/130141262.db2.gz	DEPNLMWYCZPRPN-HOGKFDNTSA-N	-1	0	476.529	6.087	50	30		JKEARM
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1	ZINC000102510202	130164571	/nfs/dbraw/zinc/16/45/71/130164571.db2.gz	FQHNOQHSJFMXDU-UVDRRRQGSA-N	-1	0	484.577	5.856	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1cccs1	ZINC000102513375	130167335	/nfs/dbraw/zinc/16/73/35/130167335.db2.gz	QGPZGHAFCJGCGE-GHNGSUTGSA-N	-1	0	470.934	5.777	50	30		JKEARM
CCCCCCCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c([O-])c2ccccc21	ZINC000102514605	130168245	/nfs/dbraw/zinc/16/82/45/130168245.db2.gz	YTLJXXCJQTUHKH-UHFFFAOYSA-N	-1	0	485.422	6.473	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC	ZINC000102519369	130172330	/nfs/dbraw/zinc/17/23/30/130172330.db2.gz	ALGQIIYHDWOYSK-NHFXJNLRSA-N	-1	0	496.541	5.140	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC	ZINC000102519363	130172414	/nfs/dbraw/zinc/17/24/14/130172414.db2.gz	ALGQIIYHDWOYSK-YDJIHCHBSA-N	-1	0	496.541	5.140	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102522750	130175259	/nfs/dbraw/zinc/17/52/59/130175259.db2.gz	TWKPGJPPIITOPD-WOOAAIBNSA-N	-1	0	466.971	5.946	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000102526635	130179138	/nfs/dbraw/zinc/17/91/38/130179138.db2.gz	ZUJALVCKOPBZQG-JBCNATCCSA-N	-1	0	462.477	5.509	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102529753	130183162	/nfs/dbraw/zinc/18/31/62/130183162.db2.gz	CJQNUILGEOGBDV-NHFXJNLRSA-N	-1	0	457.835	5.985	50	30		JKEARM
COc1ccccc1[C@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000102537187	130192202	/nfs/dbraw/zinc/19/22/02/130192202.db2.gz	HVMURXYJRAHRNB-WOOAAIBNSA-N	-1	0	466.515	5.132	50	30		JKEARM
COc1ccccc1[C@@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000102537179	130192355	/nfs/dbraw/zinc/19/23/55/130192355.db2.gz	HVMURXYJRAHRNB-LFVOPCPISA-N	-1	0	466.515	5.132	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000102540934	130196482	/nfs/dbraw/zinc/19/64/82/130196482.db2.gz	LRVZFYHQJWCEBF-LFVOPCPISA-N	-1	0	489.380	5.702	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccco2)C1=C([O-])c1cccs1	ZINC000102550255	130203351	/nfs/dbraw/zinc/20/33/51/130203351.db2.gz	RUQGEJJSAGMCOD-GROYHEBESA-N	-1	0	481.580	5.111	50	30		JKEARM
O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102555654	130206044	/nfs/dbraw/zinc/20/60/44/130206044.db2.gz	DOBFINKGVSUMLH-WOOAAIBNSA-N	-1	0	472.722	5.317	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2F)cc1	ZINC000102580039	130215874	/nfs/dbraw/zinc/21/58/74/130215874.db2.gz	OAXFLONYJPQQFX-JBCNATCCSA-N	-1	0	471.406	5.479	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2cccc(F)c2)cc1	ZINC000102592715	130218651	/nfs/dbraw/zinc/21/86/51/130218651.db2.gz	ACVNHEDHPRWRMR-MRJHHRETSA-N	-1	0	455.407	5.779	50	30		JKEARM
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1	ZINC000102597086	130219592	/nfs/dbraw/zinc/21/95/92/130219592.db2.gz	WRANLXDVRILPNE-WOOAAIBNSA-N	-1	0	473.268	5.117	50	30		JKEARM
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1	ZINC000102597090	130219659	/nfs/dbraw/zinc/21/96/59/130219659.db2.gz	WRANLXDVRILPNE-LFVOPCPISA-N	-1	0	473.268	5.117	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102611750	130223391	/nfs/dbraw/zinc/22/33/91/130223391.db2.gz	RRIVMHJYIHZOJN-MRJHHRETSA-N	-1	0	482.414	5.548	50	30		JKEARM
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1	ZINC000102678046	130235976	/nfs/dbraw/zinc/23/59/76/130235976.db2.gz	UTLLKIJOEKLOEC-LEQIOXTRSA-N	-1	0	490.581	5.272	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000102696079	130242513	/nfs/dbraw/zinc/24/25/13/130242513.db2.gz	LYWRPIROZQVIQC-MOBKVPTQSA-N	-1	0	474.538	5.477	50	30		JKEARM
CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102701272	130247055	/nfs/dbraw/zinc/24/70/55/130247055.db2.gz	SAOCWMOBKAQDGY-HOGKFDNTSA-N	-1	0	482.920	5.060	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102702059	130248209	/nfs/dbraw/zinc/24/82/09/130248209.db2.gz	CACQRJWFTJPLRV-JBCNATCCSA-N	-1	0	452.894	5.052	50	30		JKEARM
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)c1	ZINC000102799302	130307997	/nfs/dbraw/zinc/30/79/97/130307997.db2.gz	IIHIALKNSYYHDA-MRJHHRETSA-N	-1	0	464.315	5.084	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1cccs1	ZINC000102799846	130309154	/nfs/dbraw/zinc/30/91/54/130309154.db2.gz	AFCIVYJHFAACDO-SELCWUDQSA-N	-1	0	481.486	5.031	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102800172	130309444	/nfs/dbraw/zinc/30/94/44/130309444.db2.gz	UGAQPHLDQMVISM-IBOXJLQUSA-N	-1	0	475.751	5.185	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)o1	ZINC000102859888	130330643	/nfs/dbraw/zinc/33/06/43/130330643.db2.gz	WZDAZACJFSHQKR-AYWGPLOBSA-N	-1	0	456.454	5.303	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1	ZINC000102862261	130333847	/nfs/dbraw/zinc/33/38/47/130333847.db2.gz	UOGNYWGOGLQJFA-NHFXJNLRSA-N	-1	0	462.552	5.301	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102865681	130338205	/nfs/dbraw/zinc/33/82/05/130338205.db2.gz	BTVAOMGLNUGRHS-GHNGSUTGSA-N	-1	0	475.353	5.475	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2cccs2)C1=C([O-])c1ccccc1	ZINC000102867192	130339978	/nfs/dbraw/zinc/33/99/78/130339978.db2.gz	UPIKXDMAVUFQTC-LFVOPCPISA-N	-1	0	491.619	5.518	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2cccs2)C1=C([O-])c1ccccc1	ZINC000102867195	130340793	/nfs/dbraw/zinc/34/07/93/130340793.db2.gz	UPIKXDMAVUFQTC-WOOAAIBNSA-N	-1	0	491.619	5.518	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1	ZINC000102874178	130346213	/nfs/dbraw/zinc/34/62/13/130346213.db2.gz	NHSIRSOFLQRSRK-JBCNATCCSA-N	-1	0	460.511	5.223	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(F)cc3)nc2c(C)c1	ZINC000102875535	130347574	/nfs/dbraw/zinc/34/75/74/130347574.db2.gz	XJUWHFZECYYGEB-HFEWCJDKSA-N	-1	0	458.514	5.679	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000102875629	130347604	/nfs/dbraw/zinc/34/76/04/130347604.db2.gz	QPCUWDLGNHBFEQ-WOOAAIBNSA-N	-1	0	466.515	5.132	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102875428	130347676	/nfs/dbraw/zinc/34/76/76/130347676.db2.gz	MMFFFBPVZRFRQZ-MOBKVPTQSA-N	-1	0	481.335	5.578	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102879222	130354211	/nfs/dbraw/zinc/35/42/11/130354211.db2.gz	SESQIHYRGRFSCT-LFVOPCPISA-N	-1	0	450.516	5.432	50	30		JKEARM
CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102881920	130359446	/nfs/dbraw/zinc/35/94/46/130359446.db2.gz	ZZGWXSUNZWHFTF-JBCNATCCSA-N	-1	0	497.345	5.161	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1	ZINC000102884519	130365707	/nfs/dbraw/zinc/36/57/07/130365707.db2.gz	KYUYANCDKHEPSQ-MRJHHRETSA-N	-1	0	476.941	5.585	50	30		JKEARM
CC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)cc1	ZINC000102920074	130390998	/nfs/dbraw/zinc/39/09/98/130390998.db2.gz	BAKSSEWDWAMFKQ-FAJYDZGRSA-N	-1	0	488.565	5.053	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000102925613	130396122	/nfs/dbraw/zinc/39/61/22/130396122.db2.gz	UVCVKZJKKUSGIP-UYTDBDHRSA-N	-1	0	465.383	5.755	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102927076	130399422	/nfs/dbraw/zinc/39/94/22/130399422.db2.gz	SHHNHUMGWBIWID-MRJHHRETSA-N	-1	0	494.931	5.724	50	30		JKEARM
CC(N=Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1[O-]	ZINC000020414135	518463492	/nfs/dbraw/zinc/46/34/92/518463492.db2.gz	IQOLQMMHODUDEP-AERZKKPOSA-N	-1	0	453.160	5.370	50	30		JKEARM
CC(C)(C)c1ccc(-c2nc3ccc(/N=C/c4cc(Cl)cc(Br)c4[O-])cc3o2)cc1	ZINC000003082909	519009779	/nfs/dbraw/zinc/00/97/79/519009779.db2.gz	BUSYGTQKLKHJAQ-UVHMKAGCSA-N	-1	0	483.793	7.664	50	30		JKEARM
C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC	ZINC000002972701	519012533	/nfs/dbraw/zinc/01/25/33/519012533.db2.gz	NUUWOBQYVUHJLP-JLHYYAGUSA-N	-1	0	463.342	5.238	50	30		JKEARM
C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1	ZINC000020136028	519029332	/nfs/dbraw/zinc/02/93/32/519029332.db2.gz	MLYNSQCWNBVWGX-UHFFFAOYSA-N	-1	0	463.574	5.022	50	30		JKEARM
C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009461227	519046660	/nfs/dbraw/zinc/04/66/60/519046660.db2.gz	BFGUVXDKYAOOGL-NRFANRHFSA-N	-1	0	495.329	5.093	50	30		JKEARM
CC(C)(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000009424601	519047972	/nfs/dbraw/zinc/04/79/72/519047972.db2.gz	OZRYRMPNFHITFC-HHHXNRCGSA-N	-1	0	474.601	5.992	50	30		JKEARM
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1O	ZINC000015821910	519125056	/nfs/dbraw/zinc/12/50/56/519125056.db2.gz	MWTFFLAEERCKID-GXDHUFHOSA-N	-1	0	461.301	5.333	50	30		JKEARM
CC(C)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009042770	519839467	/nfs/dbraw/zinc/83/94/67/519839467.db2.gz	PSOOZGXZICDQBG-OAQYLSRUSA-N	-1	0	462.502	5.935	50	30		JKEARM
CCCCCCCCCCCCCCCCCCSCCNC(=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000033354677	519997132	/nfs/dbraw/zinc/99/71/32/519997132.db2.gz	XFJGJDLLQMPMOQ-UHFFFAOYSA-N	-1	0	494.742	8.025	50	30		JKEARM
CC/N=C1/S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)N1CC	ZINC000033286211	520206924	/nfs/dbraw/zinc/20/69/24/520206924.db2.gz	OHYVUVDGMAXJFB-QLIPUSLZSA-N	-1	0	489.391	5.038	50	30		JKEARM
CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009470732	520254918	/nfs/dbraw/zinc/25/49/18/520254918.db2.gz	OGEAHJQEZLZIOG-HSZRJFAPSA-N	-1	0	464.493	5.474	50	30		JKEARM
CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009411358	520255757	/nfs/dbraw/zinc/25/57/57/520255757.db2.gz	XGCGUXPBAZEMKX-JOCHJYFZSA-N	-1	0	450.491	5.236	50	30		JKEARM
CC1(C)CC2=C(C(=O)C1)[C@@]([N-]c1nc3ccccc3s1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1	ZINC000012402215	520290092	/nfs/dbraw/zinc/29/00/92/520290092.db2.gz	FLCFHMRTDIETEE-QHCPKHFHSA-N	-1	0	489.494	5.838	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009185713	520422390	/nfs/dbraw/zinc/42/23/90/520422390.db2.gz	SPCCHMBZMZUMIX-OAQYLSRUSA-N	-1	0	452.894	5.208	50	30		JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000009357859	520432471	/nfs/dbraw/zinc/43/24/71/520432471.db2.gz	KOOKSVAULNEAMZ-DEOSSOPVSA-N	-1	0	488.496	5.310	50	30		JKEARM
CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000009312617	520467286	/nfs/dbraw/zinc/46/72/86/520467286.db2.gz	GELNRZNFZBEIKG-OAQYLSRUSA-N	-1	0	497.345	5.317	50	30		JKEARM
CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000043443248	520605648	/nfs/dbraw/zinc/60/56/48/520605648.db2.gz	CWRVUMYBNHZJOL-UHFFFAOYSA-N	-1	0	469.188	5.277	50	30		JKEARM
CCOc1cc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1OCc1ccccc1	ZINC000015163030	520644195	/nfs/dbraw/zinc/64/41/95/520644195.db2.gz	JCMODTZLBTYDPZ-VUTHCHCSSA-N	-1	0	487.581	5.611	50	30		JKEARM
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000036201118	520690126	/nfs/dbraw/zinc/69/01/26/520690126.db2.gz	XTFSXWWPJHVECM-UHFFFAOYSA-N	-1	0	455.507	5.099	50	30		JKEARM
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000012411365	520778570	/nfs/dbraw/zinc/77/85/70/520778570.db2.gz	LMDSCQMKUQOMGG-MYUZEXMDSA-N	-1	0	485.540	5.987	50	30		JKEARM
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000016426695	520780000	/nfs/dbraw/zinc/78/00/00/520780000.db2.gz	RXRYAOOHVJUQOQ-BSEYFRJRSA-N	-1	0	477.542	5.740	50	30		JKEARM
CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000009295794	520862939	/nfs/dbraw/zinc/86/29/39/520862939.db2.gz	DADSOXXRPXMJLH-BSGQAHKDSA-N	-1	0	495.782	5.433	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000009045112	520883259	/nfs/dbraw/zinc/88/32/59/520883259.db2.gz	MJWZZGRTXHDYKT-GOSISDBHSA-N	-1	0	485.359	5.087	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2F)cc1	ZINC000009070797	520883689	/nfs/dbraw/zinc/88/36/89/520883689.db2.gz	NWJXJWWCJLDABV-JOCHJYFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	ZINC000009057738	520884825	/nfs/dbraw/zinc/88/48/25/520884825.db2.gz	JYAKOPBUDXSJNY-XMMPIXPASA-N	-1	0	498.560	6.117	50	30		JKEARM
CCCCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000009403598	520897458	/nfs/dbraw/zinc/89/74/58/520897458.db2.gz	VQFNOXPAOLVNJL-QHCPKHFHSA-N	-1	0	480.492	5.093	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(N=Nc2ccccc2)cc1	ZINC000012275669	520898828	/nfs/dbraw/zinc/89/88/28/520898828.db2.gz	LKLLKRJWYFNUDC-JAWDDBLISA-N	-1	0	465.542	6.416	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009333778	521300426	/nfs/dbraw/zinc/30/04/26/521300426.db2.gz	UOLHIKPFKDFHAF-HXUWFJFHSA-N	-1	0	496.997	6.193	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(OC)c3)sc2c1	ZINC000009008254	521300727	/nfs/dbraw/zinc/30/07/27/521300727.db2.gz	PAKCLQUBDBIXTB-NRFANRHFSA-N	-1	0	476.510	5.080	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1	ZINC000009069688	521301420	/nfs/dbraw/zinc/30/14/20/521301420.db2.gz	ZFVWFZBSQJCICK-QFIPXVFZSA-N	-1	0	474.513	5.617	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1	ZINC000009089033	521481821	/nfs/dbraw/zinc/48/18/21/521481821.db2.gz	RNJBIAFCLCRYJK-QFIPXVFZSA-N	-1	0	479.891	5.439	50	30		JKEARM
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1	ZINC000009763364	521520235	/nfs/dbraw/zinc/52/02/35/521520235.db2.gz	NCVRNTYKRZMTFR-JOGXUEJDSA-N	-1	0	466.390	5.296	50	30		JKEARM
CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1	ZINC000009601467	521532591	/nfs/dbraw/zinc/53/25/91/521532591.db2.gz	RKPICXTZSHCQBW-JOGXUEJDSA-N	-1	0	466.390	5.296	50	30		JKEARM
CCOC(=O)c1sc(/N=C/c2cc(Cl)cc(Br)c2[O-])c(C(=O)OCC)c1C	ZINC000004150636	521609518	/nfs/dbraw/zinc/60/95/18/521609518.db2.gz	ISODXGQTHIAPMS-ODCIPOBUSA-N	-1	0	474.760	5.282	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)nc1C	ZINC000009041918	521611595	/nfs/dbraw/zinc/61/15/95/521611595.db2.gz	VGMCPNBTTLUGPI-GOSISDBHSA-N	-1	0	482.945	5.065	50	30		JKEARM
COc1cc(/C=C(\C(=O)C(=O)[O-])c2ccc3ccccc3n2)ccc1OCc1ccc(F)cc1	ZINC000009373237	521922360	/nfs/dbraw/zinc/92/23/60/521922360.db2.gz	GMQUQWJXXZPTHI-STZFKDTASA-N	-1	0	457.457	5.156	50	30		JKEARM
COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(N(C)C)cc2)ccc1OCc1ccccc1	ZINC000009108963	522000707	/nfs/dbraw/zinc/00/07/07/522000707.db2.gz	RACAGRPPZCSNDJ-WGOQTCKBSA-N	-1	0	459.575	5.143	50	30		JKEARM
COc1cc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C	ZINC000009471208	522920438	/nfs/dbraw/zinc/92/04/38/522920438.db2.gz	KJYSMBUGOQUYJO-XMMPIXPASA-N	-1	0	494.519	5.339	50	30		JKEARM
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000015277505	522932218	/nfs/dbraw/zinc/93/22/18/522932218.db2.gz	AIMNKVMKKRXZCZ-NPMABZOXSA-N	-1	0	463.515	5.350	50	30		JKEARM
COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000002067277	523230592	/nfs/dbraw/zinc/23/05/92/523230592.db2.gz	UESIZAHRMWIFAD-BHGWPJFGSA-N	-1	0	482.290	5.939	50	30		JKEARM
COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1COc1ccc(NC(C)=O)cc1	ZINC000009065284	523401432	/nfs/dbraw/zinc/40/14/32/523401432.db2.gz	WLBVWRTYTKULSC-VIZOYTHASA-N	-1	0	467.521	5.988	50	30		JKEARM
COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1OC	ZINC000017918223	523463325	/nfs/dbraw/zinc/46/33/25/523463325.db2.gz	ADFPHTDEOYXLJM-OPEKNORGSA-N	-1	0	462.453	5.364	50	30		JKEARM
COc1ccc(/N=C2\S/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)N2C)cc1	ZINC000015009550	523469687	/nfs/dbraw/zinc/46/96/87/523469687.db2.gz	OLQYDYBJFSYVEK-WTTGCPTKSA-N	-1	0	474.538	5.206	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000009460768	523565720	/nfs/dbraw/zinc/56/57/20/523565720.db2.gz	XOLDECQCZKFBAB-LJQANCHMSA-N	-1	0	459.285	5.081	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000009176595	523567725	/nfs/dbraw/zinc/56/77/25/523567725.db2.gz	YUFKYTIAMTZIDN-OAQYLSRUSA-N	-1	0	498.413	5.405	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000009334277	523567751	/nfs/dbraw/zinc/56/77/51/523567751.db2.gz	NORDDGPBJPMFCK-LJQANCHMSA-N	-1	0	499.932	5.113	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000009122821	523568992	/nfs/dbraw/zinc/56/89/92/523568992.db2.gz	BUCBDPYDZOWXLG-LJQANCHMSA-N	-1	0	489.380	5.858	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(O)c(OC)c2)cc1	ZINC000009379973	523569892	/nfs/dbraw/zinc/56/98/92/523569892.db2.gz	SCVMWBMZUYSEGV-QFIPXVFZSA-N	-1	0	499.441	5.211	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(F)cc2)cc1	ZINC000009271204	523571938	/nfs/dbraw/zinc/57/19/38/523571938.db2.gz	CXAYYHUOIDECIX-QFIPXVFZSA-N	-1	0	490.512	5.236	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000009042536	523572274	/nfs/dbraw/zinc/57/22/74/523572274.db2.gz	UIQZGLNZLVJEKH-NRFANRHFSA-N	-1	0	494.931	5.880	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1	ZINC000009271518	523573256	/nfs/dbraw/zinc/57/32/56/523573256.db2.gz	PRACPJVOBGPCCH-NRFANRHFSA-N	-1	0	478.476	5.366	50	30		JKEARM
CCc1c(C)sc([N-]C(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)c1C#N	ZINC000003671507	523718415	/nfs/dbraw/zinc/71/84/15/523718415.db2.gz	DSGWLNASRGYLPK-UHFFFAOYSA-N	-1	0	453.383	5.293	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000008914064	524060001	/nfs/dbraw/zinc/06/00/01/524060001.db2.gz	UNJGSMILMNEHHS-QFIPXVFZSA-N	-1	0	492.959	6.434	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccccc3F)sc2c1	ZINC000009009175	524060035	/nfs/dbraw/zinc/06/00/35/524060035.db2.gz	KXASEPAKGFEDIK-HXUWFJFHSA-N	-1	0	464.543	5.842	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000009360880	524060458	/nfs/dbraw/zinc/06/04/58/524060458.db2.gz	WOGBZNCGJDZUOT-QFIPXVFZSA-N	-1	0	476.504	5.920	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccccc3F)sc2c1	ZINC000009009176	524060482	/nfs/dbraw/zinc/06/04/82/524060482.db2.gz	KXASEPAKGFEDIK-FQEVSTJZSA-N	-1	0	464.543	5.842	50	30		JKEARM
CCc1ccc2oc(-c3cc(/N=C\c4ccc(OC)c(Br)c4)ccc3[O-])nc2c1	ZINC000003092157	524061019	/nfs/dbraw/zinc/06/10/19/524061019.db2.gz	GBNXAXSAXBTEBT-MXAYSNPKSA-N	-1	0	451.320	6.285	50	30		JKEARM
Cc1ccc2oc(-c3cc(/N=C/c4cc(C)cc(I)c4O)ccc3[O-])nc2c1	ZINC000003193566	524085560	/nfs/dbraw/zinc/08/55/60/524085560.db2.gz	BPUDRTDMCKTORJ-BHGWPJFGSA-N	-1	0	484.293	5.878	50	30		JKEARM
Cc1ccc2oc(-c3ccc(/N=C\c4cc([N+](=O)[O-])cc(Br)c4[O-])cc3)nc2c1	ZINC000033154745	524085808	/nfs/dbraw/zinc/08/58/08/524085808.db2.gz	NVVSLNPGLSHKPS-KSEXSDGBSA-N	-1	0	452.264	5.930	50	30		JKEARM
Cc1ccc2oc(-c3ccc(/N=C/c4cc(C)c(C)c(Br)c4O)cc3[O-])nc2c1	ZINC000003092447	524086414	/nfs/dbraw/zinc/08/64/14/524086414.db2.gz	NMYQIEPJJWBANE-OPEKNORGSA-N	-1	0	451.320	6.344	50	30		JKEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009271215	524108068	/nfs/dbraw/zinc/10/80/68/524108068.db2.gz	PGWNTSGAHWOYJN-OAQYLSRUSA-N	-1	0	494.931	5.880	50	30		JKEARM
COc1cccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])c1	ZINC000000718260	524112368	/nfs/dbraw/zinc/11/23/68/524112368.db2.gz	DYSRQKPJDLJHSR-IIMAJNMQSA-N	-1	0	496.563	5.461	50	30		JKEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009046337	524171019	/nfs/dbraw/zinc/17/10/19/524171019.db2.gz	QBHRDVKFXMTVCG-NRFANRHFSA-N	-1	0	478.476	5.366	50	30		JKEARM
COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009270836	524173971	/nfs/dbraw/zinc/17/39/71/524173971.db2.gz	QAKYTHKGRIMYAJ-IBGZPJMESA-N	-1	0	466.515	5.288	50	30		JKEARM
COc1cccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])c1	ZINC000000718261	524174137	/nfs/dbraw/zinc/17/41/37/524174137.db2.gz	DYSRQKPJDLJHSR-JRPXNJEYSA-N	-1	0	496.563	5.461	50	30		JKEARM
COc1ccc(OC)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009339984	524910121	/nfs/dbraw/zinc/91/01/21/524910121.db2.gz	OPLJEWAVOYZCKB-FQEVSTJZSA-N	-1	0	496.541	5.297	50	30		JKEARM
COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009044027	524911307	/nfs/dbraw/zinc/91/13/07/524911307.db2.gz	VVQIJRQWUDFUPP-NRFANRHFSA-N	-1	0	494.500	5.137	50	30		JKEARM
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000009380584	524918283	/nfs/dbraw/zinc/91/82/83/524918283.db2.gz	SBELFZXIIRHTAT-NRFANRHFSA-N	-1	0	493.313	5.449	50	30		JKEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1	ZINC000009540794	524979078	/nfs/dbraw/zinc/97/90/78/524979078.db2.gz	ZMLKSZNEYDYFGK-WLRWDXFRSA-N	-1	0	487.364	5.556	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000009425057	525049302	/nfs/dbraw/zinc/04/93/02/525049302.db2.gz	BQCWLRFOZXFAGM-GOSISDBHSA-N	-1	0	463.704	5.726	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC	ZINC000009043582	525218406	/nfs/dbraw/zinc/21/84/06/525218406.db2.gz	ZEGHKENOLBQLME-OAQYLSRUSA-N	-1	0	494.500	5.137	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1	ZINC000009008240	525222757	/nfs/dbraw/zinc/22/27/57/525222757.db2.gz	DXHXKGFQTWEATR-JOCHJYFZSA-N	-1	0	490.512	5.236	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009271585	525389719	/nfs/dbraw/zinc/38/97/19/525389719.db2.gz	IIDXJXPKGXFXLU-NRFANRHFSA-N	-1	0	478.476	5.366	50	30		JKEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Br)c3)ccc2O1	ZINC000009331790	525517379	/nfs/dbraw/zinc/51/73/79/525517379.db2.gz	GLSDZWJNAITYHF-CWTRNNRKSA-N	-1	0	497.370	5.012	50	30		JKEARM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1	ZINC000009354789	525615207	/nfs/dbraw/zinc/61/52/07/525615207.db2.gz	HTDIQECEAQBCSE-UHFFFAOYSA-N	-1	0	474.567	5.427	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000009271332	525668671	/nfs/dbraw/zinc/66/86/71/525668671.db2.gz	JVGYVGFDYVCVBG-NRFANRHFSA-N	-1	0	494.931	5.880	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000009240493	525670291	/nfs/dbraw/zinc/67/02/91/525670291.db2.gz	QHTFBGCCBJCSOC-LJQANCHMSA-N	-1	0	493.522	5.058	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000009046301	525670461	/nfs/dbraw/zinc/67/04/61/525670461.db2.gz	PFLMVMKGNJMMGO-NRFANRHFSA-N	-1	0	494.931	5.880	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1	ZINC000009186545	525698083	/nfs/dbraw/zinc/69/80/83/525698083.db2.gz	RUZLJDYFIGWESO-HXUWFJFHSA-N	-1	0	475.482	5.197	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1	ZINC000009301921	525698214	/nfs/dbraw/zinc/69/82/14/525698214.db2.gz	CQIAIKNYFYHNSF-FQEVSTJZSA-N	-1	0	464.930	5.942	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3cccc(F)c3)nc2c(C)c1	ZINC000009275718	525699714	/nfs/dbraw/zinc/69/97/14/525699714.db2.gz	YJBOLGUSMABGMV-JOCHJYFZSA-N	-1	0	476.504	5.974	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)nc2c(C)c1	ZINC000009275720	525699901	/nfs/dbraw/zinc/69/99/01/525699901.db2.gz	YJBOLGUSMABGMV-QFIPXVFZSA-N	-1	0	476.504	5.974	50	30		JKEARM
COc1cccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3o2)c1	ZINC000003066544	525728577	/nfs/dbraw/zinc/72/85/77/525728577.db2.gz	JVMNJKZGMPCERE-OPEKNORGSA-N	-1	0	451.866	6.138	50	30		JKEARM
Cc1c(Cl)cccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1	ZINC000016249985	525759994	/nfs/dbraw/zinc/75/99/94/525759994.db2.gz	YFXGWCLMXRLOOQ-FAJYDZGRSA-N	-1	0	471.973	5.991	50	30		JKEARM
Cc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cccc(C)c4C)c3=O)n2)cc1	ZINC000008398404	525780532	/nfs/dbraw/zinc/78/05/32/525780532.db2.gz	GNALKGRJYNNDED-JVCXMKTPSA-N	-1	0	465.582	5.954	50	30		JKEARM
Cc1ccc(-n2c([N-]S(=O)(=O)c3ccc4ccccc4c3)c(C#N)c3nc4ccccc4nc32)cc1	ZINC000002378239	525902861	/nfs/dbraw/zinc/90/28/61/525902861.db2.gz	MMWVDMDJGMQADY-UHFFFAOYSA-N	-1	0	489.560	5.708	50	30		JKEARM
Cc1c2cc(C)c(C)c(S(=O)(=O)[N-]c3ccc(C#N)cc3)c2oc1C(=O)N1CCCCCC1	ZINC000065010974	525942358	/nfs/dbraw/zinc/94/23/58/525942358.db2.gz	NRWMFLDEJKTREP-UHFFFAOYSA-N	-1	0	465.575	5.047	50	30		JKEARM
Cc1c2cc(C)c(C)c(S(=O)(=O)[N-]c3cccc(C#N)c3)c2oc1C(=O)N1CCCCCC1	ZINC000065010984	525944511	/nfs/dbraw/zinc/94/45/11/525944511.db2.gz	DLEXEFLPXVJUJR-UHFFFAOYSA-N	-1	0	465.575	5.047	50	30		JKEARM
Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000002095880	525971903	/nfs/dbraw/zinc/97/19/03/525971903.db2.gz	CLQMCQMQHGZFRY-CQUHNDBISA-N	-1	0	486.593	6.192	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(F)c2)cc1	ZINC000009177640	526031091	/nfs/dbraw/zinc/03/10/91/526031091.db2.gz	AUVDLXVUCJAGLD-NRFANRHFSA-N	-1	0	462.477	5.666	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)o1	ZINC000009375326	526031895	/nfs/dbraw/zinc/03/18/95/526031895.db2.gz	HRVXJVDXOGDKRT-JOCHJYFZSA-N	-1	0	476.529	6.243	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009065584	526032057	/nfs/dbraw/zinc/03/20/57/526032057.db2.gz	WVPBYRQQPIEMQT-OAQYLSRUSA-N	-1	0	489.484	5.435	50	30		JKEARM
Cc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000009259673	526091986	/nfs/dbraw/zinc/09/19/86/526091986.db2.gz	QMJVQNHKTBHWDF-NDENLUEZSA-N	-1	0	496.386	5.446	50	30		JKEARM
Cc1cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)c(O)c(Br)c1C	ZINC000015134378	526094822	/nfs/dbraw/zinc/09/48/22/526094822.db2.gz	GSXDFFJYHPNSKU-BHGWPJFGSA-N	-1	0	453.361	6.504	50	30		JKEARM
Cc1cc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c([O-])c([N+](=O)[O-])c1	ZINC000003162669	526096646	/nfs/dbraw/zinc/09/66/46/526096646.db2.gz	GFXWFSSYLSOGQX-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
Cc1ccc2nc(-c3cc(/N=C/c4cc(C)cc(I)c4O)ccc3[O-])oc2c1	ZINC000003193568	526240096	/nfs/dbraw/zinc/24/00/96/526240096.db2.gz	IZABYUKJZMIQHD-BHGWPJFGSA-N	-1	0	484.293	5.878	50	30		JKEARM
Cc1ccc2nc(-c3ccc(/N=C/c4cccc(I)c4O)cc3[O-])oc2c1	ZINC000003085015	526240871	/nfs/dbraw/zinc/24/08/71/526240871.db2.gz	NOSQRMOOLGISRV-FOKLQQMPSA-N	-1	0	470.266	5.570	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000009123672	526251977	/nfs/dbraw/zinc/25/19/77/526251977.db2.gz	UDNXHCVVPSGPAK-IBGZPJMESA-N	-1	0	450.516	5.588	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000009008278	526252837	/nfs/dbraw/zinc/25/28/37/526252837.db2.gz	FHFKKAMKYRFHEZ-IBGZPJMESA-N	-1	0	477.523	5.357	50	30		JKEARM
Cc1ccc(C(c2ccc(C)o2)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])cc2)o1	ZINC000004280955	526255527	/nfs/dbraw/zinc/25/55/27/526255527.db2.gz	XUPIXJDMVKKIRD-LGJNPRDNSA-N	-1	0	495.329	6.797	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009271948	526269765	/nfs/dbraw/zinc/26/97/65/526269765.db2.gz	XOGHRXKUUPBKQB-HXUWFJFHSA-N	-1	0	492.280	6.795	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)c(Cl)c2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000009243545	526269935	/nfs/dbraw/zinc/26/99/35/526269935.db2.gz	WHIQZGGXKQPFOX-GOSISDBHSA-N	-1	0	489.336	5.004	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000009272203	526270120	/nfs/dbraw/zinc/27/01/20/526270120.db2.gz	DNKIMDQENDNFNY-FQEVSTJZSA-N	-1	0	486.377	5.536	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccc(F)cc1	ZINC000009375214	526270293	/nfs/dbraw/zinc/27/02/93/526270293.db2.gz	SQJCBPIVPJKIOO-OAQYLSRUSA-N	-1	0	492.459	5.086	50	30		JKEARM
O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1	ZINC000009353830	526270406	/nfs/dbraw/zinc/27/04/06/526270406.db2.gz	KBLUNEDCHWJBDW-FQEVSTJZSA-N	-1	0	479.286	5.140	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(Br)c2cccnc12	ZINC000016671181	526321558	/nfs/dbraw/zinc/32/15/58/526321558.db2.gz	MXZVDJCUTHPMHB-ODCIPOBUSA-N	-1	0	484.973	5.979	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1CN=Nc1ncc(C(F)(F)F)cc1Cl	ZINC000020615375	526322375	/nfs/dbraw/zinc/32/23/75/526322375.db2.gz	ZMDFDZVEEHXGDO-IPBDZQFASA-N	-1	0	473.474	5.430	50	30		JKEARM
O=C([O-])c1cc(-c2ccc(C=NNc3ccc(I)cc3)o2)ccc1Cl	ZINC000016675835	526341109	/nfs/dbraw/zinc/34/11/09/526341109.db2.gz	IBQAKWSQPLLMOX-UFFVCSGVSA-N	-1	0	466.662	5.349	50	30		JKEARM
O=C([O-])c1cc(NN=Cc2cc(Br)ccc2OCc2ccccc2F)ccc1Cl	ZINC000009833648	526348726	/nfs/dbraw/zinc/34/87/26/526348726.db2.gz	FFZJWUOXBXKKBP-GATIEOLUSA-N	-1	0	477.717	5.965	50	30		JKEARM
O=C([O-])c1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1	ZINC000004470974	526360443	/nfs/dbraw/zinc/36/04/43/526360443.db2.gz	GZYUGJCRUVPNRJ-ZQUZUHTASA-N	-1	0	467.550	5.713	50	30		JKEARM
O=C([O-])c1ccc(COc2ccccc2/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1	ZINC000015799065	526368672	/nfs/dbraw/zinc/36/86/72/526368672.db2.gz	BGQQLXKKOPFXIL-NDENLUEZSA-N	-1	0	499.375	6.162	50	30		JKEARM
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2Br)cc1	ZINC000009323367	526369255	/nfs/dbraw/zinc/36/92/55/526369255.db2.gz	YLYQJSZCJOFYNL-UHFFFAOYSA-N	-1	0	463.283	5.189	50	30		JKEARM
Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(-c3cccc4ccccc43)nc3ccccc32)n1	ZINC000013017162	526426248	/nfs/dbraw/zinc/42/62/48/526426248.db2.gz	CGMZDWFBWLUXIO-HSZRJFAPSA-N	-1	0	477.545	5.853	50	30		JKEARM
N#C[C@H](c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccccc2Br)cc1Cl	ZINC000016095863	526510628	/nfs/dbraw/zinc/51/06/28/526510628.db2.gz	WNXMIOUJCYQJGT-QGZVFWFLSA-N	-1	0	461.768	5.559	50	30		JKEARM
N#Cc1c(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)cc([N+](=O)[O-])c2[O-])sc2c1C1CCN2CC1	ZINC000009232926	526516724	/nfs/dbraw/zinc/51/67/24/526516724.db2.gz	NITIONXQJQTXPL-IPPBACCNSA-N	-1	0	488.613	6.149	50	30		JKEARM
N#Cc1c(S[C@@H](C(=O)[O-])c2ccccc2)nc(-c2ccc(Br)cc2)cc1C(F)(F)F	ZINC000008451086	526531315	/nfs/dbraw/zinc/53/13/15/526531315.db2.gz	WWMBEHFXPLFIKW-GOSISDBHSA-N	-1	0	493.304	6.320	50	30		JKEARM
N#Cc1c(S[C@H](C(=O)[O-])c2ccccc2)nc(C23CC4CC(CC(C4)C2)C3)cc1C(F)(F)F	ZINC000008451087	526531444	/nfs/dbraw/zinc/53/14/44/526531444.db2.gz	FMQQBADJKRDHJR-IXQOCIMPSA-N	-1	0	472.532	6.358	50	30		JKEARM
N#Cc1c2c(sc1/N=C\c1cc(Br)cc(Cl)c1[O-])CN(Cc1ccccc1)CC2	ZINC000009934865	526532355	/nfs/dbraw/zinc/53/23/55/526532355.db2.gz	OIGFFOYZOJXOEF-RAWMCFOBSA-N	-1	0	486.822	6.050	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H](c2ccccc2)C1=C([O-])c1ccco1	ZINC000009357889	526824012	/nfs/dbraw/zinc/82/40/12/526824012.db2.gz	MEDDXWZLQCLXMM-LJQANCHMSA-N	-1	0	493.541	5.345	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccco1	ZINC000009066582	526824875	/nfs/dbraw/zinc/82/48/75/526824875.db2.gz	QDJLMTYHBATSHD-GOSISDBHSA-N	-1	0	454.866	5.465	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccco1	ZINC000009123466	526825175	/nfs/dbraw/zinc/82/51/75/526825175.db2.gz	XXXHOULYSRSLEN-SFHVURJKSA-N	-1	0	499.317	5.574	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1cccs1	ZINC000009123647	526833254	/nfs/dbraw/zinc/83/32/54/526833254.db2.gz	HHHGVGHWNZKJNE-SFHVURJKSA-N	-1	0	470.934	5.933	50	30		JKEARM
O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(-c3cccc(Cl)c3)o2)C1=C([O-])c1cccs1	ZINC000001805241	526833952	/nfs/dbraw/zinc/83/39/52/526833952.db2.gz	KJVZLRQOJIRJDE-KRWDZBQOSA-N	-1	0	469.931	5.296	50	30		JKEARM
Cc1sc(-c2nc(-c3cccc(Cl)c3)no2)cc1S(=O)(=O)[N-]c1cccc(C#N)c1	ZINC000046141460	526864197	/nfs/dbraw/zinc/86/41/97/526864197.db2.gz	OXMSLFHUXNAVMO-UHFFFAOYSA-N	-1	0	456.936	5.099	50	30		JKEARM
Cc1sc(-c2nc(-c3cccc(Cl)c3)no2)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1	ZINC000046141457	526864509	/nfs/dbraw/zinc/86/45/09/526864509.db2.gz	NYLWTHDSCPRJDT-UHFFFAOYSA-N	-1	0	456.936	5.099	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cccc2Cl)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000009498166	526947603	/nfs/dbraw/zinc/94/76/03/526947603.db2.gz	MLVXBMQNVQHBEG-LKUDQCMESA-N	-1	0	454.273	5.121	50	30		JKEARM
O=c1c(N=Nc2cc(Cl)ccc2Cl)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000012275805	526947687	/nfs/dbraw/zinc/94/76/87/526947687.db2.gz	DHBNNAKQRUILNC-LKUDQCMESA-N	-1	0	454.273	5.121	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cccc2Cl)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000095215276	526947778	/nfs/dbraw/zinc/94/77/78/526947778.db2.gz	MLVXBMQNVQHBEG-QQTULTPQSA-N	-1	0	454.273	5.121	50	30		JKEARM
O=c1c(N=Nc2ccc(Cl)cc2Cl)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000013574638	526948516	/nfs/dbraw/zinc/94/85/16/526948516.db2.gz	WHHMLSYTMIDHSL-LKUDQCMESA-N	-1	0	454.273	5.121	50	30		JKEARM
O=c1c(N=Nc2ccc(Cl)cc2Cl)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000009434998	526949866	/nfs/dbraw/zinc/94/98/66/526949866.db2.gz	LYBHMEJYHFYHGW-IADYIPOJSA-N	-1	0	492.391	6.336	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Br)c2)sc1C	ZINC000009008402	526962005	/nfs/dbraw/zinc/96/20/05/526962005.db2.gz	PXCXQEBNDCNTOP-GOSISDBHSA-N	-1	0	487.350	5.444	50	30		JKEARM
O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cc(Br)cc(Br)c1[O-]	ZINC000009296701	527042816	/nfs/dbraw/zinc/04/28/16/527042816.db2.gz	DSIPCANHRNNXKV-AWNIVKPZSA-N	-1	0	488.588	5.462	50	30		JKEARM
O=C(Nc1cccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1)c1ccc(Cl)cc1Cl	ZINC000009280163	527323779	/nfs/dbraw/zinc/32/37/79/527323779.db2.gz	ZVWAOHUGHBSCBP-KIBLKLHPSA-N	-1	0	454.140	7.009	50	30		JKEARM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc3oc(-c4ccccc4Cl)nc3c2)c1	ZINC000003162547	527326511	/nfs/dbraw/zinc/32/65/11/527326511.db2.gz	BUMNQTSQLQXQME-AUEPDCJTSA-N	-1	0	472.682	6.275	50	30		JKEARM
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c1[O-]	ZINC000003085177	527327286	/nfs/dbraw/zinc/32/72/86/527327286.db2.gz	WVIGAFWABIZDMO-AUEPDCJTSA-N	-1	0	456.227	5.761	50	30		JKEARM
O=c1oc2ccccc2cc1-c1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1	ZINC000001947809	527498968	/nfs/dbraw/zinc/49/89/68/527498968.db2.gz	XKQXCUITUNMLNI-UXHLAJHPSA-N	-1	0	476.488	6.415	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1ccccc1)C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000018198840	527564518	/nfs/dbraw/zinc/56/45/18/527564518.db2.gz	YTBYQELSLGICKG-BVZFJXPGSA-N	-1	0	481.577	5.899	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1cccs1	ZINC000004450725	527571816	/nfs/dbraw/zinc/57/18/16/527571816.db2.gz	JLYAGVJOKHVVCE-ODCWNRFASA-N	-1	0	462.527	5.107	50	30		JKEARM
O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3F)cc2)C2=C1CCCC2=O	ZINC000016265366	527590594	/nfs/dbraw/zinc/59/05/94/527590594.db2.gz	NBSIWCCBIOGRKQ-UHFFFAOYSA-N	-1	0	489.543	5.293	50	30		JKEARM
O=C([O-])COc1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Cl	ZINC000009259663	527617795	/nfs/dbraw/zinc/61/77/95/527617795.db2.gz	KFMBONZWYFEPGY-AUWJEWJLSA-N	-1	0	457.722	5.002	50	30		JKEARM
O=C([O-])CSC1=N/C(=N/c2ccc(Cl)cc2)C2(CCCCC2)N1c1ccccc1Cl	ZINC000009113640	527621439	/nfs/dbraw/zinc/62/14/39/527621439.db2.gz	ATLOTHQGSVZZMO-LKUDQCMESA-N	-1	0	462.402	6.420	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1	ZINC000102368933	534968887	/nfs/dbraw/zinc/96/88/87/534968887.db2.gz	CEGHKIWCWWHDSH-MOBKVPTQSA-N	-1	0	493.357	5.258	50	30		JKEARM
CCCCCCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c([O-])c2ccccc21	ZINC000102489254	534985572	/nfs/dbraw/zinc/98/55/72/534985572.db2.gz	CNWJRZUEYFRZRX-UHFFFAOYSA-N	-1	0	456.564	5.168	50	30		JKEARM
CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102561911	535093882	/nfs/dbraw/zinc/09/38/82/535093882.db2.gz	VZJCYIUUBWVNQL-MOBKVPTQSA-N	-1	0	450.491	5.080	50	30		JKEARM
CCCCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102888581	535327249	/nfs/dbraw/zinc/32/72/49/535327249.db2.gz	KOHNINSXVPULCW-AYWGPLOBSA-N	-1	0	496.947	5.450	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1	ZINC000102883322	535441838	/nfs/dbraw/zinc/44/18/38/535441838.db2.gz	JRQPSFZTOJLFAJ-HOGKFDNTSA-N	-1	0	474.513	5.460	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102504649	535442036	/nfs/dbraw/zinc/44/20/36/535442036.db2.gz	NPVMFEDXJCIAQE-MOBKVPTQSA-N	-1	0	492.503	5.600	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102925643	535442545	/nfs/dbraw/zinc/44/25/45/535442545.db2.gz	KSNNMKPGAHWPAR-NHFXJNLRSA-N	-1	0	496.997	6.036	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000102878237	535442586	/nfs/dbraw/zinc/44/25/86/535442586.db2.gz	DLVDOIJMYZELCM-YDJIHCHBSA-N	-1	0	464.474	5.053	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000102536654	535442626	/nfs/dbraw/zinc/44/26/26/535442626.db2.gz	BSFWZNYDIAZZIJ-JBCNATCCSA-N	-1	0	494.956	5.876	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3cccc(OC)c3)sc2c1	ZINC000102533907	535442638	/nfs/dbraw/zinc/44/26/38/535442638.db2.gz	ZESMLWLRBZFBDD-HOGKFDNTSA-N	-1	0	490.537	5.231	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102500651	535442654	/nfs/dbraw/zinc/44/26/54/535442654.db2.gz	UHMWXDXZZPKRCO-JBCNATCCSA-N	-1	0	478.501	5.362	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000102927091	535442771	/nfs/dbraw/zinc/44/27/71/535442771.db2.gz	FNSUSEHEZUASNP-MOBKVPTQSA-N	-1	0	492.503	5.600	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1	ZINC000102802998	535829468	/nfs/dbraw/zinc/82/94/68/535829468.db2.gz	UCFCCAKXGIBIFM-MOBKVPTQSA-N	-1	0	490.537	5.095	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cc(OC)ccc3OC)sc2c1	ZINC000102802997	535829491	/nfs/dbraw/zinc/82/94/91/535829491.db2.gz	UCFCCAKXGIBIFM-HOGKFDNTSA-N	-1	0	490.537	5.095	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102728531	535829580	/nfs/dbraw/zinc/82/95/80/535829580.db2.gz	KLXJHGVNGACYAP-HOGKFDNTSA-N	-1	0	492.959	6.278	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccco3)sc2c1	ZINC000102704671	535829807	/nfs/dbraw/zinc/82/98/07/535829807.db2.gz	WEPMZSRESPLYFI-YDJIHCHBSA-N	-1	0	464.930	5.731	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C)o3)sc2c1	ZINC000102708302	535830264	/nfs/dbraw/zinc/83/02/64/535830264.db2.gz	AKMRNANUNDJVRY-MRJHHRETSA-N	-1	0	478.957	6.040	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(OC)cc3)sc2c1	ZINC000102804162	535830464	/nfs/dbraw/zinc/83/04/64/535830464.db2.gz	RXNUXSQIOBXYHG-MRJHHRETSA-N	-1	0	460.511	5.087	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102698305	535830807	/nfs/dbraw/zinc/83/08/07/535830807.db2.gz	WJDPBAKBMRZRJI-NHFXJNLRSA-N	-1	0	464.930	5.731	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1	ZINC000102711101	535830958	/nfs/dbraw/zinc/83/09/58/535830958.db2.gz	JVAHFOBQCCORCJ-HOGKFDNTSA-N	-1	0	490.537	5.095	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000102706010	535832095	/nfs/dbraw/zinc/83/20/95/535832095.db2.gz	KREPGZNTBVIJMY-YDJIHCHBSA-N	-1	0	491.550	5.455	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102532846	536568292	/nfs/dbraw/zinc/56/82/92/536568292.db2.gz	FZODMKXOSKYFPZ-HOGKFDNTSA-N	-1	0	490.512	5.079	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102878908	536569488	/nfs/dbraw/zinc/56/94/88/536569488.db2.gz	NIDPPYMVSARSGL-JBCNATCCSA-N	-1	0	478.476	5.209	50	30		JKEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000102600141	536659281	/nfs/dbraw/zinc/65/92/81/536659281.db2.gz	SHSAUIYMECMOII-MRJHHRETSA-N	-1	0	498.760	5.737	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccccc3F)sc2c1	ZINC000102879354	537055198	/nfs/dbraw/zinc/05/51/98/537055198.db2.gz	VNMNXDFBOYJOIY-LFVOPCPISA-N	-1	0	466.515	5.132	50	30		JKEARM
O=C([O-])C[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1	ZINC000000704225	553762978	/nfs/dbraw/zinc/76/29/78/553762978.db2.gz	VMGNIBOYGUIGBR-YKSBVNFPSA-N	-1	0	475.928	5.177	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc(O)c(C(=O)[O-])c2)o1	ZINC000000712075	553767020	/nfs/dbraw/zinc/76/70/20/553767020.db2.gz	OEGFTYGBWOOLPR-NDEPHWFRSA-N	-1	0	479.532	6.813	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(OCc3ccccc3)c2)o1	ZINC000001019963	553900441	/nfs/dbraw/zinc/90/04/41/553900441.db2.gz	YOVAPQGBWMROTD-JOCHJYFZSA-N	-1	0	472.522	5.406	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1c(-c2ccco2)nc2ccccn21	ZINC000001021814	553900552	/nfs/dbraw/zinc/90/05/52/553900552.db2.gz	QLMIBXZXSGXWNT-UFFVCSGVSA-N	-1	0	461.113	5.576	50	30		JKEARM
COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nc(C)c(C)s4)[C@@H]3c3ccccc3F)oc21	ZINC000001052664	553901880	/nfs/dbraw/zinc/90/18/80/553901880.db2.gz	PKRXDLQLYPMUFI-HXUWFJFHSA-N	-1	0	478.501	5.437	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccc(Cl)c2)s1	ZINC000001154066	553917887	/nfs/dbraw/zinc/91/78/87/553917887.db2.gz	MXDWAPTXFLNFDU-IBGZPJMESA-N	-1	0	469.950	5.070	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc3ccccc32)s1	ZINC000001166094	553920413	/nfs/dbraw/zinc/92/04/13/553920413.db2.gz	LOUQHTOJBDPKQE-FQEVSTJZSA-N	-1	0	461.930	5.436	50	30		JKEARM
Cc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@@H]3c3ccc(C)cc3)C2)cc1	ZINC000001409024	553966402	/nfs/dbraw/zinc/96/64/02/553966402.db2.gz	PXELCBLMZRZSRH-GTYOFVGBSA-N	-1	0	494.591	6.069	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)no1	ZINC000001413393	553967639	/nfs/dbraw/zinc/96/76/39/553967639.db2.gz	CHLWXJSAMDPHEA-HXUWFJFHSA-N	-1	0	454.885	5.548	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000001451993	553974194	/nfs/dbraw/zinc/97/41/94/553974194.db2.gz	QGCCUYRCBAQVSE-OAQYLSRUSA-N	-1	0	478.957	6.196	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000001477211	553976833	/nfs/dbraw/zinc/97/68/33/553976833.db2.gz	IMCWNFMXBJNHDF-FQEVSTJZSA-N	-1	0	475.551	5.483	50	30		JKEARM
COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc(Br)cc(Cl)c1[O-]	ZINC000001885048	554000786	/nfs/dbraw/zinc/00/07/86/554000786.db2.gz	UCRKTAXJKBKNPK-OPEKNORGSA-N	-1	0	471.738	6.684	50	30		JKEARM
CC(C)(C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4[O-])cc3)nc2c1	ZINC000001921015	554004982	/nfs/dbraw/zinc/00/49/82/554004982.db2.gz	LKTWRDOLRIWHTL-UVHMKAGCSA-N	-1	0	483.793	7.664	50	30		JKEARM
Cc1ccccc1-c1nc2cc(/N=C/c3cc(Cc4ccccc4)cc([N+](=O)[O-])c3[O-])ccc2o1	ZINC000001947800	554006101	/nfs/dbraw/zinc/00/61/01/554006101.db2.gz	DZSCKOOYDHMHII-STBIYBPSSA-N	-1	0	463.493	6.758	50	30		JKEARM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1[O-]	ZINC000001955229	554007706	/nfs/dbraw/zinc/00/77/06/554007706.db2.gz	LBYHIBJASLSVMW-OPEKNORGSA-N	-1	0	455.829	6.050	50	30		JKEARM
COc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4cc(C)ccc4o3)ccc2Br)c1[O-]	ZINC000001958190	554007976	/nfs/dbraw/zinc/00/79/76/554007976.db2.gz	JHSSKRHASYTEGE-BHGWPJFGSA-N	-1	0	482.290	5.939	50	30		JKEARM
Cc1ccc2oc(-c3ccc(C)c(/N=C/c4cc(Cc5ccccc5)cc([N+](=O)[O-])c4[O-])c3)nc2c1	ZINC000002056848	554014272	/nfs/dbraw/zinc/01/42/72/554014272.db2.gz	CKKUJXKOYNIKFF-OCSSWDANSA-N	-1	0	477.520	7.067	50	30		JKEARM
CCOC(=O)c1c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])sc2c1CCCC2	ZINC000002062611	554018402	/nfs/dbraw/zinc/01/84/02/554018402.db2.gz	LLCBKVMRFFPLKM-CVKSISIWSA-N	-1	0	464.543	5.759	50	30		JKEARM
COc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000002156406	554072542	/nfs/dbraw/zinc/07/25/42/554072542.db2.gz	HTEXPSIJBUCMGW-LPYMAVHISA-N	-1	0	494.956	5.517	50	30		JKEARM
COc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)N2C)cc1	ZINC000002175072	554077318	/nfs/dbraw/zinc/07/73/18/554077318.db2.gz	RTOUJLKOAOBQCU-ROIOHNFESA-N	-1	0	468.918	5.541	50	30		JKEARM
O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])S/C(=N/c2ccccc2)N1c1ccccc1	ZINC000002187872	554083985	/nfs/dbraw/zinc/08/39/85/554083985.db2.gz	KVMFLRITPRBMQY-QLIPUSLZSA-N	-1	0	496.342	5.872	50	30		JKEARM
O=C(CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2s1)Nc1ccccc1F	ZINC000002188230	554084196	/nfs/dbraw/zinc/08/41/96/554084196.db2.gz	ZONPAXZJFODFIZ-BHGWPJFGSA-N	-1	0	482.518	5.531	50	30		JKEARM
CCCCCCCn1c2ccccc2nc1/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000002267588	554125547	/nfs/dbraw/zinc/12/55/47/554125547.db2.gz	YPTFDVWJERENBF-ZVHZXABRSA-N	-1	0	493.243	6.988	50	30		JKEARM
N#Cc1c2nc3ccccc3nc2n(CCc2ccccc2)c1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000002284921	554132632	/nfs/dbraw/zinc/13/26/32/554132632.db2.gz	GMAAQMLHAVYCDH-UHFFFAOYSA-N	-1	0	487.972	5.153	50	30		JKEARM
[O-]c1c(Br)cc2oc3c(c2c1/C=N/c1ccc(I)cc1)CCCC3	ZINC000002295500	554137433	/nfs/dbraw/zinc/13/74/33/554137433.db2.gz	BVRVHPBQSSGXAJ-LSHDLFTRSA-N	-1	0	496.142	6.135	50	30		JKEARM
CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O	ZINC000002295257	554137530	/nfs/dbraw/zinc/13/75/30/554137530.db2.gz	PRDOODGWHBSCFC-KGENOOAVSA-N	-1	0	498.608	5.339	50	30		JKEARM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1	ZINC000002304060	554140725	/nfs/dbraw/zinc/14/07/25/554140725.db2.gz	HVKBIMUHRSMQJI-ZVHZXABRSA-N	-1	0	460.493	5.376	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2	ZINC000002359853	554165422	/nfs/dbraw/zinc/16/54/22/554165422.db2.gz	YAKXNSXYGGZHMS-UHFFFAOYSA-N	-1	0	461.431	5.090	50	30		JKEARM
O=C([O-])c1ccc(COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Cl)cc1	ZINC000002486824	554226773	/nfs/dbraw/zinc/22/67/73/554226773.db2.gz	UNOKOFWCYWMXJY-UHFFFAOYSA-N	-1	0	478.928	5.745	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000002501861	554229618	/nfs/dbraw/zinc/22/96/18/554229618.db2.gz	CQXFEXYVQLLLEB-JOCHJYFZSA-N	-1	0	469.522	5.422	50	30		JKEARM
COC(=O)c1c(/N=C/c2cc(I)cc(C)c2O)sc2c1CC[C@H](C)C2	ZINC000002744281	554322978	/nfs/dbraw/zinc/32/29/78/554322978.db2.gz	KWXCAVGUOFWIRR-LUKZVCJISA-N	-1	0	469.344	5.029	50	30		JKEARM
O=C([N-]c1c(F)c(F)cc(F)c1F)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1	ZINC000002779569	554341410	/nfs/dbraw/zinc/34/14/10/554341410.db2.gz	HFAAMJSGKPZHDY-UHFFFAOYSA-N	-1	0	460.334	5.285	50	30		JKEARM
COc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc1COc1ccc(C(C)(C)C)cc1	ZINC000002791937	554347504	/nfs/dbraw/zinc/34/75/04/554347504.db2.gz	WQCLHCWAEXNSDA-RPPGKUMJSA-N	-1	0	464.513	5.353	50	30		JKEARM
O=c1c2ccccc2[n-]c(=S)n1N=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	ZINC000002820241	554364553	/nfs/dbraw/zinc/36/45/53/554364553.db2.gz	ZEMGYHSVFJCEMM-VULFUBBASA-N	-1	0	457.946	5.074	50	30		JKEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F	ZINC000002871632	554395938	/nfs/dbraw/zinc/39/59/38/554395938.db2.gz	UJLFDFZLCUBRPU-UHFFFAOYSA-N	-1	0	483.334	5.925	50	30		JKEARM
Cc1ccc(S(=O)(=O)[N-]c2c(C#N)c3nc4ccccc4nc3n2[C@@H](C)c2ccccc2)cc1	ZINC000006101676	554505382	/nfs/dbraw/zinc/50/53/82/554505382.db2.gz	RTTVWSABKDOCDY-SFHVURJKSA-N	-1	0	467.554	5.175	50	30		JKEARM
O=C([N-]S(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	ZINC000006235193	554520387	/nfs/dbraw/zinc/52/03/87/554520387.db2.gz	FLKOUPIPNWDDKQ-UHFFFAOYSA-N	-1	0	473.790	5.887	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000006445664	554539898	/nfs/dbraw/zinc/53/98/98/554539898.db2.gz	PHWPZHFHTVPQBC-FQEVSTJZSA-N	-1	0	452.825	5.170	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccc(F)c1	ZINC000006473995	554543851	/nfs/dbraw/zinc/54/38/51/554543851.db2.gz	YQDKGDBGLROBBO-WRONEBCDSA-N	-1	0	484.527	5.591	50	30		JKEARM
O=c1c(N=Nc2ccc(Oc3ccccc3)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000008398155	554573062	/nfs/dbraw/zinc/57/30/62/554573062.db2.gz	XBAVGYGYZRJKEK-WCTVFOPTSA-N	-1	0	477.480	5.606	50	30		JKEARM
O=C([N-]C(c1c2ccccc2[nH]c1-c1ccccc1)(C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000008398844	554573757	/nfs/dbraw/zinc/57/37/57/554573757.db2.gz	KQGGQTWDYHBSJU-UHFFFAOYSA-N	-1	0	454.292	5.833	50	30		JKEARM
COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)S/C1=N\c1ccccc1	ZINC000008400683	554575954	/nfs/dbraw/zinc/57/59/54/554575954.db2.gz	BKEMRAJZDHCJFJ-ZHUSSGSBSA-N	-1	0	482.945	5.549	50	30		JKEARM
COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000008435544	554587601	/nfs/dbraw/zinc/58/76/01/554587601.db2.gz	HYJAMCWRAAFXCT-FOKLQQMPSA-N	-1	0	468.263	5.630	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008741083	554643602	/nfs/dbraw/zinc/64/36/02/554643602.db2.gz	NGYRPAMFBRKLDS-FQEVSTJZSA-N	-1	0	464.930	5.888	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000008743523	554646230	/nfs/dbraw/zinc/64/62/30/554646230.db2.gz	WWMFGKMTHKXICA-NRFANRHFSA-N	-1	0	487.339	5.860	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1Cl	ZINC000008836661	554736757	/nfs/dbraw/zinc/73/67/57/554736757.db2.gz	JHNDYXWIRPICLT-QGZVFWFLSA-N	-1	0	460.964	5.266	50	30		JKEARM
Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccnc2)cc1Br	ZINC000008846432	554744935	/nfs/dbraw/zinc/74/49/35/554744935.db2.gz	AZJVCTMBIYLVPF-FQEVSTJZSA-N	-1	0	483.749	5.589	50	30		JKEARM
COc1cccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1OCC(=O)[O-]	ZINC000008855030	554750545	/nfs/dbraw/zinc/75/05/45/554750545.db2.gz	XPOXJZORNISIBY-SANMLTNESA-N	-1	0	457.526	5.621	50	30		JKEARM
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O[C@H](C)C(=O)[O-]	ZINC000008855076	554750758	/nfs/dbraw/zinc/75/07/58/554750758.db2.gz	MVQJAKADNXIHCW-JWIGPWBQSA-N	-1	0	471.553	6.010	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000008857931	554754587	/nfs/dbraw/zinc/75/45/87/554754587.db2.gz	VEICUIFIDYEJMS-JOCHJYFZSA-N	-1	0	493.357	5.416	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000008892356	554780688	/nfs/dbraw/zinc/78/06/88/554780688.db2.gz	LZPVIBGDYCQTBH-HXUWFJFHSA-N	-1	0	486.724	6.025	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000008894254	554783206	/nfs/dbraw/zinc/78/32/06/554783206.db2.gz	XVSCYWGVVYWNQM-HXUWFJFHSA-N	-1	0	475.482	5.143	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000008894320	554783303	/nfs/dbraw/zinc/78/33/03/554783303.db2.gz	OOMIDMCECYYQMF-HSZRJFAPSA-N	-1	0	488.565	6.023	50	30		JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000008894323	554783336	/nfs/dbraw/zinc/78/33/36/554783336.db2.gz	OOMIDMCECYYQMF-QHCPKHFHSA-N	-1	0	488.565	6.023	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008894357	554783434	/nfs/dbraw/zinc/78/34/34/554783434.db2.gz	QEBHRPUMGBCMJQ-QFIPXVFZSA-N	-1	0	492.959	6.434	50	30		JKEARM
CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000008896133	554785613	/nfs/dbraw/zinc/78/56/13/554785613.db2.gz	QZWQUKXAAVRZSE-QFIPXVFZSA-N	-1	0	482.920	5.217	50	30		JKEARM
CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000008896128	554785662	/nfs/dbraw/zinc/78/56/62/554785662.db2.gz	QZWQUKXAAVRZSE-JOCHJYFZSA-N	-1	0	482.920	5.217	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000008896096	554785667	/nfs/dbraw/zinc/78/56/67/554785667.db2.gz	RWEJZPWAXXADQP-OAQYLSRUSA-N	-1	0	452.894	5.208	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000008896099	554785684	/nfs/dbraw/zinc/78/56/84/554785684.db2.gz	RWEJZPWAXXADQP-NRFANRHFSA-N	-1	0	452.894	5.208	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000008914063	554807068	/nfs/dbraw/zinc/80/70/68/554807068.db2.gz	UNJGSMILMNEHHS-JOCHJYFZSA-N	-1	0	492.959	6.434	50	30		JKEARM
C=CCSc1ncc(Cl)c(C(=O)[N-]c2c3ccccc3oc2C(=O)Nc2cccc(C)c2)n1	ZINC000008916261	554810491	/nfs/dbraw/zinc/81/04/91/554810491.db2.gz	DILZXMYHQJUIEW-UHFFFAOYSA-N	-1	0	478.961	5.967	50	30		JKEARM
COc1ccccc1CN=Nc1cc(C)nc(-c2cc(Br)cc(Br)c2[O-])n1	ZINC000008935064	554829921	/nfs/dbraw/zinc/82/99/21/554829921.db2.gz	AISZGWKSMPGMBO-LSHDLFTRSA-N	-1	0	492.171	5.137	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000008973725	554844975	/nfs/dbraw/zinc/84/49/75/554844975.db2.gz	VGUNRKUVEOIIIR-OAQYLSRUSA-N	-1	0	478.932	6.180	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(OC)cc3)sc2c1	ZINC000008973832	554845273	/nfs/dbraw/zinc/84/52/73/554845273.db2.gz	KUOUBYSAXIBWCL-OAQYLSRUSA-N	-1	0	476.510	5.080	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000008973750	554845289	/nfs/dbraw/zinc/84/52/89/554845289.db2.gz	QNHCTNDWLGXWTL-HXUWFJFHSA-N	-1	0	464.905	5.872	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000008987336	554849874	/nfs/dbraw/zinc/84/98/74/554849874.db2.gz	MTJNPRASSNVLJH-FQEVSTJZSA-N	-1	0	464.905	5.872	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1	ZINC000008988069	554850419	/nfs/dbraw/zinc/85/04/19/554850419.db2.gz	MSYDUEXKRMCRIQ-NRFANRHFSA-N	-1	0	476.941	5.741	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008996635	554857610	/nfs/dbraw/zinc/85/76/10/554857610.db2.gz	VPQUNQWBVQVPDE-HXUWFJFHSA-N	-1	0	473.312	5.471	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000008997026	554858583	/nfs/dbraw/zinc/85/85/83/554858583.db2.gz	FHHMBBAAUGGISM-OAQYLSRUSA-N	-1	0	495.329	5.093	50	30		JKEARM
C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(Oc2ccccc2)cc1	ZINC000009042076	554869224	/nfs/dbraw/zinc/86/92/24/554869224.db2.gz	ARNYQEODVXGYAO-KRWDZBQOSA-N	-1	0	468.538	5.220	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(OC)c3)sc2c1	ZINC000009270326	555044572	/nfs/dbraw/zinc/04/45/72/555044572.db2.gz	GNYXBVDHCDDDMU-NRFANRHFSA-N	-1	0	492.578	5.548	50	30		JKEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Br)cc3)ccc2O1	ZINC000009324674	555097282	/nfs/dbraw/zinc/09/72/82/555097282.db2.gz	YRPJLPAOBXMXFF-HXPMCKFVSA-N	-1	0	497.370	5.012	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2	ZINC000009335100	555102492	/nfs/dbraw/zinc/10/24/92/555102492.db2.gz	SGXYDSLFQLQRJP-UHFFFAOYSA-N	-1	0	461.431	5.551	50	30		JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009461633	555229467	/nfs/dbraw/zinc/22/94/67/555229467.db2.gz	LFWSAMPENLOPQA-QHCPKHFHSA-N	-1	0	458.470	5.301	50	30		JKEARM
Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc32)n1	ZINC000009634043	555338553	/nfs/dbraw/zinc/33/85/53/555338553.db2.gz	NRQUKSFNMIQVBC-HNNXBMFYSA-N	-1	0	467.959	5.415	50	30		JKEARM
CC1(C)[C@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000013370793	555392073	/nfs/dbraw/zinc/39/20/73/555392073.db2.gz	MPDGHEJMBKOTSU-LBWPLNRGSA-N	-1	0	470.694	6.413	50	30	biogenic	JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(OC)c3)sc2c1	ZINC000013549015	555490763	/nfs/dbraw/zinc/49/07/63/555490763.db2.gz	WHQSBGJRJMAKAH-NRFANRHFSA-N	-1	0	460.511	5.243	50	30		JKEARM
Cc1cc(-c2ccc(/C=C3\S/C(=N\c4ccc(Cl)c(C(=O)[O-])c4)NC3=O)o2)c([N+](=O)[O-])cc1C	ZINC000013549354	555490822	/nfs/dbraw/zinc/49/08/22/555490822.db2.gz	RTHRCOIONCZINZ-JMIUGGIZSA-N	-1	0	497.916	5.715	50	30	in-vitro	JKEARM
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-]	ZINC000019848464	555509860	/nfs/dbraw/zinc/50/98/60/555509860.db2.gz	ALVDXQKOAUSYES-SXBQZSJRSA-N	-1	0	491.931	5.942	50	30		JKEARM
O=c1c(N=Nc2cccc(Cl)c2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000013573854	555512050	/nfs/dbraw/zinc/51/20/50/555512050.db2.gz	GMXIVUNZXLFNGR-XAYXJRQQSA-N	-1	0	457.946	5.683	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(Cl)c(Cl)c1	ZINC000013576794	555516137	/nfs/dbraw/zinc/51/61/37/555516137.db2.gz	YIEOEYYJMKVDHF-ULJHMMPZSA-N	-1	0	475.317	5.216	50	30		JKEARM
S=c1[n-]nc(-c2ccncc2)n1N=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	ZINC000013658323	555555490	/nfs/dbraw/zinc/55/54/90/555555490.db2.gz	VIPPXOKBHLPGHE-VULFUBBASA-N	-1	0	457.950	5.391	50	30		JKEARM
COc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)N2C)cc1	ZINC000013715025	555592709	/nfs/dbraw/zinc/59/27/09/555592709.db2.gz	RTOUJLKOAOBQCU-FTTVTTNZSA-N	-1	0	468.918	5.541	50	30		JKEARM
[O-]c1c(Br)cc2oc3c(c2c1/C=N/N(c1ccccc1)c1ccccc1)CCCC3	ZINC000013773760	555615245	/nfs/dbraw/zinc/61/52/45/555615245.db2.gz	YRNDUJIZVXJJJM-JVWAILMASA-N	-1	0	461.359	6.952	50	30		JKEARM
Cc1ccc(-c2nc(C#N)c([N-]N=C3c4ccccc4N(Cc4ccc(Cl)cc4)C3=O)o2)cc1	ZINC000013800262	555621063	/nfs/dbraw/zinc/62/10/63/555621063.db2.gz	MDKJVUBMIWKSOL-WMMMYUQOSA-N	-1	0	467.916	5.538	50	30		JKEARM
O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1cc(Br)c([O-])c([N+](=O)[O-])c1	ZINC000013880927	555639440	/nfs/dbraw/zinc/63/94/40/555639440.db2.gz	KSUTUKXGSBAPFZ-WUXMJOGZSA-N	-1	0	489.134	5.261	50	30		JKEARM
Cc1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1	ZINC000013899442	555645745	/nfs/dbraw/zinc/64/57/45/555645745.db2.gz	IZJABCMRIBEIHY-NFFVHWSESA-N	-1	0	482.525	5.246	50	30		JKEARM
COc1ccc(-c2cnc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(Cl)cc4)c3=O)s2)cc1	ZINC000013940536	555651223	/nfs/dbraw/zinc/65/12/23/555651223.db2.gz	GJVUBKYWBBAIHE-FAJYDZGRSA-N	-1	0	487.972	5.691	50	30		JKEARM
Cc1[n-]n(-c2ncc(-c3ccc(Br)cc3)s2)c(=O)c1N=Nc1cc(Cl)ccc1C	ZINC000013940639	555651501	/nfs/dbraw/zinc/65/15/01/555651501.db2.gz	DLNRSEKFWFQWSD-BWAHOGKJSA-N	-1	0	488.798	5.725	50	30		JKEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000020130189	555655875	/nfs/dbraw/zinc/65/58/75/555655875.db2.gz	LJLBJUHROKUOIS-HXUWFJFHSA-N	-1	0	462.329	5.217	50	30		JKEARM
COc1ccc(S(=O)(=O)[N-]c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC	ZINC000011859863	555839207	/nfs/dbraw/zinc/83/92/07/555839207.db2.gz	RGDMNELENJAYHP-UHFFFAOYSA-N	-1	0	460.511	5.303	50	30		JKEARM
O=C([O-])C(=O)/C(=C\c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc2ccccc2n1	ZINC000012529993	556000016	/nfs/dbraw/zinc/00/00/16/556000016.db2.gz	XOQCYKPIDKTUFB-UYRXBGFRSA-N	-1	0	458.401	5.269	50	30		JKEARM
N#Cc1c(=O)[n-]c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc1-c1ccccc1	ZINC000015831961	556017689	/nfs/dbraw/zinc/01/76/89/556017689.db2.gz	GURWMZDMFXHUEO-UHFFFAOYSA-N	-1	0	464.856	5.124	50	30		JKEARM
Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)cc1Cl	ZINC000015859824	556031334	/nfs/dbraw/zinc/03/13/34/556031334.db2.gz	QZXLABFQFVQTSW-GFCCVEGCSA-N	-1	0	459.358	5.455	50	30		JKEARM
CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(OCc3ccccc3)c2)c1	ZINC000017015941	556204626	/nfs/dbraw/zinc/20/46/26/556204626.db2.gz	YGUCHPFPHNQYOL-WGOQTCKBSA-N	-1	0	460.559	5.476	50	30		JKEARM
CCOC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2[O-])sc2c1CCCC2	ZINC000017730044	556265195	/nfs/dbraw/zinc/26/51/95/556265195.db2.gz	DJYVACVVCWVZQO-ZVBGSRNCSA-N	-1	0	487.213	5.785	50	30		JKEARM
O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(Cl)cc2Cl)C1=C([O-])c1ccc(Cl)cc1	ZINC000027023706	556271625	/nfs/dbraw/zinc/27/16/25/556271625.db2.gz	VRAWRPQQRSANTI-IBGZPJMESA-N	-1	0	459.716	5.825	50	30		JKEARM
Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000027468857	556278995	/nfs/dbraw/zinc/27/89/95/556278995.db2.gz	UEUIUUJSYSXEPK-LGJNPRDNSA-N	-1	0	469.379	6.590	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(C)c(Br)c1	ZINC000027497357	556280855	/nfs/dbraw/zinc/28/08/55/556280855.db2.gz	PGLGEQIGAUJYDR-NCELDCMTSA-N	-1	0	468.380	5.380	50	30		JKEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(Br)cc1	ZINC000027551463	556296450	/nfs/dbraw/zinc/29/64/50/556296450.db2.gz	LEXVFXFLIYBTEK-VOCPSOEZSA-N	-1	0	498.373	5.072	50	30		JKEARM
Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1ccc(OCC(=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	ZINC000018196112	556303098	/nfs/dbraw/zinc/30/30/98/556303098.db2.gz	IISITXXVMKBTPE-RUZDIDTESA-N	-1	0	471.557	5.153	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1cccs1)C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000018198549	556305526	/nfs/dbraw/zinc/30/55/26/556305526.db2.gz	FECYZOVSEGJATI-IZHWHUGBSA-N	-1	0	487.606	5.960	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1cccs1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	ZINC000018198551	556305628	/nfs/dbraw/zinc/30/56/28/556305628.db2.gz	FECYZOVSEGJATI-MYYSRTQBSA-N	-1	0	487.606	5.960	50	30		JKEARM
N#CC(C#N)[C@H](c1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1)c1ccccc1	ZINC000018322620	556319343	/nfs/dbraw/zinc/31/93/43/556319343.db2.gz	GKTZEURUUFGISS-RPBOFIJWSA-N	-1	0	473.561	5.624	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	ZINC000028360087	556332292	/nfs/dbraw/zinc/33/22/92/556332292.db2.gz	ACWNTJJUZAIOLW-GJMLBOISSA-N	-1	0	498.748	7.660	50	30	biogenic	JKEARM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([O-])c([N+](=O)[O-])c2)cc1OC	ZINC000019791207	556370788	/nfs/dbraw/zinc/37/07/88/556370788.db2.gz	AWXFXQWURIPOFP-CBZJRKILSA-N	-1	0	487.512	5.297	50	30		JKEARM
C=CCN(CC=C)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21	ZINC000019793019	556371942	/nfs/dbraw/zinc/37/19/42/556371942.db2.gz	YQMUGGZRQWPYFR-UHFFFAOYSA-N	-1	0	465.855	6.137	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)c(C(=O)[O-])c1	ZINC000032115608	556423015	/nfs/dbraw/zinc/42/30/15/556423015.db2.gz	QGGHHZKLSZQSTI-UHFFFAOYSA-N	-1	0	499.607	5.937	50	30		JKEARM
COc1ccc(-c2ccc(OCc3cc(C(=O)[N-]S(=O)(=O)c4ccccc4C)oc3C)cc2)nc1	ZINC000043203641	563168677	/nfs/dbraw/zinc/16/86/77/563168677.db2.gz	IXDVRRPNWPOPGV-UHFFFAOYSA-N	-1	0	492.553	5.240	50	30	investigational	JKEARM
CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1O	ZINC000008438759	569589773	/nfs/dbraw/zinc/58/97/73/569589773.db2.gz	FGKGEXXAYGBGKQ-WPCGGMMTSA-N	-1	0	467.330	5.030	50	30		JKEARM
CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC	ZINC000059675011	569607365	/nfs/dbraw/zinc/60/73/65/569607365.db2.gz	WDNQRCVBPNOTNV-UHFFFAOYSA-N	-1	0	460.724	8.673	50	30		JKEARM
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1OC	ZINC000064795668	569630059	/nfs/dbraw/zinc/63/00/59/569630059.db2.gz	TXKLEUCNDSQNOQ-INIZCTEOSA-N	-1	0	467.930	5.261	50	30		JKEARM
C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1OCC	ZINC000064796060	569630149	/nfs/dbraw/zinc/63/01/49/569630149.db2.gz	QMLLSDPIINUNQE-SFHVURJKSA-N	-1	0	463.555	5.859	50	30		JKEARM
C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)cc1OC	ZINC000064796871	569630292	/nfs/dbraw/zinc/63/02/92/569630292.db2.gz	ACXIOBMVQFAWPX-KRWDZBQOSA-N	-1	0	465.527	5.169	50	30		JKEARM
C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1OC	ZINC000064797414	569630372	/nfs/dbraw/zinc/63/03/72/569630372.db2.gz	DJLCUULECQKZDN-MRXNPFEDSA-N	-1	0	453.491	5.300	50	30		JKEARM
C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1OCC	ZINC000064797444	569630397	/nfs/dbraw/zinc/63/03/97/569630397.db2.gz	ADTYQGWUFAEQJE-QGZVFWFLSA-N	-1	0	467.518	5.690	50	30		JKEARM
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1OCC	ZINC000064797448	569630402	/nfs/dbraw/zinc/63/04/02/569630402.db2.gz	WOYYWYDCJSIKFN-KRWDZBQOSA-N	-1	0	465.502	5.137	50	30		JKEARM
COc1ccc(C=C2SC(=S)NC2=O)cc1CSc1nc(C(F)F)cc(C)c1C#N	ZINC000033692028	569630850	/nfs/dbraw/zinc/63/08/50/569630850.db2.gz	LKHOHSVKUKMWFT-FRKPEAEDSA-N	-1	0	463.556	5.829	50	30		JKEARM
CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn3[C@H]2c2ccc(C(=O)[O-])cc2)C1	ZINC000064873984	569641311	/nfs/dbraw/zinc/64/13/11/569641311.db2.gz	NOAMQOJERUBRSF-QFIPXVFZSA-N	-1	0	490.947	5.145	50	30		JKEARM
N#Cc1c(=O)[n-]c(-c2ccc(Nc3ccnc4cc(C(F)(F)F)ccc43)cc2)cc1-c1ccccc1	ZINC000066088673	569676784	/nfs/dbraw/zinc/67/67/84/569676784.db2.gz	GIPRXANXGBSKLY-UHFFFAOYSA-N	-1	0	482.465	6.891	50	30		JKEARM
C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c([O-])ccc3c2occ(-c2ccc(O)cc2)c3=O)cc1	ZINC000096113955	569732998	/nfs/dbraw/zinc/73/29/98/569732998.db2.gz	QILPNOSZYHWLSF-HSZRJFAPSA-N	-1	0	486.520	5.521	50	30	biogenic	JKEARM
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl	ZINC000097950809	569747150	/nfs/dbraw/zinc/74/71/50/569747150.db2.gz	CNSCTFBYEHMTBS-JOCHJYFZSA-N	-1	0	493.903	7.310	50	30		JKEARM
Cc1ccc(C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000097944993	569746674	/nfs/dbraw/zinc/74/66/74/569746674.db2.gz	WEKFICLGBVHZAF-UHFFFAOYSA-N	-1	0	467.225	5.350	50	30		JKEARM
CCCCCCCCCNC(=O)c1c([O-])c2cc(Br)cc(Br)c2[nH]c1=O	ZINC000097956682	569747853	/nfs/dbraw/zinc/74/78/53/569747853.db2.gz	ABXYYKSIDVSDKY-UHFFFAOYSA-N	-1	0	488.220	5.239	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(C)cc1C	ZINC000100005484	569751191	/nfs/dbraw/zinc/75/11/91/569751191.db2.gz	PNZLXFLUXXCRCE-NCELDCMTSA-N	-1	0	468.380	5.380	50	30		JKEARM
CC1(C)CC(=O)C(C(c2cc(Cl)cc(Cl)c2[O-])C2C(=O)CC(C)(C)CC2=O)C(=O)C1	ZINC000100004693	569751197	/nfs/dbraw/zinc/75/11/97/569751197.db2.gz	HYPXKULHEOOXLG-SFHVURJKSA-N	-1	0	453.362	5.558	50	30		JKEARM
CCOc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000100006151	569751229	/nfs/dbraw/zinc/75/12/29/569751229.db2.gz	ZKKGBZFLIXBGSN-OLFWJLLRSA-N	-1	0	467.554	5.428	50	30		JKEARM
O=c1c(N=Nc2cc(Cl)ccc2Cl)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000100006082	569751244	/nfs/dbraw/zinc/75/12/44/569751244.db2.gz	WQGJYCJTJKSJKE-LKUDQCMESA-N	-1	0	454.273	5.121	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N	ZINC000100006126	569751269	/nfs/dbraw/zinc/75/12/69/569751269.db2.gz	URNZCJCKIPIAAL-NHCUHLMSSA-N	-1	0	490.386	5.358	50	30		JKEARM
CC(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000100006172	569751274	/nfs/dbraw/zinc/75/12/74/569751274.db2.gz	YIDNRWIUOGRQPV-OLFWJLLRSA-N	-1	0	465.538	5.232	50	30		JKEARM
Cc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c([C@@H](c4ccccc4)C(C#N)C#N)c3=O)n2)cc1	ZINC000100006127	569751283	/nfs/dbraw/zinc/75/12/83/569751283.db2.gz	GKMXOSPGVVYWJR-IZZNHLLZSA-N	-1	0	487.588	5.933	50	30		JKEARM
CC1(C)CC(=O)C(C(c2cc(Cl)c([O-])c(Cl)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1	ZINC000100027503	569751453	/nfs/dbraw/zinc/75/14/53/569751453.db2.gz	KQIZLVBNCWMTJP-SFHVURJKSA-N	-1	0	453.362	5.558	50	30		JKEARM
CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c([O-])c1	ZINC000100029538	569751475	/nfs/dbraw/zinc/75/14/75/569751475.db2.gz	POLSVAXEEHDBMJ-UHFFFAOYSA-N	-1	0	466.706	9.264	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000100030629	569751530	/nfs/dbraw/zinc/75/15/30/569751530.db2.gz	FIBZURAGUBBPQB-HBRQFSJYSA-N	-1	0	496.181	6.999	50	30		JKEARM
COc1cc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000100132228	569753405	/nfs/dbraw/zinc/75/34/05/569753405.db2.gz	FSPHQHSUOAYZBL-QHCPKHFHSA-N	-1	0	498.576	5.179	50	30		JKEARM
Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2	ZINC000100148463	569753939	/nfs/dbraw/zinc/75/39/39/569753939.db2.gz	NNXFLJAJJVKRNG-ZROIWOOFSA-N	-1	0	465.793	6.177	50	30		JKEARM
COc1ccc(-c2oc(/N=C/c3ccc([O-])c([N+](=O)[O-])c3)c(C#N)c2-c2ccc(OC)cc2)cc1	ZINC000100182216	569754907	/nfs/dbraw/zinc/75/49/07/569754907.db2.gz	LTHIPVMTHUYKFL-RWPZCVJISA-N	-1	0	469.453	5.867	50	30		JKEARM
CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c(C#N)c1C	ZINC000100207800	569755373	/nfs/dbraw/zinc/75/53/73/569755373.db2.gz	OBUVAUZGBYJATF-MDWZMJQESA-N	-1	0	497.791	5.784	50	30		JKEARM
CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100260774	569756528	/nfs/dbraw/zinc/75/65/28/569756528.db2.gz	GKUPUYZLBVAUIR-ZQQCWGMFSA-N	-1	0	462.502	5.337	50	30		JKEARM
C/C(C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000100299607	569757104	/nfs/dbraw/zinc/75/71/04/569757104.db2.gz	KBNQBCQYQHNTPV-CRXVIZHGSA-N	-1	0	488.456	5.325	50	30	biogenic	JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc(Cl)ccc4Cl)c3=O)n2)cc1	ZINC000100341493	569757672	/nfs/dbraw/zinc/75/76/72/569757672.db2.gz	GNWCKLPLQPYMAG-XIEYBQDHSA-N	-1	0	460.346	5.316	50	30		JKEARM
O=c1c(C=Nc2cccc(C(F)(F)F)c2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000100405490	569759301	/nfs/dbraw/zinc/75/93/01/569759301.db2.gz	DNGYSRSWWNRLRG-JQAMDZJQSA-N	-1	0	456.371	5.564	50	30		JKEARM
O=C(C=CNc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1ccc2ccccc2c1	ZINC000100430587	569760837	/nfs/dbraw/zinc/76/08/37/569760837.db2.gz	OLIHAVNCGOZICM-FOCLMDBBSA-N	-1	0	480.549	5.392	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000100439644	569761274	/nfs/dbraw/zinc/76/12/74/569761274.db2.gz	PFMZVAXTSVQSHC-NHFXJNLRSA-N	-1	0	486.377	5.379	50	30		JKEARM
C=CCn1c(=O)c(C(=O)Nc2nc(C3C4CC5CC(C4)CC3C5)cs2)c([O-])c2ccccc21	ZINC000100454964	569761497	/nfs/dbraw/zinc/76/14/97/569761497.db2.gz	SYTIUDAAKMDFBK-UHFFFAOYSA-N	-1	0	461.587	5.142	50	30		JKEARM
CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4ccccc4o3)c([O-])c2)c1O	ZINC000100502203	569762937	/nfs/dbraw/zinc/76/29/37/569762937.db2.gz	ZPKQUFBNSRBTOV-WYMPLXKRSA-N	-1	0	453.292	5.818	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1Cl	ZINC000100507644	569763171	/nfs/dbraw/zinc/76/31/71/569763171.db2.gz	AUAKRTQFXFJBTG-JJIBRWJFSA-N	-1	0	474.771	5.417	50	30		JKEARM
COc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1	ZINC000100512221	569763364	/nfs/dbraw/zinc/76/33/64/569763364.db2.gz	BUGLJYIZAZHEKU-WEMUOSSPSA-N	-1	0	453.527	5.038	50	30		JKEARM
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	ZINC000100552819	569764298	/nfs/dbraw/zinc/76/42/98/569764298.db2.gz	MHNRPFLKBAEXEC-BXKMTCNYSA-N	-1	0	481.976	5.369	50	30		JKEARM
CCCCCCCc1c(C)[n-]n(-c2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1=O	ZINC000100668622	569766414	/nfs/dbraw/zinc/76/64/14/569766414.db2.gz	ORYUIEDJCZDSLX-UHFFFAOYSA-N	-1	0	454.578	5.740	50	30		JKEARM
C=CCN1C(=O)[C@]2(CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)c2cc(Cl)ccc21	ZINC000036357940	569772135	/nfs/dbraw/zinc/77/21/35/569772135.db2.gz	ILLPNWZATCKLIW-XMMPIXPASA-N	-1	0	464.930	5.577	50	30		JKEARM
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2[O-])C1=O	ZINC000100854133	569772410	/nfs/dbraw/zinc/77/24/10/569772410.db2.gz	LTYDVZQCXSCIAG-HSZRJFAPSA-N	-1	0	488.669	7.832	50	30		JKEARM
CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2[O-])C1=O	ZINC000100854136	569772433	/nfs/dbraw/zinc/77/24/33/569772433.db2.gz	LTYDVZQCXSCIAG-QHCPKHFHSA-N	-1	0	488.669	7.832	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1OC	ZINC000100856476	569772516	/nfs/dbraw/zinc/77/25/16/569772516.db2.gz	NPOSHTUDUFQCKF-CYVLTUHYSA-N	-1	0	451.610	5.110	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1	ZINC000100864242	569772878	/nfs/dbraw/zinc/77/28/78/569772878.db2.gz	FNXJEQANBWIXSM-VZQSHRDHSA-N	-1	0	497.682	6.323	50	30		JKEARM
CCCCCCCCCCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)[O-])C2=O)SC1=S	ZINC000100870843	569772965	/nfs/dbraw/zinc/77/29/65/569772965.db2.gz	QWTZMZTVAHCNML-DQRAZIAOSA-N	-1	0	488.675	5.610	50	30		JKEARM
CCCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)[O-])cc1)Nc1ccccc1-2	ZINC000101007255	569779034	/nfs/dbraw/zinc/77/90/34/569779034.db2.gz	GRUFQDVRCBFJQF-NRFANRHFSA-N	-1	0	450.564	5.802	50	30		JKEARM
CCCCCCCCCCCCCCCCN(CCCCS(=O)(=O)[O-])c1cccc(C)c1	ZINC000101017475	569779538	/nfs/dbraw/zinc/77/95/38/569779538.db2.gz	VCSYHGZXESZFAE-UHFFFAOYSA-N	-1	0	467.760	7.951	50	30		JKEARM
CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-]	ZINC000101017397	569779591	/nfs/dbraw/zinc/77/95/91/569779591.db2.gz	MFQOSDJNRAXXHX-UHFFFAOYSA-N	-1	0	471.660	7.482	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(Br)cc2)no1	ZINC000101072971	569781457	/nfs/dbraw/zinc/78/14/57/569781457.db2.gz	DWNDGPYZIOCTJP-NHFXJNLRSA-N	-1	0	479.286	5.118	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Br)cc3)sc2c1	ZINC000101072835	569781463	/nfs/dbraw/zinc/78/14/63/569781463.db2.gz	OVPDWXHSSJXWNM-WOOAAIBNSA-N	-1	0	495.354	5.587	50	30		JKEARM
O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(-c3ccc(Br)cc3)nn2-c2ccccc2)c1	ZINC000101085679	569781926	/nfs/dbraw/zinc/78/19/26/569781926.db2.gz	MUXGAXYSBOVHIX-ZVHZXABRSA-N	-1	0	463.291	5.666	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Br)c2)sc1C	ZINC000101100265	569782722	/nfs/dbraw/zinc/78/27/22/569782722.db2.gz	BCYQXXAILIREBO-UYTDBDHRSA-N	-1	0	475.389	5.210	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc(Br)c2)no1	ZINC000101100196	569782744	/nfs/dbraw/zinc/78/27/44/569782744.db2.gz	OSDSMGHRJUEMTM-SELCWUDQSA-N	-1	0	473.710	5.025	50	30		JKEARM
CCOC(=O)c1c(-c2ccccc2)csc1/N=C/c1c2c(cc([N+](=O)[O-])c1[O-])oc1c2CCCC1	ZINC000038168742	569799754	/nfs/dbraw/zinc/79/97/54/569799754.db2.gz	ABNBTASHGAZIBF-UVHMKAGCSA-N	-1	0	490.537	6.581	50	30		JKEARM
CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=N)S1	ZINC000101491623	569799900	/nfs/dbraw/zinc/79/99/00/569799900.db2.gz	ZXRKNYXKRWZFCE-NLPPSYTOSA-N	-1	0	464.547	5.624	50	30		JKEARM
CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])ccc1O	ZINC000038200679	569800789	/nfs/dbraw/zinc/80/07/89/569800789.db2.gz	GGQOFZKHCBYBOJ-WYMPLXKRSA-N	-1	0	497.305	5.233	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1	ZINC000101502790	569801029	/nfs/dbraw/zinc/80/10/29/569801029.db2.gz	KBAODNWCXLTRIT-MOBKVPTQSA-N	-1	0	464.880	5.064	50	30		JKEARM
CCN1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000101557867	569801496	/nfs/dbraw/zinc/80/14/96/569801496.db2.gz	VAPKXEONKHIFPA-LSRULMOLSA-N	-1	0	493.497	5.186	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1	ZINC000102857088	569824482	/nfs/dbraw/zinc/82/44/82/569824482.db2.gz	CNZYHNZFJCYFSU-MOBKVPTQSA-N	-1	0	490.968	5.975	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2F)o1	ZINC000102864056	569825387	/nfs/dbraw/zinc/82/53/87/569825387.db2.gz	STRWNWTVLUBCAL-PGVNHDJNSA-N	-1	0	462.502	5.580	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(C)cc3)sc2c1	ZINC000102866703	569825832	/nfs/dbraw/zinc/82/58/32/569825832.db2.gz	AZUBASCVACTQHJ-JBCNATCCSA-N	-1	0	460.511	5.223	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1Cl	ZINC000102873157	569825970	/nfs/dbraw/zinc/82/59/70/569825970.db2.gz	VAASGYQMOOVWJW-LFVOPCPISA-N	-1	0	472.925	5.187	50	30		JKEARM
COc1ccccc1[C@@H]1C(=C([O-])c2ccc(F)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000102874928	569826451	/nfs/dbraw/zinc/82/64/51/569826451.db2.gz	JMGXRRNUJCMGTE-JBCNATCCSA-N	-1	0	478.476	5.209	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102928919	569827332	/nfs/dbraw/zinc/82/73/32/569827332.db2.gz	XOBWDRUXCCBFEW-MRJHHRETSA-N	-1	0	478.932	6.024	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(F)cc2)o1	ZINC000102929106	569827620	/nfs/dbraw/zinc/82/76/20/569827620.db2.gz	BJYAUVNKQBGQKY-OBVHCKHUSA-N	-1	0	462.502	5.580	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)o1	ZINC000102929606	569827781	/nfs/dbraw/zinc/82/77/81/569827781.db2.gz	GBMSNZKQEOGGNL-PGVNHDJNSA-N	-1	0	478.957	6.094	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1	ZINC000102932095	569828592	/nfs/dbraw/zinc/82/85/92/569828592.db2.gz	DILJTONDDXDICD-OBVHCKHUSA-N	-1	0	489.509	5.349	50	30		JKEARM
CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4[O-])ccc3o2)cc1	ZINC000103754262	569837754	/nfs/dbraw/zinc/83/77/54/569837754.db2.gz	HMEOZYPDMPFSTG-UVHMKAGCSA-N	-1	0	483.793	7.664	50	30		JKEARM
C=CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(C(=O)OCCCC)c1C	ZINC000044827063	569839361	/nfs/dbraw/zinc/83/93/61/569839361.db2.gz	YGQJNDUXJIOBAF-XDJHFCHBSA-N	-1	0	481.574	5.075	50	30		JKEARM
CCOc1ccccc1N=C(C)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1	ZINC000104021125	569839888	/nfs/dbraw/zinc/83/98/88/569839888.db2.gz	OZJQFZVKCYRQAL-WPWMEQJKSA-N	-1	0	454.555	6.394	50	30		JKEARM
CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000104134776	569841854	/nfs/dbraw/zinc/84/18/54/569841854.db2.gz	DELCMMPIHZCZIX-HOGKFDNTSA-N	-1	0	476.872	5.077	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000104206129	569843131	/nfs/dbraw/zinc/84/31/31/569843131.db2.gz	FQJZMXRGRZMKDG-MOBKVPTQSA-N	-1	0	492.399	5.405	50	30		JKEARM
CC(=Nc1ccc(F)c(Cl)c1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000104296350	569844920	/nfs/dbraw/zinc/84/49/20/569844920.db2.gz	CXCICJMYLRFSNY-YCPBAFNGSA-N	-1	0	454.836	6.140	50	30		JKEARM
O=C([O-])C(F)(F)[C@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)Cl	ZINC000105125577	569852730	/nfs/dbraw/zinc/85/27/30/569852730.db2.gz	YSPJDMQUTGFRFK-UOWFLXDJSA-N	-1	0	479.884	5.522	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N	ZINC000105573032	569853213	/nfs/dbraw/zinc/85/32/13/569853213.db2.gz	MXXIGWLIMGESTR-NRFANRHFSA-N	-1	0	490.386	5.568	50	30		JKEARM
COc1ccc(-c2cnc(-n3[n-]c(C)c([C@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)s2)cc1	ZINC000109025733	569860315	/nfs/dbraw/zinc/86/03/15/569860315.db2.gz	AETHWOSKYMMDJM-JOCHJYFZSA-N	-1	0	475.961	5.467	50	30		JKEARM
O=C([O-])c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)cc1	ZINC000109910074	569860630	/nfs/dbraw/zinc/86/06/30/569860630.db2.gz	RZFDMSQLAYEHFY-NKXCCORXSA-N	-1	0	472.566	6.582	50	30		JKEARM
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000118918860	569863497	/nfs/dbraw/zinc/86/34/97/569863497.db2.gz	OAALXLVVEQAVAA-BBNCIXFRSA-N	-1	0	478.504	7.282	50	30	biogenic	JKEARM
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000118936145	569864126	/nfs/dbraw/zinc/86/41/26/569864126.db2.gz	COCUESNLFPKATM-OASCJIMHSA-N	-1	0	454.611	5.883	50	30		JKEARM
CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000217657165	569880893	/nfs/dbraw/zinc/88/08/93/569880893.db2.gz	IDOKJKIBUMWXTN-QFIPXVFZSA-N	-1	0	452.547	5.933	50	30	biogenic	JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)c(Cl)c1	ZINC000252460456	570081193	/nfs/dbraw/zinc/08/11/93/570081193.db2.gz	FNBCYZQKUGAVDH-UHFFFAOYSA-N	-1	0	464.765	5.961	50	30		JKEARM
Cc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cccc(C)c4C)c3=O)n2)cc1	ZINC000252460584	570081214	/nfs/dbraw/zinc/08/12/14/570081214.db2.gz	GNALKGRJYNNDED-UHFFFAOYSA-N	-1	0	465.582	5.954	50	30		JKEARM
O=C([O-])c1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2c(F)cccc2Cl)C4=O)cc1	ZINC000252494298	570081986	/nfs/dbraw/zinc/08/19/86/570081986.db2.gz	NRIPCHBSJKGDBD-RKQRPNFGSA-N	-1	0	464.832	5.235	50	30	biogenic	JKEARM
COc1c(Cl)cc(Br)cc1/C=C1\SC(=Nc2ccc(C(=O)[O-])cc2)N(C)C1=O	ZINC000252591849	570084057	/nfs/dbraw/zinc/08/40/57/570084057.db2.gz	BCEOBBHLQMEYBU-HQNNINPFSA-N	-1	0	481.755	5.043	50	30		JKEARM
COCCN1C(=O)/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)SC1=Nc1ccccc1	ZINC000252596703	570084676	/nfs/dbraw/zinc/08/46/76/570084676.db2.gz	CLLUUYGGRXPHKX-JKTGJUOXSA-N	-1	0	488.565	5.214	50	30		JKEARM
CCOc1cc(Br)cc(C=Nc2cccc(-c3nc4ccc(C)cc4o3)c2)c1O	ZINC000252603391	570085220	/nfs/dbraw/zinc/08/52/20/570085220.db2.gz	FQEMZENHNBSNTK-UHFFFAOYSA-N	-1	0	451.320	6.421	50	30		JKEARM
Cc1ccccc1N=C1S/C(=C/c2ccccc2OCC(=O)[O-])C(=O)N1c1ccccc1C	ZINC000252604135	570085318	/nfs/dbraw/zinc/08/53/18/570085318.db2.gz	FWZKNUWBXVJLOF-SMQJIGSPSA-N	-1	0	458.539	5.575	50	30		JKEARM
COCCN1C(=O)/C(=C/c2ccccc2OCc2cccc(C(=O)[O-])c2)SC1=Nc1ccccc1	ZINC000252604666	570085353	/nfs/dbraw/zinc/08/53/53/570085353.db2.gz	GCNXZTWWVFBPEA-HRCCQFLKSA-N	-1	0	488.565	5.214	50	30		JKEARM
O=c1oc2ccccc2cc1-c1cccc(N=Cc2cc(Br)cc(Br)c2[O-])c1	ZINC000252605171	570085447	/nfs/dbraw/zinc/08/54/47/570085447.db2.gz	GGYXSSYVAJYBIL-UHFFFAOYSA-N	-1	0	499.158	6.441	50	30		JKEARM
CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)SC1=Nc1cccc(C(=O)[O-])c1	ZINC000252605623	570085449	/nfs/dbraw/zinc/08/54/49/570085449.db2.gz	GKUPUYZLBVAUIR-NDMCFCFYSA-N	-1	0	462.502	5.337	50	30		JKEARM
Cc1ccc(N=C2S/C(=C\c3cc(Cl)cc(Cl)c3[O-])C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000252605168	570085457	/nfs/dbraw/zinc/08/54/57/570085457.db2.gz	GGXJTSSVDDDWAX-BNQJDPEQSA-N	-1	0	497.447	7.741	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1	ZINC000252610385	570086068	/nfs/dbraw/zinc/08/60/68/570086068.db2.gz	IBOPPADYZDEOFV-UHFFFAOYSA-N	-1	0	487.972	6.446	50	30		JKEARM
COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000252611265	570086189	/nfs/dbraw/zinc/08/61/89/570086189.db2.gz	IIMOATJKUQYTQH-FYVIMBDTSA-N	-1	0	481.755	5.043	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1C=Nc1cc(C(F)(F)F)ccc1N1CCCC1	ZINC000252617229	570086722	/nfs/dbraw/zinc/08/67/22/570086722.db2.gz	KOXXMBNSIPVPHE-UHFFFAOYSA-N	-1	0	492.133	6.287	50	30		JKEARM
CCOC(=O)c1c(N=Cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])sc2c1CCCC2	ZINC000252618944	570086999	/nfs/dbraw/zinc/08/69/99/570086999.db2.gz	LLCBKVMRFFPLKM-UHFFFAOYSA-N	-1	0	464.543	5.759	50	30		JKEARM
Cc1ccc(N=C2S/C(=C\c3cccc([N+](=O)[O-])c3[O-])C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000252622928	570087671	/nfs/dbraw/zinc/08/76/71/570087671.db2.gz	OGCHPLJDEGKDKK-MUKKYVJUSA-N	-1	0	473.554	6.343	50	30		JKEARM
COc1ccc(N=C2S/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)N2C)cc1	ZINC000252627414	570088685	/nfs/dbraw/zinc/08/86/85/570088685.db2.gz	RTOUJLKOAOBQCU-OBBBTXPFSA-N	-1	0	468.918	5.541	50	30		JKEARM
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1N=Cc1cc(Cl)cc(Br)c1[O-]	ZINC000252627449	570088701	/nfs/dbraw/zinc/08/87/01/570088701.db2.gz	RUHNSCLHAWKZHE-UHFFFAOYSA-N	-1	0	476.157	7.329	50	30		JKEARM
COc1ccc(-c2nc3cc(N=Cc4cc(Cl)cc(Br)c4[O-])ccc3o2)cc1	ZINC000252628559	570088903	/nfs/dbraw/zinc/08/89/03/570088903.db2.gz	SSYLCGPKUCZKGF-UHFFFAOYSA-N	-1	0	457.711	6.376	50	30		JKEARM
CCCN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2[O-])SC1=Nc1ccc(OCC)cc1	ZINC000252629420	570089035	/nfs/dbraw/zinc/08/90/35/570089035.db2.gz	UFMMKIVYRQIHPL-DSBLIHRRSA-N	-1	0	451.375	6.112	50	30		JKEARM
CCOc1cc(/C=C2/SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000252632191	570089511	/nfs/dbraw/zinc/08/95/11/570089511.db2.gz	VQCOCIZLLNIVLA-JTKXPSIUSA-N	-1	0	465.487	5.096	50	30		JKEARM
O=[N+]([O-])c1cc(Br)c([O-])c(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1	ZINC000252632970	570089535	/nfs/dbraw/zinc/08/95/35/570089535.db2.gz	VYKXHACRXTYNSO-UHFFFAOYSA-N	-1	0	490.317	5.633	50	30		JKEARM
[O-]c1c(I)cc(Cl)cc1C=Nc1ccc(-c2nc3ccccc3o2)c(O)c1	ZINC000252633482	570089617	/nfs/dbraw/zinc/08/96/17/570089617.db2.gz	WDQFAFQKPBMZSZ-UHFFFAOYSA-N	-1	0	490.684	5.915	50	30		JKEARM
Cc1ccc2nc(-c3ccc(C)c(N=Cc4cc(Cl)cc(Br)c4[O-])c3)oc2c1	ZINC000252635917	570089903	/nfs/dbraw/zinc/08/99/03/570089903.db2.gz	XBWPFEDNJXCPFI-UHFFFAOYSA-N	-1	0	455.739	6.984	50	30		JKEARM
CCCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2[O-])SC1=Nc1ccc(OCC)cc1	ZINC000252641317	570090393	/nfs/dbraw/zinc/09/03/93/570090393.db2.gz	ZBROPYUBGVUWTH-JERZPRFUSA-N	-1	0	495.826	6.221	50	30		JKEARM
CCCCCn1c2ccccc2nc1N=Cc1cc(Br)cc(Br)c1[O-]	ZINC000252678303	570094236	/nfs/dbraw/zinc/09/42/36/570094236.db2.gz	DLCVQPILPJXHIG-UHFFFAOYSA-N	-1	0	465.189	6.208	50	30		JKEARM
O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)o2)cc1	ZINC000253414047	570098353	/nfs/dbraw/zinc/09/83/53/570098353.db2.gz	WIAKLVGRLYKAGD-AIRTYWKNSA-N	-1	0	468.417	5.295	50	30	biogenic	JKEARM
O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3)C5=O)o2)cc1	ZINC000253414050	570098401	/nfs/dbraw/zinc/09/84/01/570098401.db2.gz	WICOVJYJTLNBNN-DEYGKZMTSA-N	-1	0	478.456	5.702	50	30	biogenic	JKEARM
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000253501632	570102498	/nfs/dbraw/zinc/10/24/98/570102498.db2.gz	COCUESNLFPKATM-SKIBBPJXSA-N	-1	0	454.611	5.883	50	30		JKEARM
CCCCCCCCCCCCCCCc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1	ZINC000254450467	570105790	/nfs/dbraw/zinc/10/57/90/570105790.db2.gz	XBKSZYXMIXCUOY-LJAQVGFWSA-N	-1	0	474.693	9.023	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12	ZINC000034662681	290669588	/nfs/dbraw/zinc/66/95/88/290669588.db2.gz	FIADIPXEFYWJQV-ZZZYEPHESA-N	-1	0	470.694	6.269	50	30	biogenic,in-vitro	JKEARM
CN(C)c1ccc(/C=C/C=C2/S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000016186332	125223138	/nfs/dbraw/zinc/22/31/38/125223138.db2.gz	CDSVYHLVHOHWFP-YIBIYGFVSA-N	-1	0	483.593	5.811	50	30		JKEARM
N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2Sc2nc3ccc(Cl)cc3s2)cc1	ZINC000001032349	194006282	/nfs/dbraw/zinc/00/62/82/194006282.db2.gz	VXMXZVUPJSMARY-UHFFFAOYSA-N	-1	0	457.989	5.773	50	30		JKEARM
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1sc(C)c(C)c1C#N	ZINC000001096994	194023313	/nfs/dbraw/zinc/02/33/13/194023313.db2.gz	OTUZRRJNURBEFR-LICLKQGHSA-N	-1	0	478.574	5.455	50	30		JKEARM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc32)cc1	ZINC000001140196	194044383	/nfs/dbraw/zinc/04/43/83/194044383.db2.gz	CGKIFGNZIWQKRW-UHFFFAOYSA-N	-1	0	485.974	5.534	50	30		JKEARM
C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1OC	ZINC000002982970	194194677	/nfs/dbraw/zinc/19/46/77/194194677.db2.gz	FLMPVOVFPBSXKG-LFVJCYFKSA-N	-1	0	496.519	5.101	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1	ZINC000003066650	194223723	/nfs/dbraw/zinc/22/37/23/194223723.db2.gz	JJOBHQGJTBMWMJ-YCPBAFNGSA-N	-1	0	452.124	7.565	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1	ZINC000003066633	194223789	/nfs/dbraw/zinc/22/37/89/194223789.db2.gz	SETHKQSRJKACEQ-YCPBAFNGSA-N	-1	0	452.124	7.565	50	30		JKEARM
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1[O-]	ZINC000003066648	194223818	/nfs/dbraw/zinc/22/38/18/194223818.db2.gz	CKIUZFYCGHSWJH-YSURURNPSA-N	-1	0	458.257	6.175	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1	ZINC000003087847	194224554	/nfs/dbraw/zinc/22/45/54/194224554.db2.gz	BJHBSQKYEBKILT-YCPBAFNGSA-N	-1	0	452.124	7.565	50	30		JKEARM
N#Cc1ccc(Oc2ccccc2N2C(=O)c3ccc(C(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1	ZINC000003097055	194225317	/nfs/dbraw/zinc/22/53/17/194225317.db2.gz	CZDFFRGIMKQCLC-UHFFFAOYSA-N	-1	0	488.455	5.080	50	30		JKEARM
N#Cc1ccc(Oc2ccccc2N2C(=O)c3ccc(Oc4ccc(C(=O)[O-])cc4)cc3C2=O)cc1	ZINC000003097053	194225382	/nfs/dbraw/zinc/22/53/82/194225382.db2.gz	GUXJAKDZAGOWNN-UHFFFAOYSA-N	-1	0	476.444	5.642	50	30		JKEARM
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3nc(-c4ccc(Cl)cc4)oc3c2)c1[O-]	ZINC000003102941	194225931	/nfs/dbraw/zinc/22/59/31/194225931.db2.gz	QJUAHOMLDONGHQ-AUEPDCJTSA-N	-1	0	472.682	6.275	50	30		JKEARM
CC(C)COc1nc2ccccc2nc1Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N	ZINC000003199725	194237946	/nfs/dbraw/zinc/23/79/46/194237946.db2.gz	JGJICSRRQDLSOE-UHFFFAOYSA-N	-1	0	460.537	7.207	50	30		JKEARM
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1[O-]	ZINC000003113166	194227168	/nfs/dbraw/zinc/22/71/68/194227168.db2.gz	OPLAODLBZFMBHH-YSURURNPSA-N	-1	0	458.257	6.175	50	30		JKEARM
O=C(Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1ccc(Oc2ccccc2)cc1	ZINC000003256476	194253398	/nfs/dbraw/zinc/25/33/98/194253398.db2.gz	HKYCJZNYVDZVHI-UHFFFAOYSA-N	-1	0	496.548	5.859	50	30		JKEARM
N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2cc(C(F)(F)F)ccc2Cl)c1=O	ZINC000003283161	194262989	/nfs/dbraw/zinc/26/29/89/194262989.db2.gz	QAWDRFOAROBIEF-UHFFFAOYSA-N	-1	0	497.654	5.080	50	30		JKEARM
COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2s1	ZINC000003667008	194357240	/nfs/dbraw/zinc/35/72/40/194357240.db2.gz	GEQMSRUPDFAQBP-WYMPLXKRSA-N	-1	0	494.554	5.400	50	30		JKEARM
Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)S2)cc1C	ZINC000004460711	194390306	/nfs/dbraw/zinc/39/03/06/194390306.db2.gz	FIZUOFSUMOKTTJ-OEAKJJBVSA-N	-1	0	458.539	5.472	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F	ZINC000009602050	194805072	/nfs/dbraw/zinc/80/50/72/194805072.db2.gz	QVXSXKQQJZVPDF-SLQAJWMNSA-N	-1	0	484.527	5.591	50	30		JKEARM
O=C([O-])C(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc2ccccc2n1	ZINC000012654036	195077409	/nfs/dbraw/zinc/07/74/09/195077409.db2.gz	JHCFVQUBAHOLRH-HKWRFOASSA-N	-1	0	451.507	5.343	50	30		JKEARM
Cc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2CCc2ccccc2)cc1	ZINC000095496464	129894989	/nfs/dbraw/zinc/89/49/89/129894989.db2.gz	XBQIUYGPPYLNIS-XUXMYZBRSA-N	-1	0	472.566	5.305	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Br)cc2)no1	ZINC000102368588	130122071	/nfs/dbraw/zinc/12/20/71/130122071.db2.gz	WMEGGEAOWQYMEI-JBCNATCCSA-N	-1	0	497.345	5.159	50	30		JKEARM
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)C)cc2)s1	ZINC000102369327	130124160	/nfs/dbraw/zinc/12/41/60/130124160.db2.gz	JOIIEIPQHWEIIO-HOGKFDNTSA-N	-1	0	477.586	5.383	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(OC(C)C)cc2)no1	ZINC000102374857	130124620	/nfs/dbraw/zinc/12/46/20/130124620.db2.gz	TYZBTPKHBMRQOO-ZHHPLPSFSA-N	-1	0	458.470	5.143	50	30		JKEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2	ZINC000102455117	130133319	/nfs/dbraw/zinc/13/33/19/130133319.db2.gz	RTSHMOLDVJUKNJ-JVWAILMASA-N	-1	0	456.571	5.830	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102483802	130137578	/nfs/dbraw/zinc/13/75/78/130137578.db2.gz	FTVYPRDBWYFRRC-JBCNATCCSA-N	-1	0	489.484	5.278	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccc(F)cc2)no1	ZINC000102484650	130138534	/nfs/dbraw/zinc/13/85/34/130138534.db2.gz	IVLKCAPFMKFNGH-NHFXJNLRSA-N	-1	0	499.336	5.500	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000102485927	130139736	/nfs/dbraw/zinc/13/97/36/130139736.db2.gz	PNTSBNDVORFSDF-SBXHHDGASA-N	-1	0	470.456	5.541	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000102485937	130139801	/nfs/dbraw/zinc/13/98/01/130139801.db2.gz	PNTSBNDVORFSDF-NXLSWJSLSA-N	-1	0	470.456	5.541	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102490336	130144437	/nfs/dbraw/zinc/14/44/37/130144437.db2.gz	ZGJAUSMKQOILCD-WOOAAIBNSA-N	-1	0	466.515	5.132	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3OC)sc2c1	ZINC000102492712	130147132	/nfs/dbraw/zinc/14/71/32/130147132.db2.gz	YRVUXHRTDCGWJM-HOGKFDNTSA-N	-1	0	490.512	5.079	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3OC)sc2c1	ZINC000102492722	130147165	/nfs/dbraw/zinc/14/71/65/130147165.db2.gz	YRVUXHRTDCGWJM-MOBKVPTQSA-N	-1	0	490.512	5.079	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1cccs1	ZINC000102496596	130150714	/nfs/dbraw/zinc/15/07/14/130150714.db2.gz	ZRDSIKOPQATZES-SELCWUDQSA-N	-1	0	481.486	5.031	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1	ZINC000102501035	130155071	/nfs/dbraw/zinc/15/50/71/130155071.db2.gz	UCJFSQNKNBOSHA-QOJBNDRUSA-N	-1	0	464.930	5.786	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)o1	ZINC000102506214	130160407	/nfs/dbraw/zinc/16/04/07/130160407.db2.gz	WQTSHXOGQZXWFX-LFVOPCPISA-N	-1	0	468.893	5.617	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102513521	130167207	/nfs/dbraw/zinc/16/72/07/130167207.db2.gz	HRKIOVTWDILHCD-JBCNATCCSA-N	-1	0	494.931	5.724	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102519601	130172264	/nfs/dbraw/zinc/17/22/64/130172264.db2.gz	MNISPFYMCLIYBO-JBCNATCCSA-N	-1	0	460.486	5.070	50	30		JKEARM
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC	ZINC000102523164	130175481	/nfs/dbraw/zinc/17/54/81/130175481.db2.gz	QUUZZYNVJZGGNN-MOBKVPTQSA-N	-1	0	486.549	5.248	50	30		JKEARM
COc1ccc(OC)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000102528229	130180842	/nfs/dbraw/zinc/18/08/42/130180842.db2.gz	BWRAWQVMGJSGAV-NHFXJNLRSA-N	-1	0	496.541	5.140	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1	ZINC000102534271	130188454	/nfs/dbraw/zinc/18/84/54/130188454.db2.gz	MCLZWODNCRMQSS-MOBKVPTQSA-N	-1	0	492.503	5.600	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102536234	130191496	/nfs/dbraw/zinc/19/14/96/130191496.db2.gz	ATXMABUJESEREN-SADKCHQCSA-N	-1	0	482.414	5.548	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1	ZINC000102543613	130199934	/nfs/dbraw/zinc/19/99/34/130199934.db2.gz	ZYUXSEXGXZXIEI-ASBZNUFUSA-N	-1	0	475.482	5.041	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1	ZINC000102555718	130205951	/nfs/dbraw/zinc/20/59/51/130205951.db2.gz	YZNPNXTVHPWMSD-NPJIAGGLSA-N	-1	0	484.483	5.327	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1	ZINC000102555725	130205985	/nfs/dbraw/zinc/20/59/85/130205985.db2.gz	YZNPNXTVHPWMSD-IUKMQXEJSA-N	-1	0	484.483	5.327	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2cccc(F)c2)no1	ZINC000102570844	130214387	/nfs/dbraw/zinc/21/43/87/130214387.db2.gz	NFQUKNJLCQCKCB-NHFXJNLRSA-N	-1	0	499.336	5.500	50	30		JKEARM
O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc(Cl)cc1)c1ccccc1	ZINC000102590304	130218321	/nfs/dbraw/zinc/21/83/21/130218321.db2.gz	WJBGPVGJCZHPLQ-NHFXJNLRSA-N	-1	0	468.734	5.729	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1	ZINC000102588595	130218398	/nfs/dbraw/zinc/21/83/98/130218398.db2.gz	APJHKHSEVOAZIY-MRJHHRETSA-N	-1	0	487.861	5.994	50	30		JKEARM
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1	ZINC000102608154	130222911	/nfs/dbraw/zinc/22/29/11/130222911.db2.gz	RIOZDYAPXGHEJF-CJJGVWJISA-N	-1	0	496.519	5.197	50	30		JKEARM
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1	ZINC000102608160	130222919	/nfs/dbraw/zinc/22/29/19/130222919.db2.gz	RIOZDYAPXGHEJF-CZNAVJSXSA-N	-1	0	496.519	5.197	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102611757	130223270	/nfs/dbraw/zinc/22/32/70/130223270.db2.gz	RRIVMHJYIHZOJN-JBCNATCCSA-N	-1	0	482.414	5.548	50	30		JKEARM
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)[C@H]2c2ccccc2)s1	ZINC000102706149	130252086	/nfs/dbraw/zinc/25/20/86/130252086.db2.gz	VQZCGGOFJVNEKY-SBXHHDGASA-N	-1	0	497.576	5.360	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102712024	130258591	/nfs/dbraw/zinc/25/85/91/130258591.db2.gz	XTQDXSGRHBNRHI-NHFXJNLRSA-N	-1	0	473.312	5.315	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000102729051	130272740	/nfs/dbraw/zinc/27/27/40/130272740.db2.gz	UNODLFCTKPEUOL-NHFXJNLRSA-N	-1	0	469.280	5.662	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102797341	130306095	/nfs/dbraw/zinc/30/60/95/130306095.db2.gz	CUUGWRAFRMGRDD-SELCWUDQSA-N	-1	0	490.368	5.178	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)C)cc2)s1	ZINC000102798466	130306586	/nfs/dbraw/zinc/30/65/86/130306586.db2.gz	IIRYFLSTXNNKQN-LFVOPCPISA-N	-1	0	453.951	5.250	50	30		JKEARM
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1OC	ZINC000102801566	130310834	/nfs/dbraw/zinc/31/08/34/130310834.db2.gz	SLXXTHBRJAAAAP-MOBKVPTQSA-N	-1	0	494.341	5.093	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000102803829	130311399	/nfs/dbraw/zinc/31/13/99/130311399.db2.gz	YEURDFVFWIWDNF-LFVOPCPISA-N	-1	0	496.972	5.216	50	30		JKEARM
O=c1c(N=Nc2cccc(C(F)(F)F)c2)c(CSc2ccc(Cl)cc2)[n-]n1-c1ccccc1	ZINC000102855751	130326074	/nfs/dbraw/zinc/32/60/74/130326074.db2.gz	UXQVSGOLQPZSCI-XHLNEMQHSA-N	-1	0	488.922	6.322	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2F)C1=C([O-])c1cccs1	ZINC000102858103	130328146	/nfs/dbraw/zinc/32/81/46/130328146.db2.gz	AZWWSIHWLUIULZ-GHNGSUTGSA-N	-1	0	454.479	5.262	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C)cc3)sc2c1	ZINC000102862260	130333858	/nfs/dbraw/zinc/33/38/58/130333858.db2.gz	UOGNYWGOGLQJFA-YDJIHCHBSA-N	-1	0	462.552	5.301	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(F)cc1	ZINC000102872272	130343516	/nfs/dbraw/zinc/34/35/16/130343516.db2.gz	ZQZPORPNIJGBIW-YDJIHCHBSA-N	-1	0	482.895	5.854	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1cccs1	ZINC000102872532	130344214	/nfs/dbraw/zinc/34/42/14/130344214.db2.gz	UEVHKAFLJGAASL-GHNGSUTGSA-N	-1	0	470.934	5.777	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2Cl)cc1	ZINC000102873408	130344888	/nfs/dbraw/zinc/34/48/88/130344888.db2.gz	OVPCQHRELWCKCO-NHFXJNLRSA-N	-1	0	467.930	5.205	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	ZINC000102873765	130345658	/nfs/dbraw/zinc/34/56/58/130345658.db2.gz	LZFNWNMBQNMDJA-SBXHHDGASA-N	-1	0	498.560	5.960	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1	ZINC000102874181	130346425	/nfs/dbraw/zinc/34/64/25/130346425.db2.gz	NHSIRSOFLQRSRK-MRJHHRETSA-N	-1	0	460.511	5.223	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000102877582	130351106	/nfs/dbraw/zinc/35/11/06/130351106.db2.gz	ZVMLLEBMMNEAPM-YDJIHCHBSA-N	-1	0	455.297	5.023	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000102878094	130352213	/nfs/dbraw/zinc/35/22/13/130352213.db2.gz	KMSGZQHJVQCIMT-NXLSWJSLSA-N	-1	0	486.911	6.055	50	30		JKEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000102879861	130355122	/nfs/dbraw/zinc/35/51/22/130355122.db2.gz	GSQRSFCZXKZBKG-GAPOMRBKSA-N	-1	0	496.632	6.971	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1Cl	ZINC000102882180	130360195	/nfs/dbraw/zinc/36/01/95/130360195.db2.gz	CYLKKPOOOAMNPG-HVESIFNPSA-N	-1	0	460.964	5.110	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1	ZINC000102883208	130363061	/nfs/dbraw/zinc/36/30/61/130363061.db2.gz	HESNBPRHRIOUMP-YDJIHCHBSA-N	-1	0	466.440	5.340	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1	ZINC000102884517	130365667	/nfs/dbraw/zinc/36/56/67/130365667.db2.gz	KYUYANCDKHEPSQ-JBCNATCCSA-N	-1	0	476.941	5.585	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000102925635	130395974	/nfs/dbraw/zinc/39/59/74/130395974.db2.gz	ZFJYLZOKCJEIPF-JBCNATCCSA-N	-1	0	476.941	5.585	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000102925611	130396153	/nfs/dbraw/zinc/39/61/53/130396153.db2.gz	UVCVKZJKKUSGIP-IBOXJLQUSA-N	-1	0	465.383	5.755	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000102926281	130397604	/nfs/dbraw/zinc/39/76/04/130397604.db2.gz	OXJRXHLDXBASFA-SELCWUDQSA-N	-1	0	477.344	5.832	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccco1	ZINC000102927134	130399623	/nfs/dbraw/zinc/39/96/23/130399623.db2.gz	GPLXKPNAEDEJDU-GHNGSUTGSA-N	-1	0	454.866	5.308	50	30		JKEARM
CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009353697	518343281	/nfs/dbraw/zinc/34/32/81/518343281.db2.gz	RWLHAFAXMSUQJI-JOCHJYFZSA-N	-1	0	476.872	5.234	50	30		JKEARM
CC(=O)c1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c1	ZINC000013427321	518424062	/nfs/dbraw/zinc/42/40/62/518424062.db2.gz	HXOKFUUPRKIRSB-RMLRFSFXSA-N	-1	0	465.538	5.232	50	30		JKEARM
C=CCN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c2ccccc21	ZINC000013775347	518830665	/nfs/dbraw/zinc/83/06/65/518830665.db2.gz	BLPMQWHTHDLDBR-DQRAZIAOSA-N	-1	0	486.659	5.386	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccccc2F)no1	ZINC000009108966	519001185	/nfs/dbraw/zinc/00/11/85/519001185.db2.gz	FWMUOVOGQIMFJM-HXUWFJFHSA-N	-1	0	499.336	5.657	50	30		JKEARM
C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC	ZINC000002971680	519002920	/nfs/dbraw/zinc/00/29/20/519002920.db2.gz	PUXPPONFMFYTRX-XYOKQWHBSA-N	-1	0	497.787	5.052	50	30		JKEARM
C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1OCC	ZINC000002968680	519003505	/nfs/dbraw/zinc/00/35/05/519003505.db2.gz	PEYUGXCEDLDCOL-GXDHUFHOSA-N	-1	0	461.301	5.464	50	30		JKEARM
CC(C)(C)c1ccc(Oc2ccc(/C=C(/C(=O)C(=O)[O-])c3ccc4ccccc4n3)cc2[N+](=O)[O-])cc1	ZINC000035105390	519041618	/nfs/dbraw/zinc/04/16/18/519041618.db2.gz	ZJLPIOAZSRVDDS-CJLVFECKSA-N	-1	0	496.519	6.427	50	30		JKEARM
CC(C)(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000009424600	519050413	/nfs/dbraw/zinc/05/04/13/519050413.db2.gz	OZRYRMPNFHITFC-MHZLTWQESA-N	-1	0	474.601	5.992	50	30		JKEARM
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc(OCC)c1O	ZINC000015822069	519124167	/nfs/dbraw/zinc/12/41/67/519124167.db2.gz	KNUSMYZJNDLIJU-OQLLNIDSSA-N	-1	0	461.301	5.333	50	30		JKEARM
C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000009260930	519124207	/nfs/dbraw/zinc/12/42/07/519124207.db2.gz	QPTBEKVCOLXCMQ-HYARGMPZSA-N	-1	0	481.570	5.536	50	30		JKEARM
CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC([O-])=C(C#N)c1nc(C)cs1	ZINC000009981353	519399775	/nfs/dbraw/zinc/39/97/75/519399775.db2.gz	JHEJDRPGYXOSNO-QGZVFWFLSA-N	-1	0	479.583	5.118	50	30		JKEARM
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-]	ZINC000033354921	519994055	/nfs/dbraw/zinc/99/40/55/519994055.db2.gz	MDZQBLGIGXDXMG-UHFFFAOYSA-N	-1	0	484.703	7.539	50	30		JKEARM
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]	ZINC000085507968	519994719	/nfs/dbraw/zinc/99/47/19/519994719.db2.gz	ONLMUMPTRGEPCH-UHFFFAOYSA-N	-1	0	466.835	11.404	50	30	biogenic,in-vitro	JKEARM
CCCCCCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c([O-])c2ccccc21	ZINC000002290327	520048863	/nfs/dbraw/zinc/04/88/63/520048863.db2.gz	SRPUMXPPAHTUKH-UHFFFAOYSA-N	-1	0	456.564	5.168	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000036024616	520269310	/nfs/dbraw/zinc/26/93/10/520269310.db2.gz	FMZMLWHVRKHFEL-HSZRJFAPSA-N	-1	0	493.357	6.526	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2C(=O)[O-])o1	ZINC000012402370	520269636	/nfs/dbraw/zinc/26/96/36/520269636.db2.gz	BEKBMAZMNMSQIS-UHFFFAOYSA-N	-1	0	460.526	6.045	50	30		JKEARM
CCCOc1cccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000009312618	520469457	/nfs/dbraw/zinc/46/94/57/520469457.db2.gz	GELNRZNFZBEIKG-NRFANRHFSA-N	-1	0	497.345	5.317	50	30		JKEARM
CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C[C@H](C)CC)C2=O)ccc1OCC(=O)[O-]	ZINC000009057179	520624940	/nfs/dbraw/zinc/62/49/40/520624940.db2.gz	NIULUWVUZNHSFC-NLKMGNHLSA-N	-1	0	468.575	5.199	50	30		JKEARM
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000012411364	520785145	/nfs/dbraw/zinc/78/51/45/520785145.db2.gz	LMDSCQMKUQOMGG-XRHLQHRESA-N	-1	0	485.540	5.987	50	30		JKEARM
CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)S2)cc1	ZINC000009311630	520859107	/nfs/dbraw/zinc/85/91/07/520859107.db2.gz	QOHMQANYGXUCIY-HZHRSRAPSA-N	-1	0	474.538	5.254	50	30		JKEARM
CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000016805245	520863566	/nfs/dbraw/zinc/86/35/66/520863566.db2.gz	SMIYBVPORFZWGM-FQEVSTJZSA-N	-1	0	483.977	5.462	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1	ZINC000009241214	520883934	/nfs/dbraw/zinc/88/39/34/520883934.db2.gz	NWJXJWWCJLDABV-QFIPXVFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000009310014	520884961	/nfs/dbraw/zinc/88/49/61/520884961.db2.gz	RJQKFAVUNXNGCC-SFHVURJKSA-N	-1	0	475.353	5.632	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(Br)cc1	ZINC000012275649	520896840	/nfs/dbraw/zinc/89/68/40/520896840.db2.gz	NUDNZFFQSSMBPD-HKOYGPOVSA-N	-1	0	454.353	5.072	50	30		JKEARM
CCCCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009471273	520896910	/nfs/dbraw/zinc/89/69/10/520896910.db2.gz	KZMUOKYFAUUUEY-QFIPXVFZSA-N	-1	0	466.921	5.598	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(C)c1	ZINC000012275772	520896870	/nfs/dbraw/zinc/89/68/70/520896870.db2.gz	DPZAXWPTAOCKOE-MOHJPFBDSA-N	-1	0	454.353	5.072	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(C)c1C	ZINC000012275835	520897468	/nfs/dbraw/zinc/89/74/68/520897468.db2.gz	JTGAGFOLSHPJJZ-PLRJNAJWSA-N	-1	0	468.380	5.380	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccccc1Br	ZINC000009425680	520899651	/nfs/dbraw/zinc/89/96/51/520899651.db2.gz	GBGFUAJGXYRTGU-HKOYGPOVSA-N	-1	0	454.353	5.072	50	30		JKEARM
CCC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Cl)c4[O-])cc3)nc2c1	ZINC000003083645	521071677	/nfs/dbraw/zinc/07/16/77/521071677.db2.gz	TWYKNRUXUPMFIA-AYLNWMBDSA-N	-1	0	453.369	8.161	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009186677	521238222	/nfs/dbraw/zinc/23/82/22/521238222.db2.gz	CUPSYBABKOQXQS-HXUWFJFHSA-N	-1	0	464.474	5.210	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(OC)cc3)sc2c1	ZINC000009339542	521300063	/nfs/dbraw/zinc/30/00/63/521300063.db2.gz	QIAITLUVOJBTFD-OAQYLSRUSA-N	-1	0	492.578	5.548	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3cccc(OC)c3)sc2c1	ZINC000009066615	521300092	/nfs/dbraw/zinc/30/00/92/521300092.db2.gz	CQLVMPOGNKWGAJ-QFIPXVFZSA-N	-1	0	490.537	5.388	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3F)sc2c1	ZINC000009237116	521300573	/nfs/dbraw/zinc/30/05/73/521300573.db2.gz	IPVILHBPQKATNT-FQEVSTJZSA-N	-1	0	464.474	5.210	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000009008604	521300600	/nfs/dbraw/zinc/30/06/00/521300600.db2.gz	REOWIRPVWABFKO-HXUWFJFHSA-N	-1	0	496.997	6.193	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009301861	521300803	/nfs/dbraw/zinc/30/08/03/521300803.db2.gz	QGICCNNSFDHIMK-FQEVSTJZSA-N	-1	0	480.929	5.724	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(C)cc3)sc2c1	ZINC000009241035	521301210	/nfs/dbraw/zinc/30/12/10/521301210.db2.gz	SAFUSHSFFITOAV-OAQYLSRUSA-N	-1	0	460.511	5.379	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3OC)sc2c1	ZINC000009270733	521301631	/nfs/dbraw/zinc/30/16/31/521301631.db2.gz	ZLZPLSUGNJFRFZ-OAQYLSRUSA-N	-1	0	476.510	5.080	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000009123649	521301946	/nfs/dbraw/zinc/30/19/46/521301946.db2.gz	RAOMRAYTXKORBP-HXUWFJFHSA-N	-1	0	480.542	5.679	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000009045035	521301984	/nfs/dbraw/zinc/30/19/84/521301984.db2.gz	KHCLWXODYVZZRY-NRFANRHFSA-N	-1	0	494.956	6.033	50	30		JKEARM
COc1cc(/C=C/C(=O)c2cc(Br)ccc2[O-])ccc1OCc1ccc(F)cc1	ZINC000014361536	521938351	/nfs/dbraw/zinc/93/83/51/521938351.db2.gz	GWFZZKSNPGHNNM-RUDMXATFSA-N	-1	0	457.295	5.778	50	30		JKEARM
COc1cc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C	ZINC000009425033	522920060	/nfs/dbraw/zinc/92/00/60/522920060.db2.gz	RQEMZMFPLIKWHF-HSZRJFAPSA-N	-1	0	480.517	5.101	50	30		JKEARM
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000015277509	522932653	/nfs/dbraw/zinc/93/26/53/522932653.db2.gz	AIMNKVMKKRXZCZ-ZLOXQWCVSA-N	-1	0	463.515	5.350	50	30		JKEARM
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1[O-]	ZINC000016102527	522973911	/nfs/dbraw/zinc/97/39/11/522973911.db2.gz	MJQNNEDSIAKMIY-FOKLQQMPSA-N	-1	0	468.263	5.630	50	30		JKEARM
COc1ccc(-c2cc(-c3cccs3)nc(S[C@H](C(=O)[O-])c3ccccc3)c2C#N)cc1	ZINC000009085933	523086468	/nfs/dbraw/zinc/08/64/68/523086468.db2.gz	FMPHCYCAGGIJDZ-QHCPKHFHSA-N	-1	0	458.564	6.275	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4Cl)c3=O)n2)cc1	ZINC000013573910	523166171	/nfs/dbraw/zinc/16/61/71/523166171.db2.gz	DYALFMJADJSTNS-BYNJWEBRSA-N	-1	0	487.972	5.691	50	30		JKEARM
CCn1c2ccccc2c2cc(C=Nn3c(=S)[n-]nc3-c3ccccc3Br)ccc21	ZINC000009016037	523273638	/nfs/dbraw/zinc/27/36/38/523273638.db2.gz	BMQVJNPGIDPFIR-AFUMVMLFSA-N	-1	0	476.403	6.380	50	30		JKEARM
CCn1c2ccccc2c2cc(C=Nn3c(=S)[n-]nc3-c3cc(OC)c(OC)c(OC)c3)ccc21	ZINC000009090183	523275311	/nfs/dbraw/zinc/27/53/11/523275311.db2.gz	YWHSYZUEPCXYAD-JFLMPSFJSA-N	-1	0	487.585	5.643	50	30		JKEARM
COc1ccc(/C=N/N(C)c2cc(C)nc(-c3ccccc3[O-])n2)cc1OCc1ccccc1	ZINC000016310171	523439174	/nfs/dbraw/zinc/43/91/74/523439174.db2.gz	WFZOCZYNJJRQPN-OGLMXYFKSA-N	-1	0	454.530	5.216	50	30		JKEARM
COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1c(Cl)cccc1Cl	ZINC000002792040	523454854	/nfs/dbraw/zinc/45/48/54/523454854.db2.gz	BRPOHDMDLYCNQE-LIMNOBDPSA-N	-1	0	459.305	5.281	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000009380709	523566743	/nfs/dbraw/zinc/56/67/43/523566743.db2.gz	MDAUSRNBPHGCTC-OAQYLSRUSA-N	-1	0	487.861	6.150	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(F)c2)cc1	ZINC000009240264	523568772	/nfs/dbraw/zinc/56/87/72/523568772.db2.gz	WZJPFQMFKBQGOU-OAQYLSRUSA-N	-1	0	478.476	5.366	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000009041681	523569061	/nfs/dbraw/zinc/56/90/61/523569061.db2.gz	BUCBDPYDZOWXLG-IBGZPJMESA-N	-1	0	489.380	5.858	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009073488	523570337	/nfs/dbraw/zinc/57/03/37/523570337.db2.gz	VBRBWXFQXMVMFX-NRFANRHFSA-N	-1	0	498.413	5.405	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Br)cc2)cc1C	ZINC000009460994	523572427	/nfs/dbraw/zinc/57/24/27/523572427.db2.gz	UQSIZZJCVVKZQB-SFHVURJKSA-N	-1	0	485.359	5.006	50	30		JKEARM
CCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)S2)cc1	ZINC000012413231	523875489	/nfs/dbraw/zinc/87/54/89/523875489.db2.gz	OTFMEJCAOVUIIV-UDWIEESQSA-N	-1	0	452.919	5.752	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000009508017	524060128	/nfs/dbraw/zinc/06/01/28/524060128.db2.gz	PBXWSNHBHZXCBW-NRFANRHFSA-N	-1	0	489.509	5.451	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C)o3)sc2c1	ZINC000009506869	524060202	/nfs/dbraw/zinc/06/02/02/524060202.db2.gz	PVVLCLQHRGPDSO-IBGZPJMESA-N	-1	0	450.541	5.605	50	30		JKEARM
Cc1ccc2oc(-c3ccc(/N=C/c4ccc(I)cc4)cc3[O-])nc2c1	ZINC000003099332	524085618	/nfs/dbraw/zinc/08/56/18/524085618.db2.gz	GVFANEVSEKACQG-FSJBWODESA-N	-1	0	454.267	5.864	50	30		JKEARM
Cc1ccc2oc(-c3cc(/N=C/c4cccc(I)c4O)ccc3[O-])nc2c1	ZINC000003089524	524085757	/nfs/dbraw/zinc/08/57/57/524085757.db2.gz	DZOUEWYOHIIKMW-FOKLQQMPSA-N	-1	0	470.266	5.570	50	30		JKEARM
Cc1ccc2oc(-c3cc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)ccc3[O-])nc2c1	ZINC000003084368	524086266	/nfs/dbraw/zinc/08/62/66/524086266.db2.gz	BYBOYUUOXIUDBH-MZJWZYIUSA-N	-1	0	473.326	7.282	50	30		JKEARM
Cc1ccc2sc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4[O-])cc3)nc2c1	ZINC000003113022	524098301	/nfs/dbraw/zinc/09/83/01/524098301.db2.gz	HXIADXKSJAXUCY-BHGWPJFGSA-N	-1	0	457.780	7.144	50	30		JKEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC	ZINC000009065698	524172023	/nfs/dbraw/zinc/17/20/23/524172023.db2.gz	NJLPCPVDWACODT-FQEVSTJZSA-N	-1	0	494.500	5.137	50	30		JKEARM
COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nnc(C)s4)[C@H]3c3ccc(Cl)cc3)oc21	ZINC000016742291	524256898	/nfs/dbraw/zinc/25/68/98/524256898.db2.gz	RHWZKJNLANKKNK-SFHVURJKSA-N	-1	0	481.917	5.038	50	30		JKEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009019931	524384977	/nfs/dbraw/zinc/38/49/77/524384977.db2.gz	RDJMUURHXNDDQK-OAQYLSRUSA-N	-1	0	464.861	5.040	50	30		JKEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009019339	524386737	/nfs/dbraw/zinc/38/67/37/524386737.db2.gz	RDJMUURHXNDDQK-NRFANRHFSA-N	-1	0	464.861	5.040	50	30		JKEARM
C[C@H]1CCc2c(C#N)c(/N=C/c3cc(Br)cc(Br)c3[O-])sc2C1	ZINC000012417837	524431620	/nfs/dbraw/zinc/43/16/20/524431620.db2.gz	BVDSWUURBXTKSL-MXVVBNHJSA-N	-1	0	454.187	5.726	50	30		JKEARM
Cc1ccc(CN2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(C(=O)[O-])cc3)C3=C2CC(C)(C)CC3=O)cc1	ZINC000009775668	524433496	/nfs/dbraw/zinc/43/34/96/524433496.db2.gz	VNDAKXIDVRTQKB-UHFFFAOYSA-N	-1	0	497.635	6.579	50	30		JKEARM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2[C@H]1C	ZINC000045385190	524714966	/nfs/dbraw/zinc/71/49/66/524714966.db2.gz	MDQJVSLVPQYJLP-HUWCOUCRSA-N	-1	0	470.694	6.269	50	30	biogenic,in-vivo	JKEARM
Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000012275843	524914295	/nfs/dbraw/zinc/91/42/95/524914295.db2.gz	ZNBKHRSOJZZVBX-NFFVHWSESA-N	-1	0	482.525	5.246	50	30		JKEARM
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1Cl	ZINC000009240180	524919246	/nfs/dbraw/zinc/91/92/46/524919246.db2.gz	GIPOYPZGTITMNC-NRFANRHFSA-N	-1	0	482.761	6.194	50	30		JKEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1	ZINC000009446521	524976468	/nfs/dbraw/zinc/97/64/68/524976468.db2.gz	ZMLKSZNEYDYFGK-JEOXALJRSA-N	-1	0	487.364	5.556	50	30		JKEARM
Cc1ccccc1/N=C1\S/C(=C\c2ccccc2OCC(=O)[O-])C(=O)N1c1ccccc1C	ZINC000015018319	525041465	/nfs/dbraw/zinc/04/14/65/525041465.db2.gz	FWZKNUWBXVJLOF-WTTGCPTKSA-N	-1	0	458.539	5.575	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000009354234	525048943	/nfs/dbraw/zinc/04/89/43/525048943.db2.gz	KZFVHMJXAFMPHX-JOCHJYFZSA-N	-1	0	458.495	5.620	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000009353914	525049738	/nfs/dbraw/zinc/04/97/38/525049738.db2.gz	HDQOKZDAKSJOOZ-DEOSSOPVSA-N	-1	0	486.911	6.212	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000009354235	525051030	/nfs/dbraw/zinc/05/10/30/525051030.db2.gz	KZFVHMJXAFMPHX-QFIPXVFZSA-N	-1	0	458.495	5.620	50	30		JKEARM
Cc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1	ZINC000012275873	525219694	/nfs/dbraw/zinc/21/96/94/525219694.db2.gz	YHJYJPCBAGNQRW-NFFVHWSESA-N	-1	0	482.525	5.246	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1	ZINC000009424868	525222297	/nfs/dbraw/zinc/22/22/97/525222297.db2.gz	ZBEVMSPQBQWQEL-OAQYLSRUSA-N	-1	0	498.413	5.405	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC	ZINC000009374633	525225600	/nfs/dbraw/zinc/22/56/00/525225600.db2.gz	QSGHQKXTRMHCFX-HXUWFJFHSA-N	-1	0	496.541	5.297	50	30		JKEARM
COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000021722516	525228226	/nfs/dbraw/zinc/22/82/26/525228226.db2.gz	QQDPAKMLXFKXAX-KWMCUTETSA-N	-1	0	486.524	5.054	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1	ZINC000009333910	525389752	/nfs/dbraw/zinc/38/97/52/525389752.db2.gz	LJJMHLVGADSUOI-FQEVSTJZSA-N	-1	0	484.961	5.213	50	30		JKEARM
COc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000001097613	525394792	/nfs/dbraw/zinc/39/47/92/525394792.db2.gz	SDUCGNJMNAKSTA-DFXYEROKSA-N	-1	0	496.563	5.461	50	30		JKEARM
Cc1ccc(S(=O)(=O)N=C(Nc2cc(Cl)c([O-])c(Cl)c2Cl)c2ccccc2)cc1	ZINC000009404086	525482782	/nfs/dbraw/zinc/48/27/82/525482782.db2.gz	WSBNYHUKYYSHMO-UHFFFAOYSA-N	-1	0	469.777	5.908	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000009271182	525670799	/nfs/dbraw/zinc/67/07/99/525670799.db2.gz	IRZYSVLEULPMPZ-NRFANRHFSA-N	-1	0	478.476	5.366	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009174818	525670828	/nfs/dbraw/zinc/67/08/28/525670828.db2.gz	YCJXRLQGQMHKCK-NRFANRHFSA-N	-1	0	476.941	5.741	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000009045142	525670998	/nfs/dbraw/zinc/67/09/98/525670998.db2.gz	VBPINNSXWGCHEB-IBGZPJMESA-N	-1	0	466.515	5.288	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000009071198	525671266	/nfs/dbraw/zinc/67/12/66/525671266.db2.gz	UEFQFKFXGQHQKK-LJQANCHMSA-N	-1	0	482.970	5.803	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1	ZINC000009186546	525697632	/nfs/dbraw/zinc/69/76/32/525697632.db2.gz	RUZLJDYFIGWESO-FQEVSTJZSA-N	-1	0	475.482	5.197	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1	ZINC000009123747	525698354	/nfs/dbraw/zinc/69/83/54/525698354.db2.gz	MFWYBVZBXBKQMG-FQEVSTJZSA-N	-1	0	491.550	5.666	50	30		JKEARM
Cc1c(Cl)cccc1N=Nc1c(=O)n(-c2nc(C(C)(C)C)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1	ZINC000012372446	525759113	/nfs/dbraw/zinc/75/91/13/525759113.db2.gz	GNWQEZFPVVJOEP-NHFJDJAPSA-N	-1	0	496.980	5.530	50	30		JKEARM
Cc1ccc(/N=C2\S/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000002095907	525972449	/nfs/dbraw/zinc/97/24/49/525972449.db2.gz	NUTPODYREPXFIB-RFPIQIMSSA-N	-1	0	456.567	6.427	50	30		JKEARM
Cc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000000985250	525987129	/nfs/dbraw/zinc/98/71/29/525987129.db2.gz	HBARLUBOCMXGNF-RCRUUEGKSA-N	-1	0	480.564	5.760	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009073141	526028090	/nfs/dbraw/zinc/02/80/90/526028090.db2.gz	BEAQVFBPLAAMCD-OAQYLSRUSA-N	-1	0	482.414	5.705	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OCc3ccccc3)cc2)o1	ZINC000009424342	526028453	/nfs/dbraw/zinc/02/84/53/526028453.db2.gz	SRIIENURHIPDFI-DEOSSOPVSA-N	-1	0	470.481	5.246	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(F)cc2)o1	ZINC000009042101	526028862	/nfs/dbraw/zinc/02/88/62/526028862.db2.gz	MSJINNIXUJTZTC-NRFANRHFSA-N	-1	0	462.502	5.737	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)o1	ZINC000009353722	526029155	/nfs/dbraw/zinc/02/91/55/526029155.db2.gz	XZOFKDHJBMIYSW-QHCPKHFHSA-N	-1	0	456.454	5.460	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1	ZINC000009123103	526030339	/nfs/dbraw/zinc/03/03/39/526030339.db2.gz	AMUOUTVHUHFNIP-NRFANRHFSA-N	-1	0	462.477	5.666	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000009042447	526031373	/nfs/dbraw/zinc/03/13/73/526031373.db2.gz	JYTLXTUVOOSTOV-OAQYLSRUSA-N	-1	0	495.387	6.694	50	30		JKEARM
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc(C#N)cc1	ZINC000033334436	526092082	/nfs/dbraw/zinc/09/20/82/526092082.db2.gz	NTWUDPIXMWGWNU-NHDPSOOVSA-N	-1	0	474.973	5.599	50	30		JKEARM
Cc1ccc2nc(-c3cc(/N=C/c4cc(I)ccc4O)ccc3[O-])oc2c1	ZINC000003092443	526239739	/nfs/dbraw/zinc/23/97/39/526239739.db2.gz	YCLNLLCDZPRRRF-FOKLQQMPSA-N	-1	0	470.266	5.570	50	30		JKEARM
Cc1ccc2nc(-c3ccc(C)c(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3)oc2c1	ZINC000001921009	526241042	/nfs/dbraw/zinc/24/10/42/526241042.db2.gz	FXTQYMFGJKBRTC-BHGWPJFGSA-N	-1	0	466.291	6.239	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009042553	526251700	/nfs/dbraw/zinc/25/17/00/526251700.db2.gz	USHNTESJPBAJHZ-IBGZPJMESA-N	-1	0	450.903	5.634	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(Br)c3)sc2c1	ZINC000009008675	526251817	/nfs/dbraw/zinc/25/18/17/526251817.db2.gz	GQIXTXAGPAGDLJ-IBGZPJMESA-N	-1	0	495.354	5.743	50	30		JKEARM
Cc1ccc(C(c2ccc(C)o2)c2ccc(/N=C/c3cc([N+](=O)[O-])c4ccccc4c3[O-])cc2)o1	ZINC000004280958	526255766	/nfs/dbraw/zinc/25/57/66/526255766.db2.gz	YNNOQFNPCOYAMR-MUFRIFMGSA-N	-1	0	466.493	7.187	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1	ZINC000009045871	526269969	/nfs/dbraw/zinc/26/99/69/526269969.db2.gz	RFKBMZBHDYUKBO-HXUWFJFHSA-N	-1	0	466.440	5.497	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009379953	526270025	/nfs/dbraw/zinc/27/00/25/526270025.db2.gz	IHYLSOHLIGMYJX-FQEVSTJZSA-N	-1	0	475.825	6.281	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1	ZINC000009046911	526270051	/nfs/dbraw/zinc/27/00/51/526270051.db2.gz	KMXRAGPXFJBIOW-HXUWFJFHSA-N	-1	0	466.440	5.497	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009379952	526270172	/nfs/dbraw/zinc/27/01/72/526270172.db2.gz	IHYLSOHLIGMYJX-HXUWFJFHSA-N	-1	0	475.825	6.281	50	30		JKEARM
O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1	ZINC000009353832	526270220	/nfs/dbraw/zinc/27/02/20/526270220.db2.gz	KBLUNEDCHWJBDW-HXUWFJFHSA-N	-1	0	479.286	5.140	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000009370548	526270859	/nfs/dbraw/zinc/27/08/59/526270859.db2.gz	KQHHCHLZAOGSKI-HXUWFJFHSA-N	-1	0	486.377	5.536	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1	ZINC000009046912	526271047	/nfs/dbraw/zinc/27/10/47/526271047.db2.gz	KMXRAGPXFJBIOW-FQEVSTJZSA-N	-1	0	466.440	5.497	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009042763	526271703	/nfs/dbraw/zinc/27/17/03/526271703.db2.gz	GDHNDNCDYUECQN-INIZCTEOSA-N	-1	0	475.751	5.342	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2cccnc2)C1=C([O-])c1ccccc1	ZINC000009411510	526272133	/nfs/dbraw/zinc/27/21/33/526272133.db2.gz	QMSRBNRETUAXDH-HXUWFJFHSA-N	-1	0	486.578	5.008	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc2oc(-c3ccccc3)nc2c1	ZINC000003024703	526321484	/nfs/dbraw/zinc/32/14/84/526321484.db2.gz	VHYHPXFFVLBDEQ-FOKLQQMPSA-N	-1	0	472.136	6.476	50	30		JKEARM
[O-]c1c(Br)cc(C=Nc2ccc3[nH]c(-c4ccccc4)nc3c2)c(O)c1Br	ZINC000015962110	526322111	/nfs/dbraw/zinc/32/21/11/526322111.db2.gz	MMXDBPXQWPQIGR-AUEPDCJTSA-N	-1	0	487.151	5.917	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1	ZINC000003084979	526323938	/nfs/dbraw/zinc/32/39/38/526323938.db2.gz	JFLAOPPWPZPLCN-YCPBAFNGSA-N	-1	0	452.124	7.565	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N\c1ccc(O)c(-c2nc3ccccc3[nH]2)c1	ZINC000021966503	526341249	/nfs/dbraw/zinc/34/12/49/526341249.db2.gz	ASBUARBGFLBIOS-RMORIDSASA-N	-1	0	487.151	5.917	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(Cl)cc2)s1	ZINC000016741837	526354295	/nfs/dbraw/zinc/35/42/95/526354295.db2.gz	AAIDPKIQJKAWFE-SFHVURJKSA-N	-1	0	451.891	5.029	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)s1	ZINC000009186498	526355066	/nfs/dbraw/zinc/35/50/66/526355066.db2.gz	WRCYPDYWEIMHMG-INIZCTEOSA-N	-1	0	490.766	5.045	50	30		JKEARM
O=C([O-])c1cccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)c1	ZINC000015931934	526387592	/nfs/dbraw/zinc/38/75/92/526387592.db2.gz	BAXSNAPIZOKIQY-WQRHYEAKSA-N	-1	0	469.316	5.299	50	30		JKEARM
O=C([O-])c1ccccc1-c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1	ZINC000009234558	526395563	/nfs/dbraw/zinc/39/55/63/526395563.db2.gz	GWEXYINVCUGRMO-OGLMXYFKSA-N	-1	0	491.511	5.763	50	30		JKEARM
Cc1csc(C(C#N)=C([O-])COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1	ZINC000009766127	526400181	/nfs/dbraw/zinc/40/01/81/526400181.db2.gz	NOQVRSOAXWYJEO-KRWDZBQOSA-N	-1	0	456.608	5.104	50	30		JKEARM
Cc1csc(C(C#N)=C([O-])COC(=O)c2oc3ccccc3c2CSC2CCCCC2)n1	ZINC000009963775	526426295	/nfs/dbraw/zinc/42/62/95/526426295.db2.gz	KQOCCIFMFZVHLP-GOSISDBHSA-N	-1	0	468.600	5.797	50	30		JKEARM
N#Cc1c(=O)[n-]c(-c2ccc(Nc3ccnc4cc(Cl)ccc43)cc2)cc1-c1cccc(Cl)c1	ZINC000012428745	526517472	/nfs/dbraw/zinc/51/74/72/526517472.db2.gz	CRKVVRSWUHIQJS-UHFFFAOYSA-N	-1	0	483.358	7.179	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1cc2ccccc2o1	ZINC000016736203	526641522	/nfs/dbraw/zinc/64/15/22/526641522.db2.gz	QFOMJETVJWGWKK-SFHVURJKSA-N	-1	0	481.327	5.435	50	30		JKEARM
O=C(c1ccccc1)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Cl)c([O-])c(Br)c1	ZINC000000679487	526789995	/nfs/dbraw/zinc/78/99/95/526789995.db2.gz	CUTJNBFWYVZQEE-HXUWFJFHSA-N	-1	0	499.817	5.621	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccco2)C1=C([O-])c1cccs1	ZINC000009329374	526833120	/nfs/dbraw/zinc/83/31/20/526833120.db2.gz	YRMJJHVEZBADEO-KRWDZBQOSA-N	-1	0	481.580	5.268	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(F)cc2)C1=C([O-])c1cccs1	ZINC000009041670	526833677	/nfs/dbraw/zinc/83/36/77/526833677.db2.gz	RSOAFNSGGFMUMW-GOSISDBHSA-N	-1	0	454.479	5.419	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Br)c2)sc1C	ZINC000009067311	526961271	/nfs/dbraw/zinc/96/12/71/526961271.db2.gz	FKXJQQZWPYOAAD-INIZCTEOSA-N	-1	0	475.389	5.367	50	30		JKEARM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc3oc(-c4cccc5ccccc54)nc3c2)c1	ZINC000003090222	527326738	/nfs/dbraw/zinc/32/67/38/527326738.db2.gz	OIFIETXHWRYCEC-LGJNPRDNSA-N	-1	0	488.297	6.775	50	30		JKEARM
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1[O-]	ZINC000003083468	527333207	/nfs/dbraw/zinc/33/32/07/527333207.db2.gz	HDLPAYIZANFUAM-PGGKNCGUSA-N	-1	0	462.676	6.819	50	30		JKEARM
O=[N+]([O-])c1ccc(COc2ccc(C=Nn3c(=S)[n-]nc3-c3ccccc3)cc2Cl)cc1	ZINC000009296296	527353130	/nfs/dbraw/zinc/35/31/30/527353130.db2.gz	OETVUDVXLRVGDN-ZMOGYAJESA-N	-1	0	465.922	5.630	50	30		JKEARM
O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c1[O-]	ZINC000003092039	527384841	/nfs/dbraw/zinc/38/48/41/527384841.db2.gz	NPGWWXRYJRJFNT-SSDVNMTOSA-N	-1	0	485.237	5.464	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1ccc(O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000018198791	527564831	/nfs/dbraw/zinc/56/48/31/527564831.db2.gz	LGCYXRNZZPOHFF-GKVSMKOHSA-N	-1	0	497.576	5.604	50	30		JKEARM
CCCCCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c([O-])c2ccccc21	ZINC000102860099	534984672	/nfs/dbraw/zinc/98/46/72/534984672.db2.gz	CMAMQZDGCWUKDA-UHFFFAOYSA-N	-1	0	485.422	6.391	50	30		JKEARM
CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102879694	535122922	/nfs/dbraw/zinc/12/29/22/535122922.db2.gz	VEMXKHVSYKBMCT-MRJHHRETSA-N	-1	0	476.529	5.952	50	30		JKEARM
CCC(=Nc1ccc(Br)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000102442989	535222786	/nfs/dbraw/zinc/22/27/86/535222786.db2.gz	QZSXVJLALXTTOQ-DHRITJCHSA-N	-1	0	495.324	6.500	50	30		JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000102690059	535284280	/nfs/dbraw/zinc/28/42/80/535284280.db2.gz	NWMKBFAUMJZZPP-AYWGPLOBSA-N	-1	0	488.565	5.867	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3cccc(OC)c3)sc2c1	ZINC000102533915	535442317	/nfs/dbraw/zinc/44/23/17/535442317.db2.gz	ZESMLWLRBZFBDD-MOBKVPTQSA-N	-1	0	490.537	5.231	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102504641	535442338	/nfs/dbraw/zinc/44/23/38/535442338.db2.gz	NPVMFEDXJCIAQE-HOGKFDNTSA-N	-1	0	492.503	5.600	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1	ZINC000102883324	535442910	/nfs/dbraw/zinc/44/29/10/535442910.db2.gz	JRQPSFZTOJLFAJ-MOBKVPTQSA-N	-1	0	474.513	5.460	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102878395	535443021	/nfs/dbraw/zinc/44/30/21/535443021.db2.gz	CEYVODFRIIYVAK-MRJHHRETSA-N	-1	0	494.956	5.876	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(OC)cc3)sc2c1	ZINC000102523242	535443185	/nfs/dbraw/zinc/44/31/85/535443185.db2.gz	XIFLFMSNRJLKIK-HOGKFDNTSA-N	-1	0	490.537	5.231	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102860132	535443227	/nfs/dbraw/zinc/44/32/27/535443227.db2.gz	PFAJQZKSQGXPSX-NHFXJNLRSA-N	-1	0	464.474	5.053	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000102715700	535828401	/nfs/dbraw/zinc/82/84/01/535828401.db2.gz	RLUOJFZUIOAZFW-MRJHHRETSA-N	-1	0	489.509	5.295	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C)o3)sc2c1	ZINC000102726283	535829992	/nfs/dbraw/zinc/82/99/92/535829992.db2.gz	PWTRRAPXLSPQQS-JBCNATCCSA-N	-1	0	462.502	5.526	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102728534	535830135	/nfs/dbraw/zinc/83/01/35/535830135.db2.gz	KLXJHGVNGACYAP-MOBKVPTQSA-N	-1	0	492.959	6.278	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(OC)c3OC)sc2c1	ZINC000102705155	535830601	/nfs/dbraw/zinc/83/06/01/535830601.db2.gz	BVSXDJQHMYQHRT-MRJHHRETSA-N	-1	0	490.537	5.095	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccco3)sc2c1	ZINC000102704673	535830686	/nfs/dbraw/zinc/83/06/86/535830686.db2.gz	WEPMZSRESPLYFI-NHFXJNLRSA-N	-1	0	464.930	5.731	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102892009	535831252	/nfs/dbraw/zinc/83/12/52/535831252.db2.gz	YLEJWKNBHPAXOI-NHFXJNLRSA-N	-1	0	464.543	5.686	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102708555	535832330	/nfs/dbraw/zinc/83/23/30/535832330.db2.gz	ZIURLHUPPSFSNF-YDJIHCHBSA-N	-1	0	480.998	6.200	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccccc3F)sc2c1	ZINC000102892008	535832478	/nfs/dbraw/zinc/83/24/78/535832478.db2.gz	YLEJWKNBHPAXOI-YDJIHCHBSA-N	-1	0	464.543	5.686	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(C)cc4)c3=O)n2)cc1	ZINC000096429681	536498131	/nfs/dbraw/zinc/49/81/31/536498131.db2.gz	ORQBPBPEOVWFND-RMLRFSFXSA-N	-1	0	467.554	5.346	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102878905	536569009	/nfs/dbraw/zinc/56/90/09/536569009.db2.gz	NIDPPYMVSARSGL-MRJHHRETSA-N	-1	0	478.476	5.209	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000102857423	536569940	/nfs/dbraw/zinc/56/99/40/536569940.db2.gz	IGIHJFLUFJBIBE-MRJHHRETSA-N	-1	0	494.931	5.724	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1	ZINC000000637505	553721549	/nfs/dbraw/zinc/72/15/49/553721549.db2.gz	VSZLIJDOXUDDSR-KRWDZBQOSA-N	-1	0	460.342	5.245	50	30		JKEARM
CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCC(=O)[O-])C2=C1C(=O)CC(C)(C)C2	ZINC000000663724	553740477	/nfs/dbraw/zinc/74/04/77/553740477.db2.gz	IJYOGIAEVJKWFF-UHFFFAOYSA-N	-1	0	465.590	5.246	50	30		JKEARM
O=C(c1ccccc1)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Cl)c([O-])c(Br)c1	ZINC000000679488	553752740	/nfs/dbraw/zinc/75/27/40/553752740.db2.gz	CUTJNBFWYVZQEE-FQEVSTJZSA-N	-1	0	499.817	5.621	50	30		JKEARM
COc1cccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])c1	ZINC000000718259	553770377	/nfs/dbraw/zinc/77/03/77/553770377.db2.gz	DYSRQKPJDLJHSR-DFXYEROKSA-N	-1	0	496.563	5.461	50	30		JKEARM
Cc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000000985252	553893160	/nfs/dbraw/zinc/89/31/60/553893160.db2.gz	HBARLUBOCMXGNF-CHJDUVSTSA-N	-1	0	480.564	5.760	50	30		JKEARM
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C(=O)N2C)cc1	ZINC000001012438	553899784	/nfs/dbraw/zinc/89/97/84/553899784.db2.gz	RKFDGDBVOWHHKZ-REQWNXGKSA-N	-1	0	451.331	5.110	50	30		JKEARM
CCOC(=O)c1cc(/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1Oc1cncc(Cl)c1	ZINC000001031435	553901109	/nfs/dbraw/zinc/90/11/09/553901109.db2.gz	SCTLCKBUARJYOM-JQAMDZJQSA-N	-1	0	465.720	6.467	50	30		JKEARM
COc1cc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1OCc1ccccc1	ZINC000001059015	553902463	/nfs/dbraw/zinc/90/24/63/553902463.db2.gz	RTDVYXXXLKHXJU-MTDXEUNCSA-N	-1	0	473.554	5.221	50	30		JKEARM
COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000001097614	553906859	/nfs/dbraw/zinc/90/68/59/553906859.db2.gz	SDUCGNJMNAKSTA-IIMAJNMQSA-N	-1	0	496.563	5.461	50	30		JKEARM
COc1cc(/C=N/c2ccc(C)cc2Br)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000001101705	553908128	/nfs/dbraw/zinc/90/81/28/553908128.db2.gz	ZEAIIQNNZOHMKU-DHRITJCHSA-N	-1	0	454.320	5.794	50	30		JKEARM
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	ZINC000001104647	553908472	/nfs/dbraw/zinc/90/84/72/553908472.db2.gz	RPAXRGWLBPIEGN-VULFUBBASA-N	-1	0	456.458	5.638	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000001153787	553917407	/nfs/dbraw/zinc/91/74/07/553917407.db2.gz	UUWGFTCTMJAXGB-IBGZPJMESA-N	-1	0	454.935	5.367	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc3ccccc32)s1	ZINC000001166095	553920352	/nfs/dbraw/zinc/92/03/52/553920352.db2.gz	LOUQHTOJBDPKQE-HXUWFJFHSA-N	-1	0	461.930	5.436	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccs2)C1=C([O-])c1ccc(F)cc1	ZINC000001451682	553974122	/nfs/dbraw/zinc/97/41/22/553974122.db2.gz	RIDIZZIQARIANH-SFHVURJKSA-N	-1	0	454.479	5.419	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3cccs3)sc2c1	ZINC000001451501	553974160	/nfs/dbraw/zinc/97/41/60/553974160.db2.gz	BXNBEQMNMQAGRQ-LJQANCHMSA-N	-1	0	450.541	5.605	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3cccs3)sc2c1	ZINC000001451500	553974189	/nfs/dbraw/zinc/97/41/89/553974189.db2.gz	BXNBEQMNMQAGRQ-IBGZPJMESA-N	-1	0	450.541	5.605	50	30		JKEARM
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1[O-]	ZINC000001818319	553992745	/nfs/dbraw/zinc/99/27/45/553992745.db2.gz	QIOBBWOKDTXRNB-KKMKTNMSSA-N	-1	0	478.291	7.319	50	30		JKEARM
[O-]c1c(Br)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCCCC1	ZINC000001854210	553996325	/nfs/dbraw/zinc/99/63/25/553996325.db2.gz	IUIZMOSOHQSZKC-OPEKNORGSA-N	-1	0	461.709	6.568	50	30		JKEARM
O=c1oc2ccccc2cc1-c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1	ZINC000001884415	554000402	/nfs/dbraw/zinc/00/04/02/554000402.db2.gz	HEECDUFHCSBKQC-WYMPLXKRSA-N	-1	0	465.259	5.587	50	30		JKEARM
CCOc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3o2)cc1	ZINC000001885039	554000748	/nfs/dbraw/zinc/00/07/48/554000748.db2.gz	WXIAKKWFZWHWIN-BRJLIKDPSA-N	-1	0	471.738	6.766	50	30		JKEARM
Cc1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4[O-])c3C)nc2c1	ZINC000001885058	554000803	/nfs/dbraw/zinc/00/08/03/554000803.db2.gz	MAQVMBRAJIDNGV-OPEKNORGSA-N	-1	0	455.739	6.984	50	30		JKEARM
CC(C)(C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(Cl)c4[O-])cc3)nc2c1	ZINC000001921469	554004927	/nfs/dbraw/zinc/00/49/27/554004927.db2.gz	GSCUYTNAIOCYPG-UVHMKAGCSA-N	-1	0	483.793	7.664	50	30		JKEARM
Cc1cc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])ccc1NC(=O)c1ccccc1	ZINC000001948663	554006028	/nfs/dbraw/zinc/00/60/28/554006028.db2.gz	QZALCPNZXSMGFI-RDRPBHBLSA-N	-1	0	465.509	6.203	50	30		JKEARM
Cc1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5)cc([N+](=O)[O-])c4[O-])c3)nc2c1	ZINC000001947791	554006060	/nfs/dbraw/zinc/00/60/60/554006060.db2.gz	OPEKYJHBGIZPRQ-STBIYBPSSA-N	-1	0	463.493	6.758	50	30		JKEARM
CCc1ccc2oc(-c3cc(/N=C/c4cc(Br)cc(OC)c4O)ccc3[O-])nc2c1	ZINC000001955258	554007726	/nfs/dbraw/zinc/00/77/26/554007726.db2.gz	XKKFKKSUJDBPMH-BRJLIKDPSA-N	-1	0	467.319	5.990	50	30		JKEARM
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1cccc(-c2nc3cc(Cl)ccc3o2)c1	ZINC000001958447	554007880	/nfs/dbraw/zinc/00/78/80/554007880.db2.gz	NJGPABHMVJZDRG-KIBLKLHPSA-N	-1	0	456.285	6.783	50	30		JKEARM
Cc1ccc(/N=C2\S/C(=C\c3cccc([N+](=O)[O-])c3[O-])C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000002083901	554029795	/nfs/dbraw/zinc/02/97/95/554029795.db2.gz	OGCHPLJDEGKDKK-SOYCWMIESA-N	-1	0	473.554	6.343	50	30		JKEARM
CCc1ccc(/N=C2\S/C(=C\c3cc([N+](=O)[O-])ccc3[O-])C(=O)N2c2ccc(CC)cc2)cc1	ZINC000002092942	554036428	/nfs/dbraw/zinc/03/64/28/554036428.db2.gz	XZJDJARLEJEXOZ-LMTJQJACSA-N	-1	0	473.554	6.234	50	30		JKEARM
CCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCC(=O)[O-])C2=C1C(=O)CC(C)(C)C2	ZINC000002127779	554058818	/nfs/dbraw/zinc/05/88/18/554058818.db2.gz	IRGKWHKUQYKYGM-UHFFFAOYSA-N	-1	0	479.617	5.636	50	30		JKEARM
N#C/C(=N\[N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000002151091	554069640	/nfs/dbraw/zinc/06/96/40/554069640.db2.gz	YZHOCOGMXVAAAW-VULFUBBASA-N	-1	0	455.767	5.100	50	30		JKEARM
COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000002167211	554075815	/nfs/dbraw/zinc/07/58/15/554075815.db2.gz	IIMOATJKUQYTQH-IMPNCLLRSA-N	-1	0	481.755	5.043	50	30		JKEARM
C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1OC	ZINC000002167157	554075841	/nfs/dbraw/zinc/07/58/41/554075841.db2.gz	ZIVVDOSJJXSRIE-BGIIPVEPSA-N	-1	0	493.368	5.499	50	30		JKEARM
Cc1ccc(-n2c([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C#N)c3nc4ccccc4nc32)cc1	ZINC000002223315	554101914	/nfs/dbraw/zinc/10/19/14/554101914.db2.gz	HWBLWEGHSHTCQW-UHFFFAOYSA-N	-1	0	473.945	5.208	50	30		JKEARM
CCOC(=O)c1c(C)c(C)sc1/N=C/c1c2c(cc(Br)c1[O-])oc1c2CCCC1	ZINC000002260672	554121792	/nfs/dbraw/zinc/12/17/92/554121792.db2.gz	WXEYNYFBXDRINB-YSURURNPSA-N	-1	0	476.392	6.385	50	30		JKEARM
N#Cc1c2nc3ccccc3nc2n(Cc2ccccc2)c1[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000002319909	554146957	/nfs/dbraw/zinc/14/69/57/554146957.db2.gz	CZFTVEJYZVJRET-UHFFFAOYSA-N	-1	0	489.560	5.458	50	30		JKEARM
COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc(Br)c1O	ZINC000002320768	554147276	/nfs/dbraw/zinc/14/72/76/554147276.db2.gz	VKWZNXJKCLWTCF-SSDVNMTOSA-N	-1	0	461.385	5.264	50	30		JKEARM
COc1ccccc1C(=O)NC([N-]c1sc2c(c1C#N)CCCC2)(C(F)(F)F)C(F)(F)F	ZINC000002326545	554149441	/nfs/dbraw/zinc/14/94/41/554149441.db2.gz	ONDDYUBMKZDMQC-UHFFFAOYSA-N	-1	0	477.430	5.170	50	30		JKEARM
COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1	ZINC000002328127	554150108	/nfs/dbraw/zinc/15/01/08/554150108.db2.gz	WUBQVEQMKAFFSK-OGLMXYFKSA-N	-1	0	472.614	6.375	50	30		JKEARM
[O-]c1c(Br)cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1Br	ZINC000002748608	554325194	/nfs/dbraw/zinc/32/51/94/554325194.db2.gz	SRDRPAGYZAGPGD-KPSZGOFPSA-N	-1	0	498.027	5.545	50	30		JKEARM
COc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc1COc1ccccc1Cc1ccccc1	ZINC000002791692	554347096	/nfs/dbraw/zinc/34/70/96/554347096.db2.gz	XUMDGQFHRDEMLA-WKULSOCRSA-N	-1	0	498.530	5.646	50	30		JKEARM
COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c([O-])c(Cl)c2)C2=C1CC(C)(C)CC2=O	ZINC000002818616	554363708	/nfs/dbraw/zinc/36/37/08/554363708.db2.gz	WGSAJKKVUNUHIU-UHFFFAOYSA-N	-1	0	492.443	6.031	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	ZINC000006212223	554520061	/nfs/dbraw/zinc/52/00/61/554520061.db2.gz	VPOARTHDQRKUOB-FQEVSTJZSA-N	-1	0	481.892	5.317	50	30		JKEARM
CCCCCCCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(CCCCCC)s2)cc1	ZINC000008385677	554568892	/nfs/dbraw/zinc/56/88/92/554568892.db2.gz	ICZAUIROHLDROK-UHFFFAOYSA-N	-1	0	482.672	5.981	50	30		JKEARM
O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccccc2F)C2=C1CCCC2=O	ZINC000008396518	554571401	/nfs/dbraw/zinc/57/14/01/554571401.db2.gz	HIZYKKXCKPKIPX-UHFFFAOYSA-N	-1	0	489.543	5.293	50	30		JKEARM
Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c(C)c1	ZINC000008396560	554571499	/nfs/dbraw/zinc/57/14/99/554571499.db2.gz	BFVIEHJCNXNPEW-OLFWJLLRSA-N	-1	0	451.555	5.646	50	30		JKEARM
C=CCCCCCCCCCCCCCC[C@@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1)C(=O)[O-]	ZINC000008397141	554571947	/nfs/dbraw/zinc/57/19/47/554571947.db2.gz	OSCANHQPEAEJAV-DEOSSOPVSA-N	-1	0	497.680	6.591	50	30		JKEARM
COc1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c1	ZINC000008397621	554572611	/nfs/dbraw/zinc/57/26/11/554572611.db2.gz	TVFYCBOVPFIEHU-WEMUOSSPSA-N	-1	0	453.527	5.038	50	30		JKEARM
O=C(c1ccccc1)c1cc(Cl)ccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1	ZINC000008398072	554572896	/nfs/dbraw/zinc/57/28/96/554572896.db2.gz	OFQZDCDAPZJLKP-ZXPTYKNPSA-N	-1	0	478.939	5.790	50	30		JKEARM
COc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])ccc3o2)cc1Br	ZINC000008398920	554573982	/nfs/dbraw/zinc/57/39/82/554573982.db2.gz	WBJSQHCFLGCLMM-FOKLQQMPSA-N	-1	0	468.263	5.630	50	30		JKEARM
COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1CSc1nc2ccccc2[nH]1	ZINC000008399115	554574244	/nfs/dbraw/zinc/57/42/44/554574244.db2.gz	GUCDOSJNXVIKPO-GXDHUFHOSA-N	-1	0	466.562	6.619	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(-c2ccc(Br)cc2)nn1-c1ccccc1	ZINC000008404013	554576716	/nfs/dbraw/zinc/57/67/16/554576716.db2.gz	RQZQKIPVIMXSKE-LGJNPRDNSA-N	-1	0	487.184	7.065	50	30		JKEARM
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc(C(=O)[O-])c2)o1	ZINC000008443831	554593311	/nfs/dbraw/zinc/59/33/11/554593311.db2.gz	NWNZNPKRSXQYGO-SANMLTNESA-N	-1	0	470.525	5.808	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)c2cccs2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCCC2	ZINC000008445405	554594785	/nfs/dbraw/zinc/59/47/85/554594785.db2.gz	MUTXSPUDAQQNDU-UHFFFAOYSA-N	-1	0	481.487	6.003	50	30		JKEARM
N#Cc1c(S[C@@H](C(=O)[O-])c2ccccc2)nc(C23CC4CC(CC(C4)C2)C3)cc1C(F)(F)F	ZINC000008451088	554597056	/nfs/dbraw/zinc/59/70/56/554597056.db2.gz	FMQQBADJKRDHJR-MSQNUCTKSA-N	-1	0	472.532	6.358	50	30		JKEARM
COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)[O-]	ZINC000008454225	554599598	/nfs/dbraw/zinc/59/95/98/554599598.db2.gz	ULNOGPXKLLJDTC-ZRZAIWOGSA-N	-1	0	480.586	5.341	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000008740025	554641851	/nfs/dbraw/zinc/64/18/51/554641851.db2.gz	NNJHEUKKTSZQQV-HXUWFJFHSA-N	-1	0	494.569	5.436	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000008743522	554646168	/nfs/dbraw/zinc/64/61/68/554646168.db2.gz	WWMFGKMTHKXICA-OAQYLSRUSA-N	-1	0	487.339	5.860	50	30		JKEARM
C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(Cl)c2)nc1C	ZINC000008779367	554676555	/nfs/dbraw/zinc/67/65/55/554676555.db2.gz	ZRFYZTNXNBEMHM-LJQANCHMSA-N	-1	0	494.956	5.231	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008816854	554699003	/nfs/dbraw/zinc/69/90/03/554699003.db2.gz	NMXIUSGRLXTBPG-LJQANCHMSA-N	-1	0	466.902	5.334	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cccc(F)c2)cc1	ZINC000008817998	554701133	/nfs/dbraw/zinc/70/11/33/554701133.db2.gz	DLCOXICTLSAXGL-JOCHJYFZSA-N	-1	0	490.512	5.236	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1Cl	ZINC000008818135	554701625	/nfs/dbraw/zinc/70/16/25/554701625.db2.gz	ZZKLHMZVEHRKQJ-FQEVSTJZSA-N	-1	0	499.748	5.289	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1Cl	ZINC000008818136	554701737	/nfs/dbraw/zinc/70/17/37/554701737.db2.gz	ZZKLHMZVEHRKQJ-HXUWFJFHSA-N	-1	0	499.748	5.289	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(Br)cc2)no1	ZINC000008827768	554717755	/nfs/dbraw/zinc/71/77/55/554717755.db2.gz	XLMXTRXHLIKQFN-FQEVSTJZSA-N	-1	0	479.286	5.275	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000008836650	554736858	/nfs/dbraw/zinc/73/68/58/554736858.db2.gz	WGTGZPRVVULFHD-NRFANRHFSA-N	-1	0	462.477	5.666	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccccc3OC)sc2c1	ZINC000008837117	554737575	/nfs/dbraw/zinc/73/75/75/554737575.db2.gz	VWBFDRGCUFCDKF-JOCHJYFZSA-N	-1	0	490.537	5.388	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccccc3F)sc2c1	ZINC000008837541	554738639	/nfs/dbraw/zinc/73/86/39/554738639.db2.gz	GWMVAMCRSXXMCP-NRFANRHFSA-N	-1	0	478.501	5.518	50	30		JKEARM
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O[C@@H](C)C(=O)[O-]	ZINC000008854719	554750269	/nfs/dbraw/zinc/75/02/69/554750269.db2.gz	MVQJAKADNXIHCW-RKOGDMNLSA-N	-1	0	471.553	6.010	50	30		JKEARM
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O[C@H](C)C(=O)[O-]	ZINC000008854720	554750329	/nfs/dbraw/zinc/75/03/29/554750329.db2.gz	MVQJAKADNXIHCW-CHAGWJKLSA-N	-1	0	471.553	6.010	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000008894212	554783131	/nfs/dbraw/zinc/78/31/31/554783131.db2.gz	LYRYFNUTNUCXJT-FQEVSTJZSA-N	-1	0	475.482	5.143	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000008896812	554786745	/nfs/dbraw/zinc/78/67/45/554786745.db2.gz	DDBCUTOZRBOAQU-JOCHJYFZSA-N	-1	0	476.504	5.920	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1	ZINC000008902138	554796119	/nfs/dbraw/zinc/79/61/19/554796119.db2.gz	ASSNALSYKYFARI-IBGZPJMESA-N	-1	0	453.951	5.406	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000008905392	554799693	/nfs/dbraw/zinc/79/96/93/554799693.db2.gz	JZPUWXDONXIGGZ-IBGZPJMESA-N	-1	0	452.919	5.144	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	ZINC000008914987	554808173	/nfs/dbraw/zinc/80/81/73/554808173.db2.gz	RXXRDYYLOCSTBN-HXUWFJFHSA-N	-1	0	473.312	5.390	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)o1	ZINC000008919861	554816638	/nfs/dbraw/zinc/81/66/38/554816638.db2.gz	BWGOQNGZBLOTTI-LJQANCHMSA-N	-1	0	468.893	5.773	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1	ZINC000008920983	554817662	/nfs/dbraw/zinc/81/76/62/554817662.db2.gz	UZWQKYXSNUKBOH-IBGZPJMESA-N	-1	0	497.370	5.253	50	30		JKEARM
O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000008922696	554819522	/nfs/dbraw/zinc/81/95/22/554819522.db2.gz	VMUUXUPOOLFMDP-HXUWFJFHSA-N	-1	0	479.286	5.140	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000008934747	554829287	/nfs/dbraw/zinc/82/92/87/554829287.db2.gz	NQSGJSJIXDOHEY-FQEVSTJZSA-N	-1	0	491.550	5.611	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000008934746	554829434	/nfs/dbraw/zinc/82/94/34/554829434.db2.gz	NQSGJSJIXDOHEY-HXUWFJFHSA-N	-1	0	491.550	5.611	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cccc(Cl)c4)c3=O)n2)cc1	ZINC000008935227	554830028	/nfs/dbraw/zinc/83/00/28/554830028.db2.gz	BCDOGNRWWCECQZ-BYNJWEBRSA-N	-1	0	487.972	5.691	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(Cl)cc4)c3=O)n2)cc1	ZINC000008951878	554835103	/nfs/dbraw/zinc/83/51/03/554835103.db2.gz	DWZPXFSLPIMFJK-BYNJWEBRSA-N	-1	0	487.972	5.691	50	30		JKEARM
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000008951928	554835125	/nfs/dbraw/zinc/83/51/25/554835125.db2.gz	QGWDYPREORDRIT-QPDIEQQYSA-N	-1	0	468.678	6.621	50	30	biogenic	JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1	ZINC000008973482	554844499	/nfs/dbraw/zinc/84/44/99/554844499.db2.gz	QPLLKTLGDSFRFS-NRFANRHFSA-N	-1	0	476.510	5.080	50	30		JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000008973801	554845281	/nfs/dbraw/zinc/84/52/81/554845281.db2.gz	AGYJSHCWZJGFCC-NRFANRHFSA-N	-1	0	478.501	5.600	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000008980623	554846740	/nfs/dbraw/zinc/84/67/40/554846740.db2.gz	GVIKTKUOYDSPKE-MRXNPFEDSA-N	-1	0	475.751	5.342	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000008980886	554846785	/nfs/dbraw/zinc/84/67/85/554846785.db2.gz	CDUQRYYYQUBOGP-HXUWFJFHSA-N	-1	0	480.929	5.724	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(OC)cc3)sc2c1	ZINC000008987902	554850439	/nfs/dbraw/zinc/85/04/39/554850439.db2.gz	XBOLZBYSHNEOON-QFIPXVFZSA-N	-1	0	490.537	5.388	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1	ZINC000008988318	554850877	/nfs/dbraw/zinc/85/08/77/554850877.db2.gz	FTNDVMYVJMBGAE-HXUWFJFHSA-N	-1	0	464.930	5.942	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cccc(Br)c1	ZINC000008989778	554851387	/nfs/dbraw/zinc/85/13/87/554851387.db2.gz	IBYBTWDNQNTKBD-HKOYGPOVSA-N	-1	0	454.353	5.072	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(OC)cc3)sc2c1	ZINC000008996257	554856668	/nfs/dbraw/zinc/85/66/68/554856668.db2.gz	RJWIBIQGQMZJEL-NRFANRHFSA-N	-1	0	460.511	5.243	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)cc2)s1	ZINC000008996385	554856871	/nfs/dbraw/zinc/85/68/71/554856871.db2.gz	CWBFHMIWJLTONJ-LJQANCHMSA-N	-1	0	469.950	5.070	50	30		JKEARM
C=CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000008996504	554857218	/nfs/dbraw/zinc/85/72/18/554857218.db2.gz	TZSFXIGNBYVABG-HSZRJFAPSA-N	-1	0	486.549	5.799	50	30		JKEARM
C=CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000008996505	554857341	/nfs/dbraw/zinc/85/73/41/554857341.db2.gz	TZSFXIGNBYVABG-QHCPKHFHSA-N	-1	0	486.549	5.799	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009007889	554861581	/nfs/dbraw/zinc/86/15/81/554861581.db2.gz	WVPBYRQQPIEMQT-NRFANRHFSA-N	-1	0	489.484	5.435	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3cccc(OC)c3)sc2c1	ZINC000009007992	554861823	/nfs/dbraw/zinc/86/18/23/554861823.db2.gz	CQLVMPOGNKWGAJ-JOCHJYFZSA-N	-1	0	490.537	5.388	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(F)cc1	ZINC000009008054	554862263	/nfs/dbraw/zinc/86/22/63/554862263.db2.gz	XXTRXJXHYOWVIG-HXUWFJFHSA-N	-1	0	482.895	6.011	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Br)cc3)sc2c1	ZINC000009008185	554862490	/nfs/dbraw/zinc/86/24/90/554862490.db2.gz	BZUFZNADJZYULW-LJQANCHMSA-N	-1	0	495.354	5.743	50	30		JKEARM
N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1ccccc1	ZINC000009042007	554869207	/nfs/dbraw/zinc/86/92/07/554869207.db2.gz	HOZYVOZTGCTYNM-UHFFFAOYSA-N	-1	0	454.511	5.244	50	30		JKEARM
Cc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)[N-]C2=S)c(C)c1	ZINC000009264458	555039612	/nfs/dbraw/zinc/03/96/12/555039612.db2.gz	MPDLLOKRKGLORI-ZVHZXABRSA-N	-1	0	490.588	5.009	50	30		JKEARM
N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)[O-])c3)c3ccccc23)C1=O	ZINC000009265317	555041092	/nfs/dbraw/zinc/04/10/92/555041092.db2.gz	LCEOVNMJPYXCCS-DHRITJCHSA-N	-1	0	493.544	5.496	50	30		JKEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Br)cc3)ccc2O1	ZINC000009324671	555097253	/nfs/dbraw/zinc/09/72/53/555097253.db2.gz	YRPJLPAOBXMXFF-BUXKBTBVSA-N	-1	0	497.370	5.012	50	30		JKEARM
O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1[O-]	ZINC000009425570	555190355	/nfs/dbraw/zinc/19/03/55/555190355.db2.gz	YGFOLXLOQQRYCA-MUFRIFMGSA-N	-1	0	483.911	7.103	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N/c1ccc(Cl)c(C(=O)[O-])c1	ZINC000013496607	555412002	/nfs/dbraw/zinc/41/20/02/555412002.db2.gz	FJJBXYXORIQWLQ-YVQDBNNVSA-N	-1	0	483.889	5.440	50	30		JKEARM
CCCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])c1	ZINC000009602048	555427778	/nfs/dbraw/zinc/42/77/78/555427778.db2.gz	JINSJPLTTRPAGF-NDEPHWFRSA-N	-1	0	490.600	5.873	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Cl)c2)nc1C	ZINC000013549733	555491118	/nfs/dbraw/zinc/49/11/18/555491118.db2.gz	ANLQUFYVKPSBIZ-MRXNPFEDSA-N	-1	0	488.974	5.126	50	30		JKEARM
O=c1c(N=Nc2ccccc2Cl)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000013573849	555512160	/nfs/dbraw/zinc/51/21/60/555512160.db2.gz	BMEMIPWZWRRLCF-SLMZUGIISA-N	-1	0	457.946	5.683	50	30		JKEARM
CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1OCC	ZINC000019890660	555529882	/nfs/dbraw/zinc/52/98/82/555529882.db2.gz	OMDWMZFBBXUSJN-UHFFFAOYSA-N	-1	0	495.616	5.254	50	30		JKEARM
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1Cl	ZINC000019890683	555530147	/nfs/dbraw/zinc/53/01/47/555530147.db2.gz	MIZDDLFOFINVLP-UHFFFAOYSA-N	-1	0	471.981	5.119	50	30		JKEARM
C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1Cl	ZINC000019890690	555530184	/nfs/dbraw/zinc/53/01/84/555530184.db2.gz	VMZNJWXJYDUKNM-UHFFFAOYSA-N	-1	0	496.003	5.122	50	30		JKEARM
O=C([O-])c1cc(NN=Cc2cc(Br)ccc2OCc2ccc(F)cc2)ccc1Cl	ZINC000009833561	555536295	/nfs/dbraw/zinc/53/62/95/555536295.db2.gz	JPTFQNPKTYKIRO-GATIEOLUSA-N	-1	0	477.717	5.965	50	30		JKEARM
O=C(NC([N-]c1ncc(Cl)cc1Cl)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1	ZINC000019944297	555562740	/nfs/dbraw/zinc/56/27/40/555562740.db2.gz	WSZLPEZYBFVLKE-UHFFFAOYSA-N	-1	0	450.141	5.190	50	30		JKEARM
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccccc2Cl)c1	ZINC000020029420	555604916	/nfs/dbraw/zinc/60/49/16/555604916.db2.gz	OCNIGDYFRLSKGD-OILJVOJPSA-N	-1	0	459.885	5.221	50	30		JKEARM
C=CCc1cccc([C@@H]2CC(c3c([O-])cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1O	ZINC000013739558	555607115	/nfs/dbraw/zinc/60/71/15/555607115.db2.gz	QGLYMDKUNMJFTL-NRFANRHFSA-N	-1	0	487.499	6.465	50	30		JKEARM
Cc1ccc(-c2nc(C#N)c([N-]N=C3c4ccccc4N(Cc4ccccc4F)C3=O)o2)cc1	ZINC000013810194	555625141	/nfs/dbraw/zinc/62/51/41/555625141.db2.gz	PILHKKXWNCAYAW-WMMMYUQOSA-N	-1	0	451.461	5.024	50	30		JKEARM
C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000013881647	555640173	/nfs/dbraw/zinc/64/01/73/555640173.db2.gz	DGCWECCULFOHPD-BDOZFWBASA-N	-1	0	470.550	5.754	50	30		JKEARM
CSc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000013881590	555640261	/nfs/dbraw/zinc/64/02/61/555640261.db2.gz	HWWNMQXZLOJPPW-GZAOZUBMSA-N	-1	0	460.580	5.911	50	30		JKEARM
CCc1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4[O-])c3)nc2c1	ZINC000013898718	555645175	/nfs/dbraw/zinc/64/51/75/555645175.db2.gz	AOXSFSQFJLNDQG-BRJLIKDPSA-N	-1	0	455.739	6.929	50	30		JKEARM
N#Cc1c(Cl)nc(N=NCc2cc(Br)cc(Br)c2[O-])c(Cl)c1Cl	ZINC000013939848	555649611	/nfs/dbraw/zinc/64/96/11/555649611.db2.gz	GZKJDRSHLWHXFB-LRNAUUFOSA-N	-1	0	499.377	5.590	50	30		JKEARM
O=C1C(=N[N-]c2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2N1Cc1ccccc1Cl	ZINC000015082444	555873672	/nfs/dbraw/zinc/87/36/72/555873672.db2.gz	IJMHTNHQBBRNEH-SLMZUGIISA-N	-1	0	479.392	6.480	50	30		JKEARM
CCc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1	ZINC000015859818	556031395	/nfs/dbraw/zinc/03/13/95/556031395.db2.gz	VXPHAPXKUVORRX-CQSZACIVSA-N	-1	0	452.967	5.364	50	30		JKEARM
N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccccc2C(F)(F)F)nc1-c1ccc(Cl)cc1	ZINC000015859806	556031517	/nfs/dbraw/zinc/03/15/17/556031517.db2.gz	LLKMVTYYPNYCKB-UHFFFAOYSA-N	-1	0	464.856	5.124	50	30		JKEARM
COc1ccc(C)cc1NC(=O)[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)c1ccccc1	ZINC000024754785	556149969	/nfs/dbraw/zinc/14/99/69/556149969.db2.gz	SAOXNIHGPWXBBQ-DEOSSOPVSA-N	-1	0	482.565	5.098	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000016993821	556197965	/nfs/dbraw/zinc/19/79/65/556197965.db2.gz	PINYVWJGRBTTFK-NRFANRHFSA-N	-1	0	482.414	5.705	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000017137927	556224171	/nfs/dbraw/zinc/22/41/71/556224171.db2.gz	INYCUNUXTXTFGU-LJQANCHMSA-N	-1	0	499.386	5.476	50	30		JKEARM
CC(C)CN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2[O-])S/C1=N\c1ccc(N(C)C)cc1	ZINC000017155042	556227970	/nfs/dbraw/zinc/22/79/70/556227970.db2.gz	UEUVGOVWCSBCTJ-XZMUBEAGSA-N	-1	0	464.418	6.025	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N	ZINC000017721826	556264582	/nfs/dbraw/zinc/26/45/82/556264582.db2.gz	ZGUIYSFCQMPNJZ-RTWAWAEBSA-N	-1	0	490.386	5.358	50	30		JKEARM
O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(Cl)cc2Cl)C1=C([O-])c1ccc(Cl)cc1	ZINC000027023704	556271630	/nfs/dbraw/zinc/27/16/30/556271630.db2.gz	VRAWRPQQRSANTI-LJQANCHMSA-N	-1	0	459.716	5.825	50	30		JKEARM
O=C([O-])c1ccc(CN2C(=O)/C(=C/c3c(F)cccc3Cl)S/C2=N/c2ccccc2)cc1	ZINC000018023653	556277540	/nfs/dbraw/zinc/27/75/40/556277540.db2.gz	DGNBMGQDROLKAP-DHEUOCGHSA-N	-1	0	466.921	5.982	50	30		JKEARM
O=C(Nc1cccc2ccccc21)c1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1	ZINC000027497212	556280746	/nfs/dbraw/zinc/28/07/46/556280746.db2.gz	ABTQQWUUFIQMNU-VULFUBBASA-N	-1	0	490.313	6.219	50	30		JKEARM
Cc1cc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])ccc1NC(=O)c1ccccc1	ZINC000027500940	556281637	/nfs/dbraw/zinc/28/16/37/556281637.db2.gz	NJQFSWHGHXCEPO-OCSSWDANSA-N	-1	0	499.954	6.856	50	30		JKEARM
Cc1cc(I)cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c1O	ZINC000027501140	556281837	/nfs/dbraw/zinc/28/18/37/556281837.db2.gz	LUSXCNRCIWWYKS-FOKLQQMPSA-N	-1	0	470.266	5.570	50	30		JKEARM
CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000027551473	556296487	/nfs/dbraw/zinc/29/64/87/556296487.db2.gz	ZTURBYIPSSLUDZ-CFIYRGOSSA-N	-1	0	461.558	5.433	50	30		JKEARM
O=C([O-])c1ccc(-c2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)cc1	ZINC000018173240	556298017	/nfs/dbraw/zinc/29/80/17/556298017.db2.gz	HOJYSIJWBBOPHF-OCSSWDANSA-N	-1	0	484.577	6.266	50	30		JKEARM
O=C([O-])c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(CCc4ccccc4)C3=O)o2)cc1	ZINC000018173755	556298399	/nfs/dbraw/zinc/29/83/99/556298399.db2.gz	KIANIRDIRJUGGQ-NPLUKTODSA-N	-1	0	494.572	6.492	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1ccc(O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	ZINC000018198795	556306044	/nfs/dbraw/zinc/30/60/44/556306044.db2.gz	LGCYXRNZZPOHFF-NSYGIPOTSA-N	-1	0	497.576	5.604	50	30		JKEARM
O=C([N-]c1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)s1)c1sc2ccccc2c1Cl	ZINC000027794751	556307847	/nfs/dbraw/zinc/30/78/47/556307847.db2.gz	PRIBWWYXTNBXKG-UHFFFAOYSA-N	-1	0	484.411	5.670	50	30		JKEARM
CCOC(=O)C1CCC(C/N=C(\[O-])Nc2c(=O)oc3ccccc3c2NC2CCCCC2)CC1	ZINC000028048633	556313806	/nfs/dbraw/zinc/31/38/06/556313806.db2.gz	YNQYJJOARMSBOE-UHFFFAOYSA-N	-1	0	469.582	5.233	50	30		JKEARM
Cc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c([C@@H](c4ccccc4)C(C#N)C#N)c3=O)n2)cc1	ZINC000018323676	556319597	/nfs/dbraw/zinc/31/95/97/556319597.db2.gz	GKMXOSPGVVYWJR-UIOOFZCWSA-N	-1	0	487.588	5.933	50	30		JKEARM
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000019794798	556373890	/nfs/dbraw/zinc/37/38/90/556373890.db2.gz	DMMXWKBYJTVHEB-QUGAMOGWSA-N	-1	0	471.513	5.679	50	30		JKEARM
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000019794797	556373964	/nfs/dbraw/zinc/37/39/64/556373964.db2.gz	DMMXWKBYJTVHEB-MRDQGFSESA-N	-1	0	471.513	5.679	50	30		JKEARM
O=C([O-])CCn1cc(/C=C\C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1	ZINC000008683939	562951945	/nfs/dbraw/zinc/95/19/45/562951945.db2.gz	PYTRNXVWUCEWPD-TWGQIWQCSA-N	-1	0	459.727	5.337	50	30		JKEARM
O=c1c(C=NN=c2[nH]c3ccccc3s2)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1	ZINC000008711976	569596138	/nfs/dbraw/zinc/59/61/38/569596138.db2.gz	VTAQTRITXYKDTH-AFUMVMLFSA-N	-1	0	468.567	5.498	50	30		JKEARM
Cc1ccc(NS(=O)(=O)c2cccc(C(=O)/C=C3\N(C)c4ccccc4C3(C)C)c2)c(C)c1	ZINC000032693730	569602566	/nfs/dbraw/zinc/60/25/66/569602566.db2.gz	NWPHCAIYFMMSDP-ONUIUJJFSA-N	-1	0	460.599	5.598	50	30		JKEARM
C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1OC	ZINC000064795662	569630069	/nfs/dbraw/zinc/63/00/69/569630069.db2.gz	XWTVUKMKJXHFER-INIZCTEOSA-N	-1	0	469.946	5.814	50	30		JKEARM
C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1OCC	ZINC000064796070	569630150	/nfs/dbraw/zinc/63/01/50/569630150.db2.gz	XEISNXUPTMZRDF-GOSISDBHSA-N	-1	0	461.539	5.307	50	30		JKEARM
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1OCC	ZINC000064796066	569630155	/nfs/dbraw/zinc/63/01/55/569630155.db2.gz	XEISNXUPTMZRDF-SFHVURJKSA-N	-1	0	461.539	5.307	50	30		JKEARM
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1OCC	ZINC000064796423	569630185	/nfs/dbraw/zinc/63/01/85/569630185.db2.gz	AXXMOQBLWONGEL-KRWDZBQOSA-N	-1	0	465.502	5.137	50	30		JKEARM
C=CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)ccc1OC	ZINC000064797189	569630349	/nfs/dbraw/zinc/63/03/49/569630349.db2.gz	NOHOXOKDLIUEKU-KRWDZBQOSA-N	-1	0	465.527	5.169	50	30		JKEARM
C=CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)ccc1OC	ZINC000064797773	569630457	/nfs/dbraw/zinc/63/04/57/569630457.db2.gz	OWZNMIQVKMSVNO-INIZCTEOSA-N	-1	0	453.491	5.300	50	30		JKEARM
CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn3[C@@H]2c2ccc(C(=O)[O-])cc2)C1	ZINC000064873986	569641324	/nfs/dbraw/zinc/64/13/24/569641324.db2.gz	NOAMQOJERUBRSF-JOCHJYFZSA-N	-1	0	490.947	5.145	50	30		JKEARM
COc1ccc(-c2cc(/C(=N/[O-])c3c(C)cc(C)c([N+](=O)[O-])c3C)c(=O)n(Cc3ccccc3)n2)cc1	ZINC000066088680	569676790	/nfs/dbraw/zinc/67/67/90/569676790.db2.gz	PDVRCSRLKHEAJQ-BXVZCJGGSA-N	-1	0	498.539	5.027	50	30		JKEARM
O=[N+]([O-])c1ccc([O-])c(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c1	ZINC000035183027	569677761	/nfs/dbraw/zinc/67/77/61/569677761.db2.gz	DTAGUMUDROXBPC-AFUMVMLFSA-N	-1	0	490.317	5.633	50	30		JKEARM
C=C(C)COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc1OC	ZINC000085880097	569716457	/nfs/dbraw/zinc/71/64/57/569716457.db2.gz	JBCXJQLJSDNPCR-UHFFFAOYSA-N	-1	0	475.501	5.247	50	30	biogenic	JKEARM
Cc1cc([O-])c(CN2CCN(C(=O)OC(C)(C)C)CC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000094993326	569721432	/nfs/dbraw/zinc/72/14/32/569721432.db2.gz	PHAQBQPRQBIASP-HAHDFKILSA-N	-1	0	490.556	5.116	50	30		JKEARM
O=C1c2ccc([O-])c(CN3CCN(c4ccccn4)CC3)c2O/C1=C\c1ccc(-c2ccccc2)cc1	ZINC000094993398	569721510	/nfs/dbraw/zinc/72/15/10/569721510.db2.gz	MURZMZAICZSBPI-RRAHZORUSA-N	-1	0	489.575	5.393	50	30		JKEARM
CCCCCCCCCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000095698409	569728612	/nfs/dbraw/zinc/72/86/12/569728612.db2.gz	IVGHFZFNWWDVLX-HHHXNRCGSA-N	-1	0	465.634	7.289	50	30		JKEARM
CCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\[O-]	ZINC000095742855	569728712	/nfs/dbraw/zinc/72/87/12/569728712.db2.gz	RUFZAFGGNYJRSG-SHHOIMCASA-N	-1	0	483.521	6.398	50	30		JKEARM
O=S(=O)([N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)cc1F	ZINC000096171140	569737005	/nfs/dbraw/zinc/73/70/05/569737005.db2.gz	CZAYSDOINGCOBB-UHFFFAOYSA-N	-1	0	466.172	5.427	50	30		JKEARM
CCCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2[O-])S/C1=N/c1ccc(OCC)cc1	ZINC000097464854	569745121	/nfs/dbraw/zinc/74/51/21/569745121.db2.gz	UFMMKIVYRQIHPL-USFSGSQCSA-N	-1	0	451.375	6.112	50	30		JKEARM
COc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)N2CC(C)C)cc1	ZINC000097466929	569745194	/nfs/dbraw/zinc/74/51/94/569745194.db2.gz	ZNZVMKSWIUWULK-GQCLMTPZSA-N	-1	0	474.966	5.072	50	30		JKEARM
CCCCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	ZINC000097944995	569746688	/nfs/dbraw/zinc/74/66/88/569746688.db2.gz	SMQMLYSRQFXETB-UHFFFAOYSA-N	-1	0	469.791	6.616	50	30		JKEARM
Cc1c(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc2n1CC(=O)[O-]	ZINC000098086361	569750355	/nfs/dbraw/zinc/75/03/55/569750355.db2.gz	GGADIOZIDWFRGE-BVRLNOCPSA-N	-1	0	495.604	5.707	50	30		JKEARM
O=c1c(N=Nc2ccc(Oc3ccccc3)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000100005977	569751078	/nfs/dbraw/zinc/75/10/78/569751078.db2.gz	XBAVGYGYZRJKEK-PBBVDAKRSA-N	-1	0	477.480	5.606	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cccc2Cl)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000100005446	569751101	/nfs/dbraw/zinc/75/11/01/569751101.db2.gz	KDAHOMAZEPQXTP-QUPMIFSKSA-N	-1	0	492.391	6.336	50	30		JKEARM
CC1(C)CC(=O)C(C(c2cc(Cl)c([O-])c(Cl)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1	ZINC000100027500	569751450	/nfs/dbraw/zinc/75/14/50/569751450.db2.gz	KQIZLVBNCWMTJP-GOSISDBHSA-N	-1	0	453.362	5.558	50	30		JKEARM
CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=N)S1	ZINC000100122890	569753250	/nfs/dbraw/zinc/75/32/50/569753250.db2.gz	ZXRKNYXKRWZFCE-OCTOJFLBSA-N	-1	0	464.547	5.624	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(Cl)c1	ZINC000100149637	569754046	/nfs/dbraw/zinc/75/40/46/569754046.db2.gz	UHBYATATLYCLSR-JJIBRWJFSA-N	-1	0	474.771	5.417	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1Cl	ZINC000100149534	569754058	/nfs/dbraw/zinc/75/40/58/569754058.db2.gz	LYQNRXSQPWBLES-JJIBRWJFSA-N	-1	0	475.317	5.216	50	30		JKEARM
COc1ccc(CCNC(=O)c2ccccc2/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1OC	ZINC000100242806	569756197	/nfs/dbraw/zinc/75/61/97/569756197.db2.gz	DNPRWWLTQVSJRB-CCVNUDIWSA-N	-1	0	473.356	5.439	50	30		JKEARM
CCOc1ccc(/N=C2/S/C(=C\c3cc(Cl)cc(Br)c3[O-])C(=O)N2CC)cc1	ZINC000100259549	569756446	/nfs/dbraw/zinc/75/64/46/569756446.db2.gz	APJZGHAPGVILCK-PQUPTFKKSA-N	-1	0	481.799	5.831	50	30		JKEARM
CN1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100260903	569756518	/nfs/dbraw/zinc/75/65/18/569756518.db2.gz	FSSKHZOIRGLTLR-AURYFDHZSA-N	-1	0	492.560	5.493	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N/c1ccc(Cl)c(C(=O)[O-])c1	ZINC000100260920	569756530	/nfs/dbraw/zinc/75/65/30/569756530.db2.gz	OUJZLKFGRYUKSU-YVQDBNNVSA-N	-1	0	483.889	5.440	50	30		JKEARM
O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)c1	ZINC000100282367	569756700	/nfs/dbraw/zinc/75/67/00/569756700.db2.gz	YKSCNPIOHZYTTH-OPEKNORGSA-N	-1	0	481.224	6.625	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100309689	569757188	/nfs/dbraw/zinc/75/71/88/569757188.db2.gz	GSDSUGQVWJDDHF-RJRBAZHUSA-N	-1	0	462.502	5.337	50	30		JKEARM
CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OC)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100321110	569757376	/nfs/dbraw/zinc/75/73/76/569757376.db2.gz	GVFNUJSAPHXZLF-UJJGPDFLSA-N	-1	0	451.331	5.324	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000100332374	569757531	/nfs/dbraw/zinc/75/75/31/569757531.db2.gz	VMPOJWXUMCCMAZ-XLNRJJMWSA-N	-1	0	499.405	5.855	50	30		JKEARM
CC(C)(C)c1ccc(O)c(/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)c1	ZINC000100507101	569763148	/nfs/dbraw/zinc/76/31/48/569763148.db2.gz	PZPWLSSLKPAESY-CVKSISIWSA-N	-1	0	452.348	6.422	50	30		JKEARM
Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c(C)c1	ZINC000100512828	569763333	/nfs/dbraw/zinc/76/33/33/569763333.db2.gz	BFVIEHJCNXNPEW-RMLRFSFXSA-N	-1	0	451.555	5.646	50	30		JKEARM
O=c1c(N=Nc2ccc(Cl)cc2Cl)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000100512201	569763357	/nfs/dbraw/zinc/76/33/57/569763357.db2.gz	LYBHMEJYHFYHGW-QUPMIFSKSA-N	-1	0	492.391	6.336	50	30		JKEARM
Cc1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1	ZINC000100529600	569763886	/nfs/dbraw/zinc/76/38/86/569763886.db2.gz	IZJABCMRIBEIHY-WEMUOSSPSA-N	-1	0	482.525	5.246	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4)c3=O)n2)cc1	ZINC000100543961	569764137	/nfs/dbraw/zinc/76/41/37/569764137.db2.gz	FPYIQNNXGKJLSB-WEMUOSSPSA-N	-1	0	453.527	5.038	50	30		JKEARM
CCCCCCCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c([O-])c2ccccc21	ZINC000100658329	569766276	/nfs/dbraw/zinc/76/62/76/569766276.db2.gz	AANWYXAXVFSROY-UHFFFAOYSA-N	-1	0	475.416	7.017	50	30		JKEARM
CCCCCCCCCCCCCCCC(=O)[N-]S(=O)(=O)c1ccc(/N=N/N(C)C)cc1	ZINC000100688339	569766990	/nfs/dbraw/zinc/76/69/90/569766990.db2.gz	LAWDSBLCEYYNGU-IMVLJIQESA-N	-1	0	466.692	6.533	50	30		JKEARM
CCCCCCCCCCCCCCCCCCNc1cc(C)nc(-c2ccccc2[O-])n1	ZINC000100709196	569767337	/nfs/dbraw/zinc/76/73/37/569767337.db2.gz	WTIOBRQWNYROQN-UHFFFAOYSA-N	-1	0	453.715	8.831	50	30		JKEARM
O=C([O-])C(Cc1ccccc1[N+](=O)[O-])=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1	ZINC000100766401	569769311	/nfs/dbraw/zinc/76/93/11/569769311.db2.gz	KFRKRECSIYXARE-HMAPJEAMSA-N	-1	0	451.291	5.120	50	30	in-vitro	JKEARM
CCCCCCCCCCCCOc1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000100813389	569770611	/nfs/dbraw/zinc/77/06/11/569770611.db2.gz	XWLXHFNKHUGXSA-UHFFFAOYSA-N	-1	0	462.612	6.695	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCSC)C(=O)[O-])C2=O)cc1	ZINC000100830143	569771845	/nfs/dbraw/zinc/77/18/45/569771845.db2.gz	XIIZGDFYPLQGGI-ZWVASEPXSA-N	-1	0	481.705	5.833	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1	ZINC000100837423	569771884	/nfs/dbraw/zinc/77/18/84/569771884.db2.gz	MVTVCNPIGGBAHB-NMFWXREBSA-N	-1	0	483.655	6.453	50	30		JKEARM
CCOC(=O)c1ccc(N=Nc2c(CSc3ccc(Cl)cc3)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000100836592	569771927	/nfs/dbraw/zinc/77/19/27/569771927.db2.gz	LJDQEVZLJOBEHR-NFFVHWSESA-N	-1	0	492.988	5.480	50	30		JKEARM
C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)c2cc(Cl)ccc21	ZINC000036357939	569772093	/nfs/dbraw/zinc/77/20/93/569772093.db2.gz	ILLPNWZATCKLIW-DEOSSOPVSA-N	-1	0	464.930	5.577	50	30		JKEARM
CCCCCCCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)[O-])cc1)Nc1ccccc1-2	ZINC000101007256	569779018	/nfs/dbraw/zinc/77/90/18/569779018.db2.gz	GRUFQDVRCBFJQF-OAQYLSRUSA-N	-1	0	450.564	5.802	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1ccc(Cl)c(C(=O)[O-])c1	ZINC000101006578	569779036	/nfs/dbraw/zinc/77/90/36/569779036.db2.gz	FJJBXYXORIQWLQ-WSMIJMPASA-N	-1	0	483.889	5.440	50	30		JKEARM
O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2c(O)ccc3cc(Br)ccc32)cc1	ZINC000101021346	569779689	/nfs/dbraw/zinc/77/96/89/569779689.db2.gz	BHBCOBMLXCIRDU-FSJBWODESA-N	-1	0	488.388	5.316	50	30		JKEARM
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000101072464	569781415	/nfs/dbraw/zinc/78/14/15/569781415.db2.gz	ZCSQZGJXOIYOEP-NHFXJNLRSA-N	-1	0	483.749	5.119	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Br)cc3)sc2c1	ZINC000101072833	569781416	/nfs/dbraw/zinc/78/14/16/569781416.db2.gz	OVPDWXHSSJXWNM-LFVOPCPISA-N	-1	0	495.354	5.587	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccco1	ZINC000101072874	569781425	/nfs/dbraw/zinc/78/14/25/569781425.db2.gz	LWCLAPKHAHUBBX-SELCWUDQSA-N	-1	0	499.317	5.417	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(Br)c2)sc1C	ZINC000101100214	569782737	/nfs/dbraw/zinc/78/27/37/569782737.db2.gz	XYNAHMWAOQXKFU-GHNGSUTGSA-N	-1	0	487.350	5.288	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(Br)c3)sc2c1	ZINC000101101522	569782815	/nfs/dbraw/zinc/78/28/15/569782815.db2.gz	ZYTDEGZCMDJJGN-WOOAAIBNSA-N	-1	0	495.354	5.587	50	30		JKEARM
O=c1c(N=Nc2ccc(N=Nc3ccccc3)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000101428587	569797481	/nfs/dbraw/zinc/79/74/81/569797481.db2.gz	FLGUPODLYQSGRP-BCBHTFSPSA-N	-1	0	489.495	6.229	50	30		JKEARM
CCOC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2[O-])sc(C)c1-c1ccc2cc(OC)ccc2c1	ZINC000038170877	569799743	/nfs/dbraw/zinc/79/97/43/569799743.db2.gz	PZUYCZJDHZXKRA-MZJWZYIUSA-N	-1	0	490.537	6.426	50	30		JKEARM
CCCCCCCCCCCCCCCC[C@@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1)C(=O)[O-]	ZINC000102054163	569809227	/nfs/dbraw/zinc/80/92/27/569809227.db2.gz	OHZRUCGXRYGOQN-DEOSSOPVSA-N	-1	0	499.696	6.815	50	30		JKEARM
CCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(=O)[nH][nH]c2c1	ZINC000102099222	569809702	/nfs/dbraw/zinc/80/97/02/569809702.db2.gz	BBKDUXAZPJFYJW-JLVIMGNISA-N	-1	0	471.642	6.533	50	30		JKEARM
CCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]1	ZINC000102099202	569809711	/nfs/dbraw/zinc/80/97/11/569809711.db2.gz	BXWAGNNCASBCKI-UHFFFAOYSA-N	-1	0	488.629	7.857	50	30		JKEARM
COc1ccc(-c2nc(NCc3cn(-c4ccccc4)nc3-c3ccccc3)[n-]c(=O)c2C#N)cc1	ZINC000040129999	569817081	/nfs/dbraw/zinc/81/70/81/569817081.db2.gz	DYGYZISYSLIGCH-UHFFFAOYSA-N	-1	0	474.524	5.194	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000102859572	569824803	/nfs/dbraw/zinc/82/48/03/569824803.db2.gz	DKPTWGHGJIJCJA-NHFXJNLRSA-N	-1	0	464.905	5.715	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(F)cc1	ZINC000102865498	569825686	/nfs/dbraw/zinc/82/56/86/569825686.db2.gz	CAYCWMYNCVUTGU-NHFXJNLRSA-N	-1	0	482.895	5.854	50	30		JKEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000102872950	569826035	/nfs/dbraw/zinc/82/60/35/569826035.db2.gz	IKCWOGGIQCWCCL-NHFXJNLRSA-N	-1	0	462.329	5.060	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000102927623	569827003	/nfs/dbraw/zinc/82/70/03/569827003.db2.gz	ZWXZMSPNUSCUQX-MOBKVPTQSA-N	-1	0	458.495	5.463	50	30		JKEARM
COc1ccccc1[C@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000102928265	569827168	/nfs/dbraw/zinc/82/71/68/569827168.db2.gz	NCAUUKMCGYIGRE-MRJHHRETSA-N	-1	0	494.931	5.724	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102928917	569827326	/nfs/dbraw/zinc/82/73/26/569827326.db2.gz	XOBWDRUXCCBFEW-JBCNATCCSA-N	-1	0	478.932	6.024	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)c(Cl)c3)nc2c(C)c1	ZINC000102930358	569827948	/nfs/dbraw/zinc/82/79/48/569827948.db2.gz	OJJQCWPMBWSFRU-ASBZNUFUSA-N	-1	0	499.375	6.439	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102930651	569828088	/nfs/dbraw/zinc/82/80/88/569828088.db2.gz	PTEYJNTZDBELLY-HOGKFDNTSA-N	-1	0	492.503	5.600	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102932140	569828855	/nfs/dbraw/zinc/82/88/55/569828855.db2.gz	ZMBBTEGIWOTXEM-MRJHHRETSA-N	-1	0	478.501	5.362	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(F)cc1	ZINC000102933258	569829095	/nfs/dbraw/zinc/82/90/95/569829095.db2.gz	LPCIEZPOZKOLHI-NHFXJNLRSA-N	-1	0	493.447	5.109	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000104078898	569840446	/nfs/dbraw/zinc/84/04/46/569840446.db2.gz	ZOXREWXJZLKASB-YDJIHCHBSA-N	-1	0	452.825	5.014	50	30		JKEARM
CC(=Nc1cc(Cl)ccc1Cl)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1	ZINC000104124961	569841537	/nfs/dbraw/zinc/84/15/37/569841537.db2.gz	HGVDNZJRJRWVCI-VULFUBBASA-N	-1	0	467.312	6.601	50	30		JKEARM
CCc1ccc(N=C(C)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccc(OC)cc2)cc1	ZINC000104142348	569842001	/nfs/dbraw/zinc/84/20/01/569842001.db2.gz	OIWKSGMXLWGOAY-WPWMEQJKSA-N	-1	0	456.502	5.865	50	30		JKEARM
O=C([O-])C(F)(F)[C@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)Cl	ZINC000105125579	569852740	/nfs/dbraw/zinc/85/27/40/569852740.db2.gz	YSPJDMQUTGFRFK-MROZADKFSA-N	-1	0	479.884	5.522	50	30		JKEARM
COc1ccc(-c2cnc(-n3[n-]c(C)c([C@@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)s2)cc1	ZINC000109025730	569860287	/nfs/dbraw/zinc/86/02/87/569860287.db2.gz	AETHWOSKYMMDJM-QFIPXVFZSA-N	-1	0	475.961	5.467	50	30		JKEARM
CC1(C)CC(=O)C(=C(c2cc([N+](=O)[O-])c(Cl)cc2Cl)C2=C([O-])CC(C)(C)CC2=O)C(=O)C1	ZINC000220961820	569883647	/nfs/dbraw/zinc/88/36/47/569883647.db2.gz	ZJXHKFYUBXZZOG-UHFFFAOYSA-N	-1	0	480.344	5.815	50	30		JKEARM
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)[O-])c2C#N)cc1	ZINC000239173802	570049165	/nfs/dbraw/zinc/04/91/65/570049165.db2.gz	ORXXIQOYLFEABT-SZFUDVHCSA-N	-1	0	450.604	6.494	50	30		JKEARM
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O	ZINC000239347271	570051191	/nfs/dbraw/zinc/05/11/91/570051191.db2.gz	MPDGHEJMBKOTSU-KMJQRZEISA-N	-1	0	470.694	6.413	50	30		JKEARM
CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O	ZINC000239347272	570051227	/nfs/dbraw/zinc/05/12/27/570051227.db2.gz	MPDGHEJMBKOTSU-VXGWYDARSA-N	-1	0	470.694	6.413	50	30		JKEARM
O=c1c(N=Nc2ccccc2Cl)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000252460079	570081235	/nfs/dbraw/zinc/08/12/35/570081235.db2.gz	BMEMIPWZWRRLCF-UHFFFAOYSA-N	-1	0	457.946	5.683	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(C)c1C	ZINC000252460997	570081255	/nfs/dbraw/zinc/08/12/55/570081255.db2.gz	JTGAGFOLSHPJJZ-UHFFFAOYSA-N	-1	0	468.380	5.380	50	30		JKEARM
Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c(C)c1	ZINC000252462317	570081262	/nfs/dbraw/zinc/08/12/62/570081262.db2.gz	RLNFTZUDJDFPDB-UHFFFAOYSA-N	-1	0	496.552	5.554	50	30		JKEARM
CCOc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccc(OC)cc3)cs2)[n-]c1-c1ccccc1	ZINC000252460891	570081300	/nfs/dbraw/zinc/08/13/00/570081300.db2.gz	IXADVEKCLHSXAH-UHFFFAOYSA-N	-1	0	497.580	5.436	50	30		JKEARM
CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(Br)cc(Cl)c3[O-])C(=O)N2C)cc1	ZINC000252589663	570083926	/nfs/dbraw/zinc/08/39/26/570083926.db2.gz	AMCJLFVXKHWLTK-KZATZCNQSA-N	-1	0	495.782	5.219	50	30		JKEARM
Oc1c(CN=Nc2nc3ccc(Br)cc3c(-c3ccccc3)n2)ccc2ccccc21	ZINC000252591627	570083963	/nfs/dbraw/zinc/08/39/63/570083963.db2.gz	BBNZUVWQMUGLKD-UHFFFAOYSA-N	-1	0	469.342	6.364	50	30		JKEARM
COc1c(Cl)cc(Br)cc1/C=C1/SC(=Nc2ccc(C(=O)[O-])cc2)N(C)C1=O	ZINC000252591847	570084054	/nfs/dbraw/zinc/08/40/54/570084054.db2.gz	BCEOBBHLQMEYBU-GBNZKNPWSA-N	-1	0	481.755	5.043	50	30		JKEARM
COCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)SC1=Nc1ccccc1	ZINC000252593474	570084302	/nfs/dbraw/zinc/08/43/02/570084302.db2.gz	BKEMRAJZDHCJFJ-MALGGUPZSA-N	-1	0	482.945	5.549	50	30		JKEARM
CCOc1ccc(-c2nc3cc(N=Cc4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3o2)cc1	ZINC000252600417	570084913	/nfs/dbraw/zinc/08/49/13/570084913.db2.gz	DQYRWHYUTUVVEF-UHFFFAOYSA-N	-1	0	465.893	6.528	50	30		JKEARM
COc1ccc(N=C2S/C(=C/c3cc(Br)cc(Br)c3[O-])C(=O)N2C)cc1	ZINC000252601913	570085156	/nfs/dbraw/zinc/08/51/56/570085156.db2.gz	FDXUVBLSSUBRMM-SVQIGFJBSA-N	-1	0	498.196	5.160	50	30		JKEARM
CN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=Nc1ccc(Cl)c(C(=O)[O-])c1	ZINC000252602694	570085273	/nfs/dbraw/zinc/08/52/73/570085273.db2.gz	FJJBXYXORIQWLQ-CIOOEQDQSA-N	-1	0	483.889	5.440	50	30		JKEARM
CCCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(Cl)c2)SC1=Nc1ccc(OCC)cc1	ZINC000252603682	570085319	/nfs/dbraw/zinc/08/53/19/570085319.db2.gz	FSXYPVNUOJXXSE-WEHZRUJJSA-N	-1	0	451.375	6.112	50	30		JKEARM
COCCN1C(=O)/C(=C\c2ccccc2OCc2cccc(C(=O)[O-])c2)SC1=Nc1ccccc1	ZINC000252604667	570085450	/nfs/dbraw/zinc/08/54/50/570085450.db2.gz	GCNXZTWWVFBPEA-JKTGJUOXSA-N	-1	0	488.565	5.214	50	30		JKEARM
O=c1oc2ccccc2cc1-c1ccc(N=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])cc1	ZINC000252607788	570085735	/nfs/dbraw/zinc/08/57/35/570085735.db2.gz	HEECDUFHCSBKQC-UHFFFAOYSA-N	-1	0	465.259	5.587	50	30		JKEARM
Cc1ccc(-c2nc3cc(N=Cc4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3o2)cc1	ZINC000252610014	570086052	/nfs/dbraw/zinc/08/60/52/570086052.db2.gz	HXSSBLWYSKXZPP-UHFFFAOYSA-N	-1	0	452.264	5.930	50	30		JKEARM
CC(C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000252616602	570086699	/nfs/dbraw/zinc/08/66/99/570086699.db2.gz	KBNQBCQYQHNTPV-IBGZPJMESA-N	-1	0	488.456	5.325	50	30		JKEARM
Cc1ccc(N=C2S/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000252622411	570087580	/nfs/dbraw/zinc/08/75/80/570087580.db2.gz	NUTPODYREPXFIB-CQOMQMHKSA-N	-1	0	456.567	6.427	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000252624177	570087937	/nfs/dbraw/zinc/08/79/37/570087937.db2.gz	PIKNNURZCBAWQQ-PNVGRYOSSA-N	-1	0	483.343	5.641	50	30		JKEARM
CCc1ccc2nc3[n-]c(NN=Cc4ccc(-c5cccc(C(F)(F)F)c5)o4)nnc-3c2c1	ZINC000252625213	570088179	/nfs/dbraw/zinc/08/81/79/570088179.db2.gz	QFJQWLCQATZDLZ-UHFFFAOYSA-N	-1	0	450.424	5.793	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1C=Nc1c(-c2ccco2)nc2ccccn21	ZINC000252625505	570088274	/nfs/dbraw/zinc/08/82/74/570088274.db2.gz	QLMIBXZXSGXWNT-UHFFFAOYSA-N	-1	0	461.113	5.576	50	30		JKEARM
COc1ccc(N=C2S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)N2C)cc1	ZINC000252627413	570088688	/nfs/dbraw/zinc/08/86/88/570088688.db2.gz	RTOUJLKOAOBQCU-HHZJYHKJSA-N	-1	0	468.918	5.541	50	30		JKEARM
O=C([O-])c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C(=Nc3ccc(Cl)cc3)S2)cc1	ZINC000252629005	570089058	/nfs/dbraw/zinc/08/90/58/570089058.db2.gz	TWQUPFJDEWSWDO-OAQYLSRUSA-N	-1	0	493.972	5.199	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1C=Nc1ccc2oc(-c3ccccc3)nc2c1	ZINC000252631096	570089381	/nfs/dbraw/zinc/08/93/81/570089381.db2.gz	VHYHPXFFVLBDEQ-UHFFFAOYSA-N	-1	0	472.136	6.476	50	30		JKEARM
Cc1ccc(-c2nc3cc(N=Cc4cc(Cl)cc(I)c4[O-])ccc3o2)cc1	ZINC000252635698	570089856	/nfs/dbraw/zinc/08/98/56/570089856.db2.gz	WZMTWFIJAXJKSP-UHFFFAOYSA-N	-1	0	488.712	6.517	50	30		JKEARM
CCCn1c2ccccc2nc1N=Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000252636377	570090016	/nfs/dbraw/zinc/09/00/16/570090016.db2.gz	XIPNFIUTVGYBPW-UHFFFAOYSA-N	-1	0	477.546	5.214	50	30		JKEARM
COCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)SC1=Nc1ccccc1	ZINC000252637815	570090118	/nfs/dbraw/zinc/09/01/18/570090118.db2.gz	XWTCUJLIEBUITR-XKEFNESHSA-N	-1	0	462.527	5.204	50	30		JKEARM
COc1ccc(CN2C(=O)/C(=C\c3cc([N+](=O)[O-])cc(OC)c3[O-])SC2=Nc2ccccc2)cc1	ZINC000252640629	570090475	/nfs/dbraw/zinc/09/04/75/570090475.db2.gz	YVXLGFUXYYGPPA-NFFZEFDCSA-N	-1	0	491.525	5.122	50	30		JKEARM
O=[N+]([O-])c1cc(Cl)cc(C=Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c1[O-]	ZINC000252640462	570090483	/nfs/dbraw/zinc/09/04/83/570090483.db2.gz	YUKQOPACXACUFL-UHFFFAOYSA-N	-1	0	462.676	6.819	50	30		JKEARM
C=CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1OC	ZINC000252642039	570090571	/nfs/dbraw/zinc/09/05/71/570090571.db2.gz	ZIVVDOSJJXSRIE-FVTLRJDPSA-N	-1	0	493.368	5.499	50	30		JKEARM
Cc1ccc(NC(=O)c2cc3ccc([O-])cc3oc2=Nc2sc3c(c2C#N)CCCC3)cc1	ZINC000252674602	570093163	/nfs/dbraw/zinc/09/31/63/570093163.db2.gz	SIXPEVLBSIHLSS-UHFFFAOYSA-N	-1	0	455.539	5.744	50	30		JKEARM
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c([O-])c32)cc1	ZINC000253406498	570097269	/nfs/dbraw/zinc/09/72/69/570097269.db2.gz	IZSXGEXRQHIGRW-VWLOTQADSA-N	-1	0	472.581	6.804	50	30	biogenic	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	ZINC000253500156	570101312	/nfs/dbraw/zinc/10/13/12/570101312.db2.gz	YEKUREUPHOHRBM-MXNGKEJESA-N	-1	0	469.710	7.559	50	30	biogenic	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	ZINC000253500155	570101376	/nfs/dbraw/zinc/10/13/76/570101376.db2.gz	YEKUREUPHOHRBM-CPLZJSPSSA-N	-1	0	469.710	7.559	50	30	biogenic	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12	ZINC000253501982	570102595	/nfs/dbraw/zinc/10/25/95/570102595.db2.gz	SLJTWDNVZKIDAU-SMDBNBLQSA-N	-1	0	454.695	7.298	50	30		JKEARM
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C(CCC(=O)[O-])C(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	ZINC000257349082	570152616	/nfs/dbraw/zinc/15/26/16/570152616.db2.gz	LJPUGRPGGYXVTB-DWRDYBKYSA-N	-1	0	456.711	7.832	50	30		JKEARM
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C(CCC(=O)[O-])C(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	ZINC000257349085	570152620	/nfs/dbraw/zinc/15/26/20/570152620.db2.gz	LJPUGRPGGYXVTB-UMUKFSEISA-N	-1	0	456.711	7.832	50	30		JKEARM
O=C([O-])C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2cc(F)ccc2F)CC1	ZINC000328579093	570178973	/nfs/dbraw/zinc/17/89/73/570178973.db2.gz	PGNINRBPTPERQL-UHFFFAOYSA-N	-1	0	492.522	5.127	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@H]12	ZINC000071877958	290669063	/nfs/dbraw/zinc/66/90/63/290669063.db2.gz	FIADIPXEFYWJQV-QRVLRBQZSA-N	-1	0	470.694	6.269	50	30	biogenic,in-vitro	JKEARM
CN(C)c1ccc(/C=C/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000017299803	125499621	/nfs/dbraw/zinc/49/96/21/125499621.db2.gz	CDSVYHLVHOHWFP-PYMQRWKWSA-N	-1	0	483.593	5.811	50	30		JKEARM
COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1	ZINC000001027519	194005081	/nfs/dbraw/zinc/00/50/81/194005081.db2.gz	RUCHFXTUUJEYNB-UHFFFAOYSA-N	-1	0	482.461	5.018	50	30		JKEARM
Cc1c(C#N)c(Sc2ccccc2[N-]S(=O)(=O)c2ccc(Cl)cc2)nc2ccccc12	ZINC000001324185	194085521	/nfs/dbraw/zinc/08/55/21/194085521.db2.gz	HFJDMNYSJRYXNZ-UHFFFAOYSA-N	-1	0	465.987	6.020	50	30		JKEARM
CC(C)(C)c1ccc(CSc2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])cc3s2)cc1	ZINC000003094837	194225009	/nfs/dbraw/zinc/22/50/09/194225009.db2.gz	GBKLDZCFTXKQES-VULFUBBASA-N	-1	0	477.611	7.251	50	30		JKEARM
O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4cccc(Br)c4)oc3c2)c([O-])c([N+](=O)[O-])c1	ZINC000003102961	194225790	/nfs/dbraw/zinc/22/57/90/194225790.db2.gz	AJFSOMWQORJOHX-LSHDLFTRSA-N	-1	0	483.234	5.530	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000003180526	194235201	/nfs/dbraw/zinc/23/52/01/194235201.db2.gz	MBMOFMMEYPYJAF-FOKLQQMPSA-N	-1	0	481.571	7.114	50	30		JKEARM
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1[O-]	ZINC000003115348	194227457	/nfs/dbraw/zinc/22/74/57/194227457.db2.gz	PNILQGMUOHLCOU-PGGKNCGUSA-N	-1	0	462.676	6.819	50	30		JKEARM
Cc1cc2nc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])cc3)oc2cc1C	ZINC000003114339	194227503	/nfs/dbraw/zinc/22/75/03/194227503.db2.gz	AWQDKXWQNDSCRN-LUOAPIJWSA-N	-1	0	483.793	7.601	50	30		JKEARM
Cc1cccc2oc(-c3ccc(/N=C/c4cc(Br)cc(Br)c4[O-])cc3)nc21	ZINC000003114107	194227565	/nfs/dbraw/zinc/22/75/65/194227565.db2.gz	QFDMSNSPHNSYMW-BHGWPJFGSA-N	-1	0	486.163	6.784	50	30		JKEARM
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc2oc(-c3cccc4ccccc43)nc2c1	ZINC000003114259	194227573	/nfs/dbraw/zinc/22/75/73/194227573.db2.gz	QZLUCWNZXPRYTA-XODNFHPESA-N	-1	0	471.900	7.283	50	30		JKEARM
[O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cccc4ccccc43)nc2c1	ZINC000003115609	194227808	/nfs/dbraw/zinc/22/78/08/194227808.db2.gz	NEFIMZLXBVRRDR-UVHMKAGCSA-N	-1	0	477.745	7.520	50	30		JKEARM
[O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1	ZINC000003115529	194227870	/nfs/dbraw/zinc/22/78/70/194227870.db2.gz	TXSNWXDSMKLMHZ-YCPBAFNGSA-N	-1	0	496.575	7.674	50	30		JKEARM
COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1	ZINC000003264684	194256298	/nfs/dbraw/zinc/25/62/98/194256298.db2.gz	BFOGBTBHWQPQFV-UHFFFAOYSA-N	-1	0	495.626	5.259	50	30		JKEARM
CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C1=O	ZINC000004461333	194390336	/nfs/dbraw/zinc/39/03/36/194390336.db2.gz	AORIUDFWAPONGV-STZFKDTASA-N	-1	0	475.522	5.497	50	30		JKEARM
O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2cccc(F)c2)C2=C1CCCC2=O	ZINC000004489268	194391219	/nfs/dbraw/zinc/39/12/19/194391219.db2.gz	YEYCGDDVNWLGLX-UHFFFAOYSA-N	-1	0	489.543	5.293	50	30		JKEARM
CCOc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3o2)cc1	ZINC000008435508	194446392	/nfs/dbraw/zinc/44/63/92/194446392.db2.gz	GJSHYDAZIOMTMD-WYMPLXKRSA-N	-1	0	482.290	6.020	50	30		JKEARM
O=C1C(=O)N(c2ccc3c(c2)OCCO3)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1Cl	ZINC000012641974	195071616	/nfs/dbraw/zinc/07/16/16/195071616.db2.gz	YGVUYGRJHUXOIC-QFIPXVFZSA-N	-1	0	482.319	5.548	50	30		JKEARM
CCCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)Nc3ccc(C(=O)[O-])cc3)cc2)cc1	ZINC000012634526	195066218	/nfs/dbraw/zinc/06/62/18/195066218.db2.gz	VVOJWQCAYDAUFZ-UBKPWBPPSA-N	-1	0	479.554	5.261	50	30		JKEARM
O=C([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000095671251	129918685	/nfs/dbraw/zinc/91/86/85/129918685.db2.gz	JZRCRCFPVAXHHQ-UHFFFAOYSA-N	-1	0	492.125	5.861	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(OC(C)C)cc2)no1	ZINC000102374861	130124581	/nfs/dbraw/zinc/12/45/81/130124581.db2.gz	TYZBTPKHBMRQOO-AYWGPLOBSA-N	-1	0	458.470	5.143	50	30		JKEARM
Cc1cccc(-c2nc3ccc(/N=C/c4cc(Br)cc(Br)c4[O-])cc3o2)c1	ZINC000102413393	130128407	/nfs/dbraw/zinc/12/84/07/130128407.db2.gz	YZRUUWAJMDTKRS-BHGWPJFGSA-N	-1	0	486.163	6.784	50	30		JKEARM
COc1cc(/N=C/c2cc(Br)cc(Br)c2[O-])ccc1NC(=O)c1ccco1	ZINC000102413407	130128459	/nfs/dbraw/zinc/12/84/59/130128459.db2.gz	XEPAXTAVEIAYFO-LSHDLFTRSA-N	-1	0	494.139	5.522	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102482335	130135903	/nfs/dbraw/zinc/13/59/03/130135903.db2.gz	INDOYDFXYSMEEH-NHFXJNLRSA-N	-1	0	499.350	6.369	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1	ZINC000102485745	130139794	/nfs/dbraw/zinc/13/97/94/130139794.db2.gz	ZPUUJJOGQCKWHX-ASBZNUFUSA-N	-1	0	464.930	5.786	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(Cl)c3)nc2c(C)c1	ZINC000102485735	130139841	/nfs/dbraw/zinc/13/98/41/130139841.db2.gz	ZPUUJJOGQCKWHX-QOJBNDRUSA-N	-1	0	464.930	5.786	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1cccs1	ZINC000102496604	130150753	/nfs/dbraw/zinc/15/07/53/130150753.db2.gz	ZRDSIKOPQATZES-GHNGSUTGSA-N	-1	0	481.486	5.031	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000102500132	130153983	/nfs/dbraw/zinc/15/39/83/130153983.db2.gz	HLYLCIJEIRCRTO-YDJIHCHBSA-N	-1	0	468.387	5.240	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1Cl	ZINC000102505606	130160023	/nfs/dbraw/zinc/16/00/23/130160023.db2.gz	AQQOUXKCHSCMDH-LFVOPCPISA-N	-1	0	472.925	5.187	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)o1	ZINC000102506206	130160459	/nfs/dbraw/zinc/16/04/59/130160459.db2.gz	WQTSHXOGQZXWFX-WOOAAIBNSA-N	-1	0	468.893	5.617	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1	ZINC000102509306	130163416	/nfs/dbraw/zinc/16/34/16/130163416.db2.gz	GOWAMFQQNIDTJU-ASBZNUFUSA-N	-1	0	475.482	5.041	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)sc1C	ZINC000102516600	130170098	/nfs/dbraw/zinc/17/00/98/130170098.db2.gz	JXOTWYLBYVOWAX-SELCWUDQSA-N	-1	0	487.350	5.288	50	30		JKEARM
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC	ZINC000102523156	130175565	/nfs/dbraw/zinc/17/55/65/130175565.db2.gz	QUUZZYNVJZGGNN-HOGKFDNTSA-N	-1	0	486.549	5.248	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102523981	130176519	/nfs/dbraw/zinc/17/65/19/130176519.db2.gz	GLSDJESHTTYGAC-NHFXJNLRSA-N	-1	0	464.905	5.715	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102523974	130176573	/nfs/dbraw/zinc/17/65/73/130176573.db2.gz	GLSDJESHTTYGAC-YDJIHCHBSA-N	-1	0	464.905	5.715	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102525021	130177412	/nfs/dbraw/zinc/17/74/12/130177412.db2.gz	KTRHHGCCCJJKQN-MRJHHRETSA-N	-1	0	462.477	5.509	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102527834	130180356	/nfs/dbraw/zinc/18/03/56/130180356.db2.gz	YACHETDBGNSCMC-JBCNATCCSA-N	-1	0	462.477	5.509	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000102527972	130180425	/nfs/dbraw/zinc/18/04/25/130180425.db2.gz	YXRRSGMDEBFRSY-LFVOPCPISA-N	-1	0	473.381	6.001	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102528897	130181864	/nfs/dbraw/zinc/18/18/64/130181864.db2.gz	JMOZDIGFWPXCQS-WOOAAIBNSA-N	-1	0	466.515	5.132	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2F)cc1	ZINC000102534280	130188528	/nfs/dbraw/zinc/18/85/28/130188528.db2.gz	MCLZWODNCRMQSS-HOGKFDNTSA-N	-1	0	492.503	5.600	50	30		JKEARM
Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1	ZINC000102542867	130199036	/nfs/dbraw/zinc/19/90/36/130199036.db2.gz	YOVYNXDVINRMGR-BUANBSPESA-N	-1	0	472.541	5.987	50	30		JKEARM
Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1	ZINC000102542860	130199066	/nfs/dbraw/zinc/19/90/66/130199066.db2.gz	YOVYNXDVINRMGR-COUQNMRISA-N	-1	0	472.541	5.987	50	30		JKEARM
Cc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1	ZINC000102547057	130201468	/nfs/dbraw/zinc/20/14/68/130201468.db2.gz	YBYQUQGOLHBMKV-NHFXJNLRSA-N	-1	0	489.578	5.358	50	30		JKEARM
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC	ZINC000102566176	130211925	/nfs/dbraw/zinc/21/19/25/130211925.db2.gz	CAMHAXWTGUFIHJ-AYWGPLOBSA-N	-1	0	463.917	5.292	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2cccc(F)c2)no1	ZINC000102570837	130213520	/nfs/dbraw/zinc/21/35/20/130213520.db2.gz	NFQUKNJLCQCKCB-YDJIHCHBSA-N	-1	0	499.336	5.500	50	30		JKEARM
O=c1c(N=Nc2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000102651876	130232123	/nfs/dbraw/zinc/23/21/23/130232123.db2.gz	JGFRNXBOCFGOHO-SLMZUGIISA-N	-1	0	486.488	5.076	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	ZINC000102699864	130246016	/nfs/dbraw/zinc/24/60/16/130246016.db2.gz	AQYBTLVKNIJGNC-YDJIHCHBSA-N	-1	0	473.312	5.233	50	30		JKEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000102701598	130247118	/nfs/dbraw/zinc/24/71/18/130247118.db2.gz	GKEUWXANWCICGO-NHFXJNLRSA-N	-1	0	494.544	5.127	50	30		JKEARM
CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102701274	130247136	/nfs/dbraw/zinc/24/71/36/130247136.db2.gz	SAOCWMOBKAQDGY-MOBKVPTQSA-N	-1	0	482.920	5.060	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)no1	ZINC000102715742	130262099	/nfs/dbraw/zinc/26/20/99/130262099.db2.gz	NPNPFXYJJZPTGN-GHNGSUTGSA-N	-1	0	473.710	5.025	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000102729049	130272875	/nfs/dbraw/zinc/27/28/75/130272875.db2.gz	UNODLFCTKPEUOL-YDJIHCHBSA-N	-1	0	469.280	5.662	50	30		JKEARM
CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102730946	130274714	/nfs/dbraw/zinc/27/47/14/130274714.db2.gz	YBTNNWRRABKBIV-JBCNATCCSA-N	-1	0	452.894	5.052	50	30		JKEARM
CCCOc1cccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102730949	130274884	/nfs/dbraw/zinc/27/48/84/130274884.db2.gz	YBTNNWRRABKBIV-MRJHHRETSA-N	-1	0	452.894	5.052	50	30		JKEARM
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Cl)c(Cl)c2)C1=C([O-])c1ccc(F)cc1	ZINC000102797348	130306009	/nfs/dbraw/zinc/30/60/09/130306009.db2.gz	ICBYXGYTXHRATO-YDJIHCHBSA-N	-1	0	457.288	5.149	50	30		JKEARM
COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC	ZINC000102798614	130306966	/nfs/dbraw/zinc/30/69/66/130306966.db2.gz	WGFSUQSBHIPQBI-WOOAAIBNSA-N	-1	0	496.541	5.140	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000102799017	130307540	/nfs/dbraw/zinc/30/75/40/130307540.db2.gz	RQXJTEFZWYIZDJ-JBCNATCCSA-N	-1	0	498.413	5.249	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000102799855	130309032	/nfs/dbraw/zinc/30/90/32/130309032.db2.gz	OWEMQAGLMDGMJQ-YDJIHCHBSA-N	-1	0	468.387	5.240	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1	ZINC000102859892	130330488	/nfs/dbraw/zinc/33/04/88/130330488.db2.gz	WZDAZACJFSHQKR-ZHHPLPSFSA-N	-1	0	456.454	5.303	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000102860974	130331916	/nfs/dbraw/zinc/33/19/16/130331916.db2.gz	PEOJCBJDDWQPDV-WOOAAIBNSA-N	-1	0	450.516	5.432	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1	ZINC000102872675	130344163	/nfs/dbraw/zinc/34/41/63/130344163.db2.gz	ZKVALWRNZSEDGO-JBCNATCCSA-N	-1	0	492.578	5.391	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1	ZINC000102872791	130344245	/nfs/dbraw/zinc/34/42/45/130344245.db2.gz	AHTFOOFCXBAYSR-MOBKVPTQSA-N	-1	0	456.523	5.240	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1cccs1	ZINC000102872529	130344297	/nfs/dbraw/zinc/34/42/97/130344297.db2.gz	UEVHKAFLJGAASL-SELCWUDQSA-N	-1	0	470.934	5.777	50	30		JKEARM
COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000102879087	130353951	/nfs/dbraw/zinc/35/39/51/130353951.db2.gz	WFAUYWUOQDIWCE-WOOAAIBNSA-N	-1	0	466.515	5.132	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1Cl	ZINC000102882177	130360174	/nfs/dbraw/zinc/36/01/74/130360174.db2.gz	CYLKKPOOOAMNPG-GROYHEBESA-N	-1	0	460.964	5.110	50	30		JKEARM
Cc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102882265	130360751	/nfs/dbraw/zinc/36/07/51/130360751.db2.gz	MYLGKCBZDFGEJG-WOOAAIBNSA-N	-1	0	450.516	5.432	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OCc3ccccc3)cc2)o1	ZINC000102883912	130364438	/nfs/dbraw/zinc/36/44/38/130364438.db2.gz	PWGWMQAKPHEMRL-NXLSWJSLSA-N	-1	0	470.481	5.090	50	30		JKEARM
Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccncc3)cc2)c1	ZINC000102897160	130379357	/nfs/dbraw/zinc/37/93/57/130379357.db2.gz	ADSGQUZNJYYBLX-AYWGPLOBSA-N	-1	0	483.549	5.052	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccco1	ZINC000102927139	130399543	/nfs/dbraw/zinc/39/95/43/130399543.db2.gz	GPLXKPNAEDEJDU-SELCWUDQSA-N	-1	0	454.866	5.308	50	30		JKEARM
C#CCOc1c(Cl)cc(C=C2SC(Nc3ccc(Cl)c(C(=O)[O-])c3)=NC2=O)cc1OCC	ZINC000015799562	518317819	/nfs/dbraw/zinc/31/78/19/518317819.db2.gz	RQHNFQFVYIZYKV-ZDLGFXPLSA-N	-1	0	491.352	5.185	50	30		JKEARM
CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccs2)nc1C	ZINC000004397109	518497266	/nfs/dbraw/zinc/49/72/66/518497266.db2.gz	LUDBZNAFBTZHPV-SFHVURJKSA-N	-1	0	464.524	5.245	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccccc2F)no1	ZINC000009110006	519001605	/nfs/dbraw/zinc/00/16/05/519001605.db2.gz	FWMUOVOGQIMFJM-FQEVSTJZSA-N	-1	0	499.336	5.657	50	30		JKEARM
C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Cl	ZINC000033349065	519014834	/nfs/dbraw/zinc/01/48/34/519014834.db2.gz	RRGGTOIMLLQVAU-PDGQHHTCSA-N	-1	0	484.936	5.205	50	30		JKEARM
C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1OC	ZINC000015082317	519048408	/nfs/dbraw/zinc/04/84/08/519048408.db2.gz	HKRQYDSAHNQJFK-MRXNPFEDSA-N	-1	0	453.491	5.300	50	30		JKEARM
CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009235012	519048725	/nfs/dbraw/zinc/04/87/25/519048725.db2.gz	NLZXIGZHADIXQD-OAQYLSRUSA-N	-1	0	476.529	6.109	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1	ZINC000009109830	519720668	/nfs/dbraw/zinc/72/06/68/519720668.db2.gz	PRZCJKRLHUZIRD-QFIPXVFZSA-N	-1	0	464.880	5.220	50	30		JKEARM
CC(C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Br	ZINC000009805732	519778243	/nfs/dbraw/zinc/77/82/43/519778243.db2.gz	CKNULCHBXHPGAQ-DBOFRQRBSA-N	-1	0	475.364	5.168	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000009045601	519778414	/nfs/dbraw/zinc/77/84/14/519778414.db2.gz	CHYUFBQLNLSGSN-LJQANCHMSA-N	-1	0	454.935	5.367	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000009045599	519778548	/nfs/dbraw/zinc/77/85/48/519778548.db2.gz	CHYUFBQLNLSGSN-IBGZPJMESA-N	-1	0	454.935	5.367	50	30		JKEARM
CCCCCCCCCCOC(=O)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)[O-])cc1	ZINC000008448943	520022166	/nfs/dbraw/zinc/02/21/66/520022166.db2.gz	VZFSHCJNGNRNOW-UHFFFAOYSA-N	-1	0	494.415	7.241	50	30		JKEARM
CCCCCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c([O-])c2ccccc21	ZINC000002290999	520049327	/nfs/dbraw/zinc/04/93/27/520049327.db2.gz	VELKHMKHYGDWKZ-UHFFFAOYSA-N	-1	0	485.422	6.391	50	30		JKEARM
CCCCCCCCn1cnc2c1cc(C)c(C)c2[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1	ZINC000003133389	520051133	/nfs/dbraw/zinc/05/11/33/520051133.db2.gz	GMNZZZPEUZUHLX-UHFFFAOYSA-N	-1	0	469.695	7.112	50	30		JKEARM
CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000012868071	520239422	/nfs/dbraw/zinc/23/94/22/520239422.db2.gz	QGWDYPREORDRIT-ITYRGHPRSA-N	-1	0	468.678	6.621	50	30	biogenic	JKEARM
CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000009459343	520256082	/nfs/dbraw/zinc/25/60/82/520256082.db2.gz	RYMRSKFZRSDGCP-HSZRJFAPSA-N	-1	0	480.517	5.245	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2cccc(C(=O)[O-])c2)o1	ZINC000000828264	520269787	/nfs/dbraw/zinc/26/97/87/520269787.db2.gz	DDTIKTBYSDGNFN-MUUNZHRXSA-N	-1	0	463.533	7.108	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000036024614	520270795	/nfs/dbraw/zinc/27/07/95/520270795.db2.gz	FMZMLWHVRKHFEL-QHCPKHFHSA-N	-1	0	493.357	6.526	50	30		JKEARM
CC1(C)CC2=C(C(=O)C1)[C@]([N-]c1nc3ccccc3s1)(C(F)(F)F)C(=O)N2Cc1cccnc1	ZINC000009282040	520291037	/nfs/dbraw/zinc/29/10/37/520291037.db2.gz	OSMFHVVDYDTGKM-HSZRJFAPSA-N	-1	0	486.519	5.090	50	30		JKEARM
CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000004097834	520413562	/nfs/dbraw/zinc/41/35/62/520413562.db2.gz	MQUFAARYGOUYEV-UAWZMHPWSA-N	-1	0	486.693	5.383	50	30	biogenic,in-vitro	JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009461131	520431879	/nfs/dbraw/zinc/43/18/79/520431879.db2.gz	UXMBLEYEMUYHSY-NRFANRHFSA-N	-1	0	497.345	5.317	50	30		JKEARM
CCOc1cc(Br)cc(/C=N/c2ccc([O-])c(-c3nc4cc(C)c(C)cc4o3)c2)c1O	ZINC000004150564	520652016	/nfs/dbraw/zinc/65/20/16/520652016.db2.gz	BXVJDXJUADDBTM-RPPGKUMJSA-N	-1	0	481.346	6.435	50	30		JKEARM
CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000046159126	520677421	/nfs/dbraw/zinc/67/74/21/520677421.db2.gz	MPDGHEJMBKOTSU-FVYGZGRVSA-N	-1	0	470.694	6.413	50	30	biogenic	JKEARM
CCCCOC(=O)c1ccc(-c2ccc(/C=N/c3ccc(-c4nc5cc(C)ccc5o4)c([O-])c3)o2)cc1	ZINC000003143518	520721207	/nfs/dbraw/zinc/72/12/07/520721207.db2.gz	RFZNOMAKPWJMEF-FDAWAROLSA-N	-1	0	494.547	7.476	50	30		JKEARM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1[O-]	ZINC000003139522	520786994	/nfs/dbraw/zinc/78/69/94/520786994.db2.gz	MKKYMDLYDAVLQF-JVWAILMASA-N	-1	0	461.518	6.000	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000009234802	520883109	/nfs/dbraw/zinc/88/31/09/520883109.db2.gz	RGGHUAHVGCIAAW-JOCHJYFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000009403597	520894410	/nfs/dbraw/zinc/89/44/10/520894410.db2.gz	VQFNOXPAOLVNJL-HSZRJFAPSA-N	-1	0	480.492	5.093	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(C)cc1	ZINC000012275735	520896429	/nfs/dbraw/zinc/89/64/29/520896429.db2.gz	PECWBKLVVBDFDY-HKOYGPOVSA-N	-1	0	454.353	5.072	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(Cl)c1	ZINC000012275858	520897139	/nfs/dbraw/zinc/89/71/39/520897139.db2.gz	UHBYATATLYCLSR-ULJHMMPZSA-N	-1	0	474.771	5.417	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(Cl)c1C	ZINC000009280211	520897834	/nfs/dbraw/zinc/89/78/34/520897834.db2.gz	ZZQCOPQTYAQGJY-BWAHOGKJSA-N	-1	0	488.798	5.725	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Cl	ZINC000012413021	520898655	/nfs/dbraw/zinc/89/86/55/520898655.db2.gz	RACOVEROTVCVLO-ULJHMMPZSA-N	-1	0	475.317	5.216	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1Cl	ZINC000009144488	520899189	/nfs/dbraw/zinc/89/91/89/520899189.db2.gz	ZKNXWZBTSBFMNU-UQQQWYQISA-N	-1	0	464.765	5.961	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc2ccccc21	ZINC000008861103	520899449	/nfs/dbraw/zinc/89/94/49/520899449.db2.gz	WCHOXOZEOXSOPW-QLYXXIJNSA-N	-1	0	456.487	5.062	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1c(Cl)cccc1Cl	ZINC000009553963	520899480	/nfs/dbraw/zinc/89/94/80/520899480.db2.gz	BAJCBAIYHFECQV-JLPGSUDCSA-N	-1	0	464.765	5.961	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1	ZINC000009186690	521266947	/nfs/dbraw/zinc/26/69/47/521266947.db2.gz	STILBMUOTJXQEX-NRFANRHFSA-N	-1	0	498.988	5.604	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009041657	521268138	/nfs/dbraw/zinc/26/81/38/521268138.db2.gz	KQGQZITUTSWNJB-QFIPXVFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000009008605	521299806	/nfs/dbraw/zinc/29/98/06/521299806.db2.gz	REOWIRPVWABFKO-FQEVSTJZSA-N	-1	0	496.997	6.193	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000009065363	521299908	/nfs/dbraw/zinc/29/99/08/521299908.db2.gz	YIMGQPAPBAOEQJ-OAQYLSRUSA-N	-1	0	478.501	5.518	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1	ZINC000009240994	521300158	/nfs/dbraw/zinc/30/01/58/521300158.db2.gz	ZFVWFZBSQJCICK-JOCHJYFZSA-N	-1	0	474.513	5.617	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000009065364	521300914	/nfs/dbraw/zinc/30/09/14/521300914.db2.gz	YIMGQPAPBAOEQJ-NRFANRHFSA-N	-1	0	478.501	5.518	50	30		JKEARM
CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cc(Cl)c([O-])c(Cl)c3)S2)c1	ZINC000012469360	521393641	/nfs/dbraw/zinc/39/36/41/521393641.db2.gz	XXEORMRZOBXECZ-PVCXERSVSA-N	-1	0	482.389	5.078	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000009046825	521482550	/nfs/dbraw/zinc/48/25/50/521482550.db2.gz	QPEFKOFXTAITPQ-HXUWFJFHSA-N	-1	0	467.930	5.361	50	30		JKEARM
CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(OC)cc1	ZINC000015009569	521513671	/nfs/dbraw/zinc/51/36/71/521513671.db2.gz	WRIRFAQPWOVFLJ-HSIVCTKQSA-N	-1	0	488.565	5.596	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	ZINC000009271558	521611444	/nfs/dbraw/zinc/61/14/44/521611444.db2.gz	UJWZGLKEPRSCEB-IBGZPJMESA-N	-1	0	494.569	5.302	50	30		JKEARM
COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc(Cl)c1OCc1ccccc1Cl	ZINC000009296051	522002664	/nfs/dbraw/zinc/00/26/64/522002664.db2.gz	OHDILWIVRRDDSM-LGJNPRDNSA-N	-1	0	485.396	6.384	50	30		JKEARM
CN(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3o2)cc1	ZINC000003108860	522124574	/nfs/dbraw/zinc/12/45/74/522124574.db2.gz	DRQPPIQAPVCVFB-WYMPLXKRSA-N	-1	0	481.306	5.688	50	30		JKEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009008593	522171535	/nfs/dbraw/zinc/17/15/35/522171535.db2.gz	COZQRAMBOIAJOC-NRFANRHFSA-N	-1	0	488.496	5.005	50	30		JKEARM
COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O	ZINC000009176508	522917254	/nfs/dbraw/zinc/91/72/54/522917254.db2.gz	OFXIUARDXBRISC-OAQYLSRUSA-N	-1	0	469.415	5.203	50	30		JKEARM
COc1cc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C	ZINC000009458970	522955535	/nfs/dbraw/zinc/95/55/35/522955535.db2.gz	KJYSMBUGOQUYJO-DEOSSOPVSA-N	-1	0	494.519	5.339	50	30		JKEARM
COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc(Br)cc(Cl)c1[O-]	ZINC000003033522	523232167	/nfs/dbraw/zinc/23/21/67/523232167.db2.gz	JRZLCGYCFQRKGM-BHGWPJFGSA-N	-1	0	457.711	6.376	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000009460769	523565879	/nfs/dbraw/zinc/56/58/79/523565879.db2.gz	XOLDECQCZKFBAB-IBGZPJMESA-N	-1	0	459.285	5.081	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Cl)c2)cc1Cl	ZINC000009068181	523568046	/nfs/dbraw/zinc/56/80/46/523568046.db2.gz	BYFAEUWPZNXETO-LJQANCHMSA-N	-1	0	489.380	5.858	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	ZINC000009271301	523570188	/nfs/dbraw/zinc/57/01/88/523570188.db2.gz	ADKMTHYKYCZYMQ-IBGZPJMESA-N	-1	0	499.932	5.113	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000016732192	523570293	/nfs/dbraw/zinc/57/02/93/523570293.db2.gz	OBKJGMRVGKCWHI-IBGZPJMESA-N	-1	0	482.945	5.099	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1Cl	ZINC000009186449	523570514	/nfs/dbraw/zinc/57/05/14/523570514.db2.gz	WFNANJBTBUFGPE-FQEVSTJZSA-N	-1	0	455.297	5.180	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000009271205	523572799	/nfs/dbraw/zinc/57/27/99/523572799.db2.gz	CXAYYHUOIDECIX-JOCHJYFZSA-N	-1	0	490.512	5.236	50	30		JKEARM
COCCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)S/C1=N\c1ccccc1	ZINC000009311538	523787314	/nfs/dbraw/zinc/78/73/14/523787314.db2.gz	PONXSUPXPQRWOU-BDOZFWBASA-N	-1	0	488.565	5.214	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000009329026	524060499	/nfs/dbraw/zinc/06/04/99/524060499.db2.gz	VVMDTBLQYSRGRA-QFIPXVFZSA-N	-1	0	492.959	6.434	50	30		JKEARM
Cc1ccc2oc(-c3cccc(/N=C/c4cc(Br)c([O-])c(Br)c4)c3)nc2c1	ZINC000003099180	524086384	/nfs/dbraw/zinc/08/63/84/524086384.db2.gz	WHGWFGYDADSVMS-BHGWPJFGSA-N	-1	0	486.163	6.784	50	30		JKEARM
Cc1cccc(-c2nc3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])ccc3o2)c1	ZINC000003162782	524120128	/nfs/dbraw/zinc/12/01/28/524120128.db2.gz	RFBSXTOBLSMFJB-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1	ZINC000009339566	524170686	/nfs/dbraw/zinc/17/06/86/524170686.db2.gz	JFNHOLZYXNLMPB-FQEVSTJZSA-N	-1	0	484.961	5.213	50	30		JKEARM
Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)S2)c1	ZINC000009259640	524360835	/nfs/dbraw/zinc/36/08/35/524360835.db2.gz	MEZSSNDQJSCXPD-JAIQZWGSSA-N	-1	0	452.919	5.807	50	30		JKEARM
Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccncc3)cc2)c1	ZINC000009435233	524447445	/nfs/dbraw/zinc/44/74/45/524447445.db2.gz	BKVQXQGUNWRLTL-QHCPKHFHSA-N	-1	0	483.549	5.208	50	30		JKEARM
Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccco3)s2)cc1	ZINC000009412188	524649141	/nfs/dbraw/zinc/64/91/41/524649141.db2.gz	NWEOFUIDTUVTRC-SFHVURJKSA-N	-1	0	479.539	5.108	50	30		JKEARM
C[C@@H]1CCc2c(C#N)c(/N=C/c3cc(Br)cc(Br)c3[O-])sc2C1	ZINC000012417836	524719476	/nfs/dbraw/zinc/71/94/76/524719476.db2.gz	BVDSWUURBXTKSL-KPCMJMSPSA-N	-1	0	454.187	5.726	50	30		JKEARM
COc1ccccc1[C@@H]1C(=C([O-])c2ccc(C)o2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000009008724	524747843	/nfs/dbraw/zinc/74/78/43/524747843.db2.gz	RWPTURWXFFTRHI-HXUWFJFHSA-N	-1	0	464.474	5.128	50	30		JKEARM
Cc1cccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Br)c4[O-])c3)nc21	ZINC000003089566	524995644	/nfs/dbraw/zinc/99/56/44/524995644.db2.gz	LUOUBXLQBZJTFJ-BHGWPJFGSA-N	-1	0	486.163	6.784	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000009353913	525049903	/nfs/dbraw/zinc/04/99/03/525049903.db2.gz	HDQOKZDAKSJOOZ-XMMPIXPASA-N	-1	0	486.911	6.212	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000009453068	525050685	/nfs/dbraw/zinc/05/06/85/525050685.db2.gz	ZRSNIRDJQNIPCD-XMMPIXPASA-N	-1	0	470.456	5.697	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1	ZINC000009333909	525220944	/nfs/dbraw/zinc/22/09/44/525220944.db2.gz	LJJMHLVGADSUOI-HXUWFJFHSA-N	-1	0	484.961	5.213	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009334478	525388108	/nfs/dbraw/zinc/38/81/08/525388108.db2.gz	UTSYEMNKESLVKH-FQEVSTJZSA-N	-1	0	464.474	5.128	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC	ZINC000009375023	525392314	/nfs/dbraw/zinc/39/23/14/525392314.db2.gz	QSGHQKXTRMHCFX-FQEVSTJZSA-N	-1	0	496.541	5.297	50	30		JKEARM
Cc1c(/N=C/c2cc(Br)cc(Br)c2[O-])cccc1-c1nc2ccccc2o1	ZINC000012285366	525522239	/nfs/dbraw/zinc/52/22/39/525522239.db2.gz	RZUGGFSMBONLLB-BHGWPJFGSA-N	-1	0	486.163	6.784	50	30		JKEARM
Cc1cc2nc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])c3)oc2cc1C	ZINC000003083432	525668085	/nfs/dbraw/zinc/66/80/85/525668085.db2.gz	BINFUEMKRXMCQW-LUOAPIJWSA-N	-1	0	483.793	7.601	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000009135607	525669518	/nfs/dbraw/zinc/66/95/18/525669518.db2.gz	UZPCMBUXWCAHLN-OAQYLSRUSA-N	-1	0	460.486	5.227	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccccc3F)sc2c1	ZINC000009065323	525669618	/nfs/dbraw/zinc/66/96/18/525669618.db2.gz	YGTPGKJTJUTAEA-LJQANCHMSA-N	-1	0	466.515	5.288	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009271246	525669984	/nfs/dbraw/zinc/66/99/84/525669984.db2.gz	PPICKDYERUOZMK-NRFANRHFSA-N	-1	0	494.931	5.880	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000009271247	525670734	/nfs/dbraw/zinc/67/07/34/525670734.db2.gz	GNJNMECXFZJEOD-OAQYLSRUSA-N	-1	0	476.941	5.741	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@H]3c3ccc(C)o3)sc2c1	ZINC000009557333	525671197	/nfs/dbraw/zinc/67/11/97/525671197.db2.gz	SWIBAYPPNIVDBA-JOCHJYFZSA-N	-1	0	486.505	5.735	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1	ZINC000009123746	525700045	/nfs/dbraw/zinc/70/00/45/525700045.db2.gz	MFWYBVZBXBKQMG-HXUWFJFHSA-N	-1	0	491.550	5.666	50	30		JKEARM
Cc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000000985253	525792974	/nfs/dbraw/zinc/79/29/74/525792974.db2.gz	HBARLUBOCMXGNF-SMSORMJASA-N	-1	0	480.564	5.760	50	30		JKEARM
Cc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3o2)cc1Br	ZINC000001884098	525822370	/nfs/dbraw/zinc/82/23/70/525822370.db2.gz	ZRDQUUONZPXAQI-YSURURNPSA-N	-1	0	486.709	6.584	50	30		JKEARM
Cc1c(S(=O)(=O)[N-]c2cccc(C#N)c2)cc(-c2nc(-c3cccc(Cl)c3)cs2)n1C	ZINC000065008928	525887564	/nfs/dbraw/zinc/88/75/64/525887564.db2.gz	SXZVHLIKVABFBL-UHFFFAOYSA-N	-1	0	468.991	5.450	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2F)cc1	ZINC000009089316	526028144	/nfs/dbraw/zinc/02/81/44/526028144.db2.gz	FBLGYGCUYQJUFI-OAQYLSRUSA-N	-1	0	455.407	5.936	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Cl)c2)o1	ZINC000009174770	526028264	/nfs/dbraw/zinc/02/82/64/526028264.db2.gz	RPKRCYUCPWVDND-OAQYLSRUSA-N	-1	0	478.957	6.251	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1	ZINC000009374889	526028929	/nfs/dbraw/zinc/02/89/29/526028929.db2.gz	XZOFKDHJBMIYSW-HSZRJFAPSA-N	-1	0	456.454	5.460	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009302030	526029983	/nfs/dbraw/zinc/02/99/83/526029983.db2.gz	NTSGGXMAZPLPDN-OAQYLSRUSA-N	-1	0	489.484	5.435	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@@H]2c2ccco2)o1	ZINC000009460852	526030300	/nfs/dbraw/zinc/03/03/00/526030300.db2.gz	MZWYKYZAUVSLHV-LJQANCHMSA-N	-1	0	493.566	5.416	50	30		JKEARM
CSc1cccc(Nc2nc(-c3ccccc3)c(/N=C/c3cc(Cl)cc(Cl)c3[O-])s2)c1	ZINC000008629800	526141569	/nfs/dbraw/zinc/14/15/69/526141569.db2.gz	ORRIOSDQIXDYRJ-LGJNPRDNSA-N	-1	0	486.449	8.039	50	30		JKEARM
Cc1ccc2nc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])cc3)oc2c1	ZINC000003083429	526241361	/nfs/dbraw/zinc/24/13/61/526241361.db2.gz	MGXCOVRHGZHCTF-KBKYJPHKSA-N	-1	0	469.766	7.292	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000009235160	526250839	/nfs/dbraw/zinc/25/08/39/526250839.db2.gz	DWKGFQGXOKUNHS-NRFANRHFSA-N	-1	0	462.477	5.666	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009042549	526252016	/nfs/dbraw/zinc/25/20/16/526252016.db2.gz	USHNTESJPBAJHZ-LJQANCHMSA-N	-1	0	450.903	5.634	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000009012344	526269493	/nfs/dbraw/zinc/26/94/93/526269493.db2.gz	LSTOQMPKLCCTPQ-HXUWFJFHSA-N	-1	0	479.286	5.140	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000009008757	526269800	/nfs/dbraw/zinc/26/98/00/526269800.db2.gz	NHPXMSLWGBZUOD-FQEVSTJZSA-N	-1	0	468.387	5.397	50	30		JKEARM
O=C1C(=O)N(c2cccnc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009861073	526269823	/nfs/dbraw/zinc/26/98/23/526269823.db2.gz	UNABZKPGDYFGGD-LJQANCHMSA-N	-1	0	469.722	5.280	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(F)cc1	ZINC000009041022	526270550	/nfs/dbraw/zinc/27/05/50/526270550.db2.gz	XCPDRMGRWXMBAO-HXUWFJFHSA-N	-1	0	482.895	6.011	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009273612	526270702	/nfs/dbraw/zinc/27/07/02/526270702.db2.gz	LKAXUTPTCKFFJU-HXUWFJFHSA-N	-1	0	457.835	6.142	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(F)cc1	ZINC000009067975	526270764	/nfs/dbraw/zinc/27/07/64/526270764.db2.gz	AGHYMBPVZUWZBG-HXUWFJFHSA-N	-1	0	493.447	5.266	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2cccs2)C1=C([O-])c1ccccc1	ZINC000009356947	526271687	/nfs/dbraw/zinc/27/16/87/526271687.db2.gz	RQACLRBIPJVCTE-IBGZPJMESA-N	-1	0	491.619	5.675	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3)nc2c1	ZINC000003024707	526322746	/nfs/dbraw/zinc/32/27/46/526322746.db2.gz	JVMJCDGFPZDTSQ-YSURURNPSA-N	-1	0	490.126	6.615	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1CN=Nc1nc(-c2ccccc2)cs1	ZINC000011565618	526322827	/nfs/dbraw/zinc/32/28/27/526322827.db2.gz	CHNHZGSHCVGQFG-UFWORHAWSA-N	-1	0	453.159	5.487	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1CN=Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1	ZINC000020423879	526323511	/nfs/dbraw/zinc/32/35/11/526323511.db2.gz	RSPXKDBBYCPNRV-RPPGKUMJSA-N	-1	0	474.800	7.589	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1CN=Nc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)n1	ZINC000020615450	526323544	/nfs/dbraw/zinc/32/35/44/526323544.db2.gz	GNPAFZJRUSYZPU-UVHMKAGCSA-N	-1	0	469.759	6.922	50	30		JKEARM
[O-]c1c(I)cc(I)cc1/C=N/c1ccccc1Cl	ZINC000008648164	526331189	/nfs/dbraw/zinc/33/11/89/526331189.db2.gz	LFYKHGJMABLSTI-REZTVBANSA-N	-1	0	483.474	5.005	50	30		JKEARM
[O-]c1c(I)cc2oc3c(c2c1/C=N/c1ccc(Br)cc1)CCCC3	ZINC000001843496	526331425	/nfs/dbraw/zinc/33/14/25/526331425.db2.gz	RDMUJIBZNTZMJQ-LSHDLFTRSA-N	-1	0	496.142	6.135	50	30		JKEARM
O=C([O-])c1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)cc1	ZINC000015931906	526361063	/nfs/dbraw/zinc/36/10/63/526361063.db2.gz	BIAANBRJILOHSY-WQRHYEAKSA-N	-1	0	469.316	5.299	50	30		JKEARM
O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3/S/C(=N/c4ccccc4Cl)NC3=O)o2)c1	ZINC000009934786	526369892	/nfs/dbraw/zinc/36/98/92/526369892.db2.gz	FHCMZCTUXOLAJO-VCHYOVAHSA-N	-1	0	459.310	5.843	50	30		JKEARM
O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(Cl)cc3)S2)cc1	ZINC000009427692	526376634	/nfs/dbraw/zinc/37/66/34/526376634.db2.gz	TWQUPFJDEWSWDO-UBUZMBAGSA-N	-1	0	493.972	5.199	50	30		JKEARM
O=C([O-])c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(Cc4cccnc4)C3=O)o2)c1	ZINC000015978685	526386866	/nfs/dbraw/zinc/38/68/66/526386866.db2.gz	ZLYWEIVZLOABSE-CSBWODFHSA-N	-1	0	481.533	5.844	50	30		JKEARM
Cc1csc(C(C#N)=C([O-])COC(=O)c2oc3ccccc3c2CSC2CCCCC2)n1	ZINC000009963774	526400909	/nfs/dbraw/zinc/40/09/09/526400909.db2.gz	KQOCCIFMFZVHLP-SFHVURJKSA-N	-1	0	468.600	5.797	50	30		JKEARM
N#Cc1c2nc3ccccc3nc2n(C2CCCCC2)c1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000002308271	526534157	/nfs/dbraw/zinc/53/41/57/526534157.db2.gz	HSGICGUQKVVAGM-UHFFFAOYSA-N	-1	0	465.966	5.416	50	30		JKEARM
N#Cc1ccc(Cn2cc(C=C3C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)c3ccccc32)cc1	ZINC000016525426	526636508	/nfs/dbraw/zinc/63/65/08/526636508.db2.gz	VBMLCNJWBGCHPB-OEAKJJBVSA-N	-1	0	452.514	5.196	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H](c2cccs2)C1=C([O-])c1ccco1	ZINC000016742348	526824133	/nfs/dbraw/zinc/82/41/33/526824133.db2.gz	FKKFHDSMPVDZHP-QGZVFWFLSA-N	-1	0	499.570	5.407	50	30		JKEARM
O=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Br)c3[O-])cc2)CC1	ZINC000001312380	526831254	/nfs/dbraw/zinc/83/12/54/526831254.db2.gz	FKKDVRBXGJPQIY-AFUMVMLFSA-N	-1	0	488.769	5.114	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2F)C1=C([O-])c1cccs1	ZINC000009334112	526833210	/nfs/dbraw/zinc/83/32/10/526833210.db2.gz	MWYMRYFPLARYQZ-SFHVURJKSA-N	-1	0	454.479	5.419	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1cccs1	ZINC000009069956	526833505	/nfs/dbraw/zinc/83/35/05/526833505.db2.gz	JRYHSRJWEYFGSE-SFHVURJKSA-N	-1	0	481.486	5.188	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1cccs1	ZINC000009123648	526833731	/nfs/dbraw/zinc/83/37/31/526833731.db2.gz	HHHGVGHWNZKJNE-GOSISDBHSA-N	-1	0	470.934	5.933	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1cccs1	ZINC000009041667	526834005	/nfs/dbraw/zinc/83/40/05/526834005.db2.gz	RSOAFNSGGFMUMW-SFHVURJKSA-N	-1	0	454.479	5.419	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(F)c2)C1=C([O-])c1cccs1	ZINC000009065246	526834248	/nfs/dbraw/zinc/83/42/48/526834248.db2.gz	UUAYTFJCBKTAGL-GOSISDBHSA-N	-1	0	454.479	5.419	50	30		JKEARM
Cc1sc(-c2nc(-c3ccc(Cl)cc3)no2)cc1S(=O)(=O)[N-]c1cccc(C#N)c1	ZINC000046141333	526864030	/nfs/dbraw/zinc/86/40/30/526864030.db2.gz	VCLNZNXIYZDECK-UHFFFAOYSA-N	-1	0	456.936	5.099	50	30		JKEARM
O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000016673088	526941992	/nfs/dbraw/zinc/94/19/92/526941992.db2.gz	WFXRNAXCCFRNKJ-AKZVPZLLSA-N	-1	0	491.550	5.115	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000009339599	526960760	/nfs/dbraw/zinc/96/07/60/526960760.db2.gz	UCEPAEJPGCZYOR-IBGZPJMESA-N	-1	0	473.381	6.158	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000009045798	526961592	/nfs/dbraw/zinc/96/15/92/526961592.db2.gz	LNKFYWNNGPGTIB-MRXNPFEDSA-N	-1	0	465.383	5.911	50	30		JKEARM
O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1)c1cccc(Cl)c1	ZINC000009553629	527323986	/nfs/dbraw/zinc/32/39/86/527323986.db2.gz	WBXSGASZZYDURC-FOKLQQMPSA-N	-1	0	474.698	5.719	50	30		JKEARM
O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c([O-])c([N+](=O)[O-])c1	ZINC000003144739	527325798	/nfs/dbraw/zinc/32/57/98/527325798.db2.gz	BHYFHYKZKQTAJQ-LSHDLFTRSA-N	-1	0	483.234	5.530	50	30		JKEARM
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1[O-]	ZINC000003144751	527327512	/nfs/dbraw/zinc/32/75/12/527327512.db2.gz	PDHCVBKTVQLRGF-LGJNPRDNSA-N	-1	0	488.297	6.775	50	30		JKEARM
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3sc(-c4cccc(Br)c4)nc3c2)c1[O-]	ZINC000001955282	527332643	/nfs/dbraw/zinc/33/26/43/527332643.db2.gz	POEFZPIQVFPHGF-AUEPDCJTSA-N	-1	0	488.750	6.744	50	30		JKEARM
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c1[O-]	ZINC000003162702	527333150	/nfs/dbraw/zinc/33/31/50/527333150.db2.gz	YUKQOPACXACUFL-PGGKNCGUSA-N	-1	0	462.676	6.819	50	30		JKEARM
O=[N+]([O-])c1ccc(-c2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc2)cc1	ZINC000003077029	527342249	/nfs/dbraw/zinc/34/22/49/527342249.db2.gz	ZLTANEIIIVZXSP-SSDVNMTOSA-N	-1	0	476.124	6.243	50	30		JKEARM
Cc1nn(-c2ccc(C)cc2)c2c1[C@H](c1ccccc1OCC(=O)[O-])C1=C(CC(C)(C)CC1=O)N2	ZINC000009139552	527523465	/nfs/dbraw/zinc/52/34/65/527523465.db2.gz	QDJRIVHEQLCLGD-VWLOTQADSA-N	-1	0	471.557	5.153	50	30		JKEARM
O=C([O-])COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1	ZINC000009720710	527617715	/nfs/dbraw/zinc/61/77/15/527617715.db2.gz	MYCAIOVIVGTXJP-YQMVTHACSA-N	-1	0	497.576	5.478	50	30		JKEARM
O=C([O-])Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c2ccccc21	ZINC000009258965	527641829	/nfs/dbraw/zinc/64/18/29/527641829.db2.gz	DIBKSAGYUSSPQZ-GDXJAWCYSA-N	-1	0	457.511	5.123	50	30		JKEARM
CCCCCCCCCCCCC/C=C\C[C@@H](CC(=O)[O-])C(=O)Nc1cccc2ccncc21	ZINC000102312645	534984398	/nfs/dbraw/zinc/98/43/98/534984398.db2.gz	LZLVSPQVVVRZIJ-LAUMOQQDSA-N	-1	0	466.666	7.912	50	30		JKEARM
CCCCCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c([O-])c2ccccc21	ZINC000102882617	534989875	/nfs/dbraw/zinc/98/98/75/534989875.db2.gz	NVCWUYMGCVNPHT-UHFFFAOYSA-N	-1	0	457.368	5.692	50	30		JKEARM
CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102542949	535093179	/nfs/dbraw/zinc/09/31/79/535093179.db2.gz	GYAOGXFEXIRJNW-AYWGPLOBSA-N	-1	0	480.948	5.832	50	30		JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102869829	535284502	/nfs/dbraw/zinc/28/45/02/535284502.db2.gz	NFLYWCLQFINPIK-AYWGPLOBSA-N	-1	0	458.470	5.144	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccccc3)sc2c1	ZINC000102534596	535441883	/nfs/dbraw/zinc/44/18/83/535441883.db2.gz	SQOGTMXAYZUQKC-MRJHHRETSA-N	-1	0	460.511	5.223	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000102539693	535442164	/nfs/dbraw/zinc/44/21/64/535442164.db2.gz	FGOMQXHNKQITKV-JBCNATCCSA-N	-1	0	478.501	5.362	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102925641	535442284	/nfs/dbraw/zinc/44/22/84/535442284.db2.gz	KSNNMKPGAHWPAR-YDJIHCHBSA-N	-1	0	496.997	6.036	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102519139	535442929	/nfs/dbraw/zinc/44/29/29/535442929.db2.gz	CUFHYTPQZACZDA-MOBKVPTQSA-N	-1	0	492.503	5.600	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102878393	535443053	/nfs/dbraw/zinc/44/30/53/535443053.db2.gz	CEYVODFRIIYVAK-JBCNATCCSA-N	-1	0	494.956	5.876	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccccc3OC)sc2c1	ZINC000102519006	535443207	/nfs/dbraw/zinc/44/32/07/535443207.db2.gz	VIHGQKOXRFBNMP-HOGKFDNTSA-N	-1	0	490.537	5.231	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3cccs3)sc2c1	ZINC000102734335	535828182	/nfs/dbraw/zinc/82/81/82/535828182.db2.gz	FLCXFRRIPJSEBL-WOOAAIBNSA-N	-1	0	450.541	5.448	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102557828	535830233	/nfs/dbraw/zinc/83/02/33/535830233.db2.gz	JCABWDSJPKZLJT-MOBKVPTQSA-N	-1	0	492.959	6.278	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102704189	535830620	/nfs/dbraw/zinc/83/06/20/535830620.db2.gz	RPUFZELEEMVTLH-MOBKVPTQSA-N	-1	0	492.959	6.278	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102704184	535830703	/nfs/dbraw/zinc/83/07/03/535830703.db2.gz	RPUFZELEEMVTLH-HOGKFDNTSA-N	-1	0	492.959	6.278	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102698300	535830895	/nfs/dbraw/zinc/83/08/95/535830895.db2.gz	WJDPBAKBMRZRJI-YDJIHCHBSA-N	-1	0	464.930	5.731	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C)o3)sc2c1	ZINC000102890268	535832009	/nfs/dbraw/zinc/83/20/09/535832009.db2.gz	VFFMYHFGLSCGOW-LFVOPCPISA-N	-1	0	450.541	5.448	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102708558	535832396	/nfs/dbraw/zinc/83/23/96/535832396.db2.gz	ZIURLHUPPSFSNF-NHFXJNLRSA-N	-1	0	480.998	6.200	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	ZINC000102432842	536569325	/nfs/dbraw/zinc/56/93/25/536569325.db2.gz	WQXCEVJSOWRJRZ-AYWGPLOBSA-N	-1	0	499.548	5.274	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2F)cc1	ZINC000102540705	536570190	/nfs/dbraw/zinc/57/01/90/536570190.db2.gz	NRRGRBAODDRRQM-JBCNATCCSA-N	-1	0	478.476	5.209	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1	ZINC000102496788	536852903	/nfs/dbraw/zinc/85/29/03/536852903.db2.gz	RLFHPEPSASVJRT-AYWGPLOBSA-N	-1	0	463.917	5.200	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1	ZINC000102734059	536854798	/nfs/dbraw/zinc/85/47/98/536854798.db2.gz	QMXBYOCXGFAURR-NPJIAGGLSA-N	-1	0	479.617	5.395	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000102691109	536854854	/nfs/dbraw/zinc/85/48/54/536854854.db2.gz	XOUCRYBNMHUPFC-MOBKVPTQSA-N	-1	0	492.399	5.405	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)nc1C	ZINC000000631293	553718059	/nfs/dbraw/zinc/71/80/59/553718059.db2.gz	MNNBUCOIANOKPU-LJQANCHMSA-N	-1	0	496.972	5.373	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2)nc1C	ZINC000000635291	553720671	/nfs/dbraw/zinc/72/06/71/553720671.db2.gz	YQFLWRDMGWWYAL-SFHVURJKSA-N	-1	0	482.945	5.065	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000000635650	553721064	/nfs/dbraw/zinc/72/10/64/553721064.db2.gz	KAUYNMWUTIPRCL-HXUWFJFHSA-N	-1	0	459.483	5.015	50	30		JKEARM
CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccc(Cl)c2)nc1C	ZINC000000702948	553761759	/nfs/dbraw/zinc/76/17/59/553761759.db2.gz	VNIFXQBYMUZGOS-HXUWFJFHSA-N	-1	0	492.940	5.837	50	30		JKEARM
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)[O-]	ZINC000000832969	553790966	/nfs/dbraw/zinc/79/09/66/553790966.db2.gz	DWKIGRRXRTZSPG-HHHXNRCGSA-N	-1	0	457.526	5.621	50	30		JKEARM
Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000001203559	553932199	/nfs/dbraw/zinc/93/21/99/553932199.db2.gz	FLIRVPDPVPKPQM-ZVBGSRNCSA-N	-1	0	481.213	6.159	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1	ZINC000001464667	553976226	/nfs/dbraw/zinc/97/62/26/553976226.db2.gz	VZZIUWPVTBGONS-INIZCTEOSA-N	-1	0	480.760	5.590	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000001477212	553976855	/nfs/dbraw/zinc/97/68/55/553976855.db2.gz	IMCWNFMXBJNHDF-HXUWFJFHSA-N	-1	0	475.551	5.483	50	30		JKEARM
Cc1n[n-]c(=S)n(N=Cc2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)c1=O	ZINC000001789183	553990284	/nfs/dbraw/zinc/99/02/84/553990284.db2.gz	FZBVNXKRNCURBS-WPWMEQJKSA-N	-1	0	464.554	5.011	50	30		JKEARM
O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)c1[O-]	ZINC000001879890	554000119	/nfs/dbraw/zinc/00/01/19/554000119.db2.gz	JIHUAEPYQDISOW-OGLMXYFKSA-N	-1	0	465.534	6.919	50	30		JKEARM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1[O-]	ZINC000001885544	554000673	/nfs/dbraw/zinc/00/06/73/554000673.db2.gz	IYKKSUKBJMIGTO-OPEKNORGSA-N	-1	0	472.284	6.565	50	30		JKEARM
CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4ccccc4s3)c([O-])c2)c1O	ZINC000001885092	554000834	/nfs/dbraw/zinc/00/08/34/554000834.db2.gz	KHXXMNJIHYUPLV-WYMPLXKRSA-N	-1	0	469.360	6.286	50	30		JKEARM
CCCCc1n[n-]c(=S)n1N=Cc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1	ZINC000001915765	554003599	/nfs/dbraw/zinc/00/35/99/554003599.db2.gz	XXHCHUOBEIRRKW-WYMPLXKRSA-N	-1	0	465.406	6.060	50	30		JKEARM
Cc1ccc2nc(-c3cccc(/N=C/c4cc(Cc5ccccc5)cc([N+](=O)[O-])c4[O-])c3)oc2c1	ZINC000001947777	554006127	/nfs/dbraw/zinc/00/61/27/554006127.db2.gz	SOYSOMGEZWMQOL-STBIYBPSSA-N	-1	0	463.493	6.758	50	30		JKEARM
COC(=O)c1c([N-]C(NC(=O)c2cccc(F)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2	ZINC000002050160	554010402	/nfs/dbraw/zinc/01/04/02/554010402.db2.gz	VKZAEBYJJCAFMK-UHFFFAOYSA-N	-1	0	498.420	5.215	50	30		JKEARM
C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Cl	ZINC000002144348	554065379	/nfs/dbraw/zinc/06/53/79/554065379.db2.gz	RRGGTOIMLLQVAU-LDADJPATSA-N	-1	0	484.936	5.205	50	30		JKEARM
COc1c(Cl)cc(Cl)cc1/C=C1\S/C(=N/c2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000002167870	554075853	/nfs/dbraw/zinc/07/58/53/554075853.db2.gz	RAORWUUGLRJOBT-SEHWPMIYSA-N	-1	0	471.749	5.587	50	30		JKEARM
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)cc(Cl)c3[O-])C(=O)N2C)cc1	ZINC000002167561	554075861	/nfs/dbraw/zinc/07/58/61/554075861.db2.gz	AMCJLFVXKHWLTK-UJJGPDFLSA-N	-1	0	495.782	5.219	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1	ZINC000002186826	554083512	/nfs/dbraw/zinc/08/35/12/554083512.db2.gz	JAUBSRHJUJJEPL-MUUNZHRXSA-N	-1	0	497.978	7.761	50	30		JKEARM
CCOc1ccc2nc(/N=C/c3cc(Br)cc(Br)c3[O-])sc2c1	ZINC000002278130	554130033	/nfs/dbraw/zinc/13/00/33/554130033.db2.gz	XFHXWJLIBXVRJE-UFWORHAWSA-N	-1	0	456.159	5.676	50	30		JKEARM
[O-]c1c(Br)cc2oc3c(c2c1/C=N/c1ccccc1I)CCCC3	ZINC000002293844	554136882	/nfs/dbraw/zinc/13/68/82/554136882.db2.gz	WZMRRIYOKSENQV-LSHDLFTRSA-N	-1	0	496.142	6.135	50	30		JKEARM
CCCCCn1c([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3nc21	ZINC000002308220	554142602	/nfs/dbraw/zinc/14/26/02/554142602.db2.gz	BVZYWQTUZHQRMZ-UHFFFAOYSA-N	-1	0	453.955	5.101	50	30		JKEARM
COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc1OCc1ccccc1	ZINC000002329538	554150799	/nfs/dbraw/zinc/15/07/99/554150799.db2.gz	VOWSVAKPALKBJF-OGLMXYFKSA-N	-1	0	472.614	6.375	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2	ZINC000002409475	554190956	/nfs/dbraw/zinc/19/09/56/554190956.db2.gz	XTOQXYWRADJNRV-UHFFFAOYSA-N	-1	0	475.458	5.480	50	30		JKEARM
O=C([O-])c1ccc(COc2ccc(Cl)cc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1	ZINC000002486818	554226769	/nfs/dbraw/zinc/22/67/69/554226769.db2.gz	SKWKVFHKVIWAQW-UHFFFAOYSA-N	-1	0	478.928	5.745	50	30		JKEARM
O=c1oc2ccccc2cc1-c1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1	ZINC000002843233	554374325	/nfs/dbraw/zinc/37/43/25/554374325.db2.gz	FONZSSYKBQTONS-BRJLIKDPSA-N	-1	0	454.707	6.332	50	30		JKEARM
Cc1ccc(S(=O)(=O)[N-]c2c(C#N)c3nc4ccccc4nc3n2[C@H](C)c2ccccc2)cc1	ZINC000006101677	554505380	/nfs/dbraw/zinc/50/53/80/554505380.db2.gz	RTTVWSABKDOCDY-GOSISDBHSA-N	-1	0	467.554	5.175	50	30		JKEARM
CCOc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Br)c1[O-]	ZINC000006600356	554555267	/nfs/dbraw/zinc/55/52/67/554555267.db2.gz	WKSHJHCAEWRSAV-MUFRIFMGSA-N	-1	0	487.353	7.103	50	30		JKEARM
COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N\c1ccccc1	ZINC000008400586	554575772	/nfs/dbraw/zinc/57/57/72/554575772.db2.gz	BLYOIVXXTIAFFL-QPVYCHHJSA-N	-1	0	482.945	5.549	50	30	in-vitro	JKEARM
Cc1ccc2oc(-c3ccc(/N=C/c4cccc(I)c4)cc3[O-])nc2c1	ZINC000008427290	554582482	/nfs/dbraw/zinc/58/24/82/554582482.db2.gz	AAUSJSQVCGLIOG-FSJBWODESA-N	-1	0	454.267	5.864	50	30		JKEARM
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc(C(=O)[O-])c2)o1	ZINC000008444183	554593651	/nfs/dbraw/zinc/59/36/51/554593651.db2.gz	HSLLPSOCYMZCNM-MHZLTWQESA-N	-1	0	484.552	6.198	50	30		JKEARM
CCCCCCCCCCCCCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCCC3)c(F)c21	ZINC000008445185	554594633	/nfs/dbraw/zinc/59/46/33/554594633.db2.gz	GSXSODUZOMEZFK-UHFFFAOYSA-N	-1	0	490.635	7.279	50	30		JKEARM
COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc(C(=O)[O-])cc3)c2C#N)cc1	ZINC000008448527	554595591	/nfs/dbraw/zinc/59/55/91/554595591.db2.gz	LAKQOQCKGRXHND-UHFFFAOYSA-N	-1	0	452.535	6.286	50	30		JKEARM
N#Cc1c(S[C@H](C(=O)[O-])c2ccccc2)nc(-c2ccc(Br)cc2)cc1C(F)(F)F	ZINC000008451085	554597015	/nfs/dbraw/zinc/59/70/15/554597015.db2.gz	WWMBEHFXPLFIKW-SFHVURJKSA-N	-1	0	493.304	6.320	50	30		JKEARM
COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)[O-]	ZINC000008454227	554599586	/nfs/dbraw/zinc/59/95/86/554599586.db2.gz	ULNOGPXKLLJDTC-XBEKUHTFSA-N	-1	0	480.586	5.341	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000008738324	554639790	/nfs/dbraw/zinc/63/97/90/554639790.db2.gz	NNJHEUKKTSZQQV-FQEVSTJZSA-N	-1	0	494.569	5.436	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008739853	554641576	/nfs/dbraw/zinc/64/15/76/554641576.db2.gz	XQXIEEDXROCDCM-GOSISDBHSA-N	-1	0	490.368	5.335	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3OC)sc2c1	ZINC000008740859	554642882	/nfs/dbraw/zinc/64/28/82/554642882.db2.gz	GPNRGGMHBFQCTM-NRFANRHFSA-N	-1	0	460.511	5.243	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008741082	554643492	/nfs/dbraw/zinc/64/34/92/554643492.db2.gz	NGYRPAMFBRKLDS-HXUWFJFHSA-N	-1	0	464.930	5.888	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1	ZINC000008744083	554647144	/nfs/dbraw/zinc/64/71/44/554647144.db2.gz	AFGCDSNVWBJVJI-NRFANRHFSA-N	-1	0	488.521	5.021	50	30		JKEARM
CC1(C)[C@@H](OCO)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2C3=C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000008762103	554661621	/nfs/dbraw/zinc/66/16/21/554661621.db2.gz	YUPJVLIAKAOESJ-MKLOSFNMSA-N	-1	0	498.704	6.307	50	30	biogenic	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	ZINC000008762249	554661881	/nfs/dbraw/zinc/66/18/81/554661881.db2.gz	SLJTWDNVZKIDAU-CTNDUBLPSA-N	-1	0	454.695	7.298	50	30	biogenic	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000008762246	554661918	/nfs/dbraw/zinc/66/19/18/554661918.db2.gz	SLJTWDNVZKIDAU-SVAFSPIFSA-N	-1	0	454.695	7.298	50	30	biogenic,in-vitro	JKEARM
C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(Cl)c2)nc1C	ZINC000008779368	554676739	/nfs/dbraw/zinc/67/67/39/554676739.db2.gz	ZRFYZTNXNBEMHM-IBGZPJMESA-N	-1	0	494.956	5.231	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1	ZINC000008816702	554698759	/nfs/dbraw/zinc/69/87/59/554698759.db2.gz	IFOVDBTUQBZZSQ-FQEVSTJZSA-N	-1	0	475.482	5.197	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008816855	554698991	/nfs/dbraw/zinc/69/89/91/554698991.db2.gz	NMXIUSGRLXTBPG-IBGZPJMESA-N	-1	0	466.902	5.334	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000008817032	554699536	/nfs/dbraw/zinc/69/95/36/554699536.db2.gz	TXXAPMZIVHGFTQ-NRFANRHFSA-N	-1	0	489.484	5.435	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000008817769	554700831	/nfs/dbraw/zinc/70/08/31/554700831.db2.gz	GVIKTKUOYDSPKE-INIZCTEOSA-N	-1	0	475.751	5.342	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccccc3F)sc2c1	ZINC000008818033	554701576	/nfs/dbraw/zinc/70/15/76/554701576.db2.gz	OZAQKSIVTDJJDD-HXUWFJFHSA-N	-1	0	480.542	5.679	50	30		JKEARM
Cc1cccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])cc3)nc21	ZINC000008826588	554716320	/nfs/dbraw/zinc/71/63/20/554716320.db2.gz	XBRULDQEPRAPQL-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000008827782	554717888	/nfs/dbraw/zinc/71/78/88/554717888.db2.gz	RSLYGUFSUVGFFP-HXUWFJFHSA-N	-1	0	469.280	5.819	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccc(Br)c2)no1	ZINC000008827777	554717938	/nfs/dbraw/zinc/71/79/38/554717938.db2.gz	HCGAVPSFKRXFFM-HXUWFJFHSA-N	-1	0	479.286	5.275	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000008837333	554738111	/nfs/dbraw/zinc/73/81/11/554738111.db2.gz	KSIPCGKLGHAQAK-IBGZPJMESA-N	-1	0	466.515	5.288	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000008837332	554738141	/nfs/dbraw/zinc/73/81/41/554738141.db2.gz	KSIPCGKLGHAQAK-LJQANCHMSA-N	-1	0	466.515	5.288	50	30		JKEARM
Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccnc3)cc2)c1	ZINC000008845598	554743321	/nfs/dbraw/zinc/74/33/21/554743321.db2.gz	LKWQWMQLVMFVAY-HSZRJFAPSA-N	-1	0	483.549	5.208	50	30		JKEARM
Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(O)cc2)cc1Br	ZINC000008846448	554744899	/nfs/dbraw/zinc/74/48/99/554744899.db2.gz	HJZBUUAHBOTMLP-OAQYLSRUSA-N	-1	0	498.760	5.899	50	30		JKEARM
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O[C@@H](C)C(=O)[O-]	ZINC000008854721	554750296	/nfs/dbraw/zinc/75/02/96/554750296.db2.gz	MVQJAKADNXIHCW-OQRWROFFSA-N	-1	0	471.553	6.010	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc(Cl)cc1	ZINC000008892355	554780638	/nfs/dbraw/zinc/78/06/38/554780638.db2.gz	FTVMJBCKYJMMNJ-HXUWFJFHSA-N	-1	0	452.825	5.170	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000008894258	554783348	/nfs/dbraw/zinc/78/33/48/554783348.db2.gz	XVSCYWGVVYWNQM-FQEVSTJZSA-N	-1	0	475.482	5.143	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000008894648	554783889	/nfs/dbraw/zinc/78/38/89/554783889.db2.gz	YQSQGGMBXDGGMK-OAQYLSRUSA-N	-1	0	489.509	5.451	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Br)cc2)no1	ZINC000008894814	554784271	/nfs/dbraw/zinc/78/42/71/554784271.db2.gz	TYDQMNOZCYDQGH-NRFANRHFSA-N	-1	0	497.345	5.316	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008894842	554784294	/nfs/dbraw/zinc/78/42/94/554784294.db2.gz	BWYQDIIYUCYMBS-NRFANRHFSA-N	-1	0	485.323	5.638	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000008900622	554793120	/nfs/dbraw/zinc/79/31/20/554793120.db2.gz	KMEDKXMWOJMEGZ-GOSISDBHSA-N	-1	0	477.344	5.989	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccccc3F)sc2c1	ZINC000008902375	554796345	/nfs/dbraw/zinc/79/63/45/554796345.db2.gz	GWMVAMCRSXXMCP-OAQYLSRUSA-N	-1	0	478.501	5.518	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008915065	554808065	/nfs/dbraw/zinc/80/80/65/554808065.db2.gz	XZKAWLQGKHBWAJ-HXUWFJFHSA-N	-1	0	480.998	6.357	50	30		JKEARM
CCc1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4[O-])c3)nc2c1	ZINC000008916110	554810271	/nfs/dbraw/zinc/81/02/71/554810271.db2.gz	RYXGNKIZSXFEIZ-BRJLIKDPSA-N	-1	0	455.739	6.929	50	30		JKEARM
C=CCSc1ncc(Cl)c(C(=O)[N-]c2c3ccccc3oc2C(=O)Nc2ccc(C)cc2)n1	ZINC000008916260	554810514	/nfs/dbraw/zinc/81/05/14/554810514.db2.gz	TZWFNSRYTMUUAB-UHFFFAOYSA-N	-1	0	478.961	5.967	50	30		JKEARM
C=CCSc1ncc(Cl)c(C(=O)[N-]c2c3ccccc3oc2C(=O)Nc2ccc(OC)cc2)n1	ZINC000008916162	554810550	/nfs/dbraw/zinc/81/05/50/554810550.db2.gz	KOOKKYIIJQEJBR-UHFFFAOYSA-N	-1	0	494.960	5.668	50	30		JKEARM
Cc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000008920689	554817313	/nfs/dbraw/zinc/81/73/13/554817313.db2.gz	LDYMKOREURJQJX-OAQYLSRUSA-N	-1	0	462.477	5.666	50	30		JKEARM
O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2ccccc2I)c1[O-])CCCC3	ZINC000008920766	554817709	/nfs/dbraw/zinc/81/77/09/554817709.db2.gz	FRZTZTBGPANRGX-UFFVCSGVSA-N	-1	0	462.243	5.281	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1	ZINC000008921481	554818372	/nfs/dbraw/zinc/81/83/72/554818372.db2.gz	HHTWFBDPKGSUDI-JOCHJYFZSA-N	-1	0	464.880	5.220	50	30		JKEARM
Cc1ccccc1-c1nc2cc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])ccc2o1	ZINC000008935008	554829596	/nfs/dbraw/zinc/82/95/96/554829596.db2.gz	QCTPPYKWLVBESK-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000008973556	554844475	/nfs/dbraw/zinc/84/44/75/554844475.db2.gz	MGKIXJCGVXOGEI-LJQANCHMSA-N	-1	0	477.523	5.357	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000008973383	554844565	/nfs/dbraw/zinc/84/45/65/554844565.db2.gz	LUJGTLQZVMKGHA-IBGZPJMESA-N	-1	0	493.522	5.058	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000008973642	554844950	/nfs/dbraw/zinc/84/49/50/554844950.db2.gz	BJDLFNXCNIAJRV-OAQYLSRUSA-N	-1	0	478.932	6.180	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1	ZINC000008974045	554845532	/nfs/dbraw/zinc/84/55/32/554845532.db2.gz	IFOVDBTUQBZZSQ-HXUWFJFHSA-N	-1	0	475.482	5.197	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000008980892	554846842	/nfs/dbraw/zinc/84/68/42/554846842.db2.gz	CDUQRYYYQUBOGP-FQEVSTJZSA-N	-1	0	480.929	5.724	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(OC)cc3)sc2c1	ZINC000008987900	554850399	/nfs/dbraw/zinc/85/03/99/554850399.db2.gz	XBOLZBYSHNEOON-JOCHJYFZSA-N	-1	0	490.537	5.388	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1	ZINC000008988326	554850931	/nfs/dbraw/zinc/85/09/31/554850931.db2.gz	FTNDVMYVJMBGAE-FQEVSTJZSA-N	-1	0	464.930	5.942	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)no1	ZINC000008996629	554857561	/nfs/dbraw/zinc/85/75/61/554857561.db2.gz	XHCPLIAVKNPHKP-GOSISDBHSA-N	-1	0	473.710	5.182	50	30		JKEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000008996711	554857568	/nfs/dbraw/zinc/85/75/68/554857568.db2.gz	JYJCMDZFJPCSLP-HXUWFJFHSA-N	-1	0	494.544	5.284	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(OC)c3OC)sc2c1	ZINC000008996871	554858397	/nfs/dbraw/zinc/85/83/97/554858397.db2.gz	LJOALBWPUWLQIN-OAQYLSRUSA-N	-1	0	490.537	5.252	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000008997027	554858572	/nfs/dbraw/zinc/85/85/72/554858572.db2.gz	FHHMBBAAUGGISM-NRFANRHFSA-N	-1	0	495.329	5.093	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(F)cc1	ZINC000009008163	554862509	/nfs/dbraw/zinc/86/25/09/554862509.db2.gz	AGHYMBPVZUWZBG-FQEVSTJZSA-N	-1	0	493.447	5.266	50	30		JKEARM
COc1cc(/C=N/c2ccc(Br)cc2)c(Br)c(Br)c1[O-]	ZINC000009262754	555037475	/nfs/dbraw/zinc/03/74/75/555037475.db2.gz	HPTZFYLIQNELOB-CNHKJKLMSA-N	-1	0	463.951	5.439	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cccc(C(C)=O)c4)c3=O)n2)cc1	ZINC000009425579	555190313	/nfs/dbraw/zinc/19/03/13/555190313.db2.gz	DASRYUBWMWJVPX-QCWLDUFUSA-N	-1	0	495.564	5.240	50	30		JKEARM
Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1	ZINC000009660167	555363909	/nfs/dbraw/zinc/36/39/09/555363909.db2.gz	QUIBBVXXNZGAQO-WTTGCPTKSA-N	-1	0	458.539	5.263	50	30		JKEARM
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1[O-]	ZINC000013477943	555403121	/nfs/dbraw/zinc/40/31/21/555403121.db2.gz	GRZTXKQFQQJZKX-FOKLQQMPSA-N	-1	0	468.263	5.630	50	30		JKEARM
CCOCCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(Br)c2)S/C1=N\c1ccccc1	ZINC000009720654	555452573	/nfs/dbraw/zinc/45/25/73/555452573.db2.gz	DLBWNMCRKRYEAH-NSMLSGJHSA-N	-1	0	481.799	5.449	50	30		JKEARM
O=c1c(C=[NH+][N-]c2nc3ccccc3s2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000013536598	555488741	/nfs/dbraw/zinc/48/87/41/555488741.db2.gz	SXZIARVIDUHBSX-NUGSKGIGSA-N	-1	0	460.466	5.262	50	30		JKEARM
O=C([O-])c1ccc(COc2ccc(/C=C3/S/C(=N\c4cccc(Cl)c4Cl)NC3=O)cc2)cc1	ZINC000013546481	555490028	/nfs/dbraw/zinc/49/00/28/555490028.db2.gz	BHLWPXDYPYNKJS-UDWIEESQSA-N	-1	0	499.375	6.162	50	30		JKEARM
O=C([O-])c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)c1	ZINC000013549061	555490787	/nfs/dbraw/zinc/49/07/87/555490787.db2.gz	UNKOTLVVPGXMCS-NKXCCORXSA-N	-1	0	466.518	6.453	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000013571532	555509901	/nfs/dbraw/zinc/50/99/01/555509901.db2.gz	CRWFXKSVVPESAR-NRFANRHFSA-N	-1	0	462.502	5.682	50	30		JKEARM
O=C1C=CC(=[NH+][N-]c2cccc(Cl)c2)C=C1C=Nc1ccc(-c2nc3ccccc3s2)c([O-])c1	ZINC000013574324	555512853	/nfs/dbraw/zinc/51/28/53/555512853.db2.gz	DWJLSDRDDBRYSI-PDUDLSLDSA-N	-1	0	484.968	8.194	50	30		JKEARM
CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1Cl	ZINC000019890686	555530196	/nfs/dbraw/zinc/53/01/96/555530196.db2.gz	RGAPCEQARGKLJZ-UHFFFAOYSA-N	-1	0	486.008	5.509	50	30		JKEARM
Cc1ccc(COc2ccc(C3C4=C(CCCC4=O)N(CC(=O)[O-])C4=C3C(=O)CCC4)cc2)cc1	ZINC000019913907	555539441	/nfs/dbraw/zinc/53/94/41/555539441.db2.gz	RBSGGDROWVYCDG-UHFFFAOYSA-N	-1	0	471.553	5.072	50	30		JKEARM
COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C(C)(C)C)on2)c1	ZINC000019925504	555540915	/nfs/dbraw/zinc/54/09/15/555540915.db2.gz	DUOLSYBZCGAJGA-JOCHJYFZSA-N	-1	0	496.947	5.426	50	30		JKEARM
Cc1cc(N=NCc2ccccc2)nc(-c2cc(Br)cc(Br)c2[O-])n1	ZINC000013645853	555550560	/nfs/dbraw/zinc/55/05/60/555550560.db2.gz	UXLORVNUOIVCSE-UFFVCSGVSA-N	-1	0	462.145	5.129	50	30		JKEARM
O=C([O-])c1ccc([N-][NH+]=Cc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)cc1	ZINC000013759624	555612524	/nfs/dbraw/zinc/61/25/24/555612524.db2.gz	HSZSFIHFYNHROH-AWUWXFTQSA-N	-1	0	460.537	6.187	50	30		JKEARM
O=C([O-])c1ccc([N-][NH+]=Cc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)cc1	ZINC000013759625	555612555	/nfs/dbraw/zinc/61/25/55/555612555.db2.gz	HSZSFIHFYNHROH-LUJVFJMUSA-N	-1	0	460.537	6.187	50	30		JKEARM
CC1(C)CC2=C(C(=O)C1)[C@]([N-]c1nc3ccccc3s1)(C(F)(F)F)C(=O)N2c1ccccc1	ZINC000020069741	555626563	/nfs/dbraw/zinc/62/65/63/555626563.db2.gz	UJTCTFJPIIVVQQ-HSZRJFAPSA-N	-1	0	471.504	5.699	50	30		JKEARM
CCCCN1C(=O)[C@]([N-]c2nc3ccccc3s2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	ZINC000020069636	555626602	/nfs/dbraw/zinc/62/66/02/555626602.db2.gz	LWUYKWPZUBGPPA-NRFANRHFSA-N	-1	0	451.514	5.295	50	30		JKEARM
CC1(C)CC2=C(C(=O)C1)[C@]([N-]c1nc3ccccc3s1)(C(F)(F)F)C(=O)N2Cc1ccco1	ZINC000020069644	555626618	/nfs/dbraw/zinc/62/66/18/555626618.db2.gz	GZFQORNMDBTKJU-JOCHJYFZSA-N	-1	0	475.492	5.288	50	30		JKEARM
COCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)S/C1=N/c1ccccc1	ZINC000013881036	555639359	/nfs/dbraw/zinc/63/93/59/555639359.db2.gz	XWTCUJLIEBUITR-ZBNITPKASA-N	-1	0	462.527	5.204	50	30		JKEARM
CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)S2)cc1	ZINC000013881104	555639570	/nfs/dbraw/zinc/63/95/70/555639570.db2.gz	OTFMEJCAOVUIIV-NDENLUEZSA-N	-1	0	452.919	5.752	50	30		JKEARM
O=C([O-])c1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1	ZINC000013915240	555647039	/nfs/dbraw/zinc/64/70/39/555647039.db2.gz	BIAANBRJILOHSY-WOJGMQOQSA-N	-1	0	469.316	5.299	50	30		JKEARM
CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F	ZINC000014115100	555691887	/nfs/dbraw/zinc/69/18/87/555691887.db2.gz	KYQNYMXQHLMADB-UHFFFAOYSA-N	-1	0	492.632	6.967	50	30	in-vivo	JKEARM
CC(C)(C)c1ccc(Oc2ccc(/C=C(\C(=O)C(=O)[O-])c3ccc4ccccc4n3)cc2[N+](=O)[O-])cc1	ZINC000014360337	555799029	/nfs/dbraw/zinc/79/90/29/555799029.db2.gz	ZJLPIOAZSRVDDS-JWGURIENSA-N	-1	0	496.519	6.427	50	30		JKEARM
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O	ZINC000015008777	555853060	/nfs/dbraw/zinc/85/30/60/555853060.db2.gz	WJBLIZMJWDHMFX-KEBDBYFISA-N	-1	0	464.886	5.406	50	30		JKEARM
CC(C)(C)c1ccc(-c2nc(SCc3ccc(Br)cc3)[n-]c(=O)c2C#N)cc1	ZINC000015859787	556031021	/nfs/dbraw/zinc/03/10/21/556031021.db2.gz	NLVCVQFWBUQJPT-UHFFFAOYSA-N	-1	0	454.393	6.073	50	30		JKEARM
Cc1c(Cl)cccc1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1	ZINC000015859821	556031438	/nfs/dbraw/zinc/03/14/38/556031438.db2.gz	PQJGJTWFXMOVPS-LBPRGKRZSA-N	-1	0	459.358	5.455	50	30		JKEARM
Cc1ccc(NC(=O)c2cc3ccc([O-])cc3o/c2=N\c2sc3c(c2C#N)CCCC3)cc1	ZINC000015931364	556070414	/nfs/dbraw/zinc/07/04/14/556070414.db2.gz	SIXPEVLBSIHLSS-GNVQSUKOSA-N	-1	0	455.539	5.744	50	30		JKEARM
N#Cc1c(=O)[n-]c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc1-c1ccccc1	ZINC000015985393	556100656	/nfs/dbraw/zinc/10/06/56/556100656.db2.gz	WZFYTSXHTCQNFK-UHFFFAOYSA-N	-1	0	468.563	5.642	50	30		JKEARM
C=CCn1c(C)c(-c2ccc(Cl)cc2)nc1[N-]S(=O)(=O)c1ccc(Br)cc1	ZINC000016512112	556141825	/nfs/dbraw/zinc/14/18/25/556141825.db2.gz	KJBPFVLJBLJRLY-UHFFFAOYSA-N	-1	0	466.788	5.261	50	30		JKEARM
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@@H](C(=O)[O-])c3ccccc3)n2)cc1OC	ZINC000012952736	556160766	/nfs/dbraw/zinc/16/07/66/556160766.db2.gz	OJDHSENKCJMDKB-HXUWFJFHSA-N	-1	0	474.460	5.574	50	30		JKEARM
CCC(=Nc1cc(Cl)ccc1O)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000017147194	556226394	/nfs/dbraw/zinc/22/63/94/556226394.db2.gz	XPPFAUKUJLBRAS-OPEKNORGSA-N	-1	0	466.872	6.096	50	30		JKEARM
COc1cc(Br)cc(/C=N/c2ccc(-c3nc4ccc(C)cc4o3)c([O-])c2)c1O	ZINC000017206894	556240683	/nfs/dbraw/zinc/24/06/83/556240683.db2.gz	ITDWOSOUPVNZKQ-BHGWPJFGSA-N	-1	0	453.292	5.736	50	30		JKEARM
CCCCCCCCCC(=O)N1c2ccccc2NC(=O)[C@H]1CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000017527437	556261761	/nfs/dbraw/zinc/26/17/61/556261761.db2.gz	DEHHKECHTXSQBZ-HSZRJFAPSA-N	-1	0	479.577	5.208	50	30		JKEARM
COc1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)ccc1OCC(=O)[O-]	ZINC000013069164	556265644	/nfs/dbraw/zinc/26/56/44/556265644.db2.gz	USPRTQLOXLSUKJ-ACCUITESSA-N	-1	0	494.503	5.654	50	30		JKEARM
COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)ccc1O	ZINC000017860456	556269139	/nfs/dbraw/zinc/26/91/39/556269139.db2.gz	XUGWQKIGTBOVEZ-OAQYLSRUSA-N	-1	0	492.940	5.447	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N	ZINC000018038201	556278728	/nfs/dbraw/zinc/27/87/28/556278728.db2.gz	ZGUIYSFCQMPNJZ-NHCUHLMSSA-N	-1	0	490.386	5.358	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1cccs1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	ZINC000018198553	556305595	/nfs/dbraw/zinc/30/55/95/556305595.db2.gz	FECYZOVSEGJATI-OYLFLEFRSA-N	-1	0	487.606	5.960	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1ccc(O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000018198793	556305976	/nfs/dbraw/zinc/30/59/76/556305976.db2.gz	LGCYXRNZZPOHFF-SSOJOUAXSA-N	-1	0	497.576	5.604	50	30		JKEARM
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	ZINC000019203131	556333995	/nfs/dbraw/zinc/33/39/95/556333995.db2.gz	MPDGHEJMBKOTSU-YKLVYJNSSA-N	-1	0	470.694	6.413	50	30	endogenous,world	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	ZINC000028538995	556335254	/nfs/dbraw/zinc/33/52/54/556335254.db2.gz	QGJZLNKBHJESQX-ANWMSXLDSA-N	-1	0	456.711	7.090	50	30	biogenic	JKEARM
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	ZINC000256013326	560041991	/nfs/dbraw/zinc/04/19/91/560041991.db2.gz	YIMHGPSYDOGBPI-HHEANXEDSA-N	-1	0	470.694	6.269	50	30	biogenic,in-vitro	JKEARM
CC1(C)[C@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000095099381	560062528	/nfs/dbraw/zinc/06/25/28/560062528.db2.gz	MPDGHEJMBKOTSU-PJADMXAGSA-N	-1	0	470.694	6.413	50	30	biogenic,in-vitro	JKEARM
[O-]c1c(Cl)cc(Cl)cc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1	ZINC000008695506	562954684	/nfs/dbraw/zinc/95/46/84/562954684.db2.gz	ULRYCWLIRBQNFT-DHRITJCHSA-N	-1	0	466.332	5.817	50	30		JKEARM
CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])c2C#N)cc1	ZINC000008454421	569591496	/nfs/dbraw/zinc/59/14/96/569591496.db2.gz	ORXXIQOYLFEABT-IFZYUDKTSA-N	-1	0	450.604	6.494	50	30		JKEARM
CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)c(Cl)c3)cc2)s1	ZINC000008576322	569591924	/nfs/dbraw/zinc/59/19/24/569591924.db2.gz	DHLAJDODXDKKQV-KTKRTIGZSA-N	-1	0	483.402	5.017	50	30		JKEARM
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@H]3c2ccccc2F)cc1	ZINC000008695636	569593686	/nfs/dbraw/zinc/59/36/86/569593686.db2.gz	CAELDANLKUNNJS-WRGVRERRSA-N	-1	0	498.554	5.900	50	30		JKEARM
C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1OCC	ZINC000064795694	569630048	/nfs/dbraw/zinc/63/00/48/569630048.db2.gz	KMGFCKSUJGBGNE-QGZVFWFLSA-N	-1	0	481.957	5.652	50	30		JKEARM
C=CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)ccc1OC	ZINC000064795825	569630055	/nfs/dbraw/zinc/63/00/55/569630055.db2.gz	RZRICENRJQLDHY-INIZCTEOSA-N	-1	0	469.946	5.814	50	30		JKEARM
C#CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)ccc1OC	ZINC000064795828	569630068	/nfs/dbraw/zinc/63/00/68/569630068.db2.gz	IKXNZYDDDNMMQP-INIZCTEOSA-N	-1	0	467.930	5.261	50	30		JKEARM
C=CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)ccc1OC	ZINC000064795826	569630076	/nfs/dbraw/zinc/63/00/76/569630076.db2.gz	RZRICENRJQLDHY-MRXNPFEDSA-N	-1	0	469.946	5.814	50	30		JKEARM
C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1OCC	ZINC000064796063	569630137	/nfs/dbraw/zinc/63/01/37/569630137.db2.gz	QMLLSDPIINUNQE-GOSISDBHSA-N	-1	0	463.555	5.859	50	30		JKEARM
C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(OC)cc1	ZINC000064796748	569630252	/nfs/dbraw/zinc/63/02/52/569630252.db2.gz	PTUXVYWNZKKKBK-QGZVFWFLSA-N	-1	0	465.527	5.169	50	30		JKEARM
C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1OCC	ZINC000064797442	569630365	/nfs/dbraw/zinc/63/03/65/569630365.db2.gz	ADTYQGWUFAEQJE-KRWDZBQOSA-N	-1	0	467.518	5.690	50	30		JKEARM
C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1OCC	ZINC000064797451	569630383	/nfs/dbraw/zinc/63/03/83/569630383.db2.gz	WOYYWYDCJSIKFN-QGZVFWFLSA-N	-1	0	465.502	5.137	50	30		JKEARM
C=CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)ccc1OC	ZINC000064797779	569630526	/nfs/dbraw/zinc/63/05/26/569630526.db2.gz	OWZNMIQVKMSVNO-MRXNPFEDSA-N	-1	0	453.491	5.300	50	30		JKEARM
Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(C(=O)[O-])cc2)cc1C	ZINC000064874271	569641524	/nfs/dbraw/zinc/64/15/24/569641524.db2.gz	PRBDJEVDFOQSFX-DEOSSOPVSA-N	-1	0	484.556	5.109	50	30		JKEARM
C=CCCCCCC[C@@](CCCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000085221266	569709723	/nfs/dbraw/zinc/70/97/23/569709723.db2.gz	RIXPIEWIUCWNTP-SSEXGKCCSA-N	-1	0	475.629	7.231	50	30		JKEARM
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	ZINC000095671238	569728461	/nfs/dbraw/zinc/72/84/61/569728461.db2.gz	QDGYPYFSHOUVLE-UHFFFAOYSA-N	-1	0	480.526	5.350	50	30		JKEARM
CCCCCCCCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000095698408	569728589	/nfs/dbraw/zinc/72/85/89/569728589.db2.gz	IVGHFZFNWWDVLX-MHZLTWQESA-N	-1	0	465.634	7.289	50	30		JKEARM
Cc1ccc(C(=O)NC([N-]c2ccc(Cl)cc2C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	ZINC000095742820	569728714	/nfs/dbraw/zinc/72/87/14/569728714.db2.gz	AHMLMNMLLLHTGU-UHFFFAOYSA-N	-1	0	478.742	6.330	50	30		JKEARM
CC(=Nc1cc(Cl)ccc1O)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000096026163	569731965	/nfs/dbraw/zinc/73/19/65/569731965.db2.gz	KFQYFYCHGIKLOS-PGGKNCGUSA-N	-1	0	452.845	5.294	50	30		JKEARM
C=C(C)COc1ccc([C@H](CC(=O)OC)c2c([O-])ccc3c2occ(-c2ccc(O)cc2)c3=O)cc1	ZINC000096113956	569733074	/nfs/dbraw/zinc/73/30/74/569733074.db2.gz	QILPNOSZYHWLSF-QHCPKHFHSA-N	-1	0	486.520	5.521	50	30	biogenic	JKEARM
C=C(C)COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1	ZINC000096116075	569735043	/nfs/dbraw/zinc/73/50/43/569735043.db2.gz	IPCSEALPJKCQLB-UHFFFAOYSA-N	-1	0	485.540	6.162	50	30	biogenic	JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3sc(-c4ccccc4)nc3C)[C@H]2c2ccc(Cl)cc2)no1	ZINC000096193764	569737312	/nfs/dbraw/zinc/73/73/12/569737312.db2.gz	SFNKDUDYEHSRFG-HXUWFJFHSA-N	-1	0	491.956	5.851	50	30		JKEARM
CCCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2[O-])S/C1=N/c1ccc(OC)cc1	ZINC000097466914	569745258	/nfs/dbraw/zinc/74/52/58/569745258.db2.gz	RBCDLZMVOOCHAV-PQUPTFKKSA-N	-1	0	481.799	5.831	50	30		JKEARM
CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=N)S1	ZINC000097957785	569747809	/nfs/dbraw/zinc/74/78/09/569747809.db2.gz	RNBLHNGMCCTUFB-NLPPSYTOSA-N	-1	0	464.547	5.624	50	30		JKEARM
CCCCCCCCOP(=O)([N-]S(=O)(=O)c1ccc(Cl)cc1)OCCCCCCCC	ZINC000097982973	569748468	/nfs/dbraw/zinc/74/84/68/569748468.db2.gz	JLKNRXQIUVPEAK-UHFFFAOYSA-N	-1	0	496.050	7.481	50	30		JKEARM
O=C(Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1)c1cc2ccccc2o1	ZINC000098087273	569750632	/nfs/dbraw/zinc/75/06/32/569750632.db2.gz	KQKLKVGCFHOOCP-BRJLIKDPSA-N	-1	0	469.722	6.557	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(Cl)cc4Cl)c3=O)n2)cc1	ZINC000100005408	569751178	/nfs/dbraw/zinc/75/11/78/569751178.db2.gz	UWHJTOBATKHKHE-XIEYBQDHSA-N	-1	0	460.346	5.316	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N	ZINC000100006124	569751277	/nfs/dbraw/zinc/75/12/77/569751277.db2.gz	URNZCJCKIPIAAL-RTWAWAEBSA-N	-1	0	490.386	5.358	50	30		JKEARM
N#CC(C#N)[C@H](c1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1)c1ccccc1	ZINC000100006253	569751301	/nfs/dbraw/zinc/75/13/01/569751301.db2.gz	GKTZEURUUFGISS-JWQCQUIFSA-N	-1	0	473.561	5.624	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N	ZINC000100006206	569751305	/nfs/dbraw/zinc/75/13/05/569751305.db2.gz	IEXJNNDNKAKNEW-LEWJYISDSA-N	-1	0	480.380	5.903	50	30		JKEARM
CCc1ccc(C([O-])=C(C=Nc2ccc(OC)cc2)S(=O)(=O)c2cc(F)ccc2F)cc1	ZINC000100026196	569751452	/nfs/dbraw/zinc/75/14/52/569751452.db2.gz	OSUPOOKMTUYVAW-HAHDFKILSA-N	-1	0	457.498	5.146	50	30		JKEARM
C=CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(Br)c2)S/C1=N/c1ccccc1	ZINC000100074389	569752432	/nfs/dbraw/zinc/75/24/32/569752432.db2.gz	SRRNGDRADCFZFQ-BMIYWVGJSA-N	-1	0	494.208	5.707	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000100149570	569754061	/nfs/dbraw/zinc/75/40/61/569754061.db2.gz	VQAISQJVSMYRBA-JJIBRWJFSA-N	-1	0	475.317	5.216	50	30		JKEARM
CCOc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)N2CC)cc1	ZINC000100259605	569756427	/nfs/dbraw/zinc/75/64/27/569756427.db2.gz	KKTSYKBUXZJRKD-ZQQCWGMFSA-N	-1	0	496.972	6.321	50	30		JKEARM
C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1Cl	ZINC000100261055	569756523	/nfs/dbraw/zinc/75/65/23/569756523.db2.gz	TWHOAFCZAWHGMZ-NSSJTHLCSA-N	-1	0	463.342	5.490	50	30		JKEARM
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCc1ccccc1F	ZINC000100320159	569757353	/nfs/dbraw/zinc/75/73/53/569757353.db2.gz	CCPLKDYCDWFIPE-QDJMWYJCSA-N	-1	0	492.528	5.345	50	30		JKEARM
CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1O	ZINC000100507489	569763211	/nfs/dbraw/zinc/76/32/11/569763211.db2.gz	QKVAIAXJJDOMRX-BRJLIKDPSA-N	-1	0	471.738	6.766	50	30		JKEARM
Cc1c(Cl)cccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1	ZINC000100512207	569763403	/nfs/dbraw/zinc/76/34/03/569763403.db2.gz	YFXGWCLMXRLOOQ-BYNJWEBRSA-N	-1	0	471.973	5.991	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1c(Cl)cccc1Cl	ZINC000100527828	569763913	/nfs/dbraw/zinc/76/39/13/569763913.db2.gz	BAJCBAIYHFECQV-LFVJCYFKSA-N	-1	0	464.765	5.961	50	30		JKEARM
CC(=Nc1ccc(Cl)cc1Cl)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000100700393	569767079	/nfs/dbraw/zinc/76/70/79/569767079.db2.gz	BETYOXJNJZIAOI-YCPBAFNGSA-N	-1	0	471.291	6.242	50	30		JKEARM
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl	ZINC000100693938	569767130	/nfs/dbraw/zinc/76/71/30/569767130.db2.gz	VDKBUQGXJDVARP-QGZVFWFLSA-N	-1	0	482.861	5.234	50	30		JKEARM
CCc1cccc([C@@H](C)CC)c1NC(=O)C(C(C)=O)=C1C(=O)c2ccccc2C([O-])=C1Cl	ZINC000100721915	569767752	/nfs/dbraw/zinc/76/77/52/569767752.db2.gz	NGYBPWUWCBBVPM-XOBRGWDASA-N	-1	0	451.950	5.478	50	30		JKEARM
CCCCCCCCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21	ZINC000100821862	569771459	/nfs/dbraw/zinc/77/14/59/569771459.db2.gz	LIVBQOMIENMBJZ-UHFFFAOYSA-N	-1	0	488.562	5.968	50	30		JKEARM
Cc1ccc(SCc2[n-]n(-c3ccccc3)c(=O)c2N=Nc2cccc(Br)c2)cc1	ZINC000100836422	569771894	/nfs/dbraw/zinc/77/18/94/569771894.db2.gz	CJOSQHQTOLCXLD-XTCLZLMSSA-N	-1	0	479.403	5.721	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1	ZINC000100908842	569775050	/nfs/dbraw/zinc/77/50/50/569775050.db2.gz	FNXJEQANBWIXSM-PMKMQUDQSA-N	-1	0	497.682	6.323	50	30		JKEARM
CCCCCCCCCCCCCCCCCCn1c(C)nc2cc(S(=O)(=O)[O-])ccc21	ZINC000101016242	569779408	/nfs/dbraw/zinc/77/94/08/569779408.db2.gz	BCYWFAMOZYGSRE-UHFFFAOYSA-N	-1	0	464.716	7.853	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccccc1I	ZINC000101055335	569780632	/nfs/dbraw/zinc/78/06/32/569780632.db2.gz	DXHWGJKBQTUTCN-REZTVBANSA-N	-1	0	480.925	5.272	50	30		JKEARM
O=c1[nH]c2c(-c3nc(-c4ccc(Br)cc4)cs3)c([O-])cn2c2sc3c(c21)CCCC3	ZINC000101062422	569780788	/nfs/dbraw/zinc/78/07/88/569780788.db2.gz	YDWZCCRIZNXCAZ-UHFFFAOYSA-N	-1	0	498.427	5.014	50	30		JKEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000101069778	569781003	/nfs/dbraw/zinc/78/10/03/569781003.db2.gz	XXOVQKBRZKGORG-JBCNATCCSA-N	-1	0	492.325	5.082	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Br)cc2)sc1C	ZINC000101069995	569781070	/nfs/dbraw/zinc/78/10/70/569781070.db2.gz	PDIDYEXYURGWFM-UYTDBDHRSA-N	-1	0	475.389	5.210	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000101069804	569781114	/nfs/dbraw/zinc/78/11/14/569781114.db2.gz	KZBIZKZWGMAARX-YDJIHCHBSA-N	-1	0	486.724	5.868	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(Br)cc2)no1	ZINC000101072970	569781373	/nfs/dbraw/zinc/78/13/73/569781373.db2.gz	DWNDGPYZIOCTJP-YDJIHCHBSA-N	-1	0	479.286	5.118	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc(Br)c2)no1	ZINC000101100197	569782715	/nfs/dbraw/zinc/78/27/15/569782715.db2.gz	OSDSMGHRJUEMTM-GHNGSUTGSA-N	-1	0	473.710	5.025	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCSC)C(=O)[O-])C2=O)cc1	ZINC000101122801	569783554	/nfs/dbraw/zinc/78/35/54/569783554.db2.gz	XIIZGDFYPLQGGI-MPSQLMGGSA-N	-1	0	481.705	5.833	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1OC	ZINC000101124630	569783700	/nfs/dbraw/zinc/78/37/00/569783700.db2.gz	WYYKLDJVHFLYDH-CAPFRKAQSA-N	-1	0	465.637	5.501	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1	ZINC000101287784	569789698	/nfs/dbraw/zinc/78/96/98/569789698.db2.gz	GOEYGMFZKAXBHJ-WOOAAIBNSA-N	-1	0	497.370	5.097	50	30		JKEARM
C=CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000101294476	569790104	/nfs/dbraw/zinc/79/01/04/569790104.db2.gz	XNYJHIDKSMVMRK-ZHHPLPSFSA-N	-1	0	486.549	5.643	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(C(=O)c2ccccc2)cc1	ZINC000101472933	569799008	/nfs/dbraw/zinc/79/90/08/569799008.db2.gz	IOXPDVPFVQXQOZ-JJKYIXSRSA-N	-1	0	499.983	5.885	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)C1=C(O)C=Cc1ccccc1	ZINC000102438136	569813090	/nfs/dbraw/zinc/81/30/90/569813090.db2.gz	SWETWLIZSGTZEL-DLURUVICSA-N	-1	0	467.418	6.027	50	30		JKEARM
Cc1ccc(OCCCC(=O)[N-]S(=O)(=O)c2cc(Br)ccc2Br)cc1	ZINC000040129662	569817009	/nfs/dbraw/zinc/81/70/09/569817009.db2.gz	ROMQNQVBOOLNNC-UHFFFAOYSA-N	-1	0	491.201	5.024	50	30		JKEARM
CCN(c1ccccc1)S(=O)(=O)c1ccc(C([O-])=C(C#N)c2nc3ccccc3s2)cc1	ZINC000040162320	569822946	/nfs/dbraw/zinc/82/29/46/569822946.db2.gz	RVQXDQHOIZEEKF-FQEVSTJZSA-N	-1	0	461.568	5.002	50	30		JKEARM
CCCCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102856634	569824509	/nfs/dbraw/zinc/82/45/09/569824509.db2.gz	GSLRLYVRLARILY-MOBKVPTQSA-N	-1	0	466.921	5.442	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1	ZINC000102857082	569824594	/nfs/dbraw/zinc/82/45/94/569824594.db2.gz	CNZYHNZFJCYFSU-HOGKFDNTSA-N	-1	0	490.968	5.975	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000102856676	569824633	/nfs/dbraw/zinc/82/46/33/569824633.db2.gz	KIRMDESYXJYTJF-LFVOPCPISA-N	-1	0	477.523	5.201	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(F)cc1	ZINC000102862745	569825194	/nfs/dbraw/zinc/82/51/94/569825194.db2.gz	XSNVSQMCSWMBSA-NHFXJNLRSA-N	-1	0	493.447	5.109	50	30		JKEARM
COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1	ZINC000102862709	569825253	/nfs/dbraw/zinc/82/52/53/569825253.db2.gz	QFBUHSNGSWUJBC-BUANBSPESA-N	-1	0	488.540	5.687	50	30		JKEARM
Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)sc1C	ZINC000102862878	569825261	/nfs/dbraw/zinc/82/52/61/569825261.db2.gz	PTGCKALANXVKIV-HOGKFDNTSA-N	-1	0	460.599	5.992	50	30		JKEARM
CCCCCCCCCCCCCCCCCCNC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O	ZINC000102866536	569825870	/nfs/dbraw/zinc/82/58/70/569825870.db2.gz	ILMCAYTYQLWPHU-SHHOIMCASA-N	-1	0	497.724	7.313	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1Cl	ZINC000102873161	569825891	/nfs/dbraw/zinc/82/58/91/569825891.db2.gz	VAASGYQMOOVWJW-WOOAAIBNSA-N	-1	0	472.925	5.187	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000102875988	569826469	/nfs/dbraw/zinc/82/64/69/569826469.db2.gz	CGLHVZYKRDVNFK-WOOAAIBNSA-N	-1	0	469.722	5.124	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccccc3F)sc2c1	ZINC000102928239	569827110	/nfs/dbraw/zinc/82/71/10/569827110.db2.gz	PHVFHRDYEXTVTE-YDJIHCHBSA-N	-1	0	480.542	5.522	50	30		JKEARM
COc1ccccc1[C@@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000102928263	569827147	/nfs/dbraw/zinc/82/71/47/569827147.db2.gz	NCAUUKMCGYIGRE-JBCNATCCSA-N	-1	0	494.931	5.724	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	ZINC000102929986	569828077	/nfs/dbraw/zinc/82/80/77/569828077.db2.gz	XGXZLZCGDGDMAQ-WOOAAIBNSA-N	-1	0	494.569	5.145	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1	ZINC000102930773	569828225	/nfs/dbraw/zinc/82/82/25/569828225.db2.gz	DXYHZMKXNWWEBT-YDJIHCHBSA-N	-1	0	466.440	5.340	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1	ZINC000102931229	569828452	/nfs/dbraw/zinc/82/84/52/569828452.db2.gz	BUDHECPAZSDKEI-MOBKVPTQSA-N	-1	0	493.357	5.259	50	30		JKEARM
COc1cc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C	ZINC000102931587	569828458	/nfs/dbraw/zinc/82/84/58/569828458.db2.gz	GBUYBVSYEODCHW-NXLSWJSLSA-N	-1	0	494.519	5.182	50	30		JKEARM
CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102931714	569828615	/nfs/dbraw/zinc/82/86/15/569828615.db2.gz	YFMXUHMWRLITEH-SBXHHDGASA-N	-1	0	494.519	5.326	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(F)cc1	ZINC000102933256	569829025	/nfs/dbraw/zinc/82/90/25/569829025.db2.gz	LPCIEZPOZKOLHI-YDJIHCHBSA-N	-1	0	493.447	5.109	50	30		JKEARM
CCCCCCCCCCOc1ccc(C([O-])=CC(=O)C2CCC(CCCCCC)CC2)cc1	ZINC000103007359	569831487	/nfs/dbraw/zinc/83/14/87/569831487.db2.gz	NKDRYZFZNAKBPJ-UHFFFAOYSA-N	-1	0	470.738	9.125	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000104105132	569841115	/nfs/dbraw/zinc/84/11/15/569841115.db2.gz	LFYLSCXJLMIIKK-MRJHHRETSA-N	-1	0	482.414	5.548	50	30		JKEARM
CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000104134779	569841860	/nfs/dbraw/zinc/84/18/60/569841860.db2.gz	DELCMMPIHZCZIX-MOBKVPTQSA-N	-1	0	476.872	5.077	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)C1=C(O)C=Cc1ccccc1	ZINC000104149630	569842059	/nfs/dbraw/zinc/84/20/59/569842059.db2.gz	SWETWLIZSGTZEL-XRNAITRYSA-N	-1	0	467.418	6.027	50	30		JKEARM
CCCCCCCCOc1ccc([C@H](CC(=O)OC)C2=C([O-])c3ccccc3C(=O)C2=O)cc1	ZINC000217811552	569881697	/nfs/dbraw/zinc/88/16/97/569881697.db2.gz	BTZRLEVHVFGPST-QHCPKHFHSA-N	-1	0	464.558	5.964	50	30	biogenic	JKEARM
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3c(C(C)=O)c([O-])c4c(C)cc(=O)oc4c32)cc1	ZINC000217985391	569882341	/nfs/dbraw/zinc/88/23/41/569882341.db2.gz	GPNCDDVOLYEKCS-OAQYLSRUSA-N	-1	0	492.568	6.190	50	30	biogenic	JKEARM
C[C@@H]1CCc2c(C#N)c(N=Cc3cc(Br)cc(Br)c3[O-])sc2C1	ZINC000245228671	570055852	/nfs/dbraw/zinc/05/58/52/570055852.db2.gz	BVDSWUURBXTKSL-SECBINFHSA-N	-1	0	454.187	5.726	50	30		JKEARM
O=c1c(N=Nc2cc(Cl)ccc2Cl)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000252460305	570081242	/nfs/dbraw/zinc/08/12/42/570081242.db2.gz	DHBNNAKQRUILNC-UHFFFAOYSA-N	-1	0	454.273	5.121	50	30		JKEARM
CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3ccc(Cl)cc3)c2=O)n1	ZINC000252461752	570081287	/nfs/dbraw/zinc/08/12/87/570081287.db2.gz	NQXFFVFXZWQWBW-UHFFFAOYSA-N	-1	0	482.953	5.221	50	30		JKEARM
O=C([O-])c1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2c(F)cccc2Cl)C4=O)cc1	ZINC000252494297	570081966	/nfs/dbraw/zinc/08/19/66/570081966.db2.gz	NRIPCHBSJKGDBD-ANQVYJHKSA-N	-1	0	464.832	5.235	50	30	biogenic	JKEARM
Oc1c(C=Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cccc1-c1ccccc1	ZINC000252591160	570084059	/nfs/dbraw/zinc/08/40/59/570084059.db2.gz	AYCAUVBBUJHBCK-UHFFFAOYSA-N	-1	0	459.332	7.925	50	30		JKEARM
[O-]c1c(I)cc(I)cc1C=Nc1ccc2ccccc2c1	ZINC000252593883	570084292	/nfs/dbraw/zinc/08/42/92/570084292.db2.gz	BNXBBUPWWYRKNS-UHFFFAOYSA-N	-1	0	499.089	5.505	50	30		JKEARM
Cc1cc(C)cc(N=C2S/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)N2c2cc(C)cc(C)c2)c1	ZINC000252595570	570084427	/nfs/dbraw/zinc/08/44/27/570084427.db2.gz	CCJOXTSATQIIKQ-CQOMQMHKSA-N	-1	0	456.567	6.427	50	30		JKEARM
Cc1cc(C)cc(-c2nc3cc(N=Cc4cc(Br)cc(Cl)c4[O-])ccc3o2)c1	ZINC000252595800	570084531	/nfs/dbraw/zinc/08/45/31/570084531.db2.gz	CDRURIKHPFZRBT-UHFFFAOYSA-N	-1	0	455.739	6.984	50	30		JKEARM
O=C([O-])c1ccc(CN2C(=O)/C(=C/c3c(F)cccc3Cl)SC2=Nc2ccccc2)cc1	ZINC000252599148	570084861	/nfs/dbraw/zinc/08/48/61/570084861.db2.gz	DGNBMGQDROLKAP-DTNFBPRUSA-N	-1	0	466.921	5.982	50	30		JKEARM
CC(=O)N(C)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000252599154	570084864	/nfs/dbraw/zinc/08/48/64/570084864.db2.gz	DGNYRHKCRRLOIZ-UHFFFAOYSA-N	-1	0	494.580	5.012	50	30		JKEARM
CCCCCCCCCCCCCCNc1ccc(N=Nc2ccc(C(=O)[O-])cc2)c2ccccc12	ZINC000252600890	570085065	/nfs/dbraw/zinc/08/50/65/570085065.db2.gz	DVDKZBLQEANXCU-UHFFFAOYSA-N	-1	0	487.688	10.066	50	30		JKEARM
Cc1ccc2nc(-c3ccc(C)c(N=Cc4cc([N+](=O)[O-])cc(Br)c4[O-])c3)oc2c1	ZINC000252604178	570085355	/nfs/dbraw/zinc/08/53/55/570085355.db2.gz	FXTQYMFGJKBRTC-UHFFFAOYSA-N	-1	0	466.291	6.239	50	30		JKEARM
CCCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(Cl)c2)SC1=Nc1ccc(OCC)cc1	ZINC000252603684	570085394	/nfs/dbraw/zinc/08/53/94/570085394.db2.gz	FSXYPVNUOJXXSE-YIFJCWOOSA-N	-1	0	451.375	6.112	50	30		JKEARM
CCOc1ccc(-c2nc3cc(N=Cc4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3o2)cc1	ZINC000252605364	570085483	/nfs/dbraw/zinc/08/54/83/570085483.db2.gz	GJSHYDAZIOMTMD-UHFFFAOYSA-N	-1	0	482.290	6.020	50	30		JKEARM
CN1C(=O)/C(=C\c2ccccc2OCc2ccccc2F)SC1=Nc1cccc(C(=O)[O-])c1	ZINC000252605622	570085516	/nfs/dbraw/zinc/08/55/16/570085516.db2.gz	GKUPUYZLBVAUIR-KFEXUMGBSA-N	-1	0	462.502	5.337	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000252605859	570085543	/nfs/dbraw/zinc/08/55/43/570085543.db2.gz	GNNQKVAWXXOVNI-UHFFFAOYSA-N	-1	0	499.270	5.029	50	30		JKEARM
CC(C)N1C(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2)SC1=Nc1ccccc1	ZINC000252606534	570085635	/nfs/dbraw/zinc/08/56/35/570085635.db2.gz	GTDQASNLWZTGIS-FIMHLPJISA-N	-1	0	496.224	5.930	50	30		JKEARM
Cc1ccc(C)c(N=C2S/C(=C/c3cc(Cl)cc(Cl)c3[O-])C(=O)N2c2cc(C)ccc2C)c1	ZINC000252610032	570085962	/nfs/dbraw/zinc/08/59/62/570085962.db2.gz	HYFACHLFILXJAF-JXGGTYHWSA-N	-1	0	497.447	7.741	50	30		JKEARM
Cc1ccc(C)c(N=C2S/C(=C\c3cc(Cl)cc(Cl)c3[O-])C(=O)N2c2cc(C)ccc2C)c1	ZINC000252610031	570085985	/nfs/dbraw/zinc/08/59/85/570085985.db2.gz	HYFACHLFILXJAF-BNQJDPEQSA-N	-1	0	497.447	7.741	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1C=Nc1ccc2oc(-c3ccc(F)cc3)nc2c1	ZINC000252615825	570086577	/nfs/dbraw/zinc/08/65/77/570086577.db2.gz	JVMJCDGFPZDTSQ-UHFFFAOYSA-N	-1	0	490.126	6.615	50	30		JKEARM
O=C1/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])SC(=Nc2ccccc2)N1c1ccccc1	ZINC000252617556	570086710	/nfs/dbraw/zinc/08/67/10/570086710.db2.gz	KVMFLRITPRBMQY-VLTWACRQSA-N	-1	0	496.342	5.872	50	30		JKEARM
Cc1ccc(N=C2S/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000252622412	570087571	/nfs/dbraw/zinc/08/75/71/570087571.db2.gz	NUTPODYREPXFIB-NLIPKUAKSA-N	-1	0	456.567	6.427	50	30		JKEARM
Cc1ccc(N=C2S/C(=C/c3cccc([N+](=O)[O-])c3[O-])C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000252622927	570087709	/nfs/dbraw/zinc/08/77/09/570087709.db2.gz	OGCHPLJDEGKDKK-LXZURQSLSA-N	-1	0	473.554	6.343	50	30		JKEARM
COc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1Br	ZINC000252628835	570088878	/nfs/dbraw/zinc/08/88/78/570088878.db2.gz	SZBJTKTYGNOXIC-HYEKDMSNSA-N	-1	0	481.755	5.043	50	30		JKEARM
O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C(=Nc3ccc(Cl)cc3)S2)cc1	ZINC000252629004	570089015	/nfs/dbraw/zinc/08/90/15/570089015.db2.gz	TWQUPFJDEWSWDO-NRFANRHFSA-N	-1	0	493.972	5.199	50	30		JKEARM
CCCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2[O-])SC1=Nc1ccc(OCC)cc1	ZINC000252629421	570089066	/nfs/dbraw/zinc/08/90/66/570089066.db2.gz	UFMMKIVYRQIHPL-JERZPRFUSA-N	-1	0	451.375	6.112	50	30		JKEARM
COc1cc(/C=C2\SC(=Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)[O-]	ZINC000252629687	570089130	/nfs/dbraw/zinc/08/91/30/570089130.db2.gz	ULNOGPXKLLJDTC-CMTGNRPWSA-N	-1	0	480.586	5.341	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1C=Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1	ZINC000252632383	570089525	/nfs/dbraw/zinc/08/95/25/570089525.db2.gz	VSKKZMGXAGCJLP-UHFFFAOYSA-N	-1	0	460.666	7.914	50	30		JKEARM
[O-]c1c(Br)cc(C=Nc2ccc3oc(-c4ccccc4)nc3c2)c(O)c1Br	ZINC000252636759	570090046	/nfs/dbraw/zinc/09/00/46/570090046.db2.gz	XMJZFDQNXVCXMP-UHFFFAOYSA-N	-1	0	488.135	6.182	50	30		JKEARM
COCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3C)o2)SC1=Nc1ccccc1	ZINC000252637814	570090064	/nfs/dbraw/zinc/09/00/64/570090064.db2.gz	XWTCUJLIEBUITR-JXJWTFEASA-N	-1	0	462.527	5.204	50	30		JKEARM
CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC1=Nc1ccc(Cl)c(C(=O)[O-])c1	ZINC000252637281	570090111	/nfs/dbraw/zinc/09/01/11/570090111.db2.gz	XREIJXNQCQDBBZ-WOCQWUMRSA-N	-1	0	473.337	6.185	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=Nc1ccc(Cl)c(C(=O)[O-])c1	ZINC000252637282	570090153	/nfs/dbraw/zinc/09/01/53/570090153.db2.gz	XREIJXNQCQDBBZ-ZYMCORQESA-N	-1	0	473.337	6.185	50	30		JKEARM
CCCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)SC1=Nc1ccccc1	ZINC000252639368	570090172	/nfs/dbraw/zinc/09/01/72/570090172.db2.gz	YKFGKWZSXYOQNT-OWJZXNPYSA-N	-1	0	480.973	6.702	50	30		JKEARM
O=C([O-])c1ccc(N=NC(=NN=c2[nH]c3ccccc3n2Cc2ccccc2)c2ccccc2)cc1	ZINC000252680381	570094465	/nfs/dbraw/zinc/09/44/65/570094465.db2.gz	ZTUHDPVTXNHNFN-UHFFFAOYSA-N	-1	0	474.524	6.340	50	30		JKEARM
O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)o2)cc1	ZINC000253414048	570098327	/nfs/dbraw/zinc/09/83/27/570098327.db2.gz	WIAKLVGRLYKAGD-WQFTWXBESA-N	-1	0	468.417	5.295	50	30	biogenic	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	ZINC000253501986	570102584	/nfs/dbraw/zinc/10/25/84/570102584.db2.gz	SLJTWDNVZKIDAU-UDEUNUSUSA-N	-1	0	454.695	7.298	50	30		JKEARM
O=C([O-])C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2cc(F)cc(F)c2)CC1	ZINC000328579190	570178995	/nfs/dbraw/zinc/17/89/95/570178995.db2.gz	ZRMOLYJSIYXENM-UHFFFAOYSA-N	-1	0	492.522	5.127	50	30		JKEARM
CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	ZINC000003977871	574412109	/nfs/dbraw/zinc/41/21/09/574412109.db2.gz	MPDGHEJMBKOTSU-AOLSMHRZSA-N	-1	0	470.694	6.413	50	30	endogenous,in-man	JKEARM
CCCCCCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c([O-])c2ccccc21	ZINC000002590901	194162399	/nfs/dbraw/zinc/16/23/99/194162399.db2.gz	KBOUZDOKURHPMG-UHFFFAOYSA-N	-1	0	499.449	6.781	50	30		JKEARM
Cc1ccccc1-c1nc2cc(/N=C/c3c(C)c(Cl)c(C)c(Br)c3[O-])ccc2o1	ZINC000003068534	194223990	/nfs/dbraw/zinc/22/39/90/194223990.db2.gz	OKCZNXYFJCUUHP-KBKYJPHKSA-N	-1	0	469.766	7.292	50	30		JKEARM
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc5ccccc54)nc3c2)c1[O-]	ZINC000003102912	194225933	/nfs/dbraw/zinc/22/59/33/194225933.db2.gz	GLYIBZHRUQHTLA-LGJNPRDNSA-N	-1	0	488.297	6.775	50	30		JKEARM
Cc1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(I)c4[O-])c3)nc2c1	ZINC000003049997	194218699	/nfs/dbraw/zinc/21/86/99/194218699.db2.gz	BFLTWJXYYONXNQ-BHGWPJFGSA-N	-1	0	488.712	6.517	50	30		JKEARM
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1[O-]	ZINC000003113941	194227282	/nfs/dbraw/zinc/22/72/82/194227282.db2.gz	IWIIVMGIINVDKB-PGGKNCGUSA-N	-1	0	490.672	6.414	50	30		JKEARM
[O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2nc3cc(Cl)ccc3o2)cc1	ZINC000003114664	194227508	/nfs/dbraw/zinc/22/75/08/194227508.db2.gz	WRWUNUXAFSDRBH-YSURURNPSA-N	-1	0	462.130	7.020	50	30		JKEARM
Cc1ccc2oc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])c3)nc2c1	ZINC000003114124	194227545	/nfs/dbraw/zinc/22/75/45/194227545.db2.gz	GWTCIBWDUIPDCJ-KBKYJPHKSA-N	-1	0	469.766	7.292	50	30		JKEARM
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1	ZINC000003114229	194227551	/nfs/dbraw/zinc/22/75/51/194227551.db2.gz	ZGXWYMSWIMPHBE-JQAMDZJQSA-N	-1	0	490.730	7.436	50	30		JKEARM
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc2oc(-c3cccc(Cl)c3)nc2c1	ZINC000003114637	194227590	/nfs/dbraw/zinc/22/75/90/194227590.db2.gz	AHATXHWTXXAYJG-KIBLKLHPSA-N	-1	0	456.285	6.783	50	30		JKEARM
C=CCn1c(SCc2nc(=O)c3c(C)c(C(=O)[O-])sc3[nH]2)nnc1-c1ccc(C(C)(C)C)cc1	ZINC000003342514	194291333	/nfs/dbraw/zinc/29/13/33/194291333.db2.gz	KHSNNVIQTFPSSP-UHFFFAOYSA-N	-1	0	495.630	5.026	50	30		JKEARM
O=C(CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc43)cc2s1)Nc1ccccc1F	ZINC000003663343	194355813	/nfs/dbraw/zinc/35/58/13/194355813.db2.gz	ZIZWPGIZTGVHBK-CCVNUDIWSA-N	-1	0	487.581	6.776	50	30		JKEARM
O=C(CSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2s1)NC1CCCCC1	ZINC000003664008	194356124	/nfs/dbraw/zinc/35/61/24/194356124.db2.gz	AVVHWZZTJCTDKR-OPEKNORGSA-N	-1	0	494.469	6.600	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2	ZINC000003671306	194358840	/nfs/dbraw/zinc/35/88/40/194358840.db2.gz	LPLFSHYMVUPPNY-UHFFFAOYSA-N	-1	0	481.849	5.815	50	30		JKEARM
FC(F)(F)c1cnc(NNC(=S)[N-]c2ccccc2SC(F)(F)C(F)(F)F)c(Cl)c1	ZINC000003771036	194361167	/nfs/dbraw/zinc/36/11/67/194361167.db2.gz	ZCIWXDFKSGXYLQ-UHFFFAOYSA-N	-1	0	496.836	6.315	50	30		JKEARM
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000003977870	194368081	/nfs/dbraw/zinc/36/80/81/194368081.db2.gz	MPDGHEJMBKOTSU-PFWSSHNFSA-N	-1	0	470.694	6.413	50	30	biogenic,in-vivo	JKEARM
CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(-c3ccccc3C(=O)[O-])o2)C1=O	ZINC000004461343	194390256	/nfs/dbraw/zinc/39/02/56/194390256.db2.gz	SLAOLYSGSYNANU-STZFKDTASA-N	-1	0	475.522	5.497	50	30		JKEARM
CCc1cc(SCc2cc(=O)[nH]c3sc(C(=O)[O-])c(C)c32)n2c3ccccc3nc2c1C#N	ZINC000012603743	195048809	/nfs/dbraw/zinc/04/88/09/195048809.db2.gz	HXHYDDRYLLISTD-UHFFFAOYSA-N	-1	0	474.567	5.124	50	30		JKEARM
O=C([O-])C(F)(F)[C@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)Cl	ZINC000095670508	129918413	/nfs/dbraw/zinc/91/84/13/129918413.db2.gz	YSPJDMQUTGFRFK-WDCZJNDASA-N	-1	0	479.884	5.522	50	30		JKEARM
O=C([O-])C(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	ZINC000095681645	129919160	/nfs/dbraw/zinc/91/91/60/129919160.db2.gz	HVTQXQHCPONZQV-BYPYZUCNSA-N	-1	0	464.071	5.286	50	30		JKEARM
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1	ZINC000102369331	130124126	/nfs/dbraw/zinc/12/41/26/130124126.db2.gz	JOIIEIPQHWEIIO-MOBKVPTQSA-N	-1	0	477.586	5.383	50	30		JKEARM
Cc1cc(/N=C/c2cc(Br)cc(Br)c2[O-])ccc1NC(=O)c1ccco1	ZINC000102413403	130128424	/nfs/dbraw/zinc/12/84/24/130128424.db2.gz	QHVIRTWBOJFUGE-LSHDLFTRSA-N	-1	0	478.140	5.822	50	30		JKEARM
O=c1c(C=NC(c2ccccc2)c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000102436413	130131497	/nfs/dbraw/zinc/13/14/97/130131497.db2.gz	JFIQUCZSERQJGG-TWKHWXDSSA-N	-1	0	474.520	5.949	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102485464	130139557	/nfs/dbraw/zinc/13/95/57/130139557.db2.gz	KYAYDOPDIVHTRA-JBCNATCCSA-N	-1	0	462.477	5.509	50	30		JKEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1	ZINC000102494452	130148670	/nfs/dbraw/zinc/14/86/70/130148670.db2.gz	LARJTALPPCATPT-NXLSWJSLSA-N	-1	0	486.568	6.494	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000102499112	130153086	/nfs/dbraw/zinc/15/30/86/130153086.db2.gz	REOLICKNHBERAG-MRJHHRETSA-N	-1	0	489.484	5.278	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000102504733	130158944	/nfs/dbraw/zinc/15/89/44/130158944.db2.gz	MUCIYVKYLQZJSP-JBCNATCCSA-N	-1	0	478.932	6.024	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000102504723	130159063	/nfs/dbraw/zinc/15/90/63/130159063.db2.gz	MUCIYVKYLQZJSP-MRJHHRETSA-N	-1	0	478.932	6.024	50	30		JKEARM
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1	ZINC000102510212	130164587	/nfs/dbraw/zinc/16/45/87/130164587.db2.gz	FQHNOQHSJFMXDU-ZZIWUOEGSA-N	-1	0	484.577	5.856	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1cccs1	ZINC000102513383	130167217	/nfs/dbraw/zinc/16/72/17/130167217.db2.gz	QGPZGHAFCJGCGE-SELCWUDQSA-N	-1	0	470.934	5.777	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)sc1C	ZINC000102516608	130170003	/nfs/dbraw/zinc/17/00/03/130170003.db2.gz	JXOTWYLBYVOWAX-GHNGSUTGSA-N	-1	0	487.350	5.288	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102518112	130171280	/nfs/dbraw/zinc/17/12/80/130171280.db2.gz	ZTFXXZRHKUSGBO-WOOAAIBNSA-N	-1	0	482.970	5.646	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000102525014	130177540	/nfs/dbraw/zinc/17/75/40/130177540.db2.gz	KTRHHGCCCJJKQN-JBCNATCCSA-N	-1	0	462.477	5.509	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Cl)c2)o1	ZINC000102529290	130182260	/nfs/dbraw/zinc/18/22/60/130182260.db2.gz	CWZULXFISJZUDS-OBVHCKHUSA-N	-1	0	478.957	6.094	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(F)c3)nc2c(C)c1	ZINC000102529391	130182820	/nfs/dbraw/zinc/18/28/20/130182820.db2.gz	GMWDDDSIYRNFRV-QOJBNDRUSA-N	-1	0	464.543	5.740	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000102531664	130184936	/nfs/dbraw/zinc/18/49/36/130184936.db2.gz	NJJYBCPBNXWNFW-GHNGSUTGSA-N	-1	0	459.354	5.693	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000102540942	130196388	/nfs/dbraw/zinc/19/63/88/130196388.db2.gz	LRVZFYHQJWCEBF-WOOAAIBNSA-N	-1	0	489.380	5.702	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1	ZINC000102542465	130198517	/nfs/dbraw/zinc/19/85/17/130198517.db2.gz	NYKZBYNLOMGAAH-MRJHHRETSA-N	-1	0	498.988	5.447	50	30		JKEARM
Cc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1	ZINC000102547049	130201583	/nfs/dbraw/zinc/20/15/83/130201583.db2.gz	YBYQUQGOLHBMKV-YDJIHCHBSA-N	-1	0	489.578	5.358	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccco2)C1=C([O-])c1cccs1	ZINC000102550262	130203301	/nfs/dbraw/zinc/20/33/01/130203301.db2.gz	RUQGEJJSAGMCOD-HVESIFNPSA-N	-1	0	481.580	5.111	50	30		JKEARM
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1	ZINC000102552940	130204693	/nfs/dbraw/zinc/20/46/93/130204693.db2.gz	SOQNORTZPIAHOJ-SBXHHDGASA-N	-1	0	498.560	5.311	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102567843	130212423	/nfs/dbraw/zinc/21/24/23/130212423.db2.gz	WFUSZOHJOSYQBW-NHFXJNLRSA-N	-1	0	475.825	6.124	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2F)cc1	ZINC000102580031	130215916	/nfs/dbraw/zinc/21/59/16/130215916.db2.gz	OAXFLONYJPQQFX-MRJHHRETSA-N	-1	0	471.406	5.479	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc(F)c2)cc1	ZINC000102592720	130218494	/nfs/dbraw/zinc/21/84/94/130218494.db2.gz	ACVNHEDHPRWRMR-JBCNATCCSA-N	-1	0	455.407	5.779	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc(Cl)cc1	ZINC000102600975	130220711	/nfs/dbraw/zinc/22/07/11/130220711.db2.gz	RYTBUWSLGWDXMH-NHFXJNLRSA-N	-1	0	452.825	5.014	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102649449	130230781	/nfs/dbraw/zinc/23/07/81/130230781.db2.gz	ZJMSHVHMDYRTGP-LFVOPCPISA-N	-1	0	469.722	5.124	50	30		JKEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1	ZINC000102667038	130235036	/nfs/dbraw/zinc/23/50/36/130235036.db2.gz	UTHNNXRLJCRVLR-LDQGIYSBSA-N	-1	0	487.364	5.400	50	30		JKEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	ZINC000102691776	130238711	/nfs/dbraw/zinc/23/87/11/130238711.db2.gz	ZVHXAPAIBGDCNP-LFVOPCPISA-N	-1	0	494.569	5.063	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102692977	130239554	/nfs/dbraw/zinc/23/95/54/130239554.db2.gz	PBPDAGQDBZESTJ-JBCNATCCSA-N	-1	0	487.339	5.705	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102692972	130239567	/nfs/dbraw/zinc/23/95/67/130239567.db2.gz	PBPDAGQDBZESTJ-MRJHHRETSA-N	-1	0	487.339	5.705	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000102698800	130245409	/nfs/dbraw/zinc/24/54/09/130245409.db2.gz	UQTQLMYXPAYHEO-YDJIHCHBSA-N	-1	0	494.569	5.279	50	30		JKEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000102701593	130247127	/nfs/dbraw/zinc/24/71/27/130247127.db2.gz	GKEUWXANWCICGO-YDJIHCHBSA-N	-1	0	494.544	5.127	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000102708130	130254463	/nfs/dbraw/zinc/25/44/63/130254463.db2.gz	IPQCYLKUYIPQSD-JBCNATCCSA-N	-1	0	497.345	5.161	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000102715086	130261174	/nfs/dbraw/zinc/26/11/74/130261174.db2.gz	NPTNRYLQEUCTFB-MRJHHRETSA-N	-1	0	497.345	5.161	50	30		JKEARM
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Cl)c(Cl)c2)C1=C([O-])c1ccc(F)cc1	ZINC000102797349	130305979	/nfs/dbraw/zinc/30/59/79/130305979.db2.gz	ICBYXGYTXHRATO-NHFXJNLRSA-N	-1	0	457.288	5.149	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1	ZINC000102798467	130306393	/nfs/dbraw/zinc/30/63/93/130306393.db2.gz	IIRYFLSTXNNKQN-WOOAAIBNSA-N	-1	0	453.951	5.250	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Br)cc1	ZINC000102798308	130306566	/nfs/dbraw/zinc/30/65/66/130306566.db2.gz	YZEOSGIHXZNYSP-IBOXJLQUSA-N	-1	0	475.751	5.185	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000102799015	130307506	/nfs/dbraw/zinc/30/75/06/130307506.db2.gz	RQXJTEFZWYIZDJ-MRJHHRETSA-N	-1	0	498.413	5.249	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2F)C1=C([O-])c1cccs1	ZINC000102858097	130328301	/nfs/dbraw/zinc/32/83/01/130328301.db2.gz	AZWWSIHWLUIULZ-SELCWUDQSA-N	-1	0	454.479	5.262	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccccc2)C1=C([O-])c1ccco1	ZINC000102865886	130338908	/nfs/dbraw/zinc/33/89/08/130338908.db2.gz	DLWGMUGENFUQFV-LFVOPCPISA-N	-1	0	475.551	5.050	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102874254	130346339	/nfs/dbraw/zinc/34/63/39/130346339.db2.gz	ZTKVLCNNBPWNMW-JBCNATCCSA-N	-1	0	478.932	6.024	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102875114	130346945	/nfs/dbraw/zinc/34/69/45/130346945.db2.gz	GUMDYGNFEXRUFS-HOGKFDNTSA-N	-1	0	464.880	5.064	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102875118	130346998	/nfs/dbraw/zinc/34/69/98/130346998.db2.gz	GUMDYGNFEXRUFS-MOBKVPTQSA-N	-1	0	464.880	5.064	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(F)cc3)nc2c(C)c1	ZINC000102875533	130347699	/nfs/dbraw/zinc/34/76/99/130347699.db2.gz	XJUWHFZECYYGEB-IAMBOQNYSA-N	-1	0	458.514	5.679	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102877201	130350421	/nfs/dbraw/zinc/35/04/21/130350421.db2.gz	IKQCOYSTRPMRQZ-LFVOPCPISA-N	-1	0	489.380	5.702	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000102878090	130352006	/nfs/dbraw/zinc/35/20/06/130352006.db2.gz	KMSGZQHJVQCIMT-SBXHHDGASA-N	-1	0	486.911	6.055	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102878679	130352729	/nfs/dbraw/zinc/35/27/29/130352729.db2.gz	MQSXABFXMAKNNC-JBCNATCCSA-N	-1	0	478.501	5.444	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1Cl	ZINC000102882240	130360316	/nfs/dbraw/zinc/36/03/16/130360316.db2.gz	CRAWBKBWDGABRZ-YDJIHCHBSA-N	-1	0	455.297	5.023	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1	ZINC000102883210	130363082	/nfs/dbraw/zinc/36/30/82/130363082.db2.gz	HESNBPRHRIOUMP-NHFXJNLRSA-N	-1	0	466.440	5.340	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccc(F)cc1	ZINC000102884048	130365144	/nfs/dbraw/zinc/36/51/44/130365144.db2.gz	XWWPDYCFBGUWEO-NHFXJNLRSA-N	-1	0	466.440	5.340	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccco1	ZINC000102894177	130376876	/nfs/dbraw/zinc/37/68/76/130376876.db2.gz	GWFKLUXYTNFWHA-LFVOPCPISA-N	-1	0	493.541	5.189	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H](c2ccccc2)C1=C([O-])c1ccco1	ZINC000102897303	130379893	/nfs/dbraw/zinc/37/98/93/130379893.db2.gz	FLBOYHDFSBFNCK-LFVOPCPISA-N	-1	0	493.541	5.189	50	30		JKEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000102924892	130395139	/nfs/dbraw/zinc/39/51/39/130395139.db2.gz	NRIIQRVWEVNAGM-JBCNATCCSA-N	-1	0	494.931	5.724	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000102925638	130395948	/nfs/dbraw/zinc/39/59/48/130395948.db2.gz	ZFJYLZOKCJEIPF-MRJHHRETSA-N	-1	0	476.941	5.585	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102927073	130399484	/nfs/dbraw/zinc/39/94/84/130399484.db2.gz	SHHNHUMGWBIWID-JBCNATCCSA-N	-1	0	494.931	5.724	50	30		JKEARM
C#Cc1cccc(N2C(=O)c3ccc(Oc4cccc(Oc5ccc(C(=O)[O-])cc5)c4)cc3C2=O)c1	ZINC000003142775	518360680	/nfs/dbraw/zinc/36/06/80/518360680.db2.gz	IKSHZJHVGAXNSS-UHFFFAOYSA-N	-1	0	475.456	5.751	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccc(F)cc2)no1	ZINC000009272867	518999652	/nfs/dbraw/zinc/99/96/52/518999652.db2.gz	UEKPFRAAWCJLHR-FQEVSTJZSA-N	-1	0	499.336	5.657	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccc(F)cc2)no1	ZINC000009272472	519000438	/nfs/dbraw/zinc/00/04/38/519000438.db2.gz	UEKPFRAAWCJLHR-HXUWFJFHSA-N	-1	0	499.336	5.657	50	30		JKEARM
C=CCOc1c(OC)cc(Br)cc1-c1c2cc(O)c([O-])cc2oc2cc(=O)c(O)cc1-2	ZINC000016246718	519006040	/nfs/dbraw/zinc/00/60/40/519006040.db2.gz	OLSSBMONILUPJZ-UHFFFAOYSA-N	-1	0	485.286	5.018	50	30		JKEARM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1	ZINC000012465036	519015497	/nfs/dbraw/zinc/01/54/97/519015497.db2.gz	KUODCGBGKOTHDX-CVKSISIWSA-N	-1	0	482.580	5.386	50	30		JKEARM
C=CCn1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21	ZINC000009261500	519276335	/nfs/dbraw/zinc/27/63/35/519276335.db2.gz	ABKPXTOOPWTCOB-ACQOKJFWSA-N	-1	0	493.588	6.330	50	30		JKEARM
CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC([O-])=C(C#N)c1nc(C)cs1	ZINC000009981347	519403462	/nfs/dbraw/zinc/40/34/62/519403462.db2.gz	JHEJDRPGYXOSNO-KRWDZBQOSA-N	-1	0	479.583	5.118	50	30		JKEARM
CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000009425046	520257794	/nfs/dbraw/zinc/25/77/94/520257794.db2.gz	LNUZLRXBAPQZSH-DEOSSOPVSA-N	-1	0	494.519	5.483	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009506873	520423061	/nfs/dbraw/zinc/42/30/61/520423061.db2.gz	UXMBLEYEMUYHSY-OAQYLSRUSA-N	-1	0	497.345	5.317	50	30		JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009185714	520432379	/nfs/dbraw/zinc/43/23/79/520432379.db2.gz	SPCCHMBZMZUMIX-NRFANRHFSA-N	-1	0	452.894	5.208	50	30		JKEARM
CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl	ZINC000008436924	520593739	/nfs/dbraw/zinc/59/37/39/520593739.db2.gz	OUBKGSTWAKOZHX-REQWNXGKSA-N	-1	0	451.331	5.324	50	30		JKEARM
CCOc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc(Cl)c1OCc1ccccc1C#N	ZINC000009296166	520644966	/nfs/dbraw/zinc/64/49/66/520644966.db2.gz	PNNVSNTWBJBHES-RWPZCVJISA-N	-1	0	489.988	5.993	50	30		JKEARM
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000009322196	520692681	/nfs/dbraw/zinc/69/26/81/520692681.db2.gz	ZDUULZLOFHAOSM-UHFFFAOYSA-N	-1	0	462.885	5.479	50	30		JKEARM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccccc3Br)cc2)c1[O-]	ZINC000004181470	520786944	/nfs/dbraw/zinc/78/69/44/520786944.db2.gz	HTXFSOIVVUGOGW-ZMOGYAJESA-N	-1	0	484.306	5.465	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	ZINC000009470965	520882245	/nfs/dbraw/zinc/88/22/45/520882245.db2.gz	VPCPFHDWPVQBLJ-AREMUKBSSA-N	-1	0	496.519	5.957	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1	ZINC000009274906	520884150	/nfs/dbraw/zinc/88/41/50/520884150.db2.gz	RGGHUAHVGCIAAW-QFIPXVFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1	ZINC000009177090	520884748	/nfs/dbraw/zinc/88/47/48/520884748.db2.gz	MJWZZGRTXHDYKT-SFHVURJKSA-N	-1	0	485.359	5.087	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(C(=O)c2ccccc2)cc1	ZINC000012403926	520898353	/nfs/dbraw/zinc/89/83/53/520898353.db2.gz	IOXPDVPFVQXQOZ-WMMMYUQOSA-N	-1	0	499.983	5.885	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(N=Nc2ccccc2)cc1	ZINC000012275660	520898500	/nfs/dbraw/zinc/89/85/00/520898500.db2.gz	CWVTXSLBTSHHPQ-NVSQNYLNSA-N	-1	0	479.569	6.725	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1nc(-c2ccccc2)cs1	ZINC000012412962	520898758	/nfs/dbraw/zinc/89/87/58/520898758.db2.gz	IIYGVTXCQJKXFW-XHPQRKPJSA-N	-1	0	478.990	5.778	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1	ZINC000009136328	520899201	/nfs/dbraw/zinc/89/92/01/520899201.db2.gz	MXMSDWLBVSUMPL-WMMMYUQOSA-N	-1	0	499.983	5.885	50	30		JKEARM
CCOC(=O)C(=C([O-])c1ccc(Cl)cc1)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O	ZINC000001206156	520998606	/nfs/dbraw/zinc/99/86/06/520998606.db2.gz	ZUOUYQZUKYDTSZ-HSZRJFAPSA-N	-1	0	458.897	5.235	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nccs2)cc1	ZINC000009185660	521267814	/nfs/dbraw/zinc/26/78/14/521267814.db2.gz	UKTJGSJYXZMNMY-NRFANRHFSA-N	-1	0	464.543	5.112	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009273453	521268753	/nfs/dbraw/zinc/26/87/53/521268753.db2.gz	CUPSYBABKOQXQS-FQEVSTJZSA-N	-1	0	464.474	5.210	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3F)sc2c1	ZINC000009237109	521299826	/nfs/dbraw/zinc/29/98/26/521299826.db2.gz	IPVILHBPQKATNT-HXUWFJFHSA-N	-1	0	464.474	5.210	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1	ZINC000009236944	521299978	/nfs/dbraw/zinc/29/99/78/521299978.db2.gz	WTZJCXBMJDPNML-QFIPXVFZSA-N	-1	0	490.968	6.131	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(OC)c3)sc2c1	ZINC000009068771	521300005	/nfs/dbraw/zinc/30/00/05/521300005.db2.gz	PAKCLQUBDBIXTB-OAQYLSRUSA-N	-1	0	476.510	5.080	50	30		JKEARM
CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cc(Cl)c([O-])c(Cl)c3)S2)c1	ZINC000012469358	521393676	/nfs/dbraw/zinc/39/36/76/521393676.db2.gz	XXEORMRZOBXECZ-YEUWRSSNSA-N	-1	0	482.389	5.078	50	30		JKEARM
CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)c(C(=O)[O-])c2)C2=C1CCCC2=O	ZINC000016226080	521542141	/nfs/dbraw/zinc/54/21/41/521542141.db2.gz	MAEBIQUTWYZPOX-UHFFFAOYSA-N	-1	0	471.553	5.397	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(Cl)c2)nc1C	ZINC000009043260	521611696	/nfs/dbraw/zinc/61/16/96/521611696.db2.gz	UBDQPZLWEKPXID-SFHVURJKSA-N	-1	0	482.945	5.065	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(Cl)c2)nc1C	ZINC000009043257	521611900	/nfs/dbraw/zinc/61/19/00/521611900.db2.gz	UBDQPZLWEKPXID-GOSISDBHSA-N	-1	0	482.945	5.065	50	30		JKEARM
CCSc1nnc(/N=C(\[O-])c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)s1	ZINC000025389953	521792669	/nfs/dbraw/zinc/79/26/69/521792669.db2.gz	AWICRQGRQXGNFM-UHFFFAOYSA-N	-1	0	450.014	5.708	50	30		JKEARM
COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000009311474	521952237	/nfs/dbraw/zinc/95/22/37/521952237.db2.gz	JGSJQDISELNWDP-WSDLNYQXSA-N	-1	0	494.956	5.517	50	30		JKEARM
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000012447689	522932574	/nfs/dbraw/zinc/93/25/74/522932574.db2.gz	AMKBJFQNGDZPIJ-QUGAMOGWSA-N	-1	0	471.513	5.597	50	30		JKEARM
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000015277511	522965253	/nfs/dbraw/zinc/96/52/53/522965253.db2.gz	AIMNKVMKKRXZCZ-JCQPUDPBSA-N	-1	0	463.515	5.350	50	30		JKEARM
COc1ccc(-c2[n-]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(C)=Nc2cccc(Cl)c2)cc1	ZINC000009411753	523074191	/nfs/dbraw/zinc/07/41/91/523074191.db2.gz	QTPWFJJCDBDMBT-CVKSISIWSA-N	-1	0	462.893	5.544	50	30		JKEARM
COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C(=O)[O-])c3ccccc3)c2C#N)cc1	ZINC000008451023	523087114	/nfs/dbraw/zinc/08/71/14/523087114.db2.gz	IFMGTLTZCRHHQT-RUZDIDTESA-N	-1	0	452.535	6.214	50	30		JKEARM
COc1ccc(-c2nn(CCC#N)cc2/C=C\c2ccc3c(Cl)cc(Cl)c([O-])c3n2)cc1OC	ZINC000033581362	523247393	/nfs/dbraw/zinc/24/73/93/523247393.db2.gz	QIYGBGGWAIWLQU-XQRVVYSFSA-N	-1	0	495.366	6.212	50	30		JKEARM
COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1COc1cc(C)c(Cl)cc1C(C)C	ZINC000012445196	523401833	/nfs/dbraw/zinc/40/18/33/523401833.db2.gz	AXTDJIUHCKYHJA-PKNBQFBNSA-N	-1	0	450.962	6.961	50	30	biogenic,in-vitro	JKEARM
COc1ccc(/C=C\C(=O)c2ccc3ccccc3c2[O-])cc1CSc1nc2ccccc2[nH]1	ZINC000033759501	523436194	/nfs/dbraw/zinc/43/61/94/523436194.db2.gz	GUCDOSJNXVIKPO-UVTDQMKNSA-N	-1	0	466.562	6.619	50	30		JKEARM
COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c(OC)c1	ZINC000002236588	523464747	/nfs/dbraw/zinc/46/47/47/523464747.db2.gz	NDVTWYIIUKYNNR-OPEKNORGSA-N	-1	0	462.453	5.364	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	ZINC000009271300	523567838	/nfs/dbraw/zinc/56/78/38/523567838.db2.gz	ADKMTHYKYCZYMQ-LJQANCHMSA-N	-1	0	499.932	5.113	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000009042540	523568270	/nfs/dbraw/zinc/56/82/70/523568270.db2.gz	UIQZGLNZLVJEKH-OAQYLSRUSA-N	-1	0	494.931	5.880	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000009239914	523570272	/nfs/dbraw/zinc/57/02/72/523570272.db2.gz	QHBZAZGVLQJBDW-OAQYLSRUSA-N	-1	0	494.931	5.880	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009073497	523570432	/nfs/dbraw/zinc/57/04/32/523570432.db2.gz	VBRBWXFQXMVMFX-OAQYLSRUSA-N	-1	0	498.413	5.405	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000009065779	523572528	/nfs/dbraw/zinc/57/25/28/523572528.db2.gz	QHBZAZGVLQJBDW-NRFANRHFSA-N	-1	0	494.931	5.880	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2F)cc1	ZINC000009041175	523572694	/nfs/dbraw/zinc/57/26/94/523572694.db2.gz	MOVLINIPPZEWEG-JOCHJYFZSA-N	-1	0	490.512	5.236	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Br)cc2)cc1C	ZINC000009460993	523573534	/nfs/dbraw/zinc/57/35/34/523573534.db2.gz	UQSIZZJCVVKZQB-GOSISDBHSA-N	-1	0	485.359	5.006	50	30		JKEARM
CCc1ccc(N=C(C)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccc(OC)cc2)cc1	ZINC000009427624	523875620	/nfs/dbraw/zinc/87/56/20/523875620.db2.gz	GXDRWGLLUDXRNZ-WPWMEQJKSA-N	-1	0	456.502	5.453	50	30		JKEARM
CCc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)N2C2CCCCC2)cc1	ZINC000009305714	523875694	/nfs/dbraw/zinc/87/56/94/523875694.db2.gz	YJACNDZRPMWCJR-BVGVAWRYSA-N	-1	0	464.587	5.649	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000009329025	524059941	/nfs/dbraw/zinc/05/99/41/524059941.db2.gz	VVMDTBLQYSRGRA-JOCHJYFZSA-N	-1	0	492.959	6.434	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000009360878	524060401	/nfs/dbraw/zinc/06/04/01/524060401.db2.gz	WOGBZNCGJDZUOT-JOCHJYFZSA-N	-1	0	476.504	5.920	50	30		JKEARM
CCc1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3)nc2c1	ZINC000009057187	524061080	/nfs/dbraw/zinc/06/10/80/524061080.db2.gz	HBHHHGJLZUJJKG-WYMPLXKRSA-N	-1	0	466.291	6.184	50	30		JKEARM
Cc1ccc2oc(-c3cc(/N=C/c4ccc(-c5cc([N+](=O)[O-])ccc5C)o4)ccc3[O-])nc2c1	ZINC000014920715	524085694	/nfs/dbraw/zinc/08/56/94/524085694.db2.gz	UQQKEEUVRVFVKE-MZJWZYIUSA-N	-1	0	453.454	6.736	50	30		JKEARM
COc1cccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])c1	ZINC000000718262	524111320	/nfs/dbraw/zinc/11/13/20/524111320.db2.gz	DYSRQKPJDLJHSR-URAOTHONSA-N	-1	0	496.563	5.461	50	30		JKEARM
Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(O)c3)cc2)c1	ZINC000009462118	524448397	/nfs/dbraw/zinc/44/83/97/524448397.db2.gz	LLVBXPJEPKZCAL-DEOSSOPVSA-N	-1	0	498.560	5.519	50	30		JKEARM
Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccncc3)cc2)c1	ZINC000009435232	524448896	/nfs/dbraw/zinc/44/88/96/524448896.db2.gz	BKVQXQGUNWRLTL-HSZRJFAPSA-N	-1	0	483.549	5.208	50	30		JKEARM
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000009374254	524918125	/nfs/dbraw/zinc/91/81/25/524918125.db2.gz	FDZBRJMILXYREM-OAQYLSRUSA-N	-1	0	482.761	6.194	50	30		JKEARM
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000009380583	524919105	/nfs/dbraw/zinc/91/91/05/524919105.db2.gz	SBELFZXIIRHTAT-OAQYLSRUSA-N	-1	0	493.313	5.449	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000009453075	525048845	/nfs/dbraw/zinc/04/88/45/525048845.db2.gz	ZRSNIRDJQNIPCD-DEOSSOPVSA-N	-1	0	470.456	5.697	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1	ZINC000009350571	525051078	/nfs/dbraw/zinc/05/10/78/525051078.db2.gz	GLRYWDXZHCCISK-VWLOTQADSA-N	-1	0	484.483	5.484	50	30		JKEARM
Cc1ccccc1NC(=O)c1cc2ccccc2c(C=NN=c2[nH]c3ccccc3s2)c1[O-]	ZINC000016134262	525262954	/nfs/dbraw/zinc/26/29/54/525262954.db2.gz	FAKUPQWTCOSSNA-JFLMPSFJSA-N	-1	0	452.539	6.162	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1	ZINC000009424869	525390580	/nfs/dbraw/zinc/39/05/80/525390580.db2.gz	ZBEVMSPQBQWQEL-NRFANRHFSA-N	-1	0	498.413	5.405	50	30		JKEARM
COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000021722510	525396557	/nfs/dbraw/zinc/39/65/57/525396557.db2.gz	QQDPAKMLXFKXAX-JMQGSBJISA-N	-1	0	486.524	5.054	50	30		JKEARM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc([O-])c([N+](=O)[O-])c2)cc1OC	ZINC000019791210	525398793	/nfs/dbraw/zinc/39/87/93/525398793.db2.gz	AWXFXQWURIPOFP-CRYYWNKWSA-N	-1	0	487.512	5.297	50	30		JKEARM
Cc1ccn2c(c1)nc(-c1ccccc1)c2/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000009144951	525609035	/nfs/dbraw/zinc/60/90/35/525609035.db2.gz	JSNFJUZYVDEXJR-WYMPLXKRSA-N	-1	0	485.179	6.291	50	30		JKEARM
Cc1ccc(SCc2[n-]n(-c3ccccc3)c(=O)c2N=Nc2ccccc2Br)cc1	ZINC000016667364	525649680	/nfs/dbraw/zinc/64/96/80/525649680.db2.gz	HLKQURYQYXEOIP-ROMGYVFFSA-N	-1	0	479.403	5.721	50	30		JKEARM
Cc1ccc(SCc2[n-]n(-c3ccccc3)c(=O)c2N=Nc2cccc(C(F)(F)F)c2)cc1	ZINC000027015743	525650043	/nfs/dbraw/zinc/65/00/43/525650043.db2.gz	QWEONDYXESXTPR-IADYIPOJSA-N	-1	0	468.504	5.977	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000009067769	525668715	/nfs/dbraw/zinc/66/87/15/525668715.db2.gz	QHTFBGCCBJCSOC-IBGZPJMESA-N	-1	0	493.522	5.058	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3OC)sc2c1	ZINC000009186795	525670213	/nfs/dbraw/zinc/67/02/13/525670213.db2.gz	CFTGFPXNDGWFQM-JOCHJYFZSA-N	-1	0	490.512	5.236	50	30		JKEARM
Cc1c(C)c(C)c(C(=O)/C(=N/N=C/c2cc(Cl)cc(Cl)c2[O-])c2ccccc2)c(C)c1C	ZINC000003161766	525672212	/nfs/dbraw/zinc/67/22/12/525672212.db2.gz	GPGCMEYUQABXNS-GASAMMOGSA-N	-1	0	467.396	6.947	50	30		JKEARM
Cc1c(C)c(C)c(C(=O)CCc2cccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])c2)c(C)c1C	ZINC000003161816	525672230	/nfs/dbraw/zinc/67/22/30/525672230.db2.gz	ZYXTYROKHJOILT-AMVVHIIESA-N	-1	0	468.424	7.807	50	30		JKEARM
Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)S1	ZINC000009311699	525749711	/nfs/dbraw/zinc/74/97/11/525749711.db2.gz	YMUXCBGFFPYADZ-LPYMAVHISA-N	-1	0	478.957	5.817	50	30		JKEARM
Cc1ccc(-c2nc(C#N)c([N-]N=C3c4ccccc4N(Cc4ccc(F)cc4)C3=O)o2)cc1	ZINC000009309971	525798366	/nfs/dbraw/zinc/79/83/66/525798366.db2.gz	FCVMSPWPKKVWLP-WMMMYUQOSA-N	-1	0	451.461	5.024	50	30		JKEARM
Cc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3o2)cc1	ZINC000008427419	525823312	/nfs/dbraw/zinc/82/33/12/525823312.db2.gz	HXSSBLWYSKXZPP-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
Cc1c(S(=O)(=O)[N-]c2ccc(C#N)cc2)cc(-c2nc(-c3cccc(Cl)c3)cs2)n1C	ZINC000065008926	525887172	/nfs/dbraw/zinc/88/71/72/525887172.db2.gz	AFSRRCPULYYRDN-UHFFFAOYSA-N	-1	0	468.991	5.450	50	30		JKEARM
Cc1ccc(/N=C2/S/C(=C/c3cc(Br)cc(Br)c3[O-])C(=O)N2C)cc1C	ZINC000009261135	525968394	/nfs/dbraw/zinc/96/83/94/525968394.db2.gz	AMYQQHRTWIFHDJ-MJJGTHIDSA-N	-1	0	496.224	5.768	50	30		JKEARM
Cc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@@H]3c3ccc(C)cc3)C2)cc1	ZINC000008695611	525987564	/nfs/dbraw/zinc/98/75/64/525987564.db2.gz	PXELCBLMZRZSRH-SLGOVJDISA-N	-1	0	494.591	6.069	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Cl)cc2)o1	ZINC000009235493	526029257	/nfs/dbraw/zinc/02/92/57/526029257.db2.gz	NSXYJLKELKQAPQ-OAQYLSRUSA-N	-1	0	478.957	6.251	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009302029	526031147	/nfs/dbraw/zinc/03/11/47/526031147.db2.gz	NTSGGXMAZPLPDN-NRFANRHFSA-N	-1	0	489.484	5.435	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2F)o1	ZINC000009271415	526031769	/nfs/dbraw/zinc/03/17/69/526031769.db2.gz	XEGCEMKAJBUOKP-NRFANRHFSA-N	-1	0	462.502	5.737	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(F)c2)cc1	ZINC000009046850	526031826	/nfs/dbraw/zinc/03/18/26/526031826.db2.gz	AUVDLXVUCJAGLD-OAQYLSRUSA-N	-1	0	462.477	5.666	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)o1	ZINC000009042134	526031867	/nfs/dbraw/zinc/03/18/67/526031867.db2.gz	AHZPARFCHBFBPD-NRFANRHFSA-N	-1	0	489.509	5.506	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)o1	ZINC000009044179	526031932	/nfs/dbraw/zinc/03/19/32/526031932.db2.gz	MLLFCPAYYIGKKP-LJQANCHMSA-N	-1	0	479.445	5.028	50	30		JKEARM
Cc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1sc(C)c(C)c1C(=O)[O-]	ZINC000009934866	526096684	/nfs/dbraw/zinc/09/66/84/526096684.db2.gz	HWANGDOUFVTIJC-YCPBAFNGSA-N	-1	0	480.468	5.844	50	30		JKEARM
Cc1ccc2nc(-c3cc(/N=C/c4cc(C)c(C)c(Br)c4O)ccc3[O-])oc2c1	ZINC000003080014	526239827	/nfs/dbraw/zinc/23/98/27/526239827.db2.gz	UMFNFMVRIHJBBS-OPEKNORGSA-N	-1	0	451.320	6.344	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1	ZINC000009329544	526269473	/nfs/dbraw/zinc/26/94/73/526269473.db2.gz	CASFSKVSVAMTRV-HXUWFJFHSA-N	-1	0	479.286	5.140	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009302027	526269836	/nfs/dbraw/zinc/26/98/36/526269836.db2.gz	UPHRWBFTZACGTH-HXUWFJFHSA-N	-1	0	499.350	6.525	50	30		JKEARM
O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009861074	526271029	/nfs/dbraw/zinc/27/10/29/526271029.db2.gz	UNABZKPGDYFGGD-IBGZPJMESA-N	-1	0	469.722	5.280	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)c(Cl)c2)C1=C([O-])c1ccc2c(c1)OCCO2	ZINC000009110448	526272079	/nfs/dbraw/zinc/27/20/79/526272079.db2.gz	WHIQZGGXKQPFOX-SFHVURJKSA-N	-1	0	489.336	5.004	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCCC1	ZINC000003664922	526322541	/nfs/dbraw/zinc/32/25/41/526322541.db2.gz	KOXXMBNSIPVPHE-YSURURNPSA-N	-1	0	492.133	6.287	50	30		JKEARM
[O-]c1c(Br)cc(/C=N/NC(=S)Nc2cc(Cl)ccc2Cl)cc1Br	ZINC000008648753	526322659	/nfs/dbraw/zinc/32/26/59/526322659.db2.gz	JMXCMIVIYGIFGW-KPSZGOFPSA-N	-1	0	498.027	5.545	50	30		JKEARM
[O-]c1c(Cl)cccc1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccccc1Cc1ccccc1	ZINC000003669062	526326248	/nfs/dbraw/zinc/32/62/48/526326248.db2.gz	ODKLJPDLMVTVBN-VTNSRFBWSA-N	-1	0	481.901	8.198	50	30		JKEARM
[O-]c1ccc(/N=C/c2cccc(I)c2O)cc1-c1nc2ccccc2o1	ZINC000003079889	526341271	/nfs/dbraw/zinc/34/12/71/526341271.db2.gz	BSRTVHBFXLSXMO-SSDVNMTOSA-N	-1	0	456.239	5.261	50	30	biogenic	JKEARM
O=C([O-])c1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(c4ccccc4)C3=O)o2)cc1	ZINC000009296724	526358483	/nfs/dbraw/zinc/35/84/83/526358483.db2.gz	OSQMSFFQFBLXJV-NQTPETEBSA-N	-1	0	466.518	6.453	50	30		JKEARM
O=C([O-])c1ccc(-c2ccc(C=NN=c3nc(Nc4ccccc4)[nH]c(N4CCCCC4)n3)o2)cc1	ZINC000009310328	526359312	/nfs/dbraw/zinc/35/93/12/526359312.db2.gz	VVLOYJYWFVYSAA-WPWMEQJKSA-N	-1	0	483.532	5.010	50	30		JKEARM
O=C([O-])c1cccc(-n2cccc2/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c1	ZINC000009720799	526387574	/nfs/dbraw/zinc/38/75/74/526387574.db2.gz	PHJZUCMCXCKLDH-JXKYSLRESA-N	-1	0	469.522	5.573	50	30		JKEARM
S=c1[n-]nc(CCN2c3ccccc3Sc3ccccc32)n1N=Cc1ccc2c(c1)OCO2	ZINC000019808743	526388190	/nfs/dbraw/zinc/38/81/90/526388190.db2.gz	WXAQVPJPTCEGIO-AFUMVMLFSA-N	-1	0	473.583	5.397	50	30		JKEARM
O=C([O-])c1ccccc1NN=C1C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21	ZINC000020615725	526396514	/nfs/dbraw/zinc/39/65/14/526396514.db2.gz	LUVTYOJKDZHGMC-LHLOQNFPSA-N	-1	0	484.737	5.164	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccco1	ZINC000009043240	526823961	/nfs/dbraw/zinc/82/39/61/526823961.db2.gz	XXXHOULYSRSLEN-GOSISDBHSA-N	-1	0	499.317	5.574	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccco1	ZINC000009356786	526824035	/nfs/dbraw/zinc/82/40/35/526824035.db2.gz	LUUFWUHQUXDDQS-IBGZPJMESA-N	-1	0	493.541	5.345	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1cccs1	ZINC000009275673	526833870	/nfs/dbraw/zinc/83/38/70/526833870.db2.gz	HRMSMAMQHMHPAZ-GOSISDBHSA-N	-1	0	470.934	5.933	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1cccs1	ZINC000009275676	526833987	/nfs/dbraw/zinc/83/39/87/526833987.db2.gz	HRMSMAMQHMHPAZ-SFHVURJKSA-N	-1	0	470.934	5.933	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1cccs1	ZINC000009353325	526834379	/nfs/dbraw/zinc/83/43/79/526834379.db2.gz	WNJSPXHCVBTRFX-GOSISDBHSA-N	-1	0	481.486	5.188	50	30		JKEARM
O=c1c(N=Nc2cccc(C(F)(F)F)c2)c(CSc2ccc(Cl)cc2)[n-]n1-c1ccccc1	ZINC000022204378	526949188	/nfs/dbraw/zinc/94/91/88/526949188.db2.gz	UXQVSGOLQPZSCI-ANYBSYGZSA-N	-1	0	488.922	6.322	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000009270919	526961449	/nfs/dbraw/zinc/96/14/49/526961449.db2.gz	SYDJGJWHFFDKIK-SFHVURJKSA-N	-1	0	459.354	5.850	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000009045802	526961737	/nfs/dbraw/zinc/96/17/37/526961737.db2.gz	LNKFYWNNGPGTIB-INIZCTEOSA-N	-1	0	465.383	5.911	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)sc1C	ZINC000009043232	526961799	/nfs/dbraw/zinc/96/17/99/526961799.db2.gz	NSVOHTODGHQUSB-GOSISDBHSA-N	-1	0	487.350	5.444	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)sc1C	ZINC000009043234	526961850	/nfs/dbraw/zinc/96/18/50/526961850.db2.gz	NSVOHTODGHQUSB-SFHVURJKSA-N	-1	0	487.350	5.444	50	30		JKEARM
O=C1Nc2ccc(Br)cc2C1=N[N-]c1nc(-c2ccc(-c3ccccc3)cc2)cs1	ZINC000012367498	527089094	/nfs/dbraw/zinc/08/90/94/527089094.db2.gz	HTBKAQZLMJVHHD-UHFFFAOYSA-N	-1	0	475.371	6.008	50	30		JKEARM
O=C(C=Cc1ccc(OCc2ccccn2)cc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000040153180	527159521	/nfs/dbraw/zinc/15/95/21/527159521.db2.gz	KFANHMGVIQOFGD-IZZDOVSWSA-N	-1	0	463.342	5.326	50	30		JKEARM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc3nc(-c4ccc(Cl)cc4)oc3c2)c1	ZINC000003082913	527326611	/nfs/dbraw/zinc/32/66/11/527326611.db2.gz	LUYXZMTVAHQIRM-AUEPDCJTSA-N	-1	0	472.682	6.275	50	30		JKEARM
O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2ccc(I)cc2)c1[O-])CCCC3	ZINC000009041902	527341089	/nfs/dbraw/zinc/34/10/89/527341089.db2.gz	SSLNDPJPBVYKGX-UFFVCSGVSA-N	-1	0	462.243	5.281	50	30		JKEARM
O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(-c3ccc(Br)cc3)nn2Cc2ccccc2)c1	ZINC000038176506	527369140	/nfs/dbraw/zinc/36/91/40/527369140.db2.gz	YTNPVZUENJOPBB-AFUMVMLFSA-N	-1	0	477.318	5.725	50	30		JKEARM
Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Cl)cc([N+](=O)[O-])c1[O-])C1=C(CC(C)(C)CC1=O)N2	ZINC000015912809	527553458	/nfs/dbraw/zinc/55/34/58/527553458.db2.gz	CCOAPWFXUVFTDU-NRFANRHFSA-N	-1	0	478.936	5.649	50	30		JKEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000027551477	527579364	/nfs/dbraw/zinc/57/93/64/527579364.db2.gz	ZWMVFKYRRIGRFP-YYVWFHOOSA-N	-1	0	488.367	5.616	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102368771	534968272	/nfs/dbraw/zinc/96/82/72/534968272.db2.gz	DXHSBVJZQQXZLU-LFVOPCPISA-N	-1	0	454.935	5.210	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000102368943	534968936	/nfs/dbraw/zinc/96/89/36/534968936.db2.gz	SFYBAZCWGMIABD-LFVOPCPISA-N	-1	0	499.386	5.319	50	30		JKEARM
CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102881656	535093518	/nfs/dbraw/zinc/09/35/18/535093518.db2.gz	LBKRDABKPPGKRB-AYWGPLOBSA-N	-1	0	464.493	5.317	50	30		JKEARM
CC(C)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102518788	535373875	/nfs/dbraw/zinc/37/38/75/535373875.db2.gz	BZWDAWLEPNMPTA-JBCNATCCSA-N	-1	0	462.502	5.778	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000102866008	535441944	/nfs/dbraw/zinc/44/19/44/535441944.db2.gz	RVEAWXFMFFOWPE-NHFXJNLRSA-N	-1	0	496.997	6.036	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000102536663	535442089	/nfs/dbraw/zinc/44/20/89/535442089.db2.gz	BSFWZNYDIAZZIJ-MRJHHRETSA-N	-1	0	494.956	5.876	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000102927089	535442396	/nfs/dbraw/zinc/44/23/96/535442396.db2.gz	FNSUSEHEZUASNP-HOGKFDNTSA-N	-1	0	492.503	5.600	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccccc3OC)sc2c1	ZINC000102519014	535442532	/nfs/dbraw/zinc/44/25/32/535442532.db2.gz	VIHGQKOXRFBNMP-MOBKVPTQSA-N	-1	0	490.537	5.231	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102509596	535442567	/nfs/dbraw/zinc/44/25/67/535442567.db2.gz	QSEMUEWIVXAXPX-YDJIHCHBSA-N	-1	0	480.929	5.568	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102500660	535442691	/nfs/dbraw/zinc/44/26/91/535442691.db2.gz	UHMWXDXZZPKRCO-MRJHHRETSA-N	-1	0	478.501	5.362	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3F)sc2c1	ZINC000102482834	535443038	/nfs/dbraw/zinc/44/30/38/535443038.db2.gz	JMFQNQWTLJWBTP-YDJIHCHBSA-N	-1	0	464.474	5.053	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102735514	535827977	/nfs/dbraw/zinc/82/79/77/535827977.db2.gz	LDLXJWGSSYBZGH-MRJHHRETSA-N	-1	0	462.502	5.526	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102706025	535829556	/nfs/dbraw/zinc/82/95/56/535829556.db2.gz	ASDWWGLVEBJABA-HOGKFDNTSA-N	-1	0	476.504	5.763	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000102715698	535830822	/nfs/dbraw/zinc/83/08/22/535830822.db2.gz	RLUOJFZUIOAZFW-JBCNATCCSA-N	-1	0	489.509	5.295	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000102857426	536568895	/nfs/dbraw/zinc/56/88/95/536568895.db2.gz	IGIHJFLUFJBIBE-JBCNATCCSA-N	-1	0	494.931	5.724	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cccc(F)c2)cc1	ZINC000102502991	536569507	/nfs/dbraw/zinc/56/95/07/536569507.db2.gz	BIRDXHOBDPDITQ-MOBKVPTQSA-N	-1	0	490.512	5.079	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1cccc(Oc2ccccc2)c1	ZINC000102496778	536852941	/nfs/dbraw/zinc/85/29/41/536852941.db2.gz	RLFHPEPSASVJRT-ZHHPLPSFSA-N	-1	0	463.917	5.200	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Cl)cc1	ZINC000102710694	536853953	/nfs/dbraw/zinc/85/39/53/536853953.db2.gz	LFCLULPTFCUJDX-IUKMQXEJSA-N	-1	0	491.971	5.296	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000102697326	536854827	/nfs/dbraw/zinc/85/48/27/536854827.db2.gz	FPIHXKCUNAVOBD-NPJIAGGLSA-N	-1	0	491.971	5.296	50	30		JKEARM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)c(Cl)c2)c1	ZINC000102803533	537073984	/nfs/dbraw/zinc/07/39/84/537073984.db2.gz	NZMUYFQPZHQUEY-NHFXJNLRSA-N	-1	0	455.297	5.023	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1	ZINC000000634252	553720148	/nfs/dbraw/zinc/72/01/48/553720148.db2.gz	VOUMWJZNPMKKEP-INIZCTEOSA-N	-1	0	464.305	5.075	50	30		JKEARM
CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(F)cc2)nc1C	ZINC000000702930	553761740	/nfs/dbraw/zinc/76/17/40/553761740.db2.gz	OFMIUCZYHCNKRE-HXUWFJFHSA-N	-1	0	476.485	5.322	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(Cl)c(Cl)c2)s1	ZINC000000703149	553762427	/nfs/dbraw/zinc/76/24/27/553762427.db2.gz	QCPKQGCRMDOFFL-GOSISDBHSA-N	-1	0	486.336	5.682	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1	ZINC000000703148	553762503	/nfs/dbraw/zinc/76/25/03/553762503.db2.gz	QCPKQGCRMDOFFL-SFHVURJKSA-N	-1	0	486.336	5.682	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2cccc(C(=O)[O-])c2)o1	ZINC000000828265	553789554	/nfs/dbraw/zinc/78/95/54/553789554.db2.gz	DDTIKTBYSDGNFN-NDEPHWFRSA-N	-1	0	463.533	7.108	50	30		JKEARM
COc1ccc(/N=C2/S/C(=C\c3cc(Br)cc(Cl)c3[O-])C(=O)N2C)cc1	ZINC000001014373	553899750	/nfs/dbraw/zinc/89/97/50/553899750.db2.gz	XPUHYKWNQHWVQK-IRNZGAOUSA-N	-1	0	453.745	5.051	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(OCCC(C)C)c2)o1	ZINC000001019957	553900386	/nfs/dbraw/zinc/90/03/86/553900386.db2.gz	ZXTUTZGGPZSWFI-HXUWFJFHSA-N	-1	0	452.532	5.252	50	30		JKEARM
O=C1c2ccccc2S/C1=C\c1cc(Br)cc(I)c1[O-]	ZINC000001061495	553903057	/nfs/dbraw/zinc/90/30/57/553903057.db2.gz	YKDFDYFYFUHJGJ-MLPAPPSSSA-N	-1	0	459.102	5.089	50	30		JKEARM
COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000001097616	553906948	/nfs/dbraw/zinc/90/69/48/553906948.db2.gz	SDUCGNJMNAKSTA-URAOTHONSA-N	-1	0	496.563	5.461	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)[C@@H]2c2ccccc2F)o1	ZINC000001136833	553915149	/nfs/dbraw/zinc/91/51/49/553915149.db2.gz	JDBOMAZVKJLDCN-LJQANCHMSA-N	-1	0	468.893	5.773	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000001153788	553917440	/nfs/dbraw/zinc/91/74/40/553917440.db2.gz	UUWGFTCTMJAXGB-LJQANCHMSA-N	-1	0	454.935	5.367	50	30		JKEARM
COc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2ccc(NC(C)=O)cc2)c1[O-]	ZINC000001193673	553931072	/nfs/dbraw/zinc/93/10/72/553931072.db2.gz	ZWQULGQEMXZDOK-LQKURTRISA-N	-1	0	453.498	5.515	50	30		JKEARM
CN1CCc2c(sc(/N=C/c3cc(Cl)cc(Br)c3[O-])c2C(=O)OC(C)(C)C)C1	ZINC000001307525	553941142	/nfs/dbraw/zinc/94/11/42/553941142.db2.gz	VGTHVRZXPMJUFA-NUGSKGIGSA-N	-1	0	485.831	5.563	50	30		JKEARM
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@@H]3c2ccccc2F)cc1	ZINC000001409028	553966310	/nfs/dbraw/zinc/96/63/10/553966310.db2.gz	CAELDANLKUNNJS-WENCNXQZSA-N	-1	0	498.554	5.900	50	30		JKEARM
Cc1cccc2oc(-c3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3[O-])nc21	ZINC000001435240	553971783	/nfs/dbraw/zinc/97/17/83/553971783.db2.gz	NDWLQFZJYLNAFE-YSURURNPSA-N	-1	0	451.276	5.751	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(OC(C)C)cc2)no1	ZINC000001450448	553973665	/nfs/dbraw/zinc/97/36/65/553973665.db2.gz	BUZJUIODRPQNBF-NRFANRHFSA-N	-1	0	452.894	5.207	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1	ZINC000001450449	553973807	/nfs/dbraw/zinc/97/38/07/553973807.db2.gz	BUZJUIODRPQNBF-OAQYLSRUSA-N	-1	0	452.894	5.207	50	30		JKEARM
O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2[O-])c1)c1ccc(F)cc1	ZINC000001502283	553977735	/nfs/dbraw/zinc/97/77/35/553977735.db2.gz	PQBHZIMFMXFWLT-BHGWPJFGSA-N	-1	0	492.142	6.059	50	30		JKEARM
CCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1[N-]N=C(C#N)C#N	ZINC000001739346	553985410	/nfs/dbraw/zinc/98/54/10/553985410.db2.gz	GVDUPXZJEOAAJP-UHFFFAOYSA-N	-1	0	451.511	5.622	50	30		JKEARM
COc1cc(C=Nn2c(=S)[n-]nc2C(C)C)ccc1OCc1c(Cl)ccc(Cl)c1Cl	ZINC000001807369	553991872	/nfs/dbraw/zinc/99/18/72/553991872.db2.gz	SZMSIFKSFUQZCZ-PGGKNCGUSA-N	-1	0	485.824	6.494	50	30		JKEARM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1	ZINC000001878351	554000105	/nfs/dbraw/zinc/00/01/05/554000105.db2.gz	AHBFOASNDXMQDU-BHGWPJFGSA-N	-1	0	486.709	6.199	50	30		JKEARM
Cc1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4[O-])c3C)nc2c1	ZINC000001883298	554000445	/nfs/dbraw/zinc/00/04/45/554000445.db2.gz	QFJLLWDMQADBBU-OPEKNORGSA-N	-1	0	455.739	6.984	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc2sc(-c3ccccc3)nc2c1	ZINC000001952078	554006584	/nfs/dbraw/zinc/00/65/84/554006584.db2.gz	LUBYIGSHFLIWHX-FOKLQQMPSA-N	-1	0	488.204	6.945	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2	ZINC000002050143	554010440	/nfs/dbraw/zinc/01/04/40/554010440.db2.gz	FNCLDKFKPYIPOR-UHFFFAOYSA-N	-1	0	481.849	5.815	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2	ZINC000002050089	554010456	/nfs/dbraw/zinc/01/04/56/554010456.db2.gz	MVCIHNZGBQHONN-UHFFFAOYSA-N	-1	0	465.394	5.300	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1	ZINC000002186827	554083534	/nfs/dbraw/zinc/08/35/34/554083534.db2.gz	JAUBSRHJUJJEPL-NDEPHWFRSA-N	-1	0	497.978	7.761	50	30		JKEARM
CCc1c(C)sc([N-]C(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)c1C#N	ZINC000002279055	554130218	/nfs/dbraw/zinc/13/02/18/554130218.db2.gz	NIZNKPLVLPKEGX-UHFFFAOYSA-N	-1	0	469.838	5.807	50	30		JKEARM
Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)S2)c1	ZINC000002304617	554141180	/nfs/dbraw/zinc/14/11/80/554141180.db2.gz	SWGPWYBLTQZMLJ-JAIQZWGSSA-N	-1	0	452.919	5.807	50	30		JKEARM
CCc1c(C)sc([N-]C(NC(=O)CCc2ccccc2)(C(F)(F)F)C(F)(F)F)c1C#N	ZINC000002345951	554158968	/nfs/dbraw/zinc/15/89/68/554158968.db2.gz	HMGSVTDLVSPZQZ-UHFFFAOYSA-N	-1	0	463.447	5.472	50	30		JKEARM
CC1(C)CC2=C(C(=O)C1)[C@@]([N-]c1nc3ccccc3s1)(C(F)(F)F)C(=O)N2Cc1cccnc1	ZINC000002418527	554196851	/nfs/dbraw/zinc/19/68/51/554196851.db2.gz	OSMFHVVDYDTGKM-QHCPKHFHSA-N	-1	0	486.519	5.090	50	30		JKEARM
CCCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c([O-])c2ccccc21	ZINC000002597782	554239889	/nfs/dbraw/zinc/23/98/89/554239889.db2.gz	LRLWAGMEOHKAPO-UHFFFAOYSA-N	-1	0	498.048	6.973	50	30		JKEARM
COc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)Cl)cc1COc1ccc(C(C)C)cc1	ZINC000002791834	554347468	/nfs/dbraw/zinc/34/74/68/554347468.db2.gz	ZTXAJVOEFHVPBM-OPEKNORGSA-N	-1	0	466.941	5.448	50	30		JKEARM
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)c1C	ZINC000002884353	554405500	/nfs/dbraw/zinc/40/55/00/554405500.db2.gz	KQININBTULLFPN-UHFFFAOYSA-N	-1	0	453.951	5.076	50	30		JKEARM
O=C(N=S(=O)([O-])c1cnccc1Sc1cccc(Cl)c1)Nc1ccc(Cl)cc1	ZINC000006235191	554520374	/nfs/dbraw/zinc/52/03/74/554520374.db2.gz	JMZKPTPLGSBKFO-UHFFFAOYSA-N	-1	0	454.360	5.254	50	30		JKEARM
[O-]c1c(I)cc(I)cc1/C=N/c1ccc2ccccc2c1	ZINC000008384584	554567632	/nfs/dbraw/zinc/56/76/32/554567632.db2.gz	BNXBBUPWWYRKNS-KEBDBYFISA-N	-1	0	499.089	5.505	50	30		JKEARM
CCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\[O-]	ZINC000008385928	554568912	/nfs/dbraw/zinc/56/89/12/554568912.db2.gz	KNFINYGTLWGAMD-WJTDDFOZSA-N	-1	0	469.494	6.008	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cc(Cl)ccc1C	ZINC000008396613	554571497	/nfs/dbraw/zinc/57/14/97/554571497.db2.gz	UYIVAOARXDHKEZ-XIEYBQDHSA-N	-1	0	488.798	5.725	50	30		JKEARM
C=CCCCCCCCCCCCCCC[C@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1)C(=O)[O-]	ZINC000008397145	554571950	/nfs/dbraw/zinc/57/19/50/554571950.db2.gz	OSCANHQPEAEJAV-XMMPIXPASA-N	-1	0	497.680	6.591	50	30		JKEARM
CC(=O)N(C)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000008397656	554572660	/nfs/dbraw/zinc/57/26/60/554572660.db2.gz	DGNYRHKCRRLOIZ-QCWLDUFUSA-N	-1	0	494.580	5.012	50	30		JKEARM
COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)S/C1=N\c1ccccc1	ZINC000008400420	554575470	/nfs/dbraw/zinc/57/54/70/554575470.db2.gz	PONXSUPXPQRWOU-NKXCCORXSA-N	-1	0	488.565	5.214	50	30		JKEARM
COc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3o2)cc1	ZINC000008427291	554582531	/nfs/dbraw/zinc/58/25/31/554582531.db2.gz	KZGBEEKVTVRWIT-FOKLQQMPSA-N	-1	0	468.263	5.630	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3F)CC(=O)C2[C@H]1c1ccccc1	ZINC000008737919	554639500	/nfs/dbraw/zinc/63/95/00/554639500.db2.gz	MDGRJMPMLUDARI-ADXZGYQBSA-N	-1	0	484.527	5.591	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3F)CC(=O)C2[C@@H]1c1ccccc1	ZINC000008737922	554639542	/nfs/dbraw/zinc/63/95/42/554639542.db2.gz	MDGRJMPMLUDARI-XBBWARJSSA-N	-1	0	484.527	5.591	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008739933	554641756	/nfs/dbraw/zinc/64/17/56/554641756.db2.gz	PJNJEVQHTUSNKR-IBGZPJMESA-N	-1	0	459.285	5.081	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008739932	554641843	/nfs/dbraw/zinc/64/18/43/554641843.db2.gz	PJNJEVQHTUSNKR-LJQANCHMSA-N	-1	0	459.285	5.081	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1	ZINC000008740776	554642819	/nfs/dbraw/zinc/64/28/19/554642819.db2.gz	APEYTFLSKZQIOY-JOCHJYFZSA-N	-1	0	490.537	5.252	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1	ZINC000008740777	554642846	/nfs/dbraw/zinc/64/28/46/554642846.db2.gz	APEYTFLSKZQIOY-QFIPXVFZSA-N	-1	0	490.537	5.252	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(C(=O)OC)cc3)sc2c1	ZINC000008744082	554647151	/nfs/dbraw/zinc/64/71/51/554647151.db2.gz	AFGCDSNVWBJVJI-OAQYLSRUSA-N	-1	0	488.521	5.021	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)cc2)no1	ZINC000008744092	554647230	/nfs/dbraw/zinc/64/72/30/554647230.db2.gz	DUTBLMKYUJGDHE-OAQYLSRUSA-N	-1	0	452.894	5.207	50	30		JKEARM
COc1ccccc1[C@@H]1C(=C([O-])c2ccc(F)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000008817076	554699602	/nfs/dbraw/zinc/69/96/02/554699602.db2.gz	OZOLNMYHEDANEZ-OAQYLSRUSA-N	-1	0	478.476	5.366	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(F)c2)o1	ZINC000008817923	554701240	/nfs/dbraw/zinc/70/12/40/554701240.db2.gz	HXSWAPLRMQWVKB-OAQYLSRUSA-N	-1	0	462.502	5.737	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccc(Br)c2)no1	ZINC000008827778	554717759	/nfs/dbraw/zinc/71/77/59/554717759.db2.gz	HCGAVPSFKRXFFM-FQEVSTJZSA-N	-1	0	479.286	5.275	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(-c2cn3ccccc3n2)cc1	ZINC000008834472	554732424	/nfs/dbraw/zinc/73/24/24/554732424.db2.gz	LHRGEUBYWYMECK-FOKLQQMPSA-N	-1	0	471.152	5.983	50	30		JKEARM
Cc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000008836044	554735662	/nfs/dbraw/zinc/73/56/62/554735662.db2.gz	VWYYSUICMCMCEK-IBGZPJMESA-N	-1	0	450.516	5.588	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000008837951	554739144	/nfs/dbraw/zinc/73/91/44/554739144.db2.gz	WNXCFQRAKHJHOY-IBGZPJMESA-N	-1	0	450.516	5.588	50	30		JKEARM
CC(C)(C)c1ccc(-c2nc(SCC(=O)N3CCCc4ccccc43)[n-]c(=O)c2C#N)cc1	ZINC000008844195	554741380	/nfs/dbraw/zinc/74/13/80/554741380.db2.gz	RUILKTSSKQRMMZ-UHFFFAOYSA-N	-1	0	458.587	5.090	50	30		JKEARM
Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc(O)c2)cc1Br	ZINC000008846475	554745111	/nfs/dbraw/zinc/74/51/11/554745111.db2.gz	PRZODZPINUTKNJ-NRFANRHFSA-N	-1	0	498.760	5.899	50	30		JKEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(C(C)C)cc2)cc1	ZINC000008854754	554750304	/nfs/dbraw/zinc/75/03/04/554750304.db2.gz	INCONPNGWHZIRK-DEOSSOPVSA-N	-1	0	465.546	5.042	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1cccs1	ZINC000008856128	554752057	/nfs/dbraw/zinc/75/20/57/554752057.db2.gz	JLYAGVJOKHVVCE-MQNRADLISA-N	-1	0	462.527	5.107	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(Br)cc2)no1	ZINC000008861980	554759285	/nfs/dbraw/zinc/75/92/85/554759285.db2.gz	XLMXTRXHLIKQFN-HXUWFJFHSA-N	-1	0	479.286	5.275	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1C=NN=c1nc(Nc2ccc(F)cc2)[nH]c(N2CCCCC2)n1	ZINC000008872127	554768351	/nfs/dbraw/zinc/76/83/51/554768351.db2.gz	RXUIKDWUJMUPLE-BRJLIKDPSA-N	-1	0	476.343	5.203	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1	ZINC000008894847	554784260	/nfs/dbraw/zinc/78/42/60/554784260.db2.gz	ONQOPHWYYIVZAT-NRFANRHFSA-N	-1	0	495.329	5.093	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000008894844	554784288	/nfs/dbraw/zinc/78/42/88/554784288.db2.gz	ONQOPHWYYIVZAT-OAQYLSRUSA-N	-1	0	495.329	5.093	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000008896042	554785372	/nfs/dbraw/zinc/78/53/72/554785372.db2.gz	BUHSXWIPJPMECB-OAQYLSRUSA-N	-1	0	497.345	5.317	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000008896772	554786840	/nfs/dbraw/zinc/78/68/40/554786840.db2.gz	CJLSZWAQOKMXRY-JOCHJYFZSA-N	-1	0	493.357	5.414	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000008900629	554793351	/nfs/dbraw/zinc/79/33/51/554793351.db2.gz	KMEDKXMWOJMEGZ-SFHVURJKSA-N	-1	0	477.344	5.989	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Br)cc1	ZINC000008904823	554799186	/nfs/dbraw/zinc/79/91/86/554799186.db2.gz	FEZSKTJAKVABSS-INIZCTEOSA-N	-1	0	475.751	5.342	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccco3)sc2c1	ZINC000008913968	554807148	/nfs/dbraw/zinc/80/71/48/554807148.db2.gz	GUWPCCKJVCEIQG-FQEVSTJZSA-N	-1	0	464.930	5.888	50	30		JKEARM
N#Cc1ccccc1Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21	ZINC000008915120	554808408	/nfs/dbraw/zinc/80/84/08/554808408.db2.gz	XRTXMXCIFIAHBX-YDZHTSKRSA-N	-1	0	480.911	5.085	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000008921485	554818430	/nfs/dbraw/zinc/81/84/30/554818430.db2.gz	HHTWFBDPKGSUDI-QFIPXVFZSA-N	-1	0	464.880	5.220	50	30		JKEARM
CCOc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000008951971	554835077	/nfs/dbraw/zinc/83/50/77/554835077.db2.gz	ZKKGBZFLIXBGSN-RMLRFSFXSA-N	-1	0	467.554	5.428	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000008973558	554844447	/nfs/dbraw/zinc/84/44/47/554844447.db2.gz	MGKIXJCGVXOGEI-IBGZPJMESA-N	-1	0	477.523	5.357	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000008973381	554844516	/nfs/dbraw/zinc/84/45/16/554844516.db2.gz	LUJGTLQZVMKGHA-LJQANCHMSA-N	-1	0	493.522	5.058	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000008973723	554844972	/nfs/dbraw/zinc/84/49/72/554844972.db2.gz	WOVKYWWLNVBNDR-OAQYLSRUSA-N	-1	0	478.932	6.180	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(OC)cc3)sc2c1	ZINC000008973833	554845158	/nfs/dbraw/zinc/84/51/58/554845158.db2.gz	KUOUBYSAXIBWCL-NRFANRHFSA-N	-1	0	476.510	5.080	50	30		JKEARM
COc1ccccc1[C@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000008973756	554845312	/nfs/dbraw/zinc/84/53/12/554845312.db2.gz	WECBTFHORFDORD-NRFANRHFSA-N	-1	0	494.931	5.880	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000008973886	554845347	/nfs/dbraw/zinc/84/53/47/554845347.db2.gz	PZJXGCJAGATMQI-QFIPXVFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1	ZINC000008981194	554847012	/nfs/dbraw/zinc/84/70/12/554847012.db2.gz	FPARVFJAASOQJA-OAQYLSRUSA-N	-1	0	460.486	5.227	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008996589	554857265	/nfs/dbraw/zinc/85/72/65/554857265.db2.gz	MJDRNZBNSYHWGG-OAQYLSRUSA-N	-1	0	487.339	5.862	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)no1	ZINC000008996630	554857621	/nfs/dbraw/zinc/85/76/21/554857621.db2.gz	XHCPLIAVKNPHKP-SFHVURJKSA-N	-1	0	473.710	5.182	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008996634	554857706	/nfs/dbraw/zinc/85/77/06/554857706.db2.gz	VPQUNQWBVQVPDE-FQEVSTJZSA-N	-1	0	473.312	5.471	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000009007784	554861245	/nfs/dbraw/zinc/86/12/45/554861245.db2.gz	NHPXMSLWGBZUOD-HXUWFJFHSA-N	-1	0	468.387	5.397	50	30		JKEARM
CCOc1ccccc1NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[n-]1	ZINC000009042119	554869278	/nfs/dbraw/zinc/86/92/78/554869278.db2.gz	WMTVIOKMGLKZQA-UHFFFAOYSA-N	-1	0	462.575	5.148	50	30		JKEARM
CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1	ZINC000009056609	554875211	/nfs/dbraw/zinc/87/52/11/554875211.db2.gz	BLGBHHBSHMIPLN-PCLIKHOPSA-N	-1	0	479.536	5.941	50	30		JKEARM
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@H](C(=O)[O-])c3ccccc3)n2)c(OC)c1	ZINC000009192526	554965566	/nfs/dbraw/zinc/96/55/66/554965566.db2.gz	DLPYNSKOACWFJF-FQEVSTJZSA-N	-1	0	474.460	5.574	50	30		JKEARM
Cc1ccc(-c2csc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(C)cc3)n2)cc1	ZINC000009354782	555119189	/nfs/dbraw/zinc/11/91/89/555119189.db2.gz	HRNYULXQWNVZNT-UHFFFAOYSA-N	-1	0	463.584	5.864	50	30		JKEARM
CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3cccc4ccccc43)sc2C1	ZINC000009434886	555205803	/nfs/dbraw/zinc/20/58/03/555205803.db2.gz	UCDWLEKSBZCMIH-QGZVFWFLSA-N	-1	0	461.656	6.441	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009461631	555229450	/nfs/dbraw/zinc/22/94/50/555229450.db2.gz	LFWSAMPENLOPQA-HSZRJFAPSA-N	-1	0	458.470	5.301	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000009464292	555236106	/nfs/dbraw/zinc/23/61/06/555236106.db2.gz	SYPVKVNDRVIGLF-HXUWFJFHSA-N	-1	0	455.297	5.180	50	30		JKEARM
N#Cc1c2nc3ccccc3n2c(-c2ccc(Cl)c(Cl)c2)cc1/C=C/c1ccc(C(=O)[O-])cc1	ZINC000013138116	555334687	/nfs/dbraw/zinc/33/46/87/555334687.db2.gz	TVILJASWYYGNII-JXMROGBWSA-N	-1	0	484.342	7.202	50	30		JKEARM
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1[O-]	ZINC000009660041	555363640	/nfs/dbraw/zinc/36/36/40/555363640.db2.gz	DQFBWDHJGJNSJR-FSJBWODESA-N	-1	0	470.279	5.074	50	30		JKEARM
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c1[O-]	ZINC000013476027	555402861	/nfs/dbraw/zinc/40/28/61/555402861.db2.gz	AWHCZJRKIBMNKO-FOKLQQMPSA-N	-1	0	468.263	5.630	50	30		JKEARM
O=C1C(=O)N(c2nc3ccccc3s2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009601049	555424982	/nfs/dbraw/zinc/42/49/82/555424982.db2.gz	NFLMQODOAPAYKN-FQEVSTJZSA-N	-1	0	464.905	5.872	50	30		JKEARM
CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O	ZINC000013536285	555488696	/nfs/dbraw/zinc/48/86/96/555488696.db2.gz	MPDGHEJMBKOTSU-XYSQMRJRSA-N	-1	0	470.694	6.413	50	30		JKEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000013551469	555492074	/nfs/dbraw/zinc/49/20/74/555492074.db2.gz	RUUQNKVGEZVQKY-LJQANCHMSA-N	-1	0	480.542	5.046	50	30		JKEARM
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1	ZINC000019832197	555506012	/nfs/dbraw/zinc/50/60/12/555506012.db2.gz	IIKWPVBIIQPWRD-KBMIEXCESA-N	-1	0	476.529	5.005	50	30		JKEARM
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1	ZINC000019832195	555506036	/nfs/dbraw/zinc/50/60/36/555506036.db2.gz	IIKWPVBIIQPWRD-UQBPGWFLSA-N	-1	0	476.529	5.005	50	30		JKEARM
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1	ZINC000019832196	555506075	/nfs/dbraw/zinc/50/60/75/555506075.db2.gz	IIKWPVBIIQPWRD-DFBJGRDBSA-N	-1	0	476.529	5.005	50	30		JKEARM
O=C1C(=O)N(c2ccccn2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000013571584	555510062	/nfs/dbraw/zinc/51/00/62/555510062.db2.gz	OOVLMEFOTCOBFV-LJQANCHMSA-N	-1	0	469.722	5.280	50	30		JKEARM
COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1Br	ZINC000019861033	555520238	/nfs/dbraw/zinc/52/02/38/555520238.db2.gz	JYXRFOAAERAAAY-DJKKODMXSA-N	-1	0	468.174	5.023	50	30		JKEARM
COc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)[O-])C2=C1C(=O)CC(C)(C)C2	ZINC000019890674	555529799	/nfs/dbraw/zinc/52/97/99/555529799.db2.gz	RSYZLTJXDCWBLH-UHFFFAOYSA-N	-1	0	471.981	5.119	50	30		JKEARM
O=C([O-])CN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc(Cl)cc2)C2=C1CCCC2=O	ZINC000019890671	555529856	/nfs/dbraw/zinc/52/98/56/555529856.db2.gz	NSDLOOWTKMAZRP-UHFFFAOYSA-N	-1	0	491.971	5.417	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N\c1ccc(Cl)c(C(=O)[O-])c1	ZINC000013712591	555589941	/nfs/dbraw/zinc/58/99/41/555589941.db2.gz	XREIJXNQCQDBBZ-IUZGCEMZSA-N	-1	0	473.337	6.185	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cccc2Cl)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000013756414	555610614	/nfs/dbraw/zinc/61/06/14/555610614.db2.gz	KDAHOMAZEPQXTP-IADYIPOJSA-N	-1	0	492.391	6.336	50	30		JKEARM
CC(C)c1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1	ZINC000020052388	555620068	/nfs/dbraw/zinc/62/00/68/555620068.db2.gz	ZLZXDIHMUKLPJG-CFWGEQFBSA-N	-1	0	467.521	5.691	50	30	biogenic	JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C(=O)c5ccccc5)cc4)c3=O)n2)cc1	ZINC000013898623	555645121	/nfs/dbraw/zinc/64/51/21/555645121.db2.gz	GKIFIEWOPVLSMG-KRUMMXJUSA-N	-1	0	495.564	5.240	50	30		JKEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000020130187	555655914	/nfs/dbraw/zinc/65/59/14/555655914.db2.gz	LJLBJUHROKUOIS-FQEVSTJZSA-N	-1	0	462.329	5.217	50	30		JKEARM
COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1CSc1nc(C(F)F)cc(C)c1C#N	ZINC000013959793	555662638	/nfs/dbraw/zinc/66/26/38/555662638.db2.gz	FSFWIHAQXKHTLE-MWRNPHMMSA-N	-1	0	496.515	5.200	50	30		JKEARM
COc1ccc(Br)cc1/C([O-])=N/c1c(=O)oc2ccccc2c1NCc1ccccc1	ZINC000020258460	555744097	/nfs/dbraw/zinc/74/40/97/555744097.db2.gz	UFEBEYYHZCNXMD-UHFFFAOYSA-N	-1	0	479.330	5.813	50	30		JKEARM
CC[C@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1cccc2ccccc21	ZINC000020573062	555824886	/nfs/dbraw/zinc/82/48/86/555824886.db2.gz	CHZHKHHEKQONBA-QHCPKHFHSA-N	-1	0	483.597	5.037	50	30		JKEARM
Cc1cccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[n-]2)c1C	ZINC000015859788	556030949	/nfs/dbraw/zinc/03/09/49/556030949.db2.gz	SCZOIYRETIBMQE-QGZVFWFLSA-N	-1	0	460.603	5.755	50	30		JKEARM
Cc1cccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[n-]2)c1C	ZINC000015859789	556030996	/nfs/dbraw/zinc/03/09/96/556030996.db2.gz	SCZOIYRETIBMQE-KRWDZBQOSA-N	-1	0	460.603	5.755	50	30		JKEARM
Cc1ccc(C)c(NC(=O)[C@H](C)Sc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[n-]2)c1	ZINC000015859791	556031353	/nfs/dbraw/zinc/03/13/53/556031353.db2.gz	PTZCYEBQMGZNIE-KRWDZBQOSA-N	-1	0	460.603	5.755	50	30		JKEARM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCC(c2ccccc2)CC1	ZINC000012561858	556055399	/nfs/dbraw/zinc/05/53/99/556055399.db2.gz	OTZRXIRKLUMBET-UHFFFAOYSA-N	-1	0	494.573	5.530	50	30		JKEARM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1N=NC1CCCCCCC1	ZINC000012589360	556085621	/nfs/dbraw/zinc/08/56/21/556085621.db2.gz	SNNRYOODPWTCTP-UHFFFAOYSA-N	-1	0	450.948	5.561	50	30		JKEARM
O=C([O-])[C@@H]1CC(=O)N(CC(c2ccccc2)c2ccccc2)/C(=N/c2ccc(Cl)cc2)S1	ZINC000012628545	556092979	/nfs/dbraw/zinc/09/29/79/556092979.db2.gz	LCRNNGDQBFDEGK-YMVPSHTBSA-N	-1	0	464.974	5.578	50	30		JKEARM
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000012661692	556101473	/nfs/dbraw/zinc/10/14/73/556101473.db2.gz	OAALXLVVEQAVAA-YOQJUOJJSA-N	-1	0	478.504	7.282	50	30	biogenic	JKEARM
CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc4oc(C)nc4c3)ccc2Cl)cc1	ZINC000012759692	556109412	/nfs/dbraw/zinc/10/94/12/556109412.db2.gz	BEQGMMKGEMFHMD-UHFFFAOYSA-N	-1	0	485.949	5.625	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2cccc(F)c2)cc1	ZINC000016993658	556197944	/nfs/dbraw/zinc/19/79/44/556197944.db2.gz	IRRZPXCAJARDIP-NRFANRHFSA-N	-1	0	455.407	5.936	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000016993817	556198013	/nfs/dbraw/zinc/19/80/13/556198013.db2.gz	PINYVWJGRBTTFK-OAQYLSRUSA-N	-1	0	482.414	5.705	50	30		JKEARM
Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(-c3cccc4ccccc43)nc3ccccc32)n1	ZINC000013017159	556209312	/nfs/dbraw/zinc/20/93/12/556209312.db2.gz	CGMZDWFBWLUXIO-QHCPKHFHSA-N	-1	0	477.545	5.853	50	30		JKEARM
CC(=Nc1cc(Cl)ccc1O)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000017123314	556220286	/nfs/dbraw/zinc/22/02/86/556220286.db2.gz	HGVXCKRFPYGNHB-PGGKNCGUSA-N	-1	0	452.845	5.706	50	30		JKEARM
Cc1ccc(SCc2[n-]n(-c3ccccc3)c(=O)c2N=Nc2ccc(Br)cc2)cc1	ZINC000026965355	556267216	/nfs/dbraw/zinc/26/72/16/556267216.db2.gz	PMCNYAMYJZPFBQ-ROMGYVFFSA-N	-1	0	479.403	5.721	50	30		JKEARM
Cc1ccccc1C(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1	ZINC000027500924	556281680	/nfs/dbraw/zinc/28/16/80/556281680.db2.gz	HAUOWTHFQARXKZ-OCSSWDANSA-N	-1	0	499.954	6.856	50	30		JKEARM
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000027551432	556296477	/nfs/dbraw/zinc/29/64/77/556296477.db2.gz	KAMFTODODGMAFU-QHCPKHFHSA-N	-1	0	453.510	5.172	50	30		JKEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000027551439	556296493	/nfs/dbraw/zinc/29/64/93/556296493.db2.gz	DJCXVQUGNWYHAE-FQEVSTJZSA-N	-1	0	480.319	5.356	50	30		JKEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(Br)cc1	ZINC000027551467	556296571	/nfs/dbraw/zinc/29/65/71/556296571.db2.gz	LEXVFXFLIYBTEK-WIJYMUHASA-N	-1	0	498.373	5.072	50	30		JKEARM
CC(C)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1	ZINC000027551470	556296575	/nfs/dbraw/zinc/29/65/75/556296575.db2.gz	ZTURBYIPSSLUDZ-QINABFTKSA-N	-1	0	461.558	5.433	50	30		JKEARM
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1	ZINC000018173499	556297997	/nfs/dbraw/zinc/29/79/97/556297997.db2.gz	SGIJRHLTOSNHRY-KBVAKVRCSA-N	-1	0	498.604	6.574	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1ccc(O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	ZINC000018198797	556305853	/nfs/dbraw/zinc/30/58/53/556305853.db2.gz	LGCYXRNZZPOHFF-CRICUBBOSA-N	-1	0	497.576	5.604	50	30		JKEARM
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000019203134	556333792	/nfs/dbraw/zinc/33/37/92/556333792.db2.gz	MPDGHEJMBKOTSU-SSSFJDJRSA-N	-1	0	470.694	6.413	50	30	endogenous,world	JKEARM
Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1ccccc1OCC(=O)[O-])C1=C(CC(C)(C)CC1=O)N2	ZINC000013123337	556339408	/nfs/dbraw/zinc/33/94/08/556339408.db2.gz	QDJRIVHEQLCLGD-RUZDIDTESA-N	-1	0	471.557	5.153	50	30		JKEARM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc([O-])c([N+](=O)[O-])c2)cc1OC	ZINC000019791209	556370696	/nfs/dbraw/zinc/37/06/96/556370696.db2.gz	AWXFXQWURIPOFP-SOKVYYICSA-N	-1	0	487.512	5.297	50	30		JKEARM
C=CCN(CC=C)Cc1c([O-])ccc2c(=O)c(Oc3cc(C)ccc3C)c(C(F)(F)F)oc21	ZINC000019793120	556372693	/nfs/dbraw/zinc/37/26/93/556372693.db2.gz	RVXIFAPUIXXDHG-UHFFFAOYSA-N	-1	0	459.464	6.101	50	30		JKEARM
CCCOc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1	ZINC000008384327	562939024	/nfs/dbraw/zinc/93/90/24/562939024.db2.gz	UKBQILWQTWFOAB-FQEVSTJZSA-N	-1	0	480.542	5.127	50	30		JKEARM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000013558255	562974295	/nfs/dbraw/zinc/97/42/95/562974295.db2.gz	OQLDDXDMTOPTDO-QRARIYCASA-N	-1	0	468.678	7.104	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nccs2)cc1OCC	ZINC000008384142	569589219	/nfs/dbraw/zinc/58/92/19/569589219.db2.gz	ABSAKQXAWVHSFT-OAQYLSRUSA-N	-1	0	482.533	5.253	50	30		JKEARM
CC(=Nc1ccc(Cl)cc1Cl)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000008430634	569589457	/nfs/dbraw/zinc/58/94/57/569589457.db2.gz	HKESOGMTKCLABD-YCPBAFNGSA-N	-1	0	471.291	6.654	50	30		JKEARM
CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000008441114	569590139	/nfs/dbraw/zinc/59/01/39/569590139.db2.gz	OFMIUCZYHCNKRE-FQEVSTJZSA-N	-1	0	476.485	5.322	50	30		JKEARM
C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1OCC	ZINC000064796419	569630156	/nfs/dbraw/zinc/63/01/56/569630156.db2.gz	ICCIEIJFRWRGTH-KRWDZBQOSA-N	-1	0	467.518	5.690	50	30		JKEARM
O=C([O-])C(=O)/C(=C/c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc2ccccc2n1	ZINC000034799516	569661063	/nfs/dbraw/zinc/66/10/63/569661063.db2.gz	XOQCYKPIDKTUFB-CPNJWEJPSA-N	-1	0	458.401	5.269	50	30		JKEARM
O=C([N-]Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000095537651	569725983	/nfs/dbraw/zinc/72/59/83/569725983.db2.gz	KAYRZMNUGFGYDX-UHFFFAOYSA-N	-1	0	453.198	5.042	50	30		JKEARM
O=C([O-])C(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	ZINC000095681644	569728574	/nfs/dbraw/zinc/72/85/74/569728574.db2.gz	HVTQXQHCPONZQV-SCSAIBSYSA-N	-1	0	464.071	5.286	50	30		JKEARM
O=S(=O)([N-]c1ccc(F)cc1C(F)(F)F)c1ccc(Br)c(C(F)(F)F)c1	ZINC000098072922	569750208	/nfs/dbraw/zinc/75/02/08/569750208.db2.gz	FAAMOEGPCUWTTB-UHFFFAOYSA-N	-1	0	466.172	5.427	50	30		JKEARM
C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21	ZINC000096113970	569733147	/nfs/dbraw/zinc/73/31/47/569733147.db2.gz	HBICLMRDXXVMCS-SFHVURJKSA-N	-1	0	470.477	5.267	50	30	biogenic	JKEARM
C=CCSc1nnc(-c2ccccc2N=C(C(C)=O)c2c(Cl)cccc2Cl)c(=O)[n-]1	ZINC000096594231	569742354	/nfs/dbraw/zinc/74/23/54/569742354.db2.gz	RQAAZIAKLINRMB-HKOYGPOVSA-N	-1	0	459.358	5.539	50	30		JKEARM
CC(C)CN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2[O-])S/C1=N/c1ccc(N(C)C)cc1	ZINC000097464833	569745092	/nfs/dbraw/zinc/74/50/92/569745092.db2.gz	UEUVGOVWCSBCTJ-QPEGHUKDSA-N	-1	0	464.418	6.025	50	30		JKEARM
CCCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2[O-])S/C1=N/c1ccc(OCC)cc1	ZINC000097464849	569745112	/nfs/dbraw/zinc/74/51/12/569745112.db2.gz	ZBROPYUBGVUWTH-USFSGSQCSA-N	-1	0	495.826	6.221	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1OC	ZINC000097946017	569746792	/nfs/dbraw/zinc/74/67/92/569746792.db2.gz	CIXDAWUDFDMJTI-PYCFMQQDSA-N	-1	0	493.691	6.281	50	30		JKEARM
COc1ccc(CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000097945208	569746799	/nfs/dbraw/zinc/74/67/99/569746799.db2.gz	DKODKZXAWICXKG-UHFFFAOYSA-N	-1	0	497.251	5.093	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1OC	ZINC000097946019	569746803	/nfs/dbraw/zinc/74/68/03/569746803.db2.gz	WYYKLDJVHFLYDH-SILNSSARSA-N	-1	0	465.637	5.501	50	30		JKEARM
CCCCCCCCCCCCCCCCCCNC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O	ZINC000097949467	569746947	/nfs/dbraw/zinc/74/69/47/569746947.db2.gz	ILMCAYTYQLWPHU-LCUIJRPUSA-N	-1	0	497.724	7.313	50	30		JKEARM
CCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(C(=O)[O-])cc2)cc1	ZINC000097962831	569747907	/nfs/dbraw/zinc/74/79/07/569747907.db2.gz	WYFMXQJUMVEUJY-JEIPZWNWSA-N	-1	0	493.736	10.474	50	30		JKEARM
CCCCCCCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1	ZINC000097967172	569748026	/nfs/dbraw/zinc/74/80/26/569748026.db2.gz	ODKDRYRDXCPSLZ-LYBHJNIJSA-N	-1	0	464.562	5.695	50	30		JKEARM
O=C([N-]C(Nc1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F	ZINC000098042923	569749834	/nfs/dbraw/zinc/74/98/34/569749834.db2.gz	FVQZHQNWIAJMJY-UHFFFAOYSA-N	-1	0	470.641	5.430	50	30		JKEARM
CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C	ZINC000098181786	569750738	/nfs/dbraw/zinc/75/07/38/569750738.db2.gz	KQJSQWZMSAGSHN-QXWPFBKNSA-N	-1	0	450.619	6.698	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1	ZINC000100005504	569751110	/nfs/dbraw/zinc/75/11/10/569751110.db2.gz	XRMOPMGQAFOUMG-SZXQPVLSSA-N	-1	0	490.386	5.916	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc2ccccc21	ZINC000100005495	569751115	/nfs/dbraw/zinc/75/11/15/569751115.db2.gz	SUWQHOKTPUMGQN-MEFGMAGPSA-N	-1	0	490.386	5.916	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(N=Nc5ccccc5)cc4)c3=O)n2)cc1	ZINC000100005454	569751120	/nfs/dbraw/zinc/75/11/20/569751120.db2.gz	LUJLUQSEKSJZSL-CPGAWNBRSA-N	-1	0	495.568	6.425	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cccc(OC)c4)c3=O)n2)cc1	ZINC000100005842	569751122	/nfs/dbraw/zinc/75/11/22/569751122.db2.gz	FATSMPDNYBKIDN-OLFWJLLRSA-N	-1	0	483.553	5.046	50	30		JKEARM
CC1(C)CC(=O)C(C(c2cc(Cl)cc(Cl)c2[O-])C2C(=O)CC(C)(C)CC2=O)C(=O)C1	ZINC000100004692	569751160	/nfs/dbraw/zinc/75/11/60/569751160.db2.gz	HYPXKULHEOOXLG-GOSISDBHSA-N	-1	0	453.362	5.558	50	30		JKEARM
O=C(c1ccccc1)c1cc(Cl)ccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1	ZINC000100005896	569751190	/nfs/dbraw/zinc/75/11/90/569751190.db2.gz	OFQZDCDAPZJLKP-GKPLWNPISA-N	-1	0	478.939	5.790	50	30		JKEARM
N#CC(C#N)[C@@H](c1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1)c1ccccc1	ZINC000100006251	569751211	/nfs/dbraw/zinc/75/12/11/569751211.db2.gz	GKTZEURUUFGISS-LOSJGSFVSA-N	-1	0	473.561	5.624	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N	ZINC000100006203	569751250	/nfs/dbraw/zinc/75/12/50/569751250.db2.gz	IEXJNNDNKAKNEW-SFTDATJTSA-N	-1	0	480.380	5.903	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cc(C(F)(F)F)ccc1Cl	ZINC000100006170	569751296	/nfs/dbraw/zinc/75/12/96/569751296.db2.gz	RUEDYIQOMMHWND-OGLMXYFKSA-N	-1	0	498.317	6.326	50	30		JKEARM
O=C(c1cccs1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)CC1	ZINC000100056500	569752080	/nfs/dbraw/zinc/75/20/80/569752080.db2.gz	ASYGGHMQHYNKJT-AFUMVMLFSA-N	-1	0	460.386	5.474	50	30		JKEARM
Cc1ccc(Cl)cc1N=Nc1c(=O)n(-c2nc(C(C)(C)C)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1	ZINC000100108486	569753053	/nfs/dbraw/zinc/75/30/53/569753053.db2.gz	DCLGYAJPLUKSNH-OOAXWGSJSA-N	-1	0	496.980	5.530	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cc(Cl)ccc1Cl	ZINC000100149540	569753942	/nfs/dbraw/zinc/75/39/42/569753942.db2.gz	NHEIHJBCYPOKGF-JJIBRWJFSA-N	-1	0	475.317	5.216	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1C	ZINC000100149440	569753954	/nfs/dbraw/zinc/75/39/54/569753954.db2.gz	IRZZKSMSAGOQSC-MOHJPFBDSA-N	-1	0	454.353	5.072	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1c(C)cc(C)cc1C	ZINC000100149430	569753967	/nfs/dbraw/zinc/75/39/67/569753967.db2.gz	FMXQEFDBJJTBET-LHLOQNFPSA-N	-1	0	482.407	5.688	50	30		JKEARM
Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2	ZINC000100148467	569754013	/nfs/dbraw/zinc/75/40/13/569754013.db2.gz	NNXFLJAJJVKRNG-NTEUORMPSA-N	-1	0	465.793	6.177	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100215793	569755576	/nfs/dbraw/zinc/75/55/76/569755576.db2.gz	PQMKPUQAJRWNJM-ZQQCWGMFSA-N	-1	0	462.502	5.337	50	30		JKEARM
CCCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(Cl)c2)S/C1=N/c1ccc(OCC)cc1	ZINC000100259732	569756393	/nfs/dbraw/zinc/75/63/93/569756393.db2.gz	FSXYPVNUOJXXSE-FKHPOCDDSA-N	-1	0	451.375	6.112	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100260828	569756524	/nfs/dbraw/zinc/75/65/24/569756524.db2.gz	OMZNUJWXDYCJKU-RJRBAZHUSA-N	-1	0	462.502	5.337	50	30		JKEARM
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCc1ccc(F)cc1	ZINC000100319052	569757346	/nfs/dbraw/zinc/75/73/46/569757346.db2.gz	IMGWXJIQEXZNFA-LUAXBZEPSA-N	-1	0	492.528	5.345	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000100340504	569757706	/nfs/dbraw/zinc/75/77/06/569757706.db2.gz	ASCWGEMODSKYOK-JBCNATCCSA-N	-1	0	498.413	5.249	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000100340522	569757735	/nfs/dbraw/zinc/75/77/35/569757735.db2.gz	OSIYDTQDKJWRJE-JBCNATCCSA-N	-1	0	487.861	5.994	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C)c(Br)c4)c3=O)n2)cc1	ZINC000100341522	569757763	/nfs/dbraw/zinc/75/77/63/569757763.db2.gz	RCOSNQHAMRKHBG-NCELDCMTSA-N	-1	0	484.379	5.080	50	30		JKEARM
CCOc1cc(Br)cc(/C=N/c2ccc([O-])c(-c3nc4cc(C)ccc4o3)c2)c1O	ZINC000100502189	569762883	/nfs/dbraw/zinc/76/28/83/569762883.db2.gz	ZVRRVDUXORTIME-BRJLIKDPSA-N	-1	0	467.319	6.126	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1	ZINC000100507659	569763240	/nfs/dbraw/zinc/76/32/40/569763240.db2.gz	DUEFXPVZLWBVCN-YYADALCUSA-N	-1	0	456.487	5.062	50	30		JKEARM
O=c1c(N=Nc2ccc(Cl)cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000100512198	569763359	/nfs/dbraw/zinc/76/33/59/569763359.db2.gz	GLJYVQBBMRROFQ-XAYXJRQQSA-N	-1	0	457.946	5.683	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1	ZINC000100512373	569763384	/nfs/dbraw/zinc/76/33/84/569763384.db2.gz	WGMOWYGEMPBVEN-WEMUOSSPSA-N	-1	0	453.527	5.793	50	30		JKEARM
O=c1c(N=Nc2cccc3ccccc32)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000100512276	569763392	/nfs/dbraw/zinc/76/33/92/569763392.db2.gz	JNWWVWHLOUFPHQ-GKPLWNPISA-N	-1	0	473.561	6.182	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(Cl)c(Cl)c1	ZINC000100527810	569763858	/nfs/dbraw/zinc/76/38/58/569763858.db2.gz	YIEOEYYJMKVDHF-JJIBRWJFSA-N	-1	0	475.317	5.216	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(Cl)c(Cl)c4)c3=O)n2)cc1	ZINC000100527761	569763867	/nfs/dbraw/zinc/76/38/67/569763867.db2.gz	XHXYSLXCEYAASS-XIEYBQDHSA-N	-1	0	460.346	5.316	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccccc1C(F)(F)F	ZINC000100527887	569763920	/nfs/dbraw/zinc/76/39/20/569763920.db2.gz	OVYQPBQLJNFVPP-WPWMEQJKSA-N	-1	0	463.872	5.673	50	30		JKEARM
CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=N)S1	ZINC000100656369	569766157	/nfs/dbraw/zinc/76/61/57/569766157.db2.gz	RNBLHNGMCCTUFB-OCTOJFLBSA-N	-1	0	464.547	5.624	50	30		JKEARM
CCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c([O-])c2ccccc21	ZINC000100658488	569766261	/nfs/dbraw/zinc/76/62/61/569766261.db2.gz	GTLIXRMNROEJCP-UHFFFAOYSA-N	-1	0	469.994	6.193	50	30		JKEARM
CCCCCCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c([O-])c2ccccc21	ZINC000100658327	569766271	/nfs/dbraw/zinc/76/62/71/569766271.db2.gz	IZADLECLVLKYCW-UHFFFAOYSA-N	-1	0	461.389	6.627	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Br)cc2)sc1C	ZINC000101069993	569781058	/nfs/dbraw/zinc/78/10/58/569781058.db2.gz	PDIDYEXYURGWFM-IBOXJLQUSA-N	-1	0	475.389	5.210	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1	ZINC000100864241	569772844	/nfs/dbraw/zinc/77/28/44/569772844.db2.gz	FNXJEQANBWIXSM-DYCNOPEISA-N	-1	0	497.682	6.323	50	30		JKEARM
O=[N+]([O-])c1cc(Br)c([O-])c(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1	ZINC000036470746	569776212	/nfs/dbraw/zinc/77/62/12/569776212.db2.gz	VYKXHACRXTYNSO-AFUMVMLFSA-N	-1	0	490.317	5.633	50	30		JKEARM
CCCCCCCCC/C=C/C[C@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)[O-]	ZINC000100944220	569777162	/nfs/dbraw/zinc/77/71/62/569777162.db2.gz	UYZJIPGWTKKZDN-JBOJMBJVSA-N	-1	0	451.607	7.595	50	30		JKEARM
CCCCCCCCC/C=C/C[C@@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)[O-]	ZINC000100944218	569777178	/nfs/dbraw/zinc/77/71/78/569777178.db2.gz	UYZJIPGWTKKZDN-XDQZKXAQSA-N	-1	0	451.607	7.595	50	30		JKEARM
Cc1cc(C(F)(F)F)nc2sc3c([n-]c(-c4cccc(OC(F)(F)C(F)F)c4)nc3=O)c21	ZINC000036611328	569777466	/nfs/dbraw/zinc/77/74/66/569777466.db2.gz	DWGGOXOIJRIJLE-UHFFFAOYSA-N	-1	0	477.361	6.176	50	30		JKEARM
COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000100986882	569778593	/nfs/dbraw/zinc/77/85/93/569778593.db2.gz	PAHROBRUUHXZQS-DNYAEFPPSA-N	-1	0	496.491	5.245	50	30		JKEARM
CCCCCCCCCCCCCCCCOc1ccc(C([O-])=CC(=O)OCCOC)cc1	ZINC000101015791	569779462	/nfs/dbraw/zinc/77/94/62/569779462.db2.gz	VJGFTGRBVWVEDL-UHFFFAOYSA-N	-1	0	462.671	7.309	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccccc2F)no1	ZINC000101062665	569780896	/nfs/dbraw/zinc/78/08/96/569780896.db2.gz	QDKFIOPYQBVLMN-YDJIHCHBSA-N	-1	0	499.336	5.500	50	30		JKEARM
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000101072462	569781371	/nfs/dbraw/zinc/78/13/71/569781371.db2.gz	ZCSQZGJXOIYOEP-YDJIHCHBSA-N	-1	0	483.749	5.119	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Br)c2)sc1C	ZINC000101100263	569782733	/nfs/dbraw/zinc/78/27/33/569782733.db2.gz	BCYQXXAILIREBO-IBOXJLQUSA-N	-1	0	475.389	5.210	50	30		JKEARM
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000101101290	569782833	/nfs/dbraw/zinc/78/28/33/569782833.db2.gz	PLJXDVLZHGGUOP-YDJIHCHBSA-N	-1	0	483.749	5.119	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccc(Br)c2)no1	ZINC000101101620	569782882	/nfs/dbraw/zinc/78/28/82/569782882.db2.gz	FUUMJPKEAOJIGY-YDJIHCHBSA-N	-1	0	479.286	5.118	50	30		JKEARM
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000101101291	569782927	/nfs/dbraw/zinc/78/29/27/569782927.db2.gz	PLJXDVLZHGGUOP-NHFXJNLRSA-N	-1	0	483.749	5.119	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(Br)c3)sc2c1	ZINC000101101520	569782937	/nfs/dbraw/zinc/78/29/37/569782937.db2.gz	ZYTDEGZCMDJJGN-LFVOPCPISA-N	-1	0	495.354	5.587	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000101287789	569789717	/nfs/dbraw/zinc/78/97/17/569789717.db2.gz	GOEYGMFZKAXBHJ-LFVOPCPISA-N	-1	0	497.370	5.097	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1	ZINC000101431971	569797552	/nfs/dbraw/zinc/79/75/52/569797552.db2.gz	KAARLDKIODMLAO-LKUDQCMESA-N	-1	0	454.273	5.121	50	30		JKEARM
CCOc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1	ZINC000101439217	569797678	/nfs/dbraw/zinc/79/76/78/569797678.db2.gz	VELAMZXSQCJIJI-OLFWJLLRSA-N	-1	0	467.554	5.428	50	30		JKEARM
Cc1[n-]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1N=Nc1ccccc1C(F)(F)F	ZINC000101452339	569797752	/nfs/dbraw/zinc/79/77/52/569797752.db2.gz	IVIMYWWVIZVTEJ-WPWMEQJKSA-N	-1	0	463.872	5.673	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N	ZINC000101457253	569798378	/nfs/dbraw/zinc/79/83/78/569798378.db2.gz	ZGUIYSFCQMPNJZ-SFTDATJTSA-N	-1	0	490.386	5.358	50	30		JKEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	ZINC000101873013	569806533	/nfs/dbraw/zinc/80/65/33/569806533.db2.gz	UQYPXOLNWMVDDB-SANMLTNESA-N	-1	0	495.501	5.376	50	30		JKEARM
CCCOc1ccc2ccccc2c1CN(C)c1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1	ZINC000040122668	569816740	/nfs/dbraw/zinc/81/67/40/569816740.db2.gz	JSJLZUYHNDAVFW-UHFFFAOYSA-N	-1	0	454.530	5.308	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102863483	569825467	/nfs/dbraw/zinc/82/54/67/569825467.db2.gz	ACXMWYNIRKWABY-NHFXJNLRSA-N	-1	0	480.542	5.522	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(F)cc1	ZINC000102865496	569825622	/nfs/dbraw/zinc/82/56/22/569825622.db2.gz	CAYCWMYNCVUTGU-YDJIHCHBSA-N	-1	0	482.895	5.854	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(C)cc3)sc2c1	ZINC000102866706	569825876	/nfs/dbraw/zinc/82/58/76/569825876.db2.gz	AZUBASCVACTQHJ-MRJHHRETSA-N	-1	0	460.511	5.223	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000102874499	569826156	/nfs/dbraw/zinc/82/61/56/569826156.db2.gz	CUVCVVCFKLUJOS-NHFXJNLRSA-N	-1	0	480.929	5.568	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)no1	ZINC000102927622	569826937	/nfs/dbraw/zinc/82/69/37/569826937.db2.gz	ZWXZMSPNUSCUQX-HOGKFDNTSA-N	-1	0	458.495	5.463	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102928816	569827305	/nfs/dbraw/zinc/82/73/05/569827305.db2.gz	WOQNSQNRKHKGOS-MOBKVPTQSA-N	-1	0	492.503	5.600	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000102929929	569827887	/nfs/dbraw/zinc/82/78/87/569827887.db2.gz	PDMFHGSMRZCRSY-LFVOPCPISA-N	-1	0	477.523	5.201	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)c(Cl)c3)nc2c(C)c1	ZINC000102930355	569828064	/nfs/dbraw/zinc/82/80/64/569828064.db2.gz	OJJQCWPMBWSFRU-QOJBNDRUSA-N	-1	0	499.375	6.439	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000102931102	569828220	/nfs/dbraw/zinc/82/82/20/569828220.db2.gz	KRKWJQDEYYLQRX-LFVOPCPISA-N	-1	0	466.971	5.946	50	30		JKEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000102931577	569828413	/nfs/dbraw/zinc/82/84/13/569828413.db2.gz	KVTOQCYVRDYYEY-JBCNATCCSA-N	-1	0	478.476	5.209	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000102931320	569828428	/nfs/dbraw/zinc/82/84/28/569828428.db2.gz	LTGQCZWZQGBYNV-GOBJLOIFSA-N	-1	0	486.377	5.379	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102932374	569828889	/nfs/dbraw/zinc/82/88/89/569828889.db2.gz	NJTMGDXJKBKZGX-JBCNATCCSA-N	-1	0	489.484	5.278	50	30		JKEARM
CN1c2ccccc2C(C)(C)/C1=C/C(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1	ZINC000102939687	569829433	/nfs/dbraw/zinc/82/94/33/569829433.db2.gz	KLHMAOGMBDDLBJ-IWIPYMOSSA-N	-1	0	468.525	5.260	50	30		JKEARM
Cc1cc(C(=O)C(C#N)=C([O-])c2cccc(NC(=O)c3ccco3)c2)c(C)n1-c1ccc(C)c(C)c1	ZINC000103613846	569836621	/nfs/dbraw/zinc/83/66/21/569836621.db2.gz	RYKLGCCPKHQWAB-RUZDIDTESA-N	-1	0	479.536	5.762	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000104096769	569840754	/nfs/dbraw/zinc/84/07/54/569840754.db2.gz	IPHUEZPCKZBAPG-YDJIHCHBSA-N	-1	0	452.825	5.014	50	30		JKEARM
O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000104115043	569841070	/nfs/dbraw/zinc/84/10/70/569841070.db2.gz	BCIWBMITIVDPMM-WOOAAIBNSA-N	-1	0	469.722	5.124	50	30		JKEARM
CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000104126050	569841708	/nfs/dbraw/zinc/84/17/08/569841708.db2.gz	DJGAHJPPCPWUMN-HOGKFDNTSA-N	-1	0	476.872	5.077	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000104206133	569843062	/nfs/dbraw/zinc/84/30/62/569843062.db2.gz	FQJZMXRGRZMKDG-HOGKFDNTSA-N	-1	0	492.399	5.405	50	30		JKEARM
CCCCCCCCOc1ccc([C@@H](CC(=O)OC)C2=C([O-])c3ccccc3C(=O)C2=O)cc1	ZINC000217811636	569881667	/nfs/dbraw/zinc/88/16/67/569881667.db2.gz	BTZRLEVHVFGPST-HSZRJFAPSA-N	-1	0	464.558	5.964	50	30	biogenic	JKEARM
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c([O-])c4c(C)cc(=O)oc4c32)cc1	ZINC000217985312	569882406	/nfs/dbraw/zinc/88/24/06/569882406.db2.gz	GPNCDDVOLYEKCS-NRFANRHFSA-N	-1	0	492.568	6.190	50	30	biogenic	JKEARM
C[C@H]1CCc2c(C#N)c(N=Cc3cc(Br)cc(Br)c3[O-])sc2C1	ZINC000245228672	570055807	/nfs/dbraw/zinc/05/58/07/570055807.db2.gz	BVDSWUURBXTKSL-VIFPVBQESA-N	-1	0	454.187	5.726	50	30		JKEARM
Cc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cc(C)ccc4C)c3=O)n2)cc1	ZINC000252460525	570081218	/nfs/dbraw/zinc/08/12/18/570081218.db2.gz	GCCIODNNDLCEHV-UHFFFAOYSA-N	-1	0	465.582	5.954	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(C(C)=O)cc4)c3=O)n2)cc1	ZINC000252460492	570081226	/nfs/dbraw/zinc/08/12/26/570081226.db2.gz	FVIVEWZZBYVMLX-UHFFFAOYSA-N	-1	0	495.564	5.240	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1	ZINC000252461942	570081251	/nfs/dbraw/zinc/08/12/51/570081251.db2.gz	ONUXNLZWORUPKZ-UHFFFAOYSA-N	-1	0	463.872	5.673	50	30		JKEARM
[O-]c1c(Br)cc(C=Nc2ccc3oc(-c4cccnc4)nc3c2)c(O)c1Br	ZINC000252591112	570084047	/nfs/dbraw/zinc/08/40/47/570084047.db2.gz	AXRASZCMRGNEKB-UHFFFAOYSA-N	-1	0	489.123	5.577	50	30		JKEARM
CC(=Nc1ccc(Cl)cc1Cl)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000252592345	570084172	/nfs/dbraw/zinc/08/41/72/570084172.db2.gz	BETYOXJNJZIAOI-UHFFFAOYSA-N	-1	0	471.291	6.242	50	30		JKEARM
Cc1cc(C)cc(N=C2S/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)N2c2cc(C)cc(C)c2)c1	ZINC000252595571	570084405	/nfs/dbraw/zinc/08/44/05/570084405.db2.gz	CCJOXTSATQIIKQ-NLIPKUAKSA-N	-1	0	456.567	6.427	50	30		JKEARM
Cc1ccc2oc(-c3cc(N=Cc4ccc(-c5ccc(Br)cc5)o4)ccc3[O-])nc2c1	ZINC000252595054	570084412	/nfs/dbraw/zinc/08/44/12/570084412.db2.gz	BYBOYUUOXIUDBH-UHFFFAOYSA-N	-1	0	473.326	7.282	50	30		JKEARM
O=C(Nc1cccc(N=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])c1)c1ccccc1Cl	ZINC000252596741	570084663	/nfs/dbraw/zinc/08/46/63/570084663.db2.gz	CMFKNKAQRFVSCP-UHFFFAOYSA-N	-1	0	474.698	5.719	50	30		JKEARM
CCOc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000252598420	570084806	/nfs/dbraw/zinc/08/48/06/570084806.db2.gz	DADSOXXRPXMJLH-AUOSKKFYSA-N	-1	0	495.782	5.433	50	30		JKEARM
Cc1ccc2[nH]c(-c3cc(N=Cc4cc(Br)cc([N+](=O)[O-])c4[O-])ccc3O)nc2c1	ZINC000252599462	570084853	/nfs/dbraw/zinc/08/48/53/570084853.db2.gz	DJNNOWMTZITSCJ-UHFFFAOYSA-N	-1	0	467.279	5.371	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cc(C(F)(F)F)ccc1Cl	ZINC000252599157	570084930	/nfs/dbraw/zinc/08/49/30/570084930.db2.gz	DGOWCLDGEIVTDH-UHFFFAOYSA-N	-1	0	463.872	5.673	50	30		JKEARM
COc1ccc(N=C2S/C(=C\c3cc(Br)cc(Br)c3[O-])C(=O)N2C)cc1	ZINC000252601912	570085124	/nfs/dbraw/zinc/08/51/24/570085124.db2.gz	FDXUVBLSSUBRMM-KURFGLPPSA-N	-1	0	498.196	5.160	50	30		JKEARM
CCOc1ccc2ccc(OCC)c(/C=C3\SC(=Nc4ccc(C(=O)[O-])cc4)N(C)C3=O)c2c1	ZINC000252602482	570085206	/nfs/dbraw/zinc/08/52/06/570085206.db2.gz	FJAKGTWLSYQVCQ-VRXUDNSFSA-N	-1	0	476.554	5.569	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4)c3=O)n2)cc1	ZINC000252603281	570085265	/nfs/dbraw/zinc/08/52/65/570085265.db2.gz	FPYIQNNXGKJLSB-UHFFFAOYSA-N	-1	0	453.527	5.038	50	30		JKEARM
Cc1ccc2oc(-c3cccc(N=Cc4cc(Cc5ccccc5)cc(Br)c4O)c3)nc2c1	ZINC000252604618	570085402	/nfs/dbraw/zinc/08/54/02/570085402.db2.gz	GBEQYEMYEUFPJM-UHFFFAOYSA-N	-1	0	497.392	7.613	50	30		JKEARM
CCOc1c(Cl)cc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Cl	ZINC000252605841	570085490	/nfs/dbraw/zinc/08/54/90/570085490.db2.gz	GNILFPJPRPJHCL-KZATZCNQSA-N	-1	0	451.331	5.324	50	30		JKEARM
CC(C)N1C(=O)/C(=C\c2cc(Br)c([O-])c(Br)c2)SC1=Nc1ccccc1	ZINC000252606532	570085682	/nfs/dbraw/zinc/08/56/82/570085682.db2.gz	GTDQASNLWZTGIS-BTWTVLLVSA-N	-1	0	496.224	5.930	50	30		JKEARM
CCn1c2cc(C)c(C)cc2nc1N=Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000252612760	570086223	/nfs/dbraw/zinc/08/62/23/570086223.db2.gz	IVTJBGDHDHNHHJ-UHFFFAOYSA-N	-1	0	491.573	5.441	50	30		JKEARM
Cc1ccc(-c2nc3ncccc3o2)cc1N=Cc1cc(Br)cc(Br)c1[O-]	ZINC000252615590	570086506	/nfs/dbraw/zinc/08/65/06/570086506.db2.gz	JTDQKPCJPCAYNS-UHFFFAOYSA-N	-1	0	487.151	6.179	50	30		JKEARM
CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1[O-]	ZINC000252619979	570087041	/nfs/dbraw/zinc/08/70/41/570087041.db2.gz	LVIFVHYQSWZGHX-UHFFFAOYSA-N	-1	0	459.502	6.555	50	30		JKEARM
Cc1cccc(C)c1N=C1S/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)N1c1c(C)cccc1C	ZINC000252620016	570087050	/nfs/dbraw/zinc/08/70/50/570087050.db2.gz	LVZKJPBNMPFPSB-UBPBQOIWSA-N	-1	0	486.593	6.192	50	30		JKEARM
CCOC(=O)c1c(N=Cc2cc(Br)cc(Br)c2[O-])sc2c1CCC2	ZINC000252620746	570087174	/nfs/dbraw/zinc/08/71/74/570087174.db2.gz	MLDSJNZSKUWFJK-UHFFFAOYSA-N	-1	0	473.186	5.395	50	30		JKEARM
Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1[N+](=O)[O-]	ZINC000252622031	570087450	/nfs/dbraw/zinc/08/74/50/570087450.db2.gz	NNCRLDSKJFBVBC-UHFFFAOYSA-N	-1	0	482.525	5.246	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1C=Nc1cc(C(F)(F)F)ccc1Cl	ZINC000252623248	570087718	/nfs/dbraw/zinc/08/77/18/570087718.db2.gz	ONFTXKAORJRTQM-UHFFFAOYSA-N	-1	0	457.471	6.340	50	30		JKEARM
CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc(-c3nc4cc(-c5ccccc5)ccc4o3)cc2)c1[O-]	ZINC000252623430	570087780	/nfs/dbraw/zinc/08/77/80/570087780.db2.gz	ORCNWJPGXBTWNX-UHFFFAOYSA-N	-1	0	479.492	6.925	50	30		JKEARM
CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl	ZINC000252623557	570087796	/nfs/dbraw/zinc/08/77/96/570087796.db2.gz	OUBKGSTWAKOZHX-BHBBQXGTSA-N	-1	0	451.331	5.324	50	30		JKEARM
CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl	ZINC000252623558	570087836	/nfs/dbraw/zinc/08/78/36/570087836.db2.gz	OUBKGSTWAKOZHX-RCOXNWNUSA-N	-1	0	451.331	5.324	50	30		JKEARM
Cc1cccc2oc(-c3ccc(C)c(N=Cc4cc(Br)cc([N+](=O)[O-])c4[O-])c3)nc21	ZINC000252625918	570088412	/nfs/dbraw/zinc/08/84/12/570088412.db2.gz	QRZYGZQSEYMBOX-UHFFFAOYSA-N	-1	0	466.291	6.239	50	30		JKEARM
CCCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2[O-])SC1=Nc1ccc(OC)cc1	ZINC000252626548	570088440	/nfs/dbraw/zinc/08/84/40/570088440.db2.gz	RBCDLZMVOOCHAV-HJTUMBPSSA-N	-1	0	481.799	5.831	50	30		JKEARM
CC(=O)Nc1cc([N-]c2ccccc2N=Cc2cc3ccccc3[nH]2)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000252625858	570088457	/nfs/dbraw/zinc/08/84/57/570088457.db2.gz	QQRDQEXOKWNFCZ-UHFFFAOYSA-N	-1	0	458.434	5.437	50	30		JKEARM
COc1c(Cl)cc(Cl)cc1/C=C1\SC(=Nc2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000252626326	570088463	/nfs/dbraw/zinc/08/84/63/570088463.db2.gz	RAORWUUGLRJOBT-FHSPRMHRSA-N	-1	0	471.749	5.587	50	30		JKEARM
COc1ccc(/C=C2/SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1Br	ZINC000252628834	570088901	/nfs/dbraw/zinc/08/89/01/570088901.db2.gz	SZBJTKTYGNOXIC-FYVIMBDTSA-N	-1	0	481.755	5.043	50	30		JKEARM
O=[N+]([O-])c1cc(Br)cc(C=Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)c1[O-]	ZINC000252630016	570089230	/nfs/dbraw/zinc/08/92/30/570089230.db2.gz	USNZVSYHCBXIAP-UHFFFAOYSA-N	-1	0	456.227	5.761	50	30		JKEARM
CCOc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1	ZINC000252630736	570089394	/nfs/dbraw/zinc/08/93/94/570089394.db2.gz	VELAMZXSQCJIJI-UHFFFAOYSA-N	-1	0	467.554	5.428	50	30		JKEARM
COc1ccc(-c2nc3cc(N=Cc4cc([N+](=O)[O-])ccc4[O-])ccc3o2)cc1Br	ZINC000252633281	570089500	/nfs/dbraw/zinc/08/95/00/570089500.db2.gz	WBJSQHCFLGCLMM-UHFFFAOYSA-N	-1	0	468.263	5.630	50	30		JKEARM
CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000252632192	570089522	/nfs/dbraw/zinc/08/95/22/570089522.db2.gz	VQCOCIZLLNIVLA-KHSCPFDSSA-N	-1	0	465.487	5.096	50	30		JKEARM
CC(=O)Oc1ccc(-c2ccc(C=Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)cc2)cc1	ZINC000252637342	570090066	/nfs/dbraw/zinc/09/00/66/570090066.db2.gz	XSEBAQCBFOQYMJ-UHFFFAOYSA-N	-1	0	477.567	5.287	50	30		JKEARM
CCc1ccc(N=C2S/C(=C\c3cc([N+](=O)[O-])ccc3[O-])C(=O)N2c2ccc(CC)cc2)cc1	ZINC000252638100	570090143	/nfs/dbraw/zinc/09/01/43/570090143.db2.gz	XZJDJARLEJEXOZ-GCNWNYGFSA-N	-1	0	473.554	6.234	50	30		JKEARM
CCOc1ccc(N=C2S/C(=C\c3cc(Br)cc(Cl)c3[O-])C(=O)N2CC)cc1	ZINC000252638373	570090210	/nfs/dbraw/zinc/09/02/10/570090210.db2.gz	YBPPEZUQFCTYFH-HJTUMBPSSA-N	-1	0	481.799	5.831	50	30		JKEARM
CCCN1C(=O)/C(=C\c2cc(Br)cc(Cl)c2[O-])SC1=Nc1ccc(OCC)cc1	ZINC000252641316	570090447	/nfs/dbraw/zinc/09/04/47/570090447.db2.gz	ZBROPYUBGVUWTH-DSBLIHRRSA-N	-1	0	495.826	6.221	50	30		JKEARM
CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)SC1=Nc1ccc(OC)cc1	ZINC000252642041	570090561	/nfs/dbraw/zinc/09/05/61/570090561.db2.gz	ZIWUOGHVHTZSPB-AFKZWVQSSA-N	-1	0	482.945	5.931	50	30		JKEARM
C=CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1OC	ZINC000252642040	570090579	/nfs/dbraw/zinc/09/05/79/570090579.db2.gz	ZIVVDOSJJXSRIE-WLUCGFQISA-N	-1	0	493.368	5.499	50	30		JKEARM
CCCCCCCCCCCCCCCc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1	ZINC000254450455	570105783	/nfs/dbraw/zinc/10/57/83/570105783.db2.gz	XBKSZYXMIXCUOY-GDLZYMKVSA-N	-1	0	474.693	9.023	50	30		JKEARM
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C(CCC(=O)[O-])C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000257349083	570152628	/nfs/dbraw/zinc/15/26/28/570152628.db2.gz	LJPUGRPGGYXVTB-FTGMGHEGSA-N	-1	0	456.711	7.832	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000004097714	290669586	/nfs/dbraw/zinc/66/95/86/290669586.db2.gz	QGJZLNKBHJESQX-FZFNOLFKSA-N	-1	0	456.711	7.090	50	30	biogenic,investigational	JKEARM
Cc1ccccc1/N=C1\S/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)N1c1ccccc1C	ZINC000002082942	194156650	/nfs/dbraw/zinc/15/66/50/194156650.db2.gz	OBQZHKUPTBELRO-WTTGCPTKSA-N	-1	0	458.539	5.575	50	30		JKEARM
O=[N+]([O-])c1cccc(/C=N/c2ccccc2OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1[O-]	ZINC000003089280	194224867	/nfs/dbraw/zinc/22/48/67/194224867.db2.gz	JHXWBKMECBAIDT-FLUNURKVSA-N	-1	0	472.288	5.601	50	30		JKEARM
Cc1ccc2nc(-c3cccc(/N=C/c4cc(Br)cc(Br)c4[O-])c3)oc2c1	ZINC000003049907	194218542	/nfs/dbraw/zinc/21/85/42/194218542.db2.gz	BSTRKGHUMGYRGF-BHGWPJFGSA-N	-1	0	486.163	6.784	50	30		JKEARM
[O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc(-c2nc3cc(Cl)ccc3o2)cc1	ZINC000003050046	194218560	/nfs/dbraw/zinc/21/85/60/194218560.db2.gz	YWMHMXNZQLNBJD-YSURURNPSA-N	-1	0	462.130	7.020	50	30		JKEARM
Cc1cccc(-c2nc3cc(/N=C/c4cc(Cl)cc(I)c4[O-])ccc3o2)c1	ZINC000003049991	194218625	/nfs/dbraw/zinc/21/86/25/194218625.db2.gz	VFUSLWUZWYTEBY-BHGWPJFGSA-N	-1	0	488.712	6.517	50	30		JKEARM
Cc1ccc2oc(-c3cc(/N=C/c4ccc(OC(=O)c5ccc(Cl)cc5)cc4)ccc3[O-])nc2c1	ZINC000003146100	194231983	/nfs/dbraw/zinc/23/19/83/194231983.db2.gz	XTFXJWXQDOSWDD-OKCVXOCRSA-N	-1	0	482.923	7.132	50	30		JKEARM
Cc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])ccc3o2)cc1C	ZINC000003113652	194227236	/nfs/dbraw/zinc/22/72/36/194227236.db2.gz	OYMREPIUSVXJDU-BHGWPJFGSA-N	-1	0	466.291	6.239	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1	ZINC000003114043	194227337	/nfs/dbraw/zinc/22/73/37/194227337.db2.gz	UALAQANFCJSYDP-YCPBAFNGSA-N	-1	0	452.124	7.565	50	30		JKEARM
[O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1	ZINC000003114100	194227444	/nfs/dbraw/zinc/22/74/44/194227444.db2.gz	ORSYJEQDHMSWCN-YCPBAFNGSA-N	-1	0	496.575	7.674	50	30		JKEARM
COc1cc(Br)cc(/C=N/c2ccc([O-])c(-c3nc4c(cccc4C)o3)c2)c1O	ZINC000003114189	194227498	/nfs/dbraw/zinc/22/74/98/194227498.db2.gz	RGDBKUJCBVFCBQ-BHGWPJFGSA-N	-1	0	453.292	5.736	50	30		JKEARM
Cc1cc2nc(-c3ccc(/N=C/c4cc(Br)cc(Cl)c4[O-])cc3)oc2cc1C	ZINC000003114642	194227538	/nfs/dbraw/zinc/22/75/38/194227538.db2.gz	JHONGHYQFHZQGW-OPEKNORGSA-N	-1	0	455.739	6.984	50	30		JKEARM
[O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1	ZINC000003115617	194227865	/nfs/dbraw/zinc/22/78/65/194227865.db2.gz	MYPCUIRBHDPURC-YCPBAFNGSA-N	-1	0	480.120	7.159	50	30		JKEARM
[O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3)nc2c1	ZINC000003115566	194227882	/nfs/dbraw/zinc/22/78/82/194227882.db2.gz	HXNUHRFIYDEAOV-YSURURNPSA-N	-1	0	462.130	7.020	50	30		JKEARM
Cc1ccc(-c2csc(C(C#N)=C([O-])c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)n2)cc1	ZINC000003425290	194319926	/nfs/dbraw/zinc/31/99/26/194319926.db2.gz	PXWVCOMUWMPKCR-HSZRJFAPSA-N	-1	0	487.606	5.434	50	30		JKEARM
Cc1c(Cl)c(C)c(/C=N/c2cccc(-c3nc4ccccc4o3)c2)c([O-])c1Br	ZINC000003656929	194353732	/nfs/dbraw/zinc/35/37/32/194353732.db2.gz	DLXLSFDTZYPWBN-OPEKNORGSA-N	-1	0	455.739	6.984	50	30		JKEARM
CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3o2)cc1	ZINC000003657989	194354396	/nfs/dbraw/zinc/35/43/96/194354396.db2.gz	KMXNLUACXNRZNT-DHRITJCHSA-N	-1	0	460.446	6.065	50	30		JKEARM
Cc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4O)cc3s2)c(C)c1	ZINC000003663354	194355807	/nfs/dbraw/zinc/35/58/07/194355807.db2.gz	RCSPGPQYFUSPJV-RPPGKUMJSA-N	-1	0	482.030	6.754	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1	ZINC000003663608	194356111	/nfs/dbraw/zinc/35/61/11/194356111.db2.gz	VSKKZMGXAGCJLP-YPXUMCKCSA-N	-1	0	460.666	7.914	50	30		JKEARM
O=C([O-])c1cccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)c1	ZINC000004044773	194372129	/nfs/dbraw/zinc/37/21/29/194372129.db2.gz	RFURWILRNWYWNX-OGLMXYFKSA-N	-1	0	491.511	5.763	50	30		JKEARM
O=C([O-])c1ccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1	ZINC000004044777	194372180	/nfs/dbraw/zinc/37/21/80/194372180.db2.gz	GZXSLWFHQYZQSY-OGLMXYFKSA-N	-1	0	491.511	5.763	50	30		JKEARM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)c1	ZINC000004047876	194372489	/nfs/dbraw/zinc/37/24/89/194372489.db2.gz	AVODYXDBANZOLF-AFUMVMLFSA-N	-1	0	474.520	5.685	50	30	biogenic	JKEARM
CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Br)c3[O-])cc2)CC1	ZINC000004109405	194378593	/nfs/dbraw/zinc/37/85/93/194378593.db2.gz	JBSKYFMWDYUARL-ZVHZXABRSA-N	-1	0	464.791	5.007	50	30		JKEARM
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])c2C#N)cc1	ZINC000008454424	194452756	/nfs/dbraw/zinc/45/27/56/194452756.db2.gz	ORXXIQOYLFEABT-WVFSVQOHSA-N	-1	0	450.604	6.494	50	30		JKEARM
CCC(C)(C)C1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(OC)cc2)CC1	ZINC000012601149	195046551	/nfs/dbraw/zinc/04/65/51/195046551.db2.gz	QCHSYNSUKPURTE-UHFFFAOYSA-N	-1	0	488.610	5.799	50	30		JKEARM
COc1ccc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)cc1OCc1c(F)cccc1Cl	ZINC000012630993	195063206	/nfs/dbraw/zinc/06/32/06/195063206.db2.gz	WBGJNLMDDKXSDC-KBKYJPHKSA-N	-1	0	463.292	5.864	50	30		JKEARM
COc1ccc(-c2nn(CCC#N)cc2/C=C/c2ccc3c(Cl)cc(Cl)c([O-])c3n2)cc1OC	ZINC000012632207	195064548	/nfs/dbraw/zinc/06/45/48/195064548.db2.gz	QIYGBGGWAIWLQU-GQCTYLIASA-N	-1	0	495.366	6.212	50	30		JKEARM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCC(c3ccccc3)CC2)cc1	ZINC000012652714	195076962	/nfs/dbraw/zinc/07/69/62/195076962.db2.gz	YCUVJBVFPAEYFU-UHFFFAOYSA-N	-1	0	494.573	5.530	50	30		JKEARM
CCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCC	ZINC000059221686	195395087	/nfs/dbraw/zinc/39/50/87/195395087.db2.gz	CYFHLEMYBPQRGN-UHFFFAOYSA-N	-1	0	490.750	10.522	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Br)cc2)no1	ZINC000102368592	130122053	/nfs/dbraw/zinc/12/20/53/130122053.db2.gz	WMEGGEAOWQYMEI-MRJHHRETSA-N	-1	0	497.345	5.159	50	30		JKEARM
O=C(Nc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1Cl)c1ccco1	ZINC000102413369	130128390	/nfs/dbraw/zinc/12/83/90/130128390.db2.gz	BTTXEGCZCKAIMJ-LSFURLLWSA-N	-1	0	498.558	6.167	50	30		JKEARM
O=C(Nc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1)c1ccco1	ZINC000102413366	130128433	/nfs/dbraw/zinc/12/84/33/130128433.db2.gz	VPVABSMXZVKCHT-UFFVCSGVSA-N	-1	0	464.113	5.513	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102483795	130137458	/nfs/dbraw/zinc/13/74/58/130137458.db2.gz	FTVYPRDBWYFRRC-MRJHHRETSA-N	-1	0	489.484	5.278	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102490327	130144458	/nfs/dbraw/zinc/14/44/58/130144458.db2.gz	ZGJAUSMKQOILCD-LFVOPCPISA-N	-1	0	466.515	5.132	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(F)cc2)C1=C([O-])c1cccs1	ZINC000102494912	130149218	/nfs/dbraw/zinc/14/92/18/130149218.db2.gz	QRLDPDBJDBSTCH-SELCWUDQSA-N	-1	0	454.479	5.262	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(F)c2)o1	ZINC000102497486	130151678	/nfs/dbraw/zinc/15/16/78/130151678.db2.gz	QGCATLWONQYSBZ-PGVNHDJNSA-N	-1	0	462.502	5.580	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102518104	130171245	/nfs/dbraw/zinc/17/12/45/130171245.db2.gz	ZTFXXZRHKUSGBO-LFVOPCPISA-N	-1	0	482.970	5.646	50	30		JKEARM
Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)sc1C	ZINC000102519091	130171689	/nfs/dbraw/zinc/17/16/89/130171689.db2.gz	SSTGTTKXQYWBSJ-JBCNATCCSA-N	-1	0	450.535	5.649	50	30		JKEARM
Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)sc1C	ZINC000102519101	130171797	/nfs/dbraw/zinc/17/17/97/130171797.db2.gz	SSTGTTKXQYWBSJ-MRJHHRETSA-N	-1	0	450.535	5.649	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102532576	130186431	/nfs/dbraw/zinc/18/64/31/130186431.db2.gz	YILIDIPCXLSEPD-WOOAAIBNSA-N	-1	0	466.902	5.178	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102536225	130190541	/nfs/dbraw/zinc/19/05/41/130190541.db2.gz	ATXMABUJESEREN-AGGMBTAESA-N	-1	0	482.414	5.548	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)nc2c(C)c1	ZINC000102542195	130198035	/nfs/dbraw/zinc/19/80/35/130198035.db2.gz	ZAPGWJUOKNPZSD-HFEWCJDKSA-N	-1	0	476.504	5.818	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1	ZINC000102543605	130199862	/nfs/dbraw/zinc/19/98/62/130199862.db2.gz	ZYUXSEXGXZXIEI-QOJBNDRUSA-N	-1	0	475.482	5.041	50	30		JKEARM
Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(O)c3)cc2)c1	ZINC000102547563	130201478	/nfs/dbraw/zinc/20/14/78/130201478.db2.gz	NCNAHAMSPQELFK-SBXHHDGASA-N	-1	0	498.560	5.362	50	30		JKEARM
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(OCc2ccccc2)cc1	ZINC000102550115	130203356	/nfs/dbraw/zinc/20/33/56/130203356.db2.gz	FKBLRXNRXMTXJQ-ONQGDUAMSA-N	-1	0	476.532	5.283	50	30		JKEARM
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1	ZINC000102552945	130204686	/nfs/dbraw/zinc/20/46/86/130204686.db2.gz	SOQNORTZPIAHOJ-NXLSWJSLSA-N	-1	0	498.560	5.311	50	30		JKEARM
O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102555650	130205436	/nfs/dbraw/zinc/20/54/36/130205436.db2.gz	DOBFINKGVSUMLH-LFVOPCPISA-N	-1	0	472.722	5.317	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@@H]2c2ccco2)o1	ZINC000102557976	130207329	/nfs/dbraw/zinc/20/73/29/130207329.db2.gz	XHVBFTGSNIODPD-LFVOPCPISA-N	-1	0	493.566	5.260	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102567836	130212438	/nfs/dbraw/zinc/21/24/38/130212438.db2.gz	WFUSZOHJOSYQBW-YDJIHCHBSA-N	-1	0	475.825	6.124	50	30		JKEARM
O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1	ZINC000102590310	130218381	/nfs/dbraw/zinc/21/83/81/130218381.db2.gz	WJBGPVGJCZHPLQ-YDJIHCHBSA-N	-1	0	468.734	5.729	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102607372	130222553	/nfs/dbraw/zinc/22/25/53/130222553.db2.gz	SDCUVGIEBJTPLS-JBCNATCCSA-N	-1	0	471.406	5.479	50	30		JKEARM
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1	ZINC000102621388	130225673	/nfs/dbraw/zinc/22/56/73/130225673.db2.gz	CJNVVCCGQFGFCD-NYSCORLISA-N	-1	0	460.555	5.216	50	30		JKEARM
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1	ZINC000102678048	130235948	/nfs/dbraw/zinc/23/59/48/130235948.db2.gz	UTLLKIJOEKLOEC-KZVIGXRYSA-N	-1	0	490.581	5.272	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000102698805	130245591	/nfs/dbraw/zinc/24/55/91/130245591.db2.gz	UQTQLMYXPAYHEO-NHFXJNLRSA-N	-1	0	494.569	5.279	50	30		JKEARM
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)[C@@H]2c2ccccc2)s1	ZINC000102706146	130251980	/nfs/dbraw/zinc/25/19/80/130251980.db2.gz	VQZCGGOFJVNEKY-NXLSWJSLSA-N	-1	0	497.576	5.360	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1	ZINC000102708127	130254505	/nfs/dbraw/zinc/25/45/05/130254505.db2.gz	IPQCYLKUYIPQSD-MRJHHRETSA-N	-1	0	497.345	5.161	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000102715089	130261168	/nfs/dbraw/zinc/26/11/68/130261168.db2.gz	NPTNRYLQEUCTFB-JBCNATCCSA-N	-1	0	497.345	5.161	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102724721	130269474	/nfs/dbraw/zinc/26/94/74/130269474.db2.gz	WLKVNBKHMKSSKO-MRJHHRETSA-N	-1	0	452.894	5.052	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000102734015	130278233	/nfs/dbraw/zinc/27/82/33/130278233.db2.gz	ZOGCXAFHKWPURE-JBCNATCCSA-N	-1	0	452.894	5.052	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Br)cc1	ZINC000102798311	130306508	/nfs/dbraw/zinc/30/65/08/130306508.db2.gz	YZEOSGIHXZNYSP-UYTDBDHRSA-N	-1	0	475.751	5.185	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000102799440	130308071	/nfs/dbraw/zinc/30/80/71/130308071.db2.gz	NYPVCPZTSAVWRD-MRJHHRETSA-N	-1	0	489.484	5.278	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000102799437	130308126	/nfs/dbraw/zinc/30/81/26/130308126.db2.gz	NYPVCPZTSAVWRD-JBCNATCCSA-N	-1	0	489.484	5.278	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(Br)cn2)cc1	ZINC000102802835	130310866	/nfs/dbraw/zinc/31/08/66/130310866.db2.gz	DETWFSJXFWPFPY-NHFXJNLRSA-N	-1	0	499.748	5.132	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1	ZINC000102857990	130327657	/nfs/dbraw/zinc/32/76/57/130327657.db2.gz	CFNVGRBFCMOQAY-JBCNATCCSA-N	-1	0	498.413	5.249	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102858478	130328919	/nfs/dbraw/zinc/32/89/19/130328919.db2.gz	MTXKAZYYSNNJCW-MRJHHRETSA-N	-1	0	478.476	5.209	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1	ZINC000102859378	130329502	/nfs/dbraw/zinc/32/95/02/130329502.db2.gz	SFCSSYQEAQRQBX-JBCNATCCSA-N	-1	0	460.486	5.070	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000102862411	130334480	/nfs/dbraw/zinc/33/44/80/130334480.db2.gz	KROXEQSJRAEREW-MRJHHRETSA-N	-1	0	495.387	6.538	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102862329	130334511	/nfs/dbraw/zinc/33/45/11/130334511.db2.gz	AWLSWURGSZHBDC-JBCNATCCSA-N	-1	0	476.941	5.585	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000102862413	130334567	/nfs/dbraw/zinc/33/45/67/130334567.db2.gz	KROXEQSJRAEREW-JBCNATCCSA-N	-1	0	495.387	6.538	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102869825	130342210	/nfs/dbraw/zinc/34/22/10/130342210.db2.gz	NFLYWCLQFINPIK-ZHHPLPSFSA-N	-1	0	458.470	5.144	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102877203	130350558	/nfs/dbraw/zinc/35/05/58/130350558.db2.gz	IKQCOYSTRPMRQZ-WOOAAIBNSA-N	-1	0	489.380	5.702	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102879355	130354002	/nfs/dbraw/zinc/35/40/02/130354002.db2.gz	VNMNXDFBOYJOIY-WOOAAIBNSA-N	-1	0	466.515	5.132	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1Cl	ZINC000102882235	130360445	/nfs/dbraw/zinc/36/04/45/130360445.db2.gz	CRAWBKBWDGABRZ-NHFXJNLRSA-N	-1	0	455.297	5.023	50	30		JKEARM
Cc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102882263	130360778	/nfs/dbraw/zinc/36/07/78/130360778.db2.gz	MYLGKCBZDFGEJG-LFVOPCPISA-N	-1	0	450.516	5.432	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OCc3ccccc3)cc2)o1	ZINC000102883914	130364416	/nfs/dbraw/zinc/36/44/16/130364416.db2.gz	PWGWMQAKPHEMRL-SBXHHDGASA-N	-1	0	470.481	5.090	50	30		JKEARM
O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102891908	130373211	/nfs/dbraw/zinc/37/32/11/130373211.db2.gz	VUZSENBFSQZRHC-YDJIHCHBSA-N	-1	0	468.292	5.318	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccco1	ZINC000102894179	130376830	/nfs/dbraw/zinc/37/68/30/130376830.db2.gz	GWFKLUXYTNFWHA-WOOAAIBNSA-N	-1	0	493.541	5.189	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccco1	ZINC000102925401	130395961	/nfs/dbraw/zinc/39/59/61/130395961.db2.gz	XZLBNDICJRUMKA-SELCWUDQSA-N	-1	0	454.866	5.308	50	30		JKEARM
CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009353698	518343013	/nfs/dbraw/zinc/34/30/13/518343013.db2.gz	RWLHAFAXMSUQJI-QFIPXVFZSA-N	-1	0	476.872	5.234	50	30		JKEARM
CC(C)(C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000012339816	518505744	/nfs/dbraw/zinc/50/57/44/518505744.db2.gz	HJYANBMZZUEIEU-VYVUJPJFSA-N	-1	0	468.224	6.986	50	30		JKEARM
C=C(C)COc1ccc2nc(/C=C/c3ccc(C(C)C)cc3)n(-c3cccc(C(=O)[O-])c3)c(=O)c2c1	ZINC000020426620	518616720	/nfs/dbraw/zinc/61/67/20/518616720.db2.gz	LHFIMCODWHVLFT-XNTDXEJSSA-N	-1	0	480.564	6.333	50	30	biogenic	JKEARM
C=CCN1C(=O)/C(=C/c2c(OCc3ccc(C(=O)[O-])cc3)ccc3ccccc32)SC1=S	ZINC000009260887	518824060	/nfs/dbraw/zinc/82/40/60/518824060.db2.gz	HGBJVCPTAHPQCO-HMAPJEAMSA-N	-1	0	461.564	5.504	50	30		JKEARM
CC(C)(C)c1cc(Cl)c([O-])c(N=CC2=CC(=[NH+][N-]c3cccc(Br)c3)C=CC2=O)c1	ZINC000009246259	518998001	/nfs/dbraw/zinc/99/80/01/518998001.db2.gz	WEDZHZBGLLGNCJ-AFDPEFSASA-N	-1	0	486.797	7.977	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2cccc(F)c2)no1	ZINC000009110826	518999204	/nfs/dbraw/zinc/99/92/04/518999204.db2.gz	FXFPQBQEJRVALY-FQEVSTJZSA-N	-1	0	499.336	5.657	50	30		JKEARM
C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1OCC	ZINC000033397040	519003541	/nfs/dbraw/zinc/00/35/41/519003541.db2.gz	PEYUGXCEDLDCOL-UVTDQMKNSA-N	-1	0	461.301	5.464	50	30		JKEARM
C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1	ZINC000009094942	519039965	/nfs/dbraw/zinc/03/99/65/519039965.db2.gz	LXTRFOJCWUGVTR-UHFFFAOYSA-N	-1	0	456.951	5.266	50	30		JKEARM
C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000009312700	519062871	/nfs/dbraw/zinc/06/28/71/519062871.db2.gz	UWBJXZZQBFUSGB-NRFANRHFSA-N	-1	0	495.329	5.093	50	30		JKEARM
C=CCc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1	ZINC000010060005	519123910	/nfs/dbraw/zinc/12/39/10/519123910.db2.gz	WNDBUULXWFQONW-JLPGSUDCSA-N	-1	0	488.971	5.508	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000009271229	519720614	/nfs/dbraw/zinc/72/06/14/519720614.db2.gz	GXUTWCYXWIDGIU-JOCHJYFZSA-N	-1	0	481.335	5.735	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000009271230	519720973	/nfs/dbraw/zinc/72/09/73/519720973.db2.gz	GXUTWCYXWIDGIU-QFIPXVFZSA-N	-1	0	481.335	5.735	50	30		JKEARM
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)cc1	ZINC000071767232	519732138	/nfs/dbraw/zinc/73/21/38/519732138.db2.gz	LEPBMOQYUCUVHO-WYMPLXKRSA-N	-1	0	463.342	5.241	50	30		JKEARM
CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@@](=O)([O-])OC	ZINC000015546241	520001713	/nfs/dbraw/zinc/00/17/13/520001713.db2.gz	XPTFBVFCGHXMRK-OAQYLSRUSA-N	-1	0	492.556	7.195	50	30	in-vitro	JKEARM
CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(=O)[O-])c1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1	ZINC000009775610	520255458	/nfs/dbraw/zinc/25/54/58/520255458.db2.gz	FVIXNPDLRBFTNH-UHFFFAOYSA-N	-1	0	487.571	6.414	50	30		JKEARM
CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009425012	520257605	/nfs/dbraw/zinc/25/76/05/520257605.db2.gz	WUYZKAJJXFFXHM-QHCPKHFHSA-N	-1	0	480.948	5.988	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc(O)c(C(=O)[O-])c2)o1	ZINC000000712074	520269149	/nfs/dbraw/zinc/26/91/49/520269149.db2.gz	OEGFTYGBWOOLPR-MUUNZHRXSA-N	-1	0	479.532	6.813	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000009461721	520421576	/nfs/dbraw/zinc/42/15/76/520421576.db2.gz	KOOKSVAULNEAMZ-XMMPIXPASA-N	-1	0	488.496	5.310	50	30		JKEARM
CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4C5=C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCO	ZINC000008762099	520641237	/nfs/dbraw/zinc/64/12/37/520641237.db2.gz	YUPJVLIAKAOESJ-PKZFYQATSA-N	-1	0	498.704	6.307	50	30	biogenic	JKEARM
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000012411367	520785464	/nfs/dbraw/zinc/78/54/64/520785464.db2.gz	LMDSCQMKUQOMGG-DNOBIOAJSA-N	-1	0	485.540	5.987	50	30		JKEARM
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000016426702	520786246	/nfs/dbraw/zinc/78/62/46/520786246.db2.gz	RXRYAOOHVJUQOQ-JBEBIEQOSA-N	-1	0	477.542	5.740	50	30		JKEARM
CCOc1ccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3o2)cc1	ZINC000002843143	520820998	/nfs/dbraw/zinc/82/09/98/520820998.db2.gz	DQYRWHYUTUVVEF-RPPGKUMJSA-N	-1	0	465.893	6.528	50	30		JKEARM
CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c([O-])c(Br)c3)S2)cc1	ZINC000009720714	520860347	/nfs/dbraw/zinc/86/03/47/520860347.db2.gz	LHXHTIFCTTZTEH-OQLLNIDSSA-N	-1	0	498.196	5.208	50	30		JKEARM
CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000016729410	520863298	/nfs/dbraw/zinc/86/32/98/520863298.db2.gz	VQAGIBGGDJWFMP-FQEVSTJZSA-N	-1	0	483.977	5.462	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	ZINC000009456018	520880036	/nfs/dbraw/zinc/88/00/36/520880036.db2.gz	VPCPFHDWPVQBLJ-SANMLTNESA-N	-1	0	496.519	5.957	50	30		JKEARM
CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000009360903	520894934	/nfs/dbraw/zinc/89/49/34/520894934.db2.gz	GGZPAOMEVDNCJB-HSZRJFAPSA-N	-1	0	496.947	5.607	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N	ZINC000008916150	520896901	/nfs/dbraw/zinc/89/69/01/520896901.db2.gz	URNZCJCKIPIAAL-SFTDATJTSA-N	-1	0	490.386	5.358	50	30		JKEARM
CCCCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009470754	520897280	/nfs/dbraw/zinc/89/72/80/520897280.db2.gz	MPMAMRFNAMFMBX-QFIPXVFZSA-N	-1	0	450.466	5.084	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1	ZINC000012403906	520899007	/nfs/dbraw/zinc/89/90/07/520899007.db2.gz	ONUXNLZWORUPKZ-PKAZHMFMSA-N	-1	0	463.872	5.673	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(C(=O)c2ccccc2)cc1	ZINC000009144669	520899152	/nfs/dbraw/zinc/89/91/52/520899152.db2.gz	QGMBFRPVWUXQBN-FAJYDZGRSA-N	-1	0	465.538	5.232	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1Cl	ZINC000012275764	520899491	/nfs/dbraw/zinc/89/94/91/520899491.db2.gz	LYQNRXSQPWBLES-ULJHMMPZSA-N	-1	0	475.317	5.216	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1	ZINC000009042062	521238595	/nfs/dbraw/zinc/23/85/95/521238595.db2.gz	YAXHDTPJTDNMLF-OAQYLSRUSA-N	-1	0	492.578	5.548	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1	ZINC000009186689	521239344	/nfs/dbraw/zinc/23/93/44/521239344.db2.gz	STILBMUOTJXQEX-OAQYLSRUSA-N	-1	0	498.988	5.604	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1	ZINC000009275538	521301128	/nfs/dbraw/zinc/30/11/28/521301128.db2.gz	WTZJCXBMJDPNML-JOCHJYFZSA-N	-1	0	490.968	6.131	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009333779	521302012	/nfs/dbraw/zinc/30/20/12/521302012.db2.gz	UOLHIKPFKDFHAF-FQEVSTJZSA-N	-1	0	496.997	6.193	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000016730275	521610432	/nfs/dbraw/zinc/61/04/32/521610432.db2.gz	KSTNFWLUZKMYAC-HXUWFJFHSA-N	-1	0	494.544	5.167	50	30		JKEARM
CCc1ccccc1/N=C1\S/C(=C\c2ccccc2OCC(=O)[O-])C(=O)N1c1ccccc1CC	ZINC000015015896	521805743	/nfs/dbraw/zinc/80/57/43/521805743.db2.gz	FWFJTDMITHGDRM-HZPABMAHSA-N	-1	0	486.593	6.083	50	30		JKEARM
COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)cc2)cc(OC)c1OC	ZINC000009329733	521900191	/nfs/dbraw/zinc/90/01/91/521900191.db2.gz	ATSBCOZQTYFMJY-CVKSISIWSA-N	-1	0	476.558	5.095	50	30		JKEARM
COC(=O)c1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1	ZINC000016948816	521938760	/nfs/dbraw/zinc/93/87/60/521938760.db2.gz	BKCRYCFSKAWXHV-OPEKNORGSA-N	-1	0	460.437	5.134	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C)c(Br)c4)c3=O)n2)cc1	ZINC000012275698	523164957	/nfs/dbraw/zinc/16/49/57/523164957.db2.gz	RCOSNQHAMRKHBG-PLRJNAJWSA-N	-1	0	484.379	5.080	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000009334278	523567678	/nfs/dbraw/zinc/56/76/78/523567678.db2.gz	NORDDGPBJPMFCK-IBGZPJMESA-N	-1	0	499.932	5.113	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Cl)c2)cc1Cl	ZINC000009068185	523568224	/nfs/dbraw/zinc/56/82/24/523568224.db2.gz	BYFAEUWPZNXETO-IBGZPJMESA-N	-1	0	489.380	5.858	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000009464295	523568869	/nfs/dbraw/zinc/56/88/69/523568869.db2.gz	SYPVKVNDRVIGLF-FQEVSTJZSA-N	-1	0	455.297	5.180	50	30		JKEARM
CCc1ccc2oc(-c3cc(/N=C\c4cc5c(cc4Br)OCO5)ccc3[O-])nc2c1	ZINC000003032376	524060657	/nfs/dbraw/zinc/06/06/57/524060657.db2.gz	CVHXQKROWBSKRV-GATIEOLUSA-N	-1	0	465.303	6.005	50	30		JKEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC	ZINC000009239894	524107447	/nfs/dbraw/zinc/10/74/47/524107447.db2.gz	NJLPCPVDWACODT-HXUWFJFHSA-N	-1	0	494.500	5.137	50	30		JKEARM
COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC	ZINC000009123756	524110668	/nfs/dbraw/zinc/11/06/68/524110668.db2.gz	TYWFQNFIDBBXTP-LJQANCHMSA-N	-1	0	496.541	5.297	50	30		JKEARM
COc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(CCC(=O)[O-])C2=C1C(=O)CC(C)(C)C2	ZINC000013897964	524200355	/nfs/dbraw/zinc/20/03/55/524200355.db2.gz	NZTIJIPYFZXDER-UHFFFAOYSA-N	-1	0	486.008	5.509	50	30		JKEARM
COc1ccccc1/N=C1\S/C(=C\c2cn(CC(=O)[O-])c3ccccc23)C(=O)N1C1CCCCC1	ZINC000033349622	524328984	/nfs/dbraw/zinc/32/89/84/524328984.db2.gz	OMGRYKLZKSHUPJ-RFPIQIMSSA-N	-1	0	489.597	5.671	50	30		JKEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000009110108	524384873	/nfs/dbraw/zinc/38/48/73/524384873.db2.gz	YSAQKSSOLNNGJN-NRFANRHFSA-N	-1	0	498.760	5.894	50	30		JKEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009013862	524386166	/nfs/dbraw/zinc/38/61/66/524386166.db2.gz	WXLUNOWIGQHRQV-NRFANRHFSA-N	-1	0	464.861	5.040	50	30		JKEARM
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(C(=O)[O-])[C@H](O)CC[C@@]34C)[C@@H]2[C@H]1C	ZINC000014089759	524714557	/nfs/dbraw/zinc/71/45/57/524714557.db2.gz	YIMHGPSYDOGBPI-YZCVQEKWSA-N	-1	0	470.694	6.269	50	30	endogenous,in-man	JKEARM
COc1ccc(OCc2nnc(SC/C(=N/[O-])c3ccc(Cl)cc3)n2-c2ccccc2)cc1	ZINC000004528555	524977236	/nfs/dbraw/zinc/97/72/36/524977236.db2.gz	XEERREQJTFXWSO-SLMZUGIISA-N	-1	0	480.977	5.479	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc(Br)c2)no1	ZINC000012468376	525049219	/nfs/dbraw/zinc/04/92/19/525049219.db2.gz	PWXGCSADNXIHHC-SFHVURJKSA-N	-1	0	473.710	5.182	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1	ZINC000009413239	525050416	/nfs/dbraw/zinc/05/04/16/525050416.db2.gz	GLRYWDXZHCCISK-RUZDIDTESA-N	-1	0	484.483	5.484	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1	ZINC000009380046	525222488	/nfs/dbraw/zinc/22/24/88/525222488.db2.gz	LCAQJJDDMYJEKF-OAQYLSRUSA-N	-1	0	487.861	6.150	50	30		JKEARM
COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000021722511	525228499	/nfs/dbraw/zinc/22/84/99/525228499.db2.gz	QQDPAKMLXFKXAX-XDBZFTIUSA-N	-1	0	486.524	5.054	50	30		JKEARM
Cc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3[O-])nc(Nc3ccc(C)cc3)[nH]2)cc1	ZINC000036162610	525326782	/nfs/dbraw/zinc/32/67/82/525326782.db2.gz	ZVLCMSTUTBQMDH-AFUMVMLFSA-N	-1	0	470.493	5.035	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC	ZINC000009043581	525386383	/nfs/dbraw/zinc/38/63/83/525386383.db2.gz	ZEGHKENOLBQLME-NRFANRHFSA-N	-1	0	494.500	5.137	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1	ZINC000009380047	525386543	/nfs/dbraw/zinc/38/65/43/525386543.db2.gz	LCAQJJDDMYJEKF-NRFANRHFSA-N	-1	0	487.861	6.150	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000009135610	525669276	/nfs/dbraw/zinc/66/92/76/525669276.db2.gz	UZPCMBUXWCAHLN-NRFANRHFSA-N	-1	0	460.486	5.227	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccccc3F)sc2c1	ZINC000009239774	525669479	/nfs/dbraw/zinc/66/94/79/525669479.db2.gz	YGTPGKJTJUTAEA-IBGZPJMESA-N	-1	0	466.515	5.288	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000009374758	525670350	/nfs/dbraw/zinc/67/03/50/525670350.db2.gz	GODJZSOHJWVADC-LJQANCHMSA-N	-1	0	466.902	5.334	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000009045139	525670514	/nfs/dbraw/zinc/67/05/14/525670514.db2.gz	VBPINNSXWGCHEB-LJQANCHMSA-N	-1	0	466.515	5.288	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009271245	525671072	/nfs/dbraw/zinc/67/10/72/525671072.db2.gz	PPICKDYERUOZMK-OAQYLSRUSA-N	-1	0	494.931	5.880	50	30		JKEARM
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1	ZINC000003083474	525744117	/nfs/dbraw/zinc/74/41/17/525744117.db2.gz	FISKMAZSDNWCRH-JQAMDZJQSA-N	-1	0	490.730	7.436	50	30		JKEARM
Cc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1	ZINC000009436695	525790790	/nfs/dbraw/zinc/79/07/90/525790790.db2.gz	LAAMQNKDGVMOOY-HXUWFJFHSA-N	-1	0	489.578	5.515	50	30		JKEARM
Cc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000000985251	525792824	/nfs/dbraw/zinc/79/28/24/525792824.db2.gz	HBARLUBOCMXGNF-YKGWIAGDSA-N	-1	0	480.564	5.760	50	30		JKEARM
Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)S2)c(C)c1	ZINC000012447030	525969274	/nfs/dbraw/zinc/96/92/74/525969274.db2.gz	CUHGSRZFHGCPEB-RGVLZGJSSA-N	-1	0	452.919	5.807	50	30		JKEARM
Cc1ccc(/N=C2\S/C(=C\c3cccc(OCC(=O)[O-])c3)C(=O)N2Cc2ccccc2)cc1	ZINC000009304656	525972615	/nfs/dbraw/zinc/97/26/15/525972615.db2.gz	QQYUOJSWORJMPO-WTTGCPTKSA-N	-1	0	458.539	5.263	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Cl)c2)o1	ZINC000009046422	526029023	/nfs/dbraw/zinc/02/90/23/526029023.db2.gz	RPKRCYUCPWVDND-NRFANRHFSA-N	-1	0	478.957	6.251	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1	ZINC000009045246	526030719	/nfs/dbraw/zinc/03/07/19/526030719.db2.gz	SSRCBBYFBFMMIW-LJQANCHMSA-N	-1	0	479.445	5.028	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)o1	ZINC000009044174	526032121	/nfs/dbraw/zinc/03/21/21/526032121.db2.gz	MLLFCPAYYIGKKP-IBGZPJMESA-N	-1	0	479.445	5.028	50	30		JKEARM
Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000033348845	526091917	/nfs/dbraw/zinc/09/19/17/526091917.db2.gz	BQHPHBMLHPNFBZ-JLYGMLMHSA-N	-1	0	485.609	6.339	50	30		JKEARM
Cc1ccc2nc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3)oc2c1	ZINC000003162626	526242445	/nfs/dbraw/zinc/24/24/45/526242445.db2.gz	CXHMJPDATMRQCT-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000009065192	526251376	/nfs/dbraw/zinc/25/13/76/526251376.db2.gz	MTEOMAFZKBLBAI-NRFANRHFSA-N	-1	0	489.484	5.435	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000009044997	526251770	/nfs/dbraw/zinc/25/17/70/526251770.db2.gz	RDEFPRIVWJNNKG-IBGZPJMESA-N	-1	0	466.971	6.103	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009008334	526252191	/nfs/dbraw/zinc/25/21/91/526252191.db2.gz	GKRVNHNYUPCTKR-IBGZPJMESA-N	-1	0	466.971	6.103	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009008333	526252583	/nfs/dbraw/zinc/25/25/83/526252583.db2.gz	GKRVNHNYUPCTKR-LJQANCHMSA-N	-1	0	466.971	6.103	50	30		JKEARM
Cc1ccc(C)c(/N=C2\S/C(=C\c3cc(Cl)cc(Cl)c3[O-])C(=O)N2c2cc(C)ccc2C)c1	ZINC000002073612	526258006	/nfs/dbraw/zinc/25/80/06/526258006.db2.gz	HYFACHLFILXJAF-NOMMCYAHSA-N	-1	0	497.447	7.741	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000009014529	526269138	/nfs/dbraw/zinc/26/91/38/526269138.db2.gz	LSTOQMPKLCCTPQ-FQEVSTJZSA-N	-1	0	479.286	5.140	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009043678	526269576	/nfs/dbraw/zinc/26/95/76/526269576.db2.gz	QVDBEEXDJJTRFW-IBGZPJMESA-N	-1	0	469.722	5.280	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000009271358	526269597	/nfs/dbraw/zinc/26/95/97/526269597.db2.gz	CRCLZOKFTVHFET-LJQANCHMSA-N	-1	0	469.722	5.280	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1	ZINC000009301898	526269924	/nfs/dbraw/zinc/26/99/24/526269924.db2.gz	VVWRZZQTWSWJGF-FQEVSTJZSA-N	-1	0	468.387	5.397	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009273618	526270207	/nfs/dbraw/zinc/27/02/07/526270207.db2.gz	LKAXUTPTCKFFJU-FQEVSTJZSA-N	-1	0	457.835	6.142	50	30		JKEARM
O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000009087250	526270241	/nfs/dbraw/zinc/27/02/41/526270241.db2.gz	HULFCYOWNIPCEB-HXUWFJFHSA-N	-1	0	479.286	5.140	50	30		JKEARM
O=C1C(=O)N(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2Cl)C1=C([O-])c1ccccc1	ZINC000009462584	526270388	/nfs/dbraw/zinc/27/03/88/526270388.db2.gz	YECJESNZYXSILU-FQEVSTJZSA-N	-1	0	458.728	6.430	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000009459783	526270478	/nfs/dbraw/zinc/27/04/78/526270478.db2.gz	ALSFHNLOZSPUJD-HXUWFJFHSA-N	-1	0	468.387	5.397	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1	ZINC000009236296	526270614	/nfs/dbraw/zinc/27/06/14/526270614.db2.gz	JKFOMBCLFBBXQB-FQEVSTJZSA-N	-1	0	475.825	6.281	50	30		JKEARM
O=C1C(=O)N(c2nc3ccccc3s2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000004641149	526270810	/nfs/dbraw/zinc/27/08/10/526270810.db2.gz	WECXOIVQSFZTMM-FQEVSTJZSA-N	-1	0	464.905	5.872	50	30		JKEARM
O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009088919	526271062	/nfs/dbraw/zinc/27/10/62/526271062.db2.gz	OPTMZWRRLORTGN-LJQANCHMSA-N	-1	0	469.722	5.280	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1	ZINC000009271928	526271076	/nfs/dbraw/zinc/27/10/76/526271076.db2.gz	LFHFCUKHIOHHOF-HXUWFJFHSA-N	-1	0	459.370	5.767	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009042760	526272008	/nfs/dbraw/zinc/27/20/08/526272008.db2.gz	GDHNDNCDYUECQN-MRXNPFEDSA-N	-1	0	475.751	5.342	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc2oc(-c3cccc(F)c3)nc2c1	ZINC000003113088	526322143	/nfs/dbraw/zinc/32/21/43/526322143.db2.gz	UVVICWDRYGLJOG-YSURURNPSA-N	-1	0	490.126	6.615	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(Sc2ccccc2)nc1Sc1ccccc1	ZINC000012369284	526324105	/nfs/dbraw/zinc/32/41/05/526324105.db2.gz	ZLJUCPLLBQVEDD-JFLMPSFJSA-N	-1	0	483.445	8.147	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N\c1ccccc1SCc1nc(-c2ccc(Cl)cc2)no1	ZINC000020414075	526324144	/nfs/dbraw/zinc/32/41/44/526324144.db2.gz	QZHVVCZMMNAUMT-RAWMCFOBSA-N	-1	0	490.799	7.445	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc(Br)c3)nc2c1	ZINC000003066583	526324810	/nfs/dbraw/zinc/32/48/10/526324810.db2.gz	RRAQLKSCJWOVDP-YSURURNPSA-N	-1	0	462.130	7.020	50	30		JKEARM
[O-]c1c(Cl)cccc1/C=N/c1cc(C(F)(F)F)ccc1Oc1cc(Cl)ccc1Cl	ZINC000003664677	526325444	/nfs/dbraw/zinc/32/54/44/526325444.db2.gz	XYSVRCRWYMHYNB-YPXUMCKCSA-N	-1	0	460.666	7.914	50	30		JKEARM
[O-]c1c(I)cc(I)cc1/C=N/c1cccc2ccccc21	ZINC000014923461	526330829	/nfs/dbraw/zinc/33/08/29/526330829.db2.gz	ZJQXRRXOBOPCQF-KEBDBYFISA-N	-1	0	499.089	5.505	50	30		JKEARM
[O-]c1cc(/N=C/c2cccc(I)c2O)ccc1-c1nc2ccccc2s1	ZINC000003084993	526333299	/nfs/dbraw/zinc/33/32/99/526333299.db2.gz	WVKBGAAGDDRUHT-SSDVNMTOSA-N	-1	0	472.307	5.730	50	30		JKEARM
O=C([O-])c1cc(NN=Cc2cc(Br)ccc2OCc2ccccc2Cl)ccc1Cl	ZINC000009234408	526347593	/nfs/dbraw/zinc/34/75/93/526347593.db2.gz	OASQKLFGJJPEET-OPEKNORGSA-N	-1	0	494.172	6.479	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)s1	ZINC000009186497	526354735	/nfs/dbraw/zinc/35/47/35/526354735.db2.gz	WRCYPDYWEIMHMG-MRXNPFEDSA-N	-1	0	490.766	5.045	50	30		JKEARM
N#Cc1c(SCc2ccc(C(=O)[O-])cc2)nc(-c2cccs2)cc1-c1ccc(Cl)cc1	ZINC000008448526	526531483	/nfs/dbraw/zinc/53/14/83/526531483.db2.gz	HMVQNRAVACAHSB-UHFFFAOYSA-N	-1	0	462.983	6.993	50	30		JKEARM
O=C(CCc1ccccc1)NC([N-]c1nc2ccc(F)cc2s1)(C(F)(F)F)C(F)(F)F	ZINC000009087769	526608579	/nfs/dbraw/zinc/60/85/79/526608579.db2.gz	PSGWYRNKEUWATA-UHFFFAOYSA-N	-1	0	465.394	5.417	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H](c2ccccc2)C1=C([O-])c1ccco1	ZINC000009357893	526824474	/nfs/dbraw/zinc/82/44/74/526824474.db2.gz	MEDDXWZLQCLXMM-IBGZPJMESA-N	-1	0	493.541	5.345	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1cccs1	ZINC000009069951	526833833	/nfs/dbraw/zinc/83/38/33/526833833.db2.gz	JRYHSRJWEYFGSE-GOSISDBHSA-N	-1	0	481.486	5.188	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(F)c2)C1=C([O-])c1cccs1	ZINC000009065248	526833905	/nfs/dbraw/zinc/83/39/05/526833905.db2.gz	UUAYTFJCBKTAGL-SFHVURJKSA-N	-1	0	454.479	5.419	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccco2)C1=C([O-])c1cccs1	ZINC000009329373	526834214	/nfs/dbraw/zinc/83/42/14/526834214.db2.gz	YRMJJHVEZBADEO-QGZVFWFLSA-N	-1	0	481.580	5.268	50	30		JKEARM
O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])S/C(=N\c2ccccc2)N1c1ccccc1	ZINC000015015420	526938148	/nfs/dbraw/zinc/93/81/48/526938148.db2.gz	KVMFLRITPRBMQY-WRANEOQNSA-N	-1	0	496.342	5.872	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000009270915	526960778	/nfs/dbraw/zinc/96/07/78/526960778.db2.gz	SYDJGJWHFFDKIK-GOSISDBHSA-N	-1	0	459.354	5.850	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(Br)c2)sc1C	ZINC000009070546	526961349	/nfs/dbraw/zinc/96/13/49/526961349.db2.gz	PXCXQEBNDCNTOP-SFHVURJKSA-N	-1	0	487.350	5.444	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Br)cc2)sc1C	ZINC000009271306	526961896	/nfs/dbraw/zinc/96/18/96/526961896.db2.gz	PQMWHQVDMQCXHM-MRXNPFEDSA-N	-1	0	475.389	5.367	50	30		JKEARM
O=C1Nc2ccc(Br)cc2C1=N[N-]c1nc2ccc(Cl)cc2c(-c2ccccc2)n1	ZINC000009368594	527088511	/nfs/dbraw/zinc/08/85/11/527088511.db2.gz	NCAHLUQVAZAOLO-UHFFFAOYSA-N	-1	0	478.737	5.481	50	30		JKEARM
O=S(=O)(c1ccc(Cl)cc1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1Cl	ZINC000003126530	527272457	/nfs/dbraw/zinc/27/24/57/527272457.db2.gz	HQKVTUXWGGENSX-YSURURNPSA-N	-1	0	475.180	6.589	50	30		JKEARM
O=C(Nc1cccc(/N=C/c2cc(Br)cc(Cl)c2[O-])c1)c1ccc(Cl)cc1Cl	ZINC000012285359	527323480	/nfs/dbraw/zinc/32/34/80/527323480.db2.gz	LBHJROLHKUGXMM-KIBLKLHPSA-N	-1	0	498.591	7.118	50	30		JKEARM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1	ZINC000009404128	527326395	/nfs/dbraw/zinc/32/63/95/527326395.db2.gz	SNHFGGWKUWVANI-DHRITJCHSA-N	-1	0	455.352	6.281	50	30		JKEARM
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000038141429	527550008	/nfs/dbraw/zinc/55/00/08/527550008.db2.gz	UZUFPBIDKMEQEQ-UHFFFAOYSA-N	-1	0	464.071	5.080	50	30	in-man	JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1cccs1	ZINC000009057773	527571161	/nfs/dbraw/zinc/57/11/61/527571161.db2.gz	IOMUMDUWNGQKCT-SOKVYYICSA-N	-1	0	490.556	5.653	50	30		JKEARM
O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccccc2)C2=C1CCCC2=O	ZINC000001129897	527590575	/nfs/dbraw/zinc/59/05/75/527590575.db2.gz	WBJVCIQWBJALTP-UHFFFAOYSA-N	-1	0	471.553	5.154	50	30		JKEARM
O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCc2ccccc2)C2=C1CCCC2=O	ZINC000016266598	527608486	/nfs/dbraw/zinc/60/84/86/527608486.db2.gz	CHUDKHLTVKTVPW-UHFFFAOYSA-N	-1	0	491.971	5.417	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1	ZINC000102368940	534968480	/nfs/dbraw/zinc/96/84/80/534968480.db2.gz	SFYBAZCWGMIABD-WOOAAIBNSA-N	-1	0	499.386	5.319	50	30		JKEARM
CCCCCCCCCCCCC/C=C\C[C@H](CC(=O)[O-])C(=O)Nc1cccc2ccncc21	ZINC000102312640	534983333	/nfs/dbraw/zinc/98/33/33/534983333.db2.gz	LZLVSPQVVVRZIJ-IHXXNJTDSA-N	-1	0	466.666	7.912	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000102866003	535441860	/nfs/dbraw/zinc/44/18/60/535441860.db2.gz	RVEAWXFMFFOWPE-YDJIHCHBSA-N	-1	0	496.997	6.036	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102509604	535441978	/nfs/dbraw/zinc/44/19/78/535441978.db2.gz	QSEMUEWIVXAXPX-NHFXJNLRSA-N	-1	0	480.929	5.568	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102482844	535442732	/nfs/dbraw/zinc/44/27/32/535442732.db2.gz	JMFQNQWTLJWBTP-NHFXJNLRSA-N	-1	0	464.474	5.053	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000102719178	535828283	/nfs/dbraw/zinc/82/82/83/535828283.db2.gz	WNCHMAXYZQRDES-MRJHHRETSA-N	-1	0	489.509	5.295	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000102719176	535828924	/nfs/dbraw/zinc/82/89/24/535828924.db2.gz	WNCHMAXYZQRDES-JBCNATCCSA-N	-1	0	489.509	5.295	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102731498	535828964	/nfs/dbraw/zinc/82/89/64/535828964.db2.gz	VKLDMVOUGIVYDF-JBCNATCCSA-N	-1	0	478.957	6.040	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(OC)c3)sc2c1	ZINC000102720160	535829794	/nfs/dbraw/zinc/82/97/94/535829794.db2.gz	QWMUHJUXWCWBDL-MRJHHRETSA-N	-1	0	460.511	5.087	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(OC)cc3)sc2c1	ZINC000102804160	535829891	/nfs/dbraw/zinc/82/98/91/535829891.db2.gz	RXNUXSQIOBXYHG-JBCNATCCSA-N	-1	0	460.511	5.087	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3OC)sc2c1	ZINC000102705303	535830118	/nfs/dbraw/zinc/83/01/18/535830118.db2.gz	JTVZVJGJTXLVRS-MRJHHRETSA-N	-1	0	460.511	5.087	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102706028	535830548	/nfs/dbraw/zinc/83/05/48/535830548.db2.gz	ASDWWGLVEBJABA-MOBKVPTQSA-N	-1	0	476.504	5.763	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000102706014	535831277	/nfs/dbraw/zinc/83/12/77/535831277.db2.gz	KREPGZNTBVIJMY-NHFXJNLRSA-N	-1	0	491.550	5.455	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C)o3)sc2c1	ZINC000102890269	535832180	/nfs/dbraw/zinc/83/21/80/535832180.db2.gz	VFFMYHFGLSCGOW-WOOAAIBNSA-N	-1	0	450.541	5.448	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102701807	535832238	/nfs/dbraw/zinc/83/22/38/535832238.db2.gz	LPDZRTZMTOFAOW-NHFXJNLRSA-N	-1	0	464.543	5.686	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102532840	536568264	/nfs/dbraw/zinc/56/82/64/536568264.db2.gz	FZODMKXOSKYFPZ-MOBKVPTQSA-N	-1	0	490.512	5.079	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2F)cc1	ZINC000102883310	536569778	/nfs/dbraw/zinc/56/97/78/536569778.db2.gz	OXUKQJNCTVOIMF-HOGKFDNTSA-N	-1	0	490.512	5.079	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000102697324	536855282	/nfs/dbraw/zinc/85/52/82/536855282.db2.gz	FPIHXKCUNAVOBD-IUKMQXEJSA-N	-1	0	491.971	5.296	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000102882878	537054923	/nfs/dbraw/zinc/05/49/23/537054923.db2.gz	YMJJZNSGMLVUSS-LFVOPCPISA-N	-1	0	482.970	5.646	50	30		JKEARM
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc(C#N)cc1	ZINC000000686751	553756785	/nfs/dbraw/zinc/75/67/85/553756785.db2.gz	NTWUDPIXMWGWNU-SRZZPIQSSA-N	-1	0	474.973	5.599	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccc(Br)c2)s1	ZINC000000703146	553762386	/nfs/dbraw/zinc/76/23/86/553762386.db2.gz	HHUFTNZOMWIARE-SFHVURJKSA-N	-1	0	496.342	5.138	50	30		JKEARM
O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1)c1ccccc1Cl	ZINC000000725326	553774058	/nfs/dbraw/zinc/77/40/58/553774058.db2.gz	CMFKNKAQRFVSCP-FOKLQQMPSA-N	-1	0	474.698	5.719	50	30		JKEARM
O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1	ZINC000000856606	553800583	/nfs/dbraw/zinc/80/05/83/553800583.db2.gz	XGWZNXNOSBEPQS-HXUWFJFHSA-N	-1	0	479.286	5.140	50	30		JKEARM
Cc1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])cc3)nc2c1	ZINC000000864759	553804088	/nfs/dbraw/zinc/80/40/88/553804088.db2.gz	NVVSLNPGLSHKPS-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1cccc(-c2cn3ccccc3n2)c1	ZINC000000880445	553817452	/nfs/dbraw/zinc/81/74/52/553817452.db2.gz	PLVPARCUHDWBRG-FOKLQQMPSA-N	-1	0	471.152	5.983	50	30		JKEARM
Cc1ccc(-c2nc3ncccc3o2)cc1/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000000989968	553894599	/nfs/dbraw/zinc/89/45/99/553894599.db2.gz	JTDQKPCJPCAYNS-YSURURNPSA-N	-1	0	487.151	6.179	50	30		JKEARM
COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nc(C)c(C)s4)[C@H]3c3ccccc3F)oc21	ZINC000001052660	553901847	/nfs/dbraw/zinc/90/18/47/553901847.db2.gz	PKRXDLQLYPMUFI-FQEVSTJZSA-N	-1	0	478.501	5.437	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N	ZINC000001087306	553905939	/nfs/dbraw/zinc/90/59/39/553905939.db2.gz	IEXJNNDNKAKNEW-RTWAWAEBSA-N	-1	0	480.380	5.903	50	30		JKEARM
COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000001097615	553906886	/nfs/dbraw/zinc/90/68/86/553906886.db2.gz	SDUCGNJMNAKSTA-JRPXNJEYSA-N	-1	0	496.563	5.461	50	30		JKEARM
O=C1C(=O)N(c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Br)cc1	ZINC000001208720	553932761	/nfs/dbraw/zinc/93/27/61/553932761.db2.gz	MPDQERDRGWEJSP-HXUWFJFHSA-N	-1	0	479.286	5.140	50	30		JKEARM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2cc(Br)c3ccccc3c2O)cc1	ZINC000001228652	553936447	/nfs/dbraw/zinc/93/64/47/553936447.db2.gz	VVXCXAPSPJUGEK-CVKSISIWSA-N	-1	0	495.398	6.168	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)no1	ZINC000001413392	553967565	/nfs/dbraw/zinc/96/75/65/553967565.db2.gz	CHLWXJSAMDPHEA-FQEVSTJZSA-N	-1	0	454.885	5.548	50	30		JKEARM
O=C(NC(=S)[N-]c1ccccc1SC(F)(F)C(F)(F)C(F)(F)F)c1cccs1	ZINC000001751653	553985789	/nfs/dbraw/zinc/98/57/89/553985789.db2.gz	OMOGRBVRZMBJGY-UHFFFAOYSA-N	-1	0	462.437	5.757	50	30		JKEARM
C=CCN(CC=C)Cc1c([O-])ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc21	ZINC000001771781	553986910	/nfs/dbraw/zinc/98/69/10/553986910.db2.gz	CQINOMIITKNALV-UHFFFAOYSA-N	-1	0	481.470	6.637	50	30		JKEARM
O=C(NC(=Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[n-]1)Nc1ccccc1)c1ccccc1	ZINC000001865621	553998902	/nfs/dbraw/zinc/99/89/02/553998902.db2.gz	UDRDFUMXZFLKPS-UHFFFAOYSA-N	-1	0	489.988	5.245	50	30		JKEARM
[O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cc4ccccc4cc3O)nc2c1	ZINC000001882738	554000384	/nfs/dbraw/zinc/00/03/84/554000384.db2.gz	FZGVWYLXYXWSEM-KKMKTNMSSA-N	-1	0	493.744	7.226	50	30		JKEARM
COc1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(Cl)c4[O-])cc3)nc2c1	ZINC000001885559	554000775	/nfs/dbraw/zinc/00/07/75/554000775.db2.gz	NIXXGZFVFMTGQJ-BHGWPJFGSA-N	-1	0	457.711	6.376	50	30		JKEARM
O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c([O-])c([N+](=O)[O-])c1	ZINC000001885655	554000827	/nfs/dbraw/zinc/00/08/27/554000827.db2.gz	YKFPSCDJLKOPFH-LSHDLFTRSA-N	-1	0	483.234	5.530	50	30		JKEARM
CCOc1cc(C=Nn2c(=S)[n-]nc2C(F)(F)F)ccc1OCc1c(F)cccc1Cl	ZINC000001918455	554004567	/nfs/dbraw/zinc/00/45/67/554004567.db2.gz	SLCZOGNFEMNYKW-YCPBAFNGSA-N	-1	0	474.867	5.238	50	30		JKEARM
O=C(Nc1cccc2ccccc21)c1cccc(/N=C/c2cc(Cl)cc(Br)c2[O-])c1	ZINC000001924044	554004844	/nfs/dbraw/zinc/00/48/44/554004844.db2.gz	JJYGORMTJCQIEA-MZJWZYIUSA-N	-1	0	479.761	6.964	50	30		JKEARM
CN(C)c1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4[O-])ccc3o2)cc1	ZINC000001922551	554004958	/nfs/dbraw/zinc/00/49/58/554004958.db2.gz	LIPNLVBMQGOIMZ-BRJLIKDPSA-N	-1	0	470.754	6.433	50	30		JKEARM
O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1)c1ccc(F)cc1	ZINC000001947763	554006053	/nfs/dbraw/zinc/00/60/53/554006053.db2.gz	MYHGRVMQPWKBFR-STBIYBPSSA-N	-1	0	469.472	6.033	50	30		JKEARM
O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1[O-]	ZINC000001947815	554006113	/nfs/dbraw/zinc/00/61/13/554006113.db2.gz	FCQVDLYXSPLQDB-MUFRIFMGSA-N	-1	0	483.911	7.103	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(Br)cc1F	ZINC000001957535	554007917	/nfs/dbraw/zinc/00/79/17/554007917.db2.gz	XWDHINTXZVRYNP-NGYBGAFCSA-N	-1	0	451.915	5.569	50	30		JKEARM
N#Cc1c([N-]C(NC(=O)c2cccc(F)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2	ZINC000002050112	554010463	/nfs/dbraw/zinc/01/04/63/554010463.db2.gz	QJCJEIZSMGYXEJ-UHFFFAOYSA-N	-1	0	465.394	5.300	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000002067168	554020491	/nfs/dbraw/zinc/02/04/91/554020491.db2.gz	ZTYLSXLXWOFNCZ-QHCPKHFHSA-N	-1	0	459.458	5.671	50	30		JKEARM
Cc1cc(C)cc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3o2)c1	ZINC000002071752	554022421	/nfs/dbraw/zinc/02/24/21/554022421.db2.gz	CDRURIKHPFZRBT-OPEKNORGSA-N	-1	0	455.739	6.984	50	30		JKEARM
COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1Br	ZINC000002167815	554075792	/nfs/dbraw/zinc/07/57/92/554075792.db2.gz	SZBJTKTYGNOXIC-IMPNCLLRSA-N	-1	0	481.755	5.043	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1ccc3ccccc3c1N[C@H]2c1cc(Cl)c([O-])c(Br)c1	ZINC000002177782	554077809	/nfs/dbraw/zinc/07/78/09/554077809.db2.gz	SLYDGPWZKYVGMD-QFIPXVFZSA-N	-1	0	482.805	7.271	50	30		JKEARM
Cc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4[O-])ccc3Cl)nc2c1	ZINC000002186549	554083206	/nfs/dbraw/zinc/08/32/06/554083206.db2.gz	HJYWCTYMOZLAMC-KIBLKLHPSA-N	-1	0	476.157	7.329	50	30		JKEARM
CCCCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c([O-])c2ccccc21	ZINC000002290628	554135072	/nfs/dbraw/zinc/13/50/72/554135072.db2.gz	YLBDSGIZDYTTQT-UHFFFAOYSA-N	-1	0	471.395	6.001	50	30		JKEARM
CCCCCCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c([O-])c2ccccc21	ZINC000002291440	554135701	/nfs/dbraw/zinc/13/57/01/554135701.db2.gz	FAOJEGUJALWLDW-UHFFFAOYSA-N	-1	0	461.389	6.627	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1cc(Br)c2c(c1)OCCO2	ZINC000002292139	554136224	/nfs/dbraw/zinc/13/62/24/554136224.db2.gz	SDDQLVARKKBKKT-FBCYGCLPSA-N	-1	0	491.961	5.202	50	30		JKEARM
N#Cc1c2c(sc1[N-]C(NC(=O)c1ccco1)(C(F)(F)F)C(F)(F)F)CCCCCC2	ZINC000002328277	554150095	/nfs/dbraw/zinc/15/00/95/554150095.db2.gz	NJIPAOKTFMNRNW-UHFFFAOYSA-N	-1	0	465.419	5.535	50	30		JKEARM
Cc1ccc(N2C(=O)[C@@]([N-]c3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C	ZINC000002360971	554165918	/nfs/dbraw/zinc/16/59/18/554165918.db2.gz	NBBLODLNJVQQKK-RUZDIDTESA-N	-1	0	499.558	6.316	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000002501860	554229271	/nfs/dbraw/zinc/22/92/71/554229271.db2.gz	CQXFEXYVQLLLEB-QFIPXVFZSA-N	-1	0	469.522	5.422	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1Cl	ZINC000002509417	554231535	/nfs/dbraw/zinc/23/15/35/554231535.db2.gz	FKVIGHYUJNJWOJ-FBCYGCLPSA-N	-1	0	488.592	5.000	50	30		JKEARM
CCn1c2ccccc2c2cc(C=Nn3c(=S)[n-]nc3-c3ccc(OC)c(OC)c3)ccc21	ZINC000002612889	554240701	/nfs/dbraw/zinc/24/07/01/554240701.db2.gz	AHJGRQLGQJNBPQ-CVKSISIWSA-N	-1	0	457.559	5.635	50	30		JKEARM
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(C#N)c3)c(Cl)cc2Cl)c1	ZINC000002648254	554265290	/nfs/dbraw/zinc/26/52/90/554265290.db2.gz	ACLHZAKUDQJKGT-UHFFFAOYSA-N	-1	0	460.342	5.227	50	30		JKEARM
COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccc(Cl)cc1Cl	ZINC000002791570	554347065	/nfs/dbraw/zinc/34/70/65/554347065.db2.gz	LXACWVYZDQHYMP-LIMNOBDPSA-N	-1	0	459.305	5.281	50	30		JKEARM
COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)ccc1O	ZINC000006239338	554520677	/nfs/dbraw/zinc/52/06/77/554520677.db2.gz	XUGWQKIGTBOVEZ-NRFANRHFSA-N	-1	0	492.940	5.447	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1cccc(F)c1	ZINC000006473931	554543885	/nfs/dbraw/zinc/54/38/85/554543885.db2.gz	YQDKGDBGLROBBO-ACSYHNTCSA-N	-1	0	484.527	5.591	50	30		JKEARM
CCOc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccc(OC)cc3)cs2)[n-]c1-c1ccccc1	ZINC000008397663	554572655	/nfs/dbraw/zinc/57/26/55/554572655.db2.gz	IXADVEKCLHSXAH-QCWLDUFUSA-N	-1	0	497.580	5.436	50	30		JKEARM
[O-]c1c(Br)cc(/C=N\c2ccc3oc(-c4ccccc4)nc3c2)c(O)c1Br	ZINC000008397988	554572871	/nfs/dbraw/zinc/57/28/71/554572871.db2.gz	XMJZFDQNXVCXMP-RMORIDSASA-N	-1	0	488.135	6.182	50	30		JKEARM
COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1COc1ccccc1C1CCCCC1	ZINC000008399117	554574214	/nfs/dbraw/zinc/57/42/14/554574214.db2.gz	ZWWOZNMNKLKFOZ-XDJHFCHBSA-N	-1	0	492.615	8.077	50	30		JKEARM
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C1=O	ZINC000008400784	554576199	/nfs/dbraw/zinc/57/61/99/554576199.db2.gz	VMDBQACZVCZSAE-KEBDBYFISA-N	-1	0	464.886	5.406	50	30		JKEARM
CCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000008442276	554591941	/nfs/dbraw/zinc/59/19/41/554591941.db2.gz	FDCIFFGNHGNHLZ-UHFFFAOYSA-N	-1	0	493.739	7.364	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3F)CC(=O)C2[C@@H]1c1ccccc1	ZINC000008737920	554639483	/nfs/dbraw/zinc/63/94/83/554639483.db2.gz	MDGRJMPMLUDARI-SLQAJWMNSA-N	-1	0	484.527	5.591	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008739852	554641522	/nfs/dbraw/zinc/64/15/22/554641522.db2.gz	XQXIEEDXROCDCM-SFHVURJKSA-N	-1	0	490.368	5.335	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccs2)nc1C	ZINC000008779270	554676176	/nfs/dbraw/zinc/67/61/76/554676176.db2.gz	BCQYEAOLEDGQDS-INIZCTEOSA-N	-1	0	488.974	5.126	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000008816904	554698981	/nfs/dbraw/zinc/69/89/81/554698981.db2.gz	YROPFSSJLCQYHS-LJQANCHMSA-N	-1	0	466.515	5.288	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccco1	ZINC000008816840	554699064	/nfs/dbraw/zinc/69/90/64/554699064.db2.gz	IPXUSQQGBGNBNZ-SFHVURJKSA-N	-1	0	499.317	5.574	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000008817379	554700063	/nfs/dbraw/zinc/70/00/63/554700063.db2.gz	QYLSSHPYXBGNBP-HXUWFJFHSA-N	-1	0	464.474	5.210	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1	ZINC000008817360	554700079	/nfs/dbraw/zinc/70/00/79/554700079.db2.gz	HSBXVNFBXOKTNJ-NRFANRHFSA-N	-1	0	460.511	5.379	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008817516	554700430	/nfs/dbraw/zinc/70/04/30/554700430.db2.gz	BCBJAUNQTNSUMP-IBGZPJMESA-N	-1	0	489.380	5.858	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccccc3F)sc2c1	ZINC000008817970	554701187	/nfs/dbraw/zinc/70/11/87/554701187.db2.gz	XUWUBFYWAYPENU-IBGZPJMESA-N	-1	0	450.516	5.588	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008818137	554701703	/nfs/dbraw/zinc/70/17/03/554701703.db2.gz	FXEMQJPDVWFOOJ-OAQYLSRUSA-N	-1	0	494.956	6.033	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C)o3)sc2c1	ZINC000008827741	554717920	/nfs/dbraw/zinc/71/79/20/554717920.db2.gz	RTYGGHZTPQXIIP-OAQYLSRUSA-N	-1	0	462.502	5.682	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000008827744	554717943	/nfs/dbraw/zinc/71/79/43/554717943.db2.gz	MAYJQQZNAHDQAC-FQEVSTJZSA-N	-1	0	464.543	5.842	50	30		JKEARM
Cc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000008836043	554735645	/nfs/dbraw/zinc/73/56/45/554735645.db2.gz	VWYYSUICMCMCEK-LJQANCHMSA-N	-1	0	450.516	5.588	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000008836243	554736267	/nfs/dbraw/zinc/73/62/67/554736267.db2.gz	RFYBYLBNQVFSQZ-QFIPXVFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)sc1C	ZINC000008837549	554738626	/nfs/dbraw/zinc/73/86/26/554738626.db2.gz	SJKXIAZBOHGQKR-SFHVURJKSA-N	-1	0	459.354	5.850	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000008837721	554738888	/nfs/dbraw/zinc/73/88/88/554738888.db2.gz	FIVVAOHMFZEOIU-OAQYLSRUSA-N	-1	0	478.476	5.366	50	30		JKEARM
Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccnc3)cc2)c1	ZINC000008845599	554743441	/nfs/dbraw/zinc/74/34/41/554743441.db2.gz	LKWQWMQLVMFVAY-QHCPKHFHSA-N	-1	0	483.549	5.208	50	30		JKEARM
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000008846435	554744854	/nfs/dbraw/zinc/74/48/54/554744854.db2.gz	VUBGBKFJNQLYMN-RUZDIDTESA-N	-1	0	485.536	5.230	50	30		JKEARM
Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccnc2)cc1Br	ZINC000008846431	554744977	/nfs/dbraw/zinc/74/49/77/554744977.db2.gz	AZJVCTMBIYLVPF-HXUWFJFHSA-N	-1	0	483.749	5.589	50	30		JKEARM
COc1cccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1OCC(=O)[O-]	ZINC000008853490	554749518	/nfs/dbraw/zinc/74/95/18/554749518.db2.gz	XPOXJZORNISIBY-AREMUKBSSA-N	-1	0	457.526	5.621	50	30		JKEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000008854753	554750332	/nfs/dbraw/zinc/75/03/32/554750332.db2.gz	INCONPNGWHZIRK-XMMPIXPASA-N	-1	0	465.546	5.042	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1cccs1	ZINC000008856126	554752029	/nfs/dbraw/zinc/75/20/29/554752029.db2.gz	JLYAGVJOKHVVCE-BZQUYTCOSA-N	-1	0	462.527	5.107	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000008892357	554780568	/nfs/dbraw/zinc/78/05/68/554780568.db2.gz	LZPVIBGDYCQTBH-FQEVSTJZSA-N	-1	0	486.724	6.025	50	30		JKEARM
CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000008893775	554782555	/nfs/dbraw/zinc/78/25/55/554782555.db2.gz	TWEYJRGDTKSFIG-OAQYLSRUSA-N	-1	0	452.894	5.208	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008894351	554783356	/nfs/dbraw/zinc/78/33/56/554783356.db2.gz	QEBHRPUMGBCMJQ-JOCHJYFZSA-N	-1	0	492.959	6.434	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000008894591	554783879	/nfs/dbraw/zinc/78/38/79/554783879.db2.gz	QGTXBAGDCMOHLM-HXUWFJFHSA-N	-1	0	491.550	5.611	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2Cl)cc1	ZINC000008903230	554797230	/nfs/dbraw/zinc/79/72/30/554797230.db2.gz	ASTYMLGTMPRRRR-HXUWFJFHSA-N	-1	0	467.930	5.361	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000008903765	554798077	/nfs/dbraw/zinc/79/80/77/554798077.db2.gz	ZLRZKDZEJTWFPF-IBGZPJMESA-N	-1	0	480.542	5.128	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000008905389	554799672	/nfs/dbraw/zinc/79/96/72/554799672.db2.gz	CBGVLPVUVMDZOZ-FQEVSTJZSA-N	-1	0	464.474	5.210	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccco3)sc2c1	ZINC000008913967	554807051	/nfs/dbraw/zinc/80/70/51/554807051.db2.gz	GUWPCCKJVCEIQG-HXUWFJFHSA-N	-1	0	464.930	5.888	50	30		JKEARM
Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	ZINC000008914079	554807095	/nfs/dbraw/zinc/80/70/95/554807095.db2.gz	WFEVMZZEBGCRNJ-FYJGNVAPSA-N	-1	0	498.608	5.394	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	ZINC000008914167	554807404	/nfs/dbraw/zinc/80/74/04/554807404.db2.gz	RXXRDYYLOCSTBN-FQEVSTJZSA-N	-1	0	473.312	5.390	50	30		JKEARM
O=c1c(N=Nc2ccc(Cl)cc2Cl)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000008935242	554830086	/nfs/dbraw/zinc/83/00/86/554830086.db2.gz	NXYIOYNPUGOSQC-QQTULTPQSA-N	-1	0	454.273	5.121	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	ZINC000008952537	554836302	/nfs/dbraw/zinc/83/63/02/554836302.db2.gz	SLJTWDNVZKIDAU-UXEXATSUSA-N	-1	0	454.695	7.298	50	30	biogenic	JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000008973885	554845191	/nfs/dbraw/zinc/84/51/91/554845191.db2.gz	PZJXGCJAGATMQI-JOCHJYFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
COc1cc(Br)cc(/C=N/c2ccc([O-])c(-c3nc4cc(C)c(C)cc4o3)c2)c1O	ZINC000008984348	554848166	/nfs/dbraw/zinc/84/81/66/554848166.db2.gz	NBFRMKPIGMFNDX-OPEKNORGSA-N	-1	0	467.319	6.045	50	30		JKEARM
C(=NN=c1nc(NN=Cc2cccnc2)nc(N(c2ccccc2)c2ccccc2)[n-]1)c1cccnc1	ZINC000008986487	554849201	/nfs/dbraw/zinc/84/92/01/554849201.db2.gz	SBLDQGMLHLWUAJ-LVXWCJCWSA-N	-1	0	486.543	5.023	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(OC)cc3)sc2c1	ZINC000008996256	554856553	/nfs/dbraw/zinc/85/65/53/554856553.db2.gz	RJWIBIQGQMZJEL-OAQYLSRUSA-N	-1	0	460.511	5.243	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(OC)c3OC)sc2c1	ZINC000008996872	554858291	/nfs/dbraw/zinc/85/82/91/554858291.db2.gz	LJOALBWPUWLQIN-NRFANRHFSA-N	-1	0	490.537	5.252	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1	ZINC000009007940	554861544	/nfs/dbraw/zinc/86/15/44/554861544.db2.gz	INYCUNUXTXTFGU-IBGZPJMESA-N	-1	0	499.386	5.476	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(F)cc1	ZINC000009008055	554862178	/nfs/dbraw/zinc/86/21/78/554862178.db2.gz	XXTRXJXHYOWVIG-FQEVSTJZSA-N	-1	0	482.895	6.011	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C)o3)sc2c1	ZINC000009464201	555235889	/nfs/dbraw/zinc/23/58/89/555235889.db2.gz	UKTDVTISQBTRSB-NRFANRHFSA-N	-1	0	478.957	6.196	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(OC(C)C)cc2)no1	ZINC000009507124	555291090	/nfs/dbraw/zinc/29/10/90/555291090.db2.gz	CMEQQSUMIQJFNF-HSZRJFAPSA-N	-1	0	458.470	5.299	50	30		JKEARM
CCCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])c1	ZINC000009602047	555427792	/nfs/dbraw/zinc/42/77/92/555427792.db2.gz	JINSJPLTTRPAGF-MUUNZHRXSA-N	-1	0	490.600	5.873	50	30		JKEARM
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O	ZINC000013536287	555488642	/nfs/dbraw/zinc/48/86/42/555488642.db2.gz	MPDGHEJMBKOTSU-ZEYMVYSOSA-N	-1	0	470.694	6.413	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000013548740	555490539	/nfs/dbraw/zinc/49/05/39/555490539.db2.gz	OLONXPOHKUYEKD-QFIPXVFZSA-N	-1	0	493.357	5.414	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000013553022	555493249	/nfs/dbraw/zinc/49/32/49/555493249.db2.gz	WXTQMLBTFKMODH-NRFANRHFSA-N	-1	0	452.894	5.208	50	30		JKEARM
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-]	ZINC000019848465	555509739	/nfs/dbraw/zinc/50/97/39/555509739.db2.gz	ALVDXQKOAUSYES-HWRSSNJWSA-N	-1	0	491.931	5.942	50	30		JKEARM
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-]	ZINC000019848467	555509813	/nfs/dbraw/zinc/50/98/13/555509813.db2.gz	ALVDXQKOAUSYES-PWECECGKSA-N	-1	0	491.931	5.942	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(C)cc4)c3=O)n2)cc1	ZINC000013573878	555512423	/nfs/dbraw/zinc/51/24/23/555512423.db2.gz	ORQBPBPEOVWFND-OLFWJLLRSA-N	-1	0	467.554	5.346	50	30		JKEARM
C#CCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)[O-])C2=C1C(=O)CC(C)(C)C2	ZINC000019890677	555530104	/nfs/dbraw/zinc/53/01/04/555530104.db2.gz	ABXSWNYVQUMXKK-UHFFFAOYSA-N	-1	0	496.003	5.122	50	30		JKEARM
CC(C)c1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1	ZINC000020052391	555620063	/nfs/dbraw/zinc/62/00/63/555620063.db2.gz	ZLZXDIHMUKLPJG-WVKUQPHVSA-N	-1	0	467.521	5.691	50	30	biogenic	JKEARM
CC1(C)CC2=C(C(=O)C1)[C@@]([N-]c1nc3ccccc3s1)(C(F)(F)F)C(=O)N2c1ccccc1	ZINC000020069743	555626588	/nfs/dbraw/zinc/62/65/88/555626588.db2.gz	UJTCTFJPIIVVQQ-QHCPKHFHSA-N	-1	0	471.504	5.699	50	30		JKEARM
Cc1ccc(N2C(=O)[C@@]([N-]c3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	ZINC000020069747	555626863	/nfs/dbraw/zinc/62/68/63/555626863.db2.gz	RUNWAJSXTUIHKP-XMMPIXPASA-N	-1	0	485.531	6.008	50	30		JKEARM
CCc1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5)cc([N+](=O)[O-])c4[O-])cc3)nc2c1	ZINC000013894201	555641811	/nfs/dbraw/zinc/64/18/11/555641811.db2.gz	PGTQKCAVDHUAAN-UXHLAJHPSA-N	-1	0	477.520	7.012	50	30		JKEARM
O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/c3ccc([O-])c(-c4nc5ccccc5s4)c3)o2)c1	ZINC000013940404	555650905	/nfs/dbraw/zinc/65/09/05/555650905.db2.gz	NWSMQKKPPCQGAW-LGJNPRDNSA-N	-1	0	475.913	7.241	50	30		JKEARM
CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)S2)cc1	ZINC000014008614	555668950	/nfs/dbraw/zinc/66/89/50/555668950.db2.gz	YONQFOPEWHLJAW-IWIPYMOSSA-N	-1	0	488.565	5.426	50	30		JKEARM
CCOc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000020175579	555681607	/nfs/dbraw/zinc/68/16/07/555681607.db2.gz	PINDMLNUGUJJRF-HSZRJFAPSA-N	-1	0	451.523	5.538	50	30		JKEARM
CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1	ZINC000020233172	555723903	/nfs/dbraw/zinc/72/39/03/555723903.db2.gz	DPKLLZYBOMIFGO-UHFFFAOYSA-N	-1	0	465.590	5.246	50	30		JKEARM
O=C1C(=N[N-]c2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2N1Cc1ccc(F)cc1	ZINC000015082448	555873662	/nfs/dbraw/zinc/87/36/62/555873662.db2.gz	RXEDNWAFCDFPAX-SLMZUGIISA-N	-1	0	462.937	5.966	50	30		JKEARM
Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)cc1Cl	ZINC000015859825	556031411	/nfs/dbraw/zinc/03/14/11/556031411.db2.gz	QZXLABFQFVQTSW-LBPRGKRZSA-N	-1	0	459.358	5.455	50	30		JKEARM
Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1	ZINC000015859823	556031420	/nfs/dbraw/zinc/03/14/20/556031420.db2.gz	ATLDHJZBWWNWOD-LBPRGKRZSA-N	-1	0	459.358	5.455	50	30		JKEARM
Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1	ZINC000015859822	556031453	/nfs/dbraw/zinc/03/14/53/556031453.db2.gz	ATLDHJZBWWNWOD-GFCCVEGCSA-N	-1	0	459.358	5.455	50	30		JKEARM
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3OC)c2)c1	ZINC000012555151	556040458	/nfs/dbraw/zinc/04/04/58/556040458.db2.gz	AAYVOXQBHNQDIC-UHFFFAOYSA-N	-1	0	479.602	5.586	50	30		JKEARM
O=C([O-])[C@H]1CC(=O)N(CC(c2ccccc2)c2ccccc2)/C(=N/c2ccc(Cl)cc2)S1	ZINC000012628548	556092937	/nfs/dbraw/zinc/09/29/37/556092937.db2.gz	LCRNNGDQBFDEGK-MCMRFMRISA-N	-1	0	464.974	5.578	50	30		JKEARM
CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000012868081	556120665	/nfs/dbraw/zinc/12/06/65/556120665.db2.gz	QGWDYPREORDRIT-PDTYFRPESA-N	-1	0	468.678	6.621	50	30	biogenic	JKEARM
[O-]/N=C(/c1cc2cc(Br)cc(Br)c2o1)c1ccc(Br)cc1	ZINC000012957218	556161995	/nfs/dbraw/zinc/16/19/95/556161995.db2.gz	BSAWUWFAPRCRJG-XMHGGMMESA-N	-1	0	473.946	5.947	50	30		JKEARM
COc1cc(-c2n[n-]c(=S)n2N=Cc2cccc(OCc3ccccc3)c2)cc(OC)c1OC	ZINC000017014623	556204201	/nfs/dbraw/zinc/20/42/01/556204201.db2.gz	JTAMLKGMLSCBSE-CVKSISIWSA-N	-1	0	476.558	5.095	50	30		JKEARM
CC(=O)[N-]S(=O)(=O)c1ccc(N=c2ssc3c2-c2cc(C)c(C)cc2NC3(C)C)cc1	ZINC000017969580	556273441	/nfs/dbraw/zinc/27/34/41/556273441.db2.gz	MCUTVQUXLJEKAW-LNVKXUELSA-N	-1	0	473.645	5.652	50	30		JKEARM
COc1ccc(NC(=O)c2cc3ccc([O-])cc3o/c2=N\c2sc3c(c2C#N)CCCC3)cc1	ZINC000027520352	556283345	/nfs/dbraw/zinc/28/33/45/556283345.db2.gz	PMNGIRKBOAUPDT-GNVQSUKOSA-N	-1	0	471.538	5.444	50	30		JKEARM
CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000018080850	556284859	/nfs/dbraw/zinc/28/48/59/556284859.db2.gz	YWRGQXIDZMNJKU-XHFTXJRRSA-N	-1	0	493.497	5.186	50	30		JKEARM
C=CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000018083965	556285188	/nfs/dbraw/zinc/28/51/88/556285188.db2.gz	DGCWECCULFOHPD-XUXMYZBRSA-N	-1	0	470.550	5.754	50	30		JKEARM
COc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1CSCC(=O)[O-]	ZINC000013097290	556293550	/nfs/dbraw/zinc/29/35/50/556293550.db2.gz	ZVVCKJIHZXDMLX-MDZDMXLPSA-N	-1	0	456.951	5.057	50	30		JKEARM
COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000018196102	556302767	/nfs/dbraw/zinc/30/27/67/556302767.db2.gz	WOYRHDHDPYWAPU-QFIPXVFZSA-N	-1	0	474.517	5.004	50	30		JKEARM
COc1cc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000018196109	556302800	/nfs/dbraw/zinc/30/28/00/556302800.db2.gz	JBTYQUINQAUSJN-QHCPKHFHSA-N	-1	0	488.544	5.312	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	ZINC000028360082	556332283	/nfs/dbraw/zinc/33/22/83/556332283.db2.gz	ACWNTJJUZAIOLW-QOBHAYCISA-N	-1	0	498.748	7.660	50	30	biogenic	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	ZINC000028538991	556335214	/nfs/dbraw/zinc/33/52/14/556335214.db2.gz	QGJZLNKBHJESQX-XNWPAUOFSA-N	-1	0	456.711	7.090	50	30	biogenic	JKEARM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1	ZINC000006166352	562936952	/nfs/dbraw/zinc/93/69/52/562936952.db2.gz	CEAULKPWMOLQAC-MDZDMXLPSA-N	-1	0	477.373	5.010	50	30		JKEARM
CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1	ZINC000008384325	562939038	/nfs/dbraw/zinc/93/90/38/562939038.db2.gz	UKBQILWQTWFOAB-HXUWFJFHSA-N	-1	0	480.542	5.127	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(OCc3ccccc3)c2)o1	ZINC000008384322	569589306	/nfs/dbraw/zinc/58/93/06/569589306.db2.gz	YOVAPQGBWMROTD-QFIPXVFZSA-N	-1	0	472.522	5.406	50	30		JKEARM
CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccs2)nc1C	ZINC000008441127	569590270	/nfs/dbraw/zinc/59/02/70/569590270.db2.gz	LUDBZNAFBTZHPV-GOSISDBHSA-N	-1	0	464.524	5.245	50	30		JKEARM
COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O	ZINC000008464180	569591785	/nfs/dbraw/zinc/59/17/85/569591785.db2.gz	OFXIUARDXBRISC-NRFANRHFSA-N	-1	0	469.415	5.203	50	30		JKEARM
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@@H]3c2ccccc2F)cc1	ZINC000008695637	569593656	/nfs/dbraw/zinc/59/36/56/569593656.db2.gz	CAELDANLKUNNJS-PRAQEBQASA-N	-1	0	498.554	5.900	50	30		JKEARM
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@H]3c2ccccc2F)cc1	ZINC000008695635	569593683	/nfs/dbraw/zinc/59/36/83/569593683.db2.gz	CAELDANLKUNNJS-KEEVHDRGSA-N	-1	0	498.554	5.900	50	30		JKEARM
C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1OC	ZINC000064795664	569630032	/nfs/dbraw/zinc/63/00/32/569630032.db2.gz	XWTVUKMKJXHFER-MRXNPFEDSA-N	-1	0	469.946	5.814	50	30		JKEARM
C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1OC	ZINC000064795672	569630042	/nfs/dbraw/zinc/63/00/42/569630042.db2.gz	TXKLEUCNDSQNOQ-MRXNPFEDSA-N	-1	0	467.930	5.261	50	30		JKEARM
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1OCC	ZINC000064795691	569630071	/nfs/dbraw/zinc/63/00/71/569630071.db2.gz	KMGFCKSUJGBGNE-KRWDZBQOSA-N	-1	0	481.957	5.652	50	30		JKEARM
C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(OC)cc1	ZINC000064796745	569630294	/nfs/dbraw/zinc/63/02/94/569630294.db2.gz	PTUXVYWNZKKKBK-KRWDZBQOSA-N	-1	0	465.527	5.169	50	30		JKEARM
C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1cccc(F)c1	ZINC000064797324	569630401	/nfs/dbraw/zinc/63/04/01/569630401.db2.gz	YTTKJJZDKFYMRJ-INIZCTEOSA-N	-1	0	453.491	5.300	50	30		JKEARM
O=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2Cl)CC1	ZINC000067207142	569678211	/nfs/dbraw/zinc/67/82/11/569678211.db2.gz	RCACAZFMCXJVRY-LGJNPRDNSA-N	-1	0	478.763	5.658	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C(=O)[O-])[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000071773525	569698113	/nfs/dbraw/zinc/69/81/13/569698113.db2.gz	CLOUCVRNYSHRCF-CHVGUTEKSA-N	-1	0	456.711	7.090	50	30		JKEARM
COc1ccc2[nH]cc(C(=O)/C=C3/SC(=S)N(c4cc(Cl)c([O-])c(Cl)c4)C3=O)c2c1	ZINC000077024434	569704728	/nfs/dbraw/zinc/70/47/28/569704728.db2.gz	PIWCYZPNIUNIGO-REZTVBANSA-N	-1	0	479.366	5.320	50	30		JKEARM
COc1c(Cl)cc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O	ZINC000083322449	569708699	/nfs/dbraw/zinc/70/86/99/569708699.db2.gz	BCEOBBHLQMEYBU-LJLXHGTCSA-N	-1	0	481.755	5.043	50	30		JKEARM
O=c1c(N=Nc2ccc(Cl)cc2Cl)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000095215278	569722194	/nfs/dbraw/zinc/72/21/94/569722194.db2.gz	WHHMLSYTMIDHSL-QQTULTPQSA-N	-1	0	454.273	5.121	50	30		JKEARM
CCOC(=O)c1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2-c2ccccc2)cc1	ZINC000095483831	569725283	/nfs/dbraw/zinc/72/52/83/569725283.db2.gz	BYBFDTSJIHTMQI-OGLMXYFKSA-N	-1	0	482.565	6.172	50	30		JKEARM
CCCCCCCCCCCCCCCCCCOc1ccccc1C([O-])=CC(=O)OCC	ZINC000095660886	569728457	/nfs/dbraw/zinc/72/84/57/569728457.db2.gz	YFWFKDIMHMXJBY-UHFFFAOYSA-N	-1	0	460.699	8.463	50	30		JKEARM
O=C(c1ccccc1)c1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1	ZINC000096610937	569742747	/nfs/dbraw/zinc/74/27/47/569742747.db2.gz	VJKWDVRAXXSGTA-BXVZCJGGSA-N	-1	0	489.491	5.045	50	30		JKEARM
CCN1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000096769640	569742939	/nfs/dbraw/zinc/74/29/39/569742939.db2.gz	XUTPZCFVEFLLKE-LSRULMOLSA-N	-1	0	493.497	5.186	50	30		JKEARM
CC(C)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	ZINC000097944996	569746678	/nfs/dbraw/zinc/74/66/78/569746678.db2.gz	UJKOKEFGQDBLAW-UHFFFAOYSA-N	-1	0	471.616	5.154	50	30		JKEARM
COc1cc(/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1NC(=O)c1cc2ccccc2o1	ZINC000098086859	569750543	/nfs/dbraw/zinc/75/05/43/569750543.db2.gz	BJGKJXQGWFAKIW-RPPGKUMJSA-N	-1	0	455.297	6.457	50	30		JKEARM
COc1cc(/N=C/c2cc(Br)cc(Cl)c2[O-])ccc1NC(=O)c1cc2ccccc2o1	ZINC000098087274	569750555	/nfs/dbraw/zinc/75/05/55/569750555.db2.gz	MCBYSCXOAXSJNR-RPPGKUMJSA-N	-1	0	499.748	6.566	50	30		JKEARM
Cc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1	ZINC000100005906	569751083	/nfs/dbraw/zinc/75/10/83/569751083.db2.gz	YHJYJPCBAGNQRW-WEMUOSSPSA-N	-1	0	482.525	5.246	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)c(Cl)c1	ZINC000100006080	569751227	/nfs/dbraw/zinc/75/12/27/569751227.db2.gz	FNBCYZQKUGAVDH-KOEQRZSOSA-N	-1	0	464.765	5.961	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc(C(F)(F)F)c4)c3=O)n2)cc1	ZINC000100006041	569751233	/nfs/dbraw/zinc/75/12/33/569751233.db2.gz	YWNOBDGEOQZDSM-OVVQPSECSA-N	-1	0	459.453	5.028	50	30		JKEARM
CCCCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1	ZINC000100023975	569751355	/nfs/dbraw/zinc/75/13/55/569751355.db2.gz	LOILYKFSPMKKNT-UHFFFAOYSA-N	-1	0	451.519	5.483	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1	ZINC000100149811	569754001	/nfs/dbraw/zinc/75/40/01/569754001.db2.gz	NHSHEJRDMOJXSB-OLFWJLLRSA-N	-1	0	467.554	6.101	50	30		JKEARM
CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c(C#N)c1C	ZINC000100207797	569755314	/nfs/dbraw/zinc/75/53/14/569755314.db2.gz	OBUVAUZGBYJATF-JYRVWZFOSA-N	-1	0	497.791	5.784	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1	ZINC000100211835	569755435	/nfs/dbraw/zinc/75/54/35/569755435.db2.gz	XCCHPQGUKAWWKC-HOGKFDNTSA-N	-1	0	479.891	5.282	50	30		JKEARM
CCCN1C(=O)/C(=C/c2cc(Cl)cc(Br)c2[O-])S/C1=N/c1ccc(OCC)cc1	ZINC000100259695	569756439	/nfs/dbraw/zinc/75/64/39/569756439.db2.gz	RVHQYCPUBGWPPH-USFSGSQCSA-N	-1	0	495.826	6.221	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100260851	569756519	/nfs/dbraw/zinc/75/65/19/569756519.db2.gz	QAYDLYAQPKIORV-NWNLVDRJSA-N	-1	0	496.947	5.990	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100320357	569757401	/nfs/dbraw/zinc/75/74/01/569757401.db2.gz	RAIZYXKXJHLQPE-RJRBAZHUSA-N	-1	0	462.502	5.337	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	ZINC000100457023	569761549	/nfs/dbraw/zinc/76/15/49/569761549.db2.gz	MKQWKLVQHWTUOW-LGJNPRDNSA-N	-1	0	489.251	7.136	50	30		JKEARM
Cc1ccc2nc(-c3ccc(C)c(/N=C/c4cc(Cl)cc(Br)c4[O-])c3)oc2c1	ZINC000100503041	569762917	/nfs/dbraw/zinc/76/29/17/569762917.db2.gz	XBWPFEDNJXCPFI-OPEKNORGSA-N	-1	0	455.739	6.984	50	30		JKEARM
Cc1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Br)c4[O-])c3)nc2c1	ZINC000100502883	569762927	/nfs/dbraw/zinc/76/29/27/569762927.db2.gz	WEYVYXVRINQPPW-BHGWPJFGSA-N	-1	0	486.163	6.784	50	30		JKEARM
C=CCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c([O-])c2ccccc21	ZINC000100504375	569763048	/nfs/dbraw/zinc/76/30/48/569763048.db2.gz	HPOPKALJEZQSGQ-UHFFFAOYSA-N	-1	0	482.359	5.031	50	30		JKEARM
CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)c([O-])c2)c1O	ZINC000100524022	569763516	/nfs/dbraw/zinc/76/35/16/569763516.db2.gz	SZNPFVOYGORCIA-OPEKNORGSA-N	-1	0	487.737	6.471	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1nc(-c2ccccc2)cs1	ZINC000100538416	569764052	/nfs/dbraw/zinc/76/40/52/569764052.db2.gz	IIYGVTXCQJKXFW-LGUFXXKBSA-N	-1	0	478.990	5.778	50	30		JKEARM
CCCCCCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c([O-])c2ccccc21	ZINC000100658300	569766262	/nfs/dbraw/zinc/76/62/62/569766262.db2.gz	CJDJXXFUEMBGAM-UHFFFAOYSA-N	-1	0	499.449	6.781	50	30		JKEARM
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl	ZINC000100694415	569767112	/nfs/dbraw/zinc/76/71/12/569767112.db2.gz	ZCSHABARAZGTJM-KRWDZBQOSA-N	-1	0	482.861	5.234	50	30		JKEARM
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl	ZINC000100694411	569767133	/nfs/dbraw/zinc/76/71/33/569767133.db2.gz	ZCSHABARAZGTJM-QGZVFWFLSA-N	-1	0	482.861	5.234	50	30		JKEARM
CCc1cccc([C@@H](C)CC)c1NC(=O)C(C(C)=O)=C1C(=O)c2ccccc2C([O-])=C1Cl	ZINC000100721912	569767803	/nfs/dbraw/zinc/76/78/03/569767803.db2.gz	NGYBPWUWCBBVPM-VBKZILBWSA-N	-1	0	451.950	5.478	50	30		JKEARM
CCCCCCCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21	ZINC000100821793	569771494	/nfs/dbraw/zinc/77/14/94/569771494.db2.gz	LSMWGHQKAFWPBQ-UHFFFAOYSA-N	-1	0	474.535	5.577	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1	ZINC000100837424	569771957	/nfs/dbraw/zinc/77/19/57/569771957.db2.gz	MVTVCNPIGGBAHB-MUGAAPJKSA-N	-1	0	483.655	6.453	50	30		JKEARM
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000100858220	569772626	/nfs/dbraw/zinc/77/26/26/569772626.db2.gz	UARHOJJJGJUEQS-UHFFFAOYSA-N	-1	0	455.617	6.548	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000100927653	569776141	/nfs/dbraw/zinc/77/61/41/569776141.db2.gz	BVUBENUSKBFAEN-XLNRJJMWSA-N	-1	0	469.628	6.530	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100938767	569776777	/nfs/dbraw/zinc/77/67/77/569776777.db2.gz	SZBQWRYOQMECLT-KPKWOQODSA-N	-1	0	489.509	5.106	50	30		JKEARM
CCCCCCCCC[C@@H](CCCCCCC)COC(=O)c1ccccc1S(=O)(=O)[O-]	ZINC000101016685	569779410	/nfs/dbraw/zinc/77/94/10/569779410.db2.gz	IKSPIWZOIGCWBZ-JOCHJYFZSA-N	-1	0	454.673	7.208	50	30		JKEARM
Cc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000101055224	569780606	/nfs/dbraw/zinc/78/06/06/569780606.db2.gz	LBLMJIVKSHSZGL-BHGWPJFGSA-N	-1	0	486.163	6.784	50	30		JKEARM
O=C1C(=O)N(c2ccccn2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000101100192	569782700	/nfs/dbraw/zinc/78/27/00/569782700.db2.gz	VKRRTFXDWNIFNB-LFVOPCPISA-N	-1	0	469.722	5.124	50	30		JKEARM
O=C1C(=O)N(c2ccccn2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000101100193	569782719	/nfs/dbraw/zinc/78/27/19/569782719.db2.gz	VKRRTFXDWNIFNB-WOOAAIBNSA-N	-1	0	469.722	5.124	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccc(Br)c2)no1	ZINC000101101621	569782872	/nfs/dbraw/zinc/78/28/72/569782872.db2.gz	FUUMJPKEAOJIGY-NHFXJNLRSA-N	-1	0	479.286	5.118	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1	ZINC000101124551	569783662	/nfs/dbraw/zinc/78/36/62/569783662.db2.gz	MVTVCNPIGGBAHB-OILDRBDJSA-N	-1	0	483.655	6.453	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000101287081	569789357	/nfs/dbraw/zinc/78/93/57/569789357.db2.gz	ZBQLZEOHKRJZBH-JBCNATCCSA-N	-1	0	485.323	5.481	50	30		JKEARM
O=C([O-])c1ccc(CN2C(=O)/C(=C/c3c(F)cccc3Cl)S/C2=N\c2ccccc2)cc1	ZINC000101643786	569802326	/nfs/dbraw/zinc/80/23/26/569802326.db2.gz	DGNBMGQDROLKAP-BXHPTCRHSA-N	-1	0	466.921	5.982	50	30		JKEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	ZINC000101873017	569806755	/nfs/dbraw/zinc/80/67/55/569806755.db2.gz	UQYPXOLNWMVDDB-AREMUKBSSA-N	-1	0	495.501	5.376	50	30		JKEARM
COc1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c1	ZINC000101932086	569807986	/nfs/dbraw/zinc/80/79/86/569807986.db2.gz	TVFYCBOVPFIEHU-NFFVHWSESA-N	-1	0	453.527	5.038	50	30		JKEARM
CCCCCCCCCCCCCCCCCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000102053900	569809246	/nfs/dbraw/zinc/80/92/46/569809246.db2.gz	AUEUYXJYJXJASU-UHFFFAOYSA-N	-1	0	469.066	7.945	50	30		JKEARM
O=C([N-]S(=O)(=O)c1cnccc1Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1	ZINC000039931917	569812403	/nfs/dbraw/zinc/81/24/03/569812403.db2.gz	BIXSYSOSBXZLPC-UHFFFAOYSA-N	-1	0	456.738	5.479	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102856695	569824563	/nfs/dbraw/zinc/82/45/63/569824563.db2.gz	COQMXGVIRIPUEO-MRJHHRETSA-N	-1	0	494.931	5.724	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000102859575	569824840	/nfs/dbraw/zinc/82/48/40/569824840.db2.gz	DKPTWGHGJIJCJA-YDJIHCHBSA-N	-1	0	464.905	5.715	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102866399	569825732	/nfs/dbraw/zinc/82/57/32/569825732.db2.gz	SQYBUNUHMAZTQM-LFVOPCPISA-N	-1	0	450.903	5.477	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102875902	569826477	/nfs/dbraw/zinc/82/64/77/569826477.db2.gz	BQZACEOXTHRFNI-NHFXJNLRSA-N	-1	0	467.930	5.205	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1Cl	ZINC000102928384	569827066	/nfs/dbraw/zinc/82/70/66/569827066.db2.gz	KRIWSMLYXDVXLZ-NHFXJNLRSA-N	-1	0	499.748	5.132	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102929057	569827714	/nfs/dbraw/zinc/82/77/14/569827714.db2.gz	HBYFLEHSMJXVTC-WOOAAIBNSA-N	-1	0	450.516	5.432	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000102929930	569827812	/nfs/dbraw/zinc/82/78/12/569827812.db2.gz	PDMFHGSMRZCRSY-WOOAAIBNSA-N	-1	0	477.523	5.201	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	ZINC000102929984	569828116	/nfs/dbraw/zinc/82/81/16/569828116.db2.gz	XGXZLZCGDGDMAQ-LFVOPCPISA-N	-1	0	494.569	5.145	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000102933373	569829002	/nfs/dbraw/zinc/82/90/02/569829002.db2.gz	NAJWDYRWYFECCW-JBCNATCCSA-N	-1	0	478.932	6.024	50	30		JKEARM
Cc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1	ZINC000103456456	569835175	/nfs/dbraw/zinc/83/51/75/569835175.db2.gz	UUIFVGUKGCGMFS-QLYXXIJNSA-N	-1	0	481.371	5.128	50	30		JKEARM
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000118932122	569863973	/nfs/dbraw/zinc/86/39/73/569863973.db2.gz	COCUESNLFPKATM-RHRPFTSUSA-N	-1	0	454.611	5.883	50	30		JKEARM
O=C(C=C([O-])c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1	ZINC000135988358	569864453	/nfs/dbraw/zinc/86/44/53/569864453.db2.gz	MQWKDISYPJVELY-FOWTUZBSSA-N	-1	0	490.350	6.243	50	30		JKEARM
CC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C(=O)C=C(O)C=Cc3ccccc3)c([O-])cc12	ZINC000207642433	569874756	/nfs/dbraw/zinc/87/47/56/569874756.db2.gz	DTGFTOQTSMTSQZ-KAMYIIQDSA-N	-1	0	451.522	6.011	50	30		JKEARM
COC(=O)C[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000218226720	569883052	/nfs/dbraw/zinc/88/30/52/569883052.db2.gz	KTAGXEHDXOANDO-GOSISDBHSA-N	-1	0	464.558	5.525	50	30		JKEARM
CCOc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc(Cl)c1OCc1cccc(F)c1	ZINC000220963067	569883632	/nfs/dbraw/zinc/88/36/32/569883632.db2.gz	PSJDNUGLLUJXTH-MZJWZYIUSA-N	-1	0	482.968	6.260	50	30		JKEARM
CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)C1=O	ZINC000220957907	569883671	/nfs/dbraw/zinc/88/36/71/569883671.db2.gz	TVVQUJIZBBGIRD-STZFKDTASA-N	-1	0	491.521	5.197	50	30		JKEARM
Cc1ccc(Cl)cc1N=Nc1c(=O)n(-c2nc(C(C)(C)C)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1	ZINC000252460286	570081159	/nfs/dbraw/zinc/08/11/59/570081159.db2.gz	DCLGYAJPLUKSNH-UHFFFAOYSA-N	-1	0	496.980	5.530	50	30		JKEARM
CC(=Nc1ccc(F)c(Cl)c1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000252460511	570081240	/nfs/dbraw/zinc/08/12/40/570081240.db2.gz	FZTMBKLMYLASBT-UHFFFAOYSA-N	-1	0	454.836	5.727	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000252462722	570081268	/nfs/dbraw/zinc/08/12/68/570081268.db2.gz	VQAISQJVSMYRBA-UHFFFAOYSA-N	-1	0	475.317	5.216	50	30		JKEARM
O=c1c(N=Nc2cc(Cl)ccc2Cl)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000252462256	570081302	/nfs/dbraw/zinc/08/13/02/570081302.db2.gz	RBACYQCBRDGQEJ-UHFFFAOYSA-N	-1	0	492.391	6.336	50	30		JKEARM
Oc1ccc(C=NN=C2SC(=Nc3ccccc3)C(=Nc3ccccc3)N2c2ccccc2)c(O)c1	ZINC000252590637	570083976	/nfs/dbraw/zinc/08/39/76/570083976.db2.gz	AUAAPPAJFQUMBN-UHFFFAOYSA-N	-1	0	491.576	6.502	50	30		JKEARM
COc1cc(/C=C2/SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)ccc1OCC(=O)[O-]	ZINC000252593081	570084127	/nfs/dbraw/zinc/08/41/27/570084127.db2.gz	BIZVJNIGJORIQU-CQOMQMHKSA-N	-1	0	488.565	5.584	50	30		JKEARM
COCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)SC1=Nc1ccccc1	ZINC000252593789	570084276	/nfs/dbraw/zinc/08/42/76/570084276.db2.gz	BLYOIVXXTIAFFL-UDYULTBOSA-N	-1	0	482.945	5.549	50	30	in-vitro	JKEARM
Cc1ccc2oc(-c3cc(N=Cc4cccc(I)c4)ccc3[O-])nc2c1	ZINC000252596333	570084523	/nfs/dbraw/zinc/08/45/23/570084523.db2.gz	CIJUBXFDHAYGHN-UHFFFAOYSA-N	-1	0	454.267	5.864	50	30		JKEARM
Cc1ccc2oc(-c3ccc(C)c(N=Cc4cc(Cc5ccccc5)cc([N+](=O)[O-])c4[O-])c3)nc2c1	ZINC000252596557	570084679	/nfs/dbraw/zinc/08/46/79/570084679.db2.gz	CKKUJXKOYNIKFF-UHFFFAOYSA-N	-1	0	477.520	7.067	50	30		JKEARM
O=[N+]([O-])c1ccc([O-])c(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c1	ZINC000252600706	570085020	/nfs/dbraw/zinc/08/50/20/570085020.db2.gz	DTAGUMUDROXBPC-UHFFFAOYSA-N	-1	0	490.317	5.633	50	30		JKEARM
Cc1cc2nc(-c3cccc(N=Cc4cc([N+](=O)[O-])cc(Br)c4[O-])c3)oc2c(C)c1	ZINC000252601424	570085196	/nfs/dbraw/zinc/08/51/96/570085196.db2.gz	FAKQLNVYCHJAPZ-UHFFFAOYSA-N	-1	0	466.291	6.239	50	30		JKEARM
Cc1ccccc1N=C1S/C(=C\c2ccccc2OCC(=O)[O-])C(=O)N1c1ccccc1C	ZINC000252604136	570085383	/nfs/dbraw/zinc/08/53/83/570085383.db2.gz	FWZKNUWBXVJLOF-VRXUDNSFSA-N	-1	0	458.539	5.575	50	30		JKEARM
Cc1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1	ZINC000252613189	570086305	/nfs/dbraw/zinc/08/63/05/570086305.db2.gz	IZJABCMRIBEIHY-UHFFFAOYSA-N	-1	0	482.525	5.246	50	30		JKEARM
CCCCCn1c2ccccc2nc1N=Cc1c2c(cc(Br)c1[O-])oc1c2CCCC1	ZINC000252612440	570086309	/nfs/dbraw/zinc/08/63/09/570086309.db2.gz	ITEAFQDHZFFPPN-UHFFFAOYSA-N	-1	0	480.406	7.070	50	30		JKEARM
CCOC(=O)c1c(N=Cc2cn(C(=O)CCCC(=O)[O-])c3ccccc23)sc2c1CCCC2	ZINC000252613979	570086410	/nfs/dbraw/zinc/08/64/10/570086410.db2.gz	JGELHOBUMMLFKG-UHFFFAOYSA-N	-1	0	466.559	5.404	50	30		JKEARM
Cc1ccc2oc(-c3cccc(N=Cc4cc(Br)cc(Cl)c4[O-])c3C)nc2c1	ZINC000252620272	570087181	/nfs/dbraw/zinc/08/71/81/570087181.db2.gz	MAQVMBRAJIDNGV-UHFFFAOYSA-N	-1	0	455.739	6.984	50	30		JKEARM
O=[N+]([O-])c1cc(Br)c([O-])c(C=Nc2cc(C(F)(F)F)ccc2Oc2ccccc2)c1	ZINC000252622783	570087711	/nfs/dbraw/zinc/08/77/11/570087711.db2.gz	OCJAZWVGXGGKNK-UHFFFAOYSA-N	-1	0	481.224	6.625	50	30		JKEARM
CN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000252624178	570087948	/nfs/dbraw/zinc/08/79/48/570087948.db2.gz	PIKNNURZCBAWQQ-VLTWACRQSA-N	-1	0	483.343	5.641	50	30		JKEARM
CCCN1C(=O)/C(=C\c2cc(Br)cc(Cl)c2[O-])SC1=Nc1ccc(OC)cc1	ZINC000252626549	570088569	/nfs/dbraw/zinc/08/85/69/570088569.db2.gz	RBCDLZMVOOCHAV-ZZYMSUEGSA-N	-1	0	481.799	5.831	50	30		JKEARM
C=CCSc1nnc(-c2ccccc2N=C(C(C)=O)c2c(Cl)cccc2Cl)c(=O)[n-]1	ZINC000252627259	570088645	/nfs/dbraw/zinc/08/86/45/570088645.db2.gz	RQAAZIAKLINRMB-UHFFFAOYSA-N	-1	0	459.358	5.539	50	30		JKEARM
CC(C)CN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2[O-])SC1=Nc1ccc(N(C)C)cc1	ZINC000252629387	570089076	/nfs/dbraw/zinc/08/90/76/570089076.db2.gz	UEUVGOVWCSBCTJ-YQVZTTAKSA-N	-1	0	464.418	6.025	50	30		JKEARM
COc1cc(/C=C2/SC(=Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)[O-]	ZINC000252629688	570089191	/nfs/dbraw/zinc/08/91/91/570089191.db2.gz	ULNOGPXKLLJDTC-KXQQTWCGSA-N	-1	0	480.586	5.341	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cc(Cl)ccc1C	ZINC000252630276	570089249	/nfs/dbraw/zinc/08/92/49/570089249.db2.gz	UYIVAOARXDHKEZ-UHFFFAOYSA-N	-1	0	488.798	5.725	50	30		JKEARM
Cc1ccc2cc(N=Cc3cc(Br)cc(I)c3[O-])ccc2n1	ZINC000252635761	570089862	/nfs/dbraw/zinc/08/98/62/570089862.db2.gz	XATVQDWRSMWQOK-UHFFFAOYSA-N	-1	0	467.104	5.367	50	30		JKEARM
CCOc1ccc(-c2nc3cc(N=Cc4cc(Br)cc(Cl)c4[O-])ccc3o2)cc1	ZINC000252635504	570089864	/nfs/dbraw/zinc/08/98/64/570089864.db2.gz	WXIAKKWFZWHWIN-UHFFFAOYSA-N	-1	0	471.738	6.766	50	30		JKEARM
O=C(Nc1cccc(N=Cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1)c1cccc(Cl)c1	ZINC000252636917	570090012	/nfs/dbraw/zinc/09/00/12/570090012.db2.gz	XNMLGKVDXVMGAU-UHFFFAOYSA-N	-1	0	485.927	6.548	50	30		JKEARM
[O-]c1c(Cl)cccc1C=Nc1cc(C(F)(F)F)ccc1Oc1cc(Cl)ccc1Cl	ZINC000252638017	570090086	/nfs/dbraw/zinc/09/00/86/570090086.db2.gz	XYSVRCRWYMHYNB-UHFFFAOYSA-N	-1	0	460.666	7.914	50	30		JKEARM
COc1ccc(N=C2S/C(=C/c3cc(Br)cc(Cl)c3[O-])C(=O)N2C)cc1	ZINC000252637176	570090089	/nfs/dbraw/zinc/09/00/89/570090089.db2.gz	XPUHYKWNQHWVQK-SVQIGFJBSA-N	-1	0	453.745	5.051	50	30		JKEARM
CCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)SC1=Nc1ccccc1	ZINC000252639367	570090274	/nfs/dbraw/zinc/09/02/74/570090274.db2.gz	YKFGKWZSXYOQNT-KHDUAGGOSA-N	-1	0	480.973	6.702	50	30		JKEARM
O=C(CSc1nc2ccc(N=Cc3cc([N+](=O)[O-])ccc3[O-])cc2s1)Nc1ccccc1F	ZINC000252642706	570090585	/nfs/dbraw/zinc/09/05/85/570090585.db2.gz	ZONPAXZJFODFIZ-UHFFFAOYSA-N	-1	0	482.518	5.531	50	30		JKEARM
N#Cc1c(=O)oc2c(Br)c([O-])c(Br)cc2c1-c1ccccc1Cl	ZINC000253470569	570099027	/nfs/dbraw/zinc/09/90/27/570099027.db2.gz	GYYSUQMQFXUVML-UHFFFAOYSA-N	-1	0	455.489	5.216	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	ZINC000253530401	570102864	/nfs/dbraw/zinc/10/28/64/570102864.db2.gz	ACWNTJJUZAIOLW-KFUOBGOESA-N	-1	0	498.748	7.660	50	30	biogenic	JKEARM
N#Cc1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5ccc(C(=O)[O-])cc5)cc4C3=O)cc2)cc1	ZINC000000975118	193994715	/nfs/dbraw/zinc/99/47/15/193994715.db2.gz	UJANKTRFBVTENV-UHFFFAOYSA-N	-1	0	476.444	5.642	50	30		JKEARM
O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c([O-])c([N+](=O)[O-])c1	ZINC000003087849	194224478	/nfs/dbraw/zinc/22/44/78/194224478.db2.gz	AENGMZPYKQEZFY-NUGSKGIGSA-N	-1	0	456.773	5.560	50	30		JKEARM
CCc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])cc3s2)cc1	ZINC000003094805	194225125	/nfs/dbraw/zinc/22/51/25/194225125.db2.gz	ZVBVVMSBWNLAJC-DHRITJCHSA-N	-1	0	492.582	5.954	50	30		JKEARM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1	ZINC000003095304	194225380	/nfs/dbraw/zinc/22/53/80/194225380.db2.gz	OCJAZWVGXGGKNK-OPEKNORGSA-N	-1	0	481.224	6.625	50	30		JKEARM
Cc1ccc2nc(-c3ccc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)cc3[O-])oc2c1	ZINC000003101015	194225802	/nfs/dbraw/zinc/22/58/02/194225802.db2.gz	HOZWJIDXTMQJOR-MZJWZYIUSA-N	-1	0	473.326	7.282	50	30		JKEARM
O=C(Nc1cc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(Cl)cc1Cl)c1ccc(Cl)cc1	ZINC000003150469	194232554	/nfs/dbraw/zinc/23/25/54/194232554.db2.gz	UZMYOCVXJBEXSR-YSURURNPSA-N	-1	0	464.692	6.264	50	30		JKEARM
Cc1cc2nc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3)oc2cc1C	ZINC000003169504	194233715	/nfs/dbraw/zinc/23/37/15/194233715.db2.gz	VJGYKWKMEBTKBJ-BHGWPJFGSA-N	-1	0	466.291	6.239	50	30		JKEARM
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1[O-]	ZINC000003113729	194227207	/nfs/dbraw/zinc/22/72/07/194227207.db2.gz	OOBKKJWWJKKTKH-YSURURNPSA-N	-1	0	458.257	6.175	50	30		JKEARM
O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c([O-])c([N+](=O)[O-])c1	ZINC000003113731	194227342	/nfs/dbraw/zinc/22/73/42/194227342.db2.gz	BRUGCLNKXFRFHD-NUGSKGIGSA-N	-1	0	473.228	6.074	50	30		JKEARM
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1[O-]	ZINC000003115233	194227584	/nfs/dbraw/zinc/22/75/84/194227584.db2.gz	JKZQNSWDCIXJDQ-YSURURNPSA-N	-1	0	458.257	6.175	50	30		JKEARM
Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)c([O-])c1Br	ZINC000003114130	194227631	/nfs/dbraw/zinc/22/76/31/194227631.db2.gz	SUROAZZJTMIVTF-OPEKNORGSA-N	-1	0	471.807	7.452	50	30		JKEARM
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000003977868	194368078	/nfs/dbraw/zinc/36/80/78/194368078.db2.gz	MPDGHEJMBKOTSU-BWVINFDESA-N	-1	0	470.694	6.413	50	30	endogenous,world	JKEARM
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	ZINC000003977869	194368142	/nfs/dbraw/zinc/36/81/42/194368142.db2.gz	MPDGHEJMBKOTSU-PMTKVOBESA-N	-1	0	470.694	6.413	50	30	endogenous,in-man	JKEARM
O=C([O-])c1ccc(-n2cccc2/C=C2/S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1	ZINC000004092136	194376861	/nfs/dbraw/zinc/37/68/61/194376861.db2.gz	AYZGCQMAFBPRIT-FFTYPLOUSA-N	-1	0	477.630	6.113	50	30		JKEARM
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N	ZINC000004209137	194384665	/nfs/dbraw/zinc/38/46/65/194384665.db2.gz	CGZOZRXUAXDFMP-OEAKJJBVSA-N	-1	0	481.508	5.351	50	30		JKEARM
Cc1ccc(/N=C2\S/C(=C\c3ccccc3OCC(=O)[O-])C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000058993353	195386896	/nfs/dbraw/zinc/38/68/96/195386896.db2.gz	KPUGWNBHAKPKLZ-CQUHNDBISA-N	-1	0	486.593	6.192	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)no1	ZINC000102368782	130122502	/nfs/dbraw/zinc/12/25/02/130122502.db2.gz	PGWHQVKHHFARGY-MRJHHRETSA-N	-1	0	452.894	5.050	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)cc2)no1	ZINC000102368779	130122537	/nfs/dbraw/zinc/12/25/37/130122537.db2.gz	PGWHQVKHHFARGY-JBCNATCCSA-N	-1	0	452.894	5.050	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccc(Br)c2)no1	ZINC000102368949	130123156	/nfs/dbraw/zinc/12/31/56/130123156.db2.gz	NHKPSECZDOLUFN-JBCNATCCSA-N	-1	0	497.345	5.159	50	30		JKEARM
Cc1ccc(-c2nc3ccc(/N=C/c4cc(Br)cc(Br)c4[O-])cc3o2)cc1	ZINC000102413397	130128415	/nfs/dbraw/zinc/12/84/15/130128415.db2.gz	PDCWXPCJAKOOJM-BHGWPJFGSA-N	-1	0	486.163	6.784	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102485011	130139581	/nfs/dbraw/zinc/13/95/81/130139581.db2.gz	IUIAKSBFACFAJF-JBCNATCCSA-N	-1	0	455.407	5.779	50	30		JKEARM
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Oc3ccccc3)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102492124	130146222	/nfs/dbraw/zinc/14/62/22/130146222.db2.gz	NQHJHEACMBQKLI-CJJGVWJISA-N	-1	0	496.950	6.149	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000102500141	130154062	/nfs/dbraw/zinc/15/40/62/130154062.db2.gz	HLYLCIJEIRCRTO-NHFXJNLRSA-N	-1	0	468.387	5.240	50	30		JKEARM
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1	ZINC000102513195	130166713	/nfs/dbraw/zinc/16/67/13/130166713.db2.gz	GOBQJVJYNWNIMG-HFEWCJDKSA-N	-1	0	490.537	5.150	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102515866	130168963	/nfs/dbraw/zinc/16/89/63/130168963.db2.gz	IODVGJPRCAFHAP-MRJHHRETSA-N	-1	0	478.476	5.209	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000102519253	130172234	/nfs/dbraw/zinc/17/22/34/130172234.db2.gz	USABJSWFBRBGDT-SELCWUDQSA-N	-1	0	463.704	5.570	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000102519261	130172285	/nfs/dbraw/zinc/17/22/85/130172285.db2.gz	USABJSWFBRBGDT-GHNGSUTGSA-N	-1	0	463.704	5.570	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102519611	130172426	/nfs/dbraw/zinc/17/24/26/130172426.db2.gz	MNISPFYMCLIYBO-MRJHHRETSA-N	-1	0	460.486	5.070	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102522743	130175012	/nfs/dbraw/zinc/17/50/12/130175012.db2.gz	TWKPGJPPIITOPD-LFVOPCPISA-N	-1	0	466.971	5.946	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(F)c2)C1=C([O-])c1cccs1	ZINC000102525877	130178447	/nfs/dbraw/zinc/17/84/47/130178447.db2.gz	RRCQHJXYQLCRFR-SELCWUDQSA-N	-1	0	454.479	5.262	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000102527965	130180462	/nfs/dbraw/zinc/18/04/62/130180462.db2.gz	YXRRSGMDEBFRSY-WOOAAIBNSA-N	-1	0	473.381	6.001	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Cl)c2)o1	ZINC000102529280	130182231	/nfs/dbraw/zinc/18/22/31/130182231.db2.gz	CWZULXFISJZUDS-PGVNHDJNSA-N	-1	0	478.957	6.094	50	30		JKEARM
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccccc2Cl)c1	ZINC000102540786	130196377	/nfs/dbraw/zinc/19/63/77/130196377.db2.gz	MTLPQTQFIAOHDL-SJNBJEQYSA-N	-1	0	459.885	5.221	50	30		JKEARM
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccccc2)C1=C([O-])c1ccc(OCc2ccccc2)cc1	ZINC000102550122	130203291	/nfs/dbraw/zinc/20/32/91/130203291.db2.gz	FKBLRXNRXMTXJQ-UUALVTFQSA-N	-1	0	476.532	5.283	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@H]2c2ccco2)o1	ZINC000102557989	130207356	/nfs/dbraw/zinc/20/73/56/130207356.db2.gz	XHVBFTGSNIODPD-WOOAAIBNSA-N	-1	0	493.566	5.260	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1	ZINC000102588587	130217838	/nfs/dbraw/zinc/21/78/38/130217838.db2.gz	APJHKHSEVOAZIY-JBCNATCCSA-N	-1	0	487.861	5.994	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102649452	130231009	/nfs/dbraw/zinc/23/10/09/130231009.db2.gz	ZJMSHVHMDYRTGP-WOOAAIBNSA-N	-1	0	469.722	5.124	50	30		JKEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1	ZINC000102667034	130235102	/nfs/dbraw/zinc/23/51/02/130235102.db2.gz	UTHNNXRLJCRVLR-MPQPQKAGSA-N	-1	0	487.364	5.400	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000102696075	130242468	/nfs/dbraw/zinc/24/24/68/130242468.db2.gz	LYWRPIROZQVIQC-HOGKFDNTSA-N	-1	0	474.538	5.477	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	ZINC000102699859	130246008	/nfs/dbraw/zinc/24/60/08/130246008.db2.gz	AQYBTLVKNIJGNC-NHFXJNLRSA-N	-1	0	473.312	5.233	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102712026	130258609	/nfs/dbraw/zinc/25/86/09/130258609.db2.gz	XTQDXSGRHBNRHI-YDJIHCHBSA-N	-1	0	473.312	5.315	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102797340	130306081	/nfs/dbraw/zinc/30/60/81/130306081.db2.gz	CUUGWRAFRMGRDD-GHNGSUTGSA-N	-1	0	490.368	5.178	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000102799022	130307361	/nfs/dbraw/zinc/30/73/61/130307361.db2.gz	SEIHMZDPRJYBQD-HOGKFDNTSA-N	-1	0	487.512	5.404	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1cccs1	ZINC000102799843	130309019	/nfs/dbraw/zinc/30/90/19/130309019.db2.gz	AFCIVYJHFAACDO-GHNGSUTGSA-N	-1	0	481.486	5.031	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000102799851	130309060	/nfs/dbraw/zinc/30/90/60/130309060.db2.gz	OWEMQAGLMDGMJQ-NHFXJNLRSA-N	-1	0	468.387	5.240	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1	ZINC000102859383	130329473	/nfs/dbraw/zinc/32/94/73/130329473.db2.gz	SFCSSYQEAQRQBX-MRJHHRETSA-N	-1	0	460.486	5.070	50	30		JKEARM
COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc(C)c(C)s1	ZINC000102862020	130332495	/nfs/dbraw/zinc/33/24/95/130332495.db2.gz	PHXZBIYZJOWGCX-LFVOPCPISA-N	-1	0	454.935	5.048	50	30		JKEARM
COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc(C)c(C)s1	ZINC000102862023	130332518	/nfs/dbraw/zinc/33/25/18/130332518.db2.gz	PHXZBIYZJOWGCX-WOOAAIBNSA-N	-1	0	454.935	5.048	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1	ZINC000102872678	130344313	/nfs/dbraw/zinc/34/43/13/130344313.db2.gz	ZKVALWRNZSEDGO-MRJHHRETSA-N	-1	0	492.578	5.391	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2Cl)cc1	ZINC000102873406	130344935	/nfs/dbraw/zinc/34/49/35/130344935.db2.gz	OVPCQHRELWCKCO-YDJIHCHBSA-N	-1	0	467.930	5.205	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	ZINC000102873762	130345669	/nfs/dbraw/zinc/34/56/69/130345669.db2.gz	LZFNWNMBQNMDJA-NXLSWJSLSA-N	-1	0	498.560	5.960	50	30		JKEARM
COc1ccccc1[C@H]1C(=C([O-])c2ccc(F)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000102874932	130347022	/nfs/dbraw/zinc/34/70/22/130347022.db2.gz	JMGXRRNUJCMGTE-MRJHHRETSA-N	-1	0	478.476	5.209	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(Cl)c3)nc2c(C)c1	ZINC000102875476	130347613	/nfs/dbraw/zinc/34/76/13/130347613.db2.gz	ONBXTYZXFRAELI-QOJBNDRUSA-N	-1	0	480.998	6.254	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1	ZINC000102875479	130347660	/nfs/dbraw/zinc/34/76/60/130347660.db2.gz	ONBXTYZXFRAELI-ASBZNUFUSA-N	-1	0	480.998	6.254	50	30		JKEARM
CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102879692	130354846	/nfs/dbraw/zinc/35/48/46/130354846.db2.gz	VEMXKHVSYKBMCT-JBCNATCCSA-N	-1	0	476.529	5.952	50	30		JKEARM
Cc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102881206	130358315	/nfs/dbraw/zinc/35/83/15/130358315.db2.gz	AXUWBYITLAFDHK-JBCNATCCSA-N	-1	0	462.477	5.509	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000102882879	130362062	/nfs/dbraw/zinc/36/20/62/130362062.db2.gz	YMJJZNSGMLVUSS-WOOAAIBNSA-N	-1	0	482.970	5.646	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102885604	130366852	/nfs/dbraw/zinc/36/68/52/130366852.db2.gz	VLXQWZUVMKSFHU-SBXHHDGASA-N	-1	0	488.496	5.153	50	30		JKEARM
CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102888579	130369495	/nfs/dbraw/zinc/36/94/95/130369495.db2.gz	KOHNINSXVPULCW-ZHHPLPSFSA-N	-1	0	496.947	5.450	50	30		JKEARM
O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102891910	130373460	/nfs/dbraw/zinc/37/34/60/130373460.db2.gz	VUZSENBFSQZRHC-NHFXJNLRSA-N	-1	0	468.292	5.318	50	30		JKEARM
Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccncc3)cc2)c1	ZINC000102897162	130379386	/nfs/dbraw/zinc/37/93/86/130379386.db2.gz	ADSGQUZNJYYBLX-ZHHPLPSFSA-N	-1	0	483.549	5.052	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H](c2ccccc2)C1=C([O-])c1ccco1	ZINC000102897304	130379812	/nfs/dbraw/zinc/37/98/12/130379812.db2.gz	FLBOYHDFSBFNCK-WOOAAIBNSA-N	-1	0	493.541	5.189	50	30		JKEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000102924893	130395065	/nfs/dbraw/zinc/39/50/65/130395065.db2.gz	NRIIQRVWEVNAGM-MRJHHRETSA-N	-1	0	494.931	5.724	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000102926284	130397676	/nfs/dbraw/zinc/39/76/76/130397676.db2.gz	OXJRXHLDXBASFA-GHNGSUTGSA-N	-1	0	477.344	5.832	50	30		JKEARM
C=CCN1C(=O)[N-]C(=O)C(=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O	ZINC000033348758	518838688	/nfs/dbraw/zinc/83/86/88/518838688.db2.gz	XAANFKXGAQBWSU-VCHYOVAHSA-N	-1	0	454.313	5.485	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc(F)c2)no1	ZINC000012381570	519001049	/nfs/dbraw/zinc/00/10/49/519001049.db2.gz	SGVWWAFILPHYJW-FQEVSTJZSA-N	-1	0	454.885	5.548	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc(F)c2)no1	ZINC000012381569	519001732	/nfs/dbraw/zinc/00/17/32/519001732.db2.gz	SGVWWAFILPHYJW-HXUWFJFHSA-N	-1	0	454.885	5.548	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2cccc(F)c2)no1	ZINC000009110825	519002141	/nfs/dbraw/zinc/00/21/41/519002141.db2.gz	FXFPQBQEJRVALY-HXUWFJFHSA-N	-1	0	499.336	5.657	50	30		JKEARM
C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(F)cc1	ZINC000015082749	519005022	/nfs/dbraw/zinc/00/50/22/519005022.db2.gz	CJZVMVFIKHGOBF-MRXNPFEDSA-N	-1	0	453.491	5.300	50	30		JKEARM
C=CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)ccc1OC	ZINC000015082360	519007380	/nfs/dbraw/zinc/00/73/80/519007380.db2.gz	ZORICCGGPBOISK-MRXNPFEDSA-N	-1	0	453.491	5.300	50	30		JKEARM
CC(C)(C)c1ccc(-c2nc3ccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])cc3o2)cc1	ZINC000003090238	519008512	/nfs/dbraw/zinc/00/85/12/519008512.db2.gz	FFCPYVHNZUIJIM-LGJNPRDNSA-N	-1	0	494.345	6.919	50	30		JKEARM
CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3o2)cc1	ZINC000003066591	519009471	/nfs/dbraw/zinc/00/94/71/519009471.db2.gz	SSMBKWFDIAUBHS-UVHMKAGCSA-N	-1	0	483.793	7.664	50	30		JKEARM
CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009275016	519049366	/nfs/dbraw/zinc/04/93/66/519049366.db2.gz	NLZXIGZHADIXQD-NRFANRHFSA-N	-1	0	476.529	6.109	50	30		JKEARM
CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2nc3ccc(C)cc3s2)c1=O	ZINC000002597778	520031896	/nfs/dbraw/zinc/03/18/96/520031896.db2.gz	VKWXMJMEBOHGPK-UHFFFAOYSA-N	-1	0	477.630	6.628	50	30		JKEARM
CCC(=Nc1ccc(Br)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000015930732	520180651	/nfs/dbraw/zinc/18/06/51/520180651.db2.gz	AHDCXPLRGDBIJU-DHRITJCHSA-N	-1	0	495.324	6.087	50	30		JKEARM
CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000009425045	520255875	/nfs/dbraw/zinc/25/58/75/520255875.db2.gz	LNUZLRXBAPQZSH-XMMPIXPASA-N	-1	0	494.519	5.483	50	30		JKEARM
CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009425011	520256496	/nfs/dbraw/zinc/25/64/96/520256496.db2.gz	WUYZKAJJXFFXHM-HSZRJFAPSA-N	-1	0	480.948	5.988	50	30		JKEARM
CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1Cl	ZINC000003624251	520294700	/nfs/dbraw/zinc/29/47/00/520294700.db2.gz	ZAHVZUFUVRRATF-UHFFFAOYSA-N	-1	0	492.399	5.670	50	30		JKEARM
CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Cl	ZINC000008438497	520594298	/nfs/dbraw/zinc/59/42/98/520594298.db2.gz	GNILFPJPRPJHCL-UJJGPDFLSA-N	-1	0	451.331	5.324	50	30		JKEARM
CCOc1cc(/C=C/C(=O)c2ccc3ccccc3c2[O-])ccc1OCc1ccccc1Cl	ZINC000009065267	520621010	/nfs/dbraw/zinc/62/10/10/520621010.db2.gz	KNEIMLHEZZVZBZ-RVDMUPIBSA-N	-1	0	458.941	7.073	50	30		JKEARM
CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000036034685	520632877	/nfs/dbraw/zinc/63/28/77/520632877.db2.gz	VQCOCIZLLNIVLA-AXBKCQHESA-N	-1	0	465.487	5.096	50	30		JKEARM
CCOc1cc(Br)c(Br)c(/C=N/c2cccc(C(=O)[O-])c2C)c1O	ZINC000003139720	520649549	/nfs/dbraw/zinc/64/95/49/520649549.db2.gz	KZOKTLKGJXAGQZ-DNTJNYDQSA-N	-1	0	457.118	5.073	50	30		JKEARM
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1	ZINC000019832198	520702079	/nfs/dbraw/zinc/70/20/79/520702079.db2.gz	IIKWPVBIIQPWRD-CLOONOSVSA-N	-1	0	476.529	5.005	50	30		JKEARM
CCCCOC(=O)c1ccc(-c2ccc(/C=N/c3ccc(-c4nc5ccc(C)cc5o4)c([O-])c3)o2)cc1	ZINC000003143513	520720752	/nfs/dbraw/zinc/72/07/52/520720752.db2.gz	DYHAAFNEWFDCHR-FDAWAROLSA-N	-1	0	494.547	7.476	50	30		JKEARM
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000012411369	520779004	/nfs/dbraw/zinc/77/90/04/520779004.db2.gz	LMDSCQMKUQOMGG-CLYVBNDRSA-N	-1	0	485.540	5.987	50	30		JKEARM
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000016426697	520785551	/nfs/dbraw/zinc/78/55/51/520785551.db2.gz	RXRYAOOHVJUQOQ-LFPIHBKWSA-N	-1	0	477.542	5.740	50	30		JKEARM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4cc(-c5ccccc5)ccc4o3)cc2)c1[O-]	ZINC000002067488	520788116	/nfs/dbraw/zinc/78/81/16/520788116.db2.gz	ORCNWJPGXBTWNX-STBIYBPSSA-N	-1	0	479.492	6.925	50	30		JKEARM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1[O-]	ZINC000012353280	520788323	/nfs/dbraw/zinc/78/83/23/520788323.db2.gz	HKGGGPMNRKVOSL-ZMOGYAJESA-N	-1	0	484.306	5.465	50	30		JKEARM
CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000016729407	520861707	/nfs/dbraw/zinc/86/17/07/520861707.db2.gz	VQAGIBGGDJWFMP-HXUWFJFHSA-N	-1	0	483.977	5.462	50	30		JKEARM
CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OCC)cc2)cc1	ZINC000016729422	520862315	/nfs/dbraw/zinc/86/23/15/520862315.db2.gz	LOTRQSFQXJTMDT-JOCHJYFZSA-N	-1	0	493.585	5.207	50	30		JKEARM
CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000016805243	520863214	/nfs/dbraw/zinc/86/32/14/520863214.db2.gz	SMIYBVPORFZWGM-HXUWFJFHSA-N	-1	0	483.977	5.462	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000009310118	520883139	/nfs/dbraw/zinc/88/31/39/520883139.db2.gz	RJQKFAVUNXNGCC-GOSISDBHSA-N	-1	0	475.353	5.632	50	30		JKEARM
CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009453096	520894186	/nfs/dbraw/zinc/89/41/86/520894186.db2.gz	MPMAMRFNAMFMBX-JOCHJYFZSA-N	-1	0	450.466	5.084	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cc(Cl)ccc1Cl	ZINC000012275820	520898785	/nfs/dbraw/zinc/89/87/85/520898785.db2.gz	NHEIHJBCYPOKGF-ULJHMMPZSA-N	-1	0	475.317	5.216	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccccc1Br	ZINC000012403917	520899496	/nfs/dbraw/zinc/89/94/96/520899496.db2.gz	QMBPVDXSNATUMZ-ULJHMMPZSA-N	-1	0	474.771	5.417	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009041654	521236444	/nfs/dbraw/zinc/23/64/44/521236444.db2.gz	KQGQZITUTSWNJB-JOCHJYFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
CCOc1ccc2ccc(OCC)c(/C=C3\S/C(=N/c4ccc(C(=O)[O-])cc4)N(C)C3=O)c2c1	ZINC000015009847	521297450	/nfs/dbraw/zinc/29/74/50/521297450.db2.gz	FJAKGTWLSYQVCQ-LXIZZWGISA-N	-1	0	476.554	5.569	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000009043411	521300126	/nfs/dbraw/zinc/30/01/26/521300126.db2.gz	YVGNRHHVLRVBHF-JOCHJYFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000009123650	521300300	/nfs/dbraw/zinc/30/03/00/521300300.db2.gz	RAOMRAYTXKORBP-FQEVSTJZSA-N	-1	0	480.542	5.679	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000009043413	521301597	/nfs/dbraw/zinc/30/15/97/521301597.db2.gz	YVGNRHHVLRVBHF-QFIPXVFZSA-N	-1	0	492.503	5.756	50	30		JKEARM
CCOC(=O)c1c(/N=C/c2cc(Br)c([O-])c(Br)c2)sc2c1CCCC2	ZINC000003668400	521374154	/nfs/dbraw/zinc/37/41/54/521374154.db2.gz	OSKKDVXTIOWJAP-ZVBGSRNCSA-N	-1	0	487.213	5.785	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000009046826	521481364	/nfs/dbraw/zinc/48/13/64/521481364.db2.gz	QPEFKOFXTAITPQ-FQEVSTJZSA-N	-1	0	467.930	5.361	50	30		JKEARM
CCOc1ccccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c1=O	ZINC000012275737	521513866	/nfs/dbraw/zinc/51/38/66/521513866.db2.gz	XWRSMICYKUEQFP-NCELDCMTSA-N	-1	0	484.379	5.162	50	30		JKEARM
CCOc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1	ZINC000008757447	521514338	/nfs/dbraw/zinc/51/43/38/521514338.db2.gz	VELAMZXSQCJIJI-RMLRFSFXSA-N	-1	0	467.554	5.428	50	30		JKEARM
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1	ZINC000009763363	521523604	/nfs/dbraw/zinc/52/36/04/521523604.db2.gz	NCVRNTYKRZMTFR-PJXFJRINSA-N	-1	0	466.390	5.296	50	30		JKEARM
CCc1ccccc1/N=C1\S/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)N1c1ccccc1CC	ZINC000015018406	521805345	/nfs/dbraw/zinc/80/53/45/521805345.db2.gz	RTLFHOFTHWMZNY-HZPABMAHSA-N	-1	0	486.593	6.083	50	30		JKEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009072880	522166887	/nfs/dbraw/zinc/16/68/87/522166887.db2.gz	PAKURGKVVFYJEI-LJQANCHMSA-N	-1	0	494.525	5.066	50	30		JKEARM
COc1cc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C	ZINC000009424426	522953976	/nfs/dbraw/zinc/95/39/76/522953976.db2.gz	RQEMZMFPLIKWHF-QHCPKHFHSA-N	-1	0	480.517	5.101	50	30		JKEARM
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000012447691	522966178	/nfs/dbraw/zinc/96/61/78/522966178.db2.gz	AMKBJFQNGDZPIJ-WGDIFIGCSA-N	-1	0	471.513	5.597	50	30		JKEARM
COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1COc1ccc([N+](=O)[O-])c(C)c1	ZINC000009041491	523401229	/nfs/dbraw/zinc/40/12/29/523401229.db2.gz	PDRRUXOWBHLZOX-NTUHNPAUSA-N	-1	0	469.493	6.246	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(O)c(OC)c2)cc1	ZINC000009379972	523565674	/nfs/dbraw/zinc/56/56/74/523565674.db2.gz	SCVMWBMZUYSEGV-JOCHJYFZSA-N	-1	0	499.441	5.211	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1Cl	ZINC000009235441	523567479	/nfs/dbraw/zinc/56/74/79/523567479.db2.gz	LBYMRJOZKQKOJD-LJQANCHMSA-N	-1	0	472.925	5.344	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)cc1	ZINC000009380690	523569708	/nfs/dbraw/zinc/56/97/08/523569708.db2.gz	MZRVEWIODZGGBJ-NRFANRHFSA-N	-1	0	471.406	5.636	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(F)c2)cc1	ZINC000009240262	523572366	/nfs/dbraw/zinc/57/23/66/523572366.db2.gz	WZJPFQMFKBQGOU-NRFANRHFSA-N	-1	0	478.476	5.366	50	30		JKEARM
CCc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2c2ccc(CC)cc2)cc1	ZINC000015018353	523875108	/nfs/dbraw/zinc/87/51/08/523875108.db2.gz	DRTKXJBPERYCRU-HZPABMAHSA-N	-1	0	486.593	6.083	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C)o3)sc2c1	ZINC000009506867	524060022	/nfs/dbraw/zinc/06/00/22/524060022.db2.gz	PVVLCLQHRGPDSO-LJQANCHMSA-N	-1	0	450.541	5.605	50	30		JKEARM
Cc1ccc2sc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])cc3)nc2c1	ZINC000003113049	524098671	/nfs/dbraw/zinc/09/86/71/524098671.db2.gz	CKZFIIWEHWEHNG-FOKLQQMPSA-N	-1	0	468.332	6.399	50	30		JKEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009073726	524107603	/nfs/dbraw/zinc/10/76/03/524107603.db2.gz	WMKKRWRYNIDZBV-HXUWFJFHSA-N	-1	0	464.474	5.128	50	30		JKEARM
COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009270832	524113042	/nfs/dbraw/zinc/11/30/42/524113042.db2.gz	QAKYTHKGRIMYAJ-LJQANCHMSA-N	-1	0	466.515	5.288	50	30		JKEARM
COc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009073722	524170884	/nfs/dbraw/zinc/17/08/84/524170884.db2.gz	WMKKRWRYNIDZBV-FQEVSTJZSA-N	-1	0	464.474	5.128	50	30		JKEARM
COc1ccccc1C(=O)NC([N-]c1nc2ccc(F)cc2s1)(C(F)(F)F)C(F)(F)F	ZINC000009348414	524347400	/nfs/dbraw/zinc/34/74/00/524347400.db2.gz	XZFRCPINKSISBH-UHFFFAOYSA-N	-1	0	467.366	5.107	50	30		JKEARM
Cc1cc(C)cc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)S2)c1	ZINC000016268933	524360067	/nfs/dbraw/zinc/36/00/67/524360067.db2.gz	MEZSSNDQJSCXPD-RGVLZGJSSA-N	-1	0	452.919	5.807	50	30		JKEARM
COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009013861	524387055	/nfs/dbraw/zinc/38/70/55/524387055.db2.gz	WXLUNOWIGQHRQV-OAQYLSRUSA-N	-1	0	464.861	5.040	50	30		JKEARM
Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)c1	ZINC000016448896	524438671	/nfs/dbraw/zinc/43/86/71/524438671.db2.gz	CNUYDJWLDVCCKK-UHFFFAOYSA-N	-1	0	453.951	5.076	50	30		JKEARM
COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009044031	524890184	/nfs/dbraw/zinc/89/01/84/524890184.db2.gz	VVQIJRQWUDFUPP-OAQYLSRUSA-N	-1	0	494.500	5.137	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009334479	525219340	/nfs/dbraw/zinc/21/93/40/525219340.db2.gz	UTSYEMNKESLVKH-HXUWFJFHSA-N	-1	0	464.474	5.128	50	30		JKEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(Br)cn2)cc1	ZINC000009009674	525221915	/nfs/dbraw/zinc/22/19/15/525221915.db2.gz	WEYLYJRUJDUHIR-HXUWFJFHSA-N	-1	0	499.748	5.289	50	30		JKEARM
Cc1cc([O-])c(CN2CCN(c3cccc(Cl)c3)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2	ZINC000041585240	525313902	/nfs/dbraw/zinc/31/39/02/525313902.db2.gz	SSPDNIPNAYMHGC-OYKKKHCWSA-N	-1	0	478.951	5.432	50	30		JKEARM
COc1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000021722514	525393741	/nfs/dbraw/zinc/39/37/41/525393741.db2.gz	QQDPAKMLXFKXAX-WRHNGFHOSA-N	-1	0	486.524	5.054	50	30		JKEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1	ZINC000009446520	525518444	/nfs/dbraw/zinc/51/84/44/525518444.db2.gz	ZMLKSZNEYDYFGK-NSPYISDASA-N	-1	0	487.364	5.556	50	30		JKEARM
Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1[O-]	ZINC000036092148	525556425	/nfs/dbraw/zinc/55/64/25/525556425.db2.gz	CZEVBQDTJJAPAA-UVHMKAGCSA-N	-1	0	457.873	6.974	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000009271181	525668584	/nfs/dbraw/zinc/66/85/84/525668584.db2.gz	IRZYSVLEULPMPZ-OAQYLSRUSA-N	-1	0	478.476	5.366	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000009271248	525670766	/nfs/dbraw/zinc/67/07/66/525670766.db2.gz	GNJNMECXFZJEOD-NRFANRHFSA-N	-1	0	476.941	5.741	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(Cl)c3)nc2c(C)c1	ZINC000009339490	525698107	/nfs/dbraw/zinc/69/81/07/525698107.db2.gz	CQIAIKNYFYHNSF-HXUWFJFHSA-N	-1	0	464.930	5.942	50	30		JKEARM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)c1	ZINC000009185724	525784253	/nfs/dbraw/zinc/78/42/53/525784253.db2.gz	AATLUWVDOJGLFP-LJQANCHMSA-N	-1	0	459.285	5.081	50	30		JKEARM
Cc1ccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])ccc3o2)cc1C	ZINC000003089549	525822823	/nfs/dbraw/zinc/82/28/23/525822823.db2.gz	FWKRWLVDYWVBTE-LUOAPIJWSA-N	-1	0	483.793	7.601	50	30		JKEARM
Cc1ccc(/N=C2\S/C(=C/c3cc(Br)c([O-])c(Br)c3)C(=O)N2C)cc1	ZINC000009833746	525970713	/nfs/dbraw/zinc/97/07/13/525970713.db2.gz	VPZKUDUGEJLFFR-BTXRRSKUSA-N	-1	0	482.197	5.459	50	30		JKEARM
Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2c2ccc(C)cc2)cc1	ZINC000002092402	525972048	/nfs/dbraw/zinc/97/20/48/525972048.db2.gz	JEHLVYZZRLQXQV-WTTGCPTKSA-N	-1	0	458.539	5.575	50	30		JKEARM
Cc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1	ZINC000009359720	525984531	/nfs/dbraw/zinc/98/45/31/525984531.db2.gz	LAAMQNKDGVMOOY-FQEVSTJZSA-N	-1	0	489.578	5.515	50	30		JKEARM
Cc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(C(C)C)s2)cc1	ZINC000016805209	525985017	/nfs/dbraw/zinc/98/50/17/525985017.db2.gz	VTFKJQFZQWVRBQ-SFHVURJKSA-N	-1	0	453.951	5.406	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)o1	ZINC000009235486	526026767	/nfs/dbraw/zinc/02/67/67/526026767.db2.gz	NSXYJLKELKQAPQ-NRFANRHFSA-N	-1	0	478.957	6.251	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009329608	526027274	/nfs/dbraw/zinc/02/72/74/526027274.db2.gz	VYNGFOYIGMKLAO-NRFANRHFSA-N	-1	0	482.414	5.705	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OCc3ccccc3)cc2)o1	ZINC000009424341	526027887	/nfs/dbraw/zinc/02/78/87/526027887.db2.gz	SRIIENURHIPDFI-XMMPIXPASA-N	-1	0	470.481	5.246	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009329609	526028237	/nfs/dbraw/zinc/02/82/37/526028237.db2.gz	VYNGFOYIGMKLAO-OAQYLSRUSA-N	-1	0	482.414	5.705	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(F)cc2)o1	ZINC000009042103	526028344	/nfs/dbraw/zinc/02/83/44/526028344.db2.gz	MSJINNIXUJTZTC-OAQYLSRUSA-N	-1	0	462.502	5.737	50	30		JKEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000009272593	526029288	/nfs/dbraw/zinc/02/92/88/526029288.db2.gz	GIHZSGQKHCEXAN-NRFANRHFSA-N	-1	0	492.325	5.239	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1	ZINC000009008426	526030273	/nfs/dbraw/zinc/03/02/73/526030273.db2.gz	FYFWOLCKMWJYPM-NRFANRHFSA-N	-1	0	462.477	5.666	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000009070973	526030610	/nfs/dbraw/zinc/03/06/10/526030610.db2.gz	FYFWOLCKMWJYPM-OAQYLSRUSA-N	-1	0	462.477	5.666	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@H]2c2ccco2)o1	ZINC000009436629	526031213	/nfs/dbraw/zinc/03/12/13/526031213.db2.gz	MOYOAIJLHVXENO-SFHVURJKSA-N	-1	0	479.539	5.108	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009008708	526250992	/nfs/dbraw/zinc/25/09/92/526250992.db2.gz	MELIEIBAUVNDEI-NRFANRHFSA-N	-1	0	478.932	6.180	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000009271357	526269551	/nfs/dbraw/zinc/26/95/51/526269551.db2.gz	CRCLZOKFTVHFET-IBGZPJMESA-N	-1	0	469.722	5.280	50	30		JKEARM
O=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2Cl)C1=C([O-])c1ccccc1	ZINC000009462582	526270330	/nfs/dbraw/zinc/27/03/30/526270330.db2.gz	YECJESNZYXSILU-HXUWFJFHSA-N	-1	0	458.728	6.430	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccc(F)cc1	ZINC000009302060	526270541	/nfs/dbraw/zinc/27/05/41/526270541.db2.gz	FXZSDGFQRAHCGD-HXUWFJFHSA-N	-1	0	466.440	5.497	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccc(F)cc1	ZINC000009302061	526270630	/nfs/dbraw/zinc/27/06/30/526270630.db2.gz	FXZSDGFQRAHCGD-FQEVSTJZSA-N	-1	0	466.440	5.497	50	30		JKEARM
O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000009014817	526270671	/nfs/dbraw/zinc/27/06/71/526270671.db2.gz	HTZHNPQQIUMXQJ-FQEVSTJZSA-N	-1	0	479.286	5.140	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccccc1	ZINC000009271275	526270889	/nfs/dbraw/zinc/27/08/89/526270889.db2.gz	XCEYMPALRUCDDU-FQEVSTJZSA-N	-1	0	464.905	5.872	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009302028	526270943	/nfs/dbraw/zinc/27/09/43/526270943.db2.gz	UPHRWBFTZACGTH-FQEVSTJZSA-N	-1	0	499.350	6.525	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2Cl)C1=C([O-])c1ccc(Cl)cc1	ZINC000009763883	526271269	/nfs/dbraw/zinc/27/12/69/526271269.db2.gz	LEDWWOKLVRIRSV-MRXNPFEDSA-N	-1	0	465.745	5.886	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1C=NNc1c(Cl)cc(Cl)cc1Cl	ZINC000020615384	526321643	/nfs/dbraw/zinc/32/16/43/526321643.db2.gz	VBWFWBTWJMGRCD-PTXOJBNSSA-N	-1	0	473.379	6.323	50	30		JKEARM
O=C([O-])c1ccc(-c2ccc(/C=C3\S/C(=N/c4cccc(Br)c4)NC3=O)o2)cc1	ZINC000009311685	526358950	/nfs/dbraw/zinc/35/89/50/526358950.db2.gz	SWBAFRSAUFAXMJ-WQRHYEAKSA-N	-1	0	469.316	5.299	50	30		JKEARM
O=C([O-])c1ccc(COc2ccc(Br)cc2C=C2C(=O)c3ccccc3C2=O)cc1	ZINC000009322197	526368713	/nfs/dbraw/zinc/36/87/13/526368713.db2.gz	IWHFDSJSNVUGRQ-UHFFFAOYSA-N	-1	0	463.283	5.189	50	30		JKEARM
O=C([O-])c1cccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)c1	ZINC000015931947	526387305	/nfs/dbraw/zinc/38/73/05/526387305.db2.gz	OZGRXMGPGLRMBI-ZDLGFXPLSA-N	-1	0	459.310	5.843	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1cc2ccccc2o1	ZINC000016736200	526641464	/nfs/dbraw/zinc/64/14/64/526641464.db2.gz	QFOMJETVJWGWKK-GOSISDBHSA-N	-1	0	481.327	5.435	50	30		JKEARM
N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O	ZINC000033293600	526735794	/nfs/dbraw/zinc/73/57/94/526735794.db2.gz	WABPJESFAKWRPG-JMIUGGIZSA-N	-1	0	464.886	5.406	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccccc2)C1=C([O-])c1ccco1	ZINC000009210312	526824242	/nfs/dbraw/zinc/82/42/42/526824242.db2.gz	NZCAUOPDWPEZNW-LJQANCHMSA-N	-1	0	475.551	5.206	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccco1	ZINC000009044982	526824724	/nfs/dbraw/zinc/82/47/24/526824724.db2.gz	HKKWGSGXLANLIY-GOSISDBHSA-N	-1	0	454.866	5.465	50	30		JKEARM
O=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000015686641	526941545	/nfs/dbraw/zinc/94/15/45/526941545.db2.gz	RQBKRRJBANJIAI-OUYRRDMPSA-N	-1	0	477.523	5.328	50	30		JKEARM
O=c1c(N=Nc2ccc(N=Nc3ccccc3)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000012275802	526947422	/nfs/dbraw/zinc/94/74/22/526947422.db2.gz	WKXPJAQFWLPPLJ-PWIDZKHHSA-N	-1	0	489.495	6.229	50	30		JKEARM
O=c1c(N=Nc2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000008934262	526948290	/nfs/dbraw/zinc/94/82/90/526948290.db2.gz	JGFRNXBOCFGOHO-XAYXJRQQSA-N	-1	0	486.488	5.076	50	30		JKEARM
O=c1c(N=Nc2cccc3ccccc32)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000009730904	526949798	/nfs/dbraw/zinc/94/97/98/526949798.db2.gz	JNWWVWHLOUFPHQ-ZXPTYKNPSA-N	-1	0	473.561	6.182	50	30		JKEARM
O=c1c(N=Nc2ccc(Cl)cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000013573858	526949887	/nfs/dbraw/zinc/94/98/87/526949887.db2.gz	GLJYVQBBMRROFQ-SLMZUGIISA-N	-1	0	457.946	5.683	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C	ZINC000009339606	526960797	/nfs/dbraw/zinc/96/07/97/526960797.db2.gz	YFDXDSURVGCAPP-GOSISDBHSA-N	-1	0	469.906	5.104	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000009339600	526961378	/nfs/dbraw/zinc/96/13/78/526961378.db2.gz	UCEPAEJPGCZYOR-LJQANCHMSA-N	-1	0	473.381	6.158	50	30		JKEARM
O=S(=O)(N=C(Nc1cc(Cl)c([O-])c(Cl)c1Cl)c1ccccc1)c1ccccc1	ZINC000015223344	527158910	/nfs/dbraw/zinc/15/89/10/527158910.db2.gz	UECHFJSJKVWKFR-UHFFFAOYSA-N	-1	0	455.750	5.600	50	30		JKEARM
O=S(=O)(N/N=C/c1cc(Cl)cc(Cl)c1[O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000008637147	527203501	/nfs/dbraw/zinc/20/35/01/527203501.db2.gz	WPUAWCBVGQKJDD-GFXGDVFHSA-N	-1	0	481.201	5.049	50	30		JKEARM
O=C(Nc1cccc(/N=C/c2cc(Br)cc(Cl)c2[O-])c1)c1cccc(Cl)c1	ZINC000012349662	527324045	/nfs/dbraw/zinc/32/40/45/527324045.db2.gz	ZJZFXIGYTXPRJI-BHGWPJFGSA-N	-1	0	464.146	6.464	50	30		JKEARM
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1[O-]	ZINC000003162707	527332587	/nfs/dbraw/zinc/33/25/87/527332587.db2.gz	MXWKDECBHXPMCZ-AUEPDCJTSA-N	-1	0	472.682	6.275	50	30		JKEARM
O=C(Nc1cccc2ccccc21)c1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1	ZINC000012353288	527384749	/nfs/dbraw/zinc/38/47/49/527384749.db2.gz	IAZUXFFXAYINMT-MZJWZYIUSA-N	-1	0	479.761	6.964	50	30		JKEARM
O=[N+]([O-])c1cccc(COc2ccc(C=Nn3c(=S)[n-]nc3-c3ccccc3)cc2Cl)c1	ZINC000009296298	527387548	/nfs/dbraw/zinc/38/75/48/527387548.db2.gz	PIKICZMCWKMEHX-ZMOGYAJESA-N	-1	0	465.922	5.630	50	30		JKEARM
O=C([N-]C(=O)c1c(Cl)cccc1Cl)ON(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1	ZINC000002157374	527458727	/nfs/dbraw/zinc/45/87/27/527458727.db2.gz	WZKJLSOQOHANLK-UHFFFAOYSA-N	-1	0	498.193	6.784	50	30		JKEARM
Cc1nn(-c2ccc(C)cc2)c2c1[C@H](c1ccc(OCC(=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	ZINC000018196114	527523330	/nfs/dbraw/zinc/52/33/30/527523330.db2.gz	IISITXXVMKBTPE-VWLOTQADSA-N	-1	0	471.557	5.153	50	30		JKEARM
O=C([O-])C(Cc1ccccc1[N+](=O)[O-])=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1	ZINC000015219115	527543616	/nfs/dbraw/zinc/54/36/16/527543616.db2.gz	KFRKRECSIYXARE-HYARGMPZSA-N	-1	0	451.291	5.120	50	30	in-vitro	JKEARM
Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Cl)cc([N+](=O)[O-])c1[O-])C1=C(CC(C)(C)CC1=O)N2	ZINC000015912810	527553989	/nfs/dbraw/zinc/55/39/89/527553989.db2.gz	CCOAPWFXUVFTDU-OAQYLSRUSA-N	-1	0	478.936	5.649	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1ccccc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	ZINC000018198845	527565034	/nfs/dbraw/zinc/56/50/34/527565034.db2.gz	YTBYQELSLGICKG-IQGLISFBSA-N	-1	0	481.577	5.899	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@H]1c1cccs1	ZINC000009057772	527571246	/nfs/dbraw/zinc/57/12/46/527571246.db2.gz	IOMUMDUWNGQKCT-XGCWNURASA-N	-1	0	490.556	5.653	50	30		JKEARM
O=C([O-])C[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1	ZINC000000704224	527624296	/nfs/dbraw/zinc/62/42/96/527624296.db2.gz	VMGNIBOYGUIGBR-RDPSFJRHSA-N	-1	0	475.928	5.177	50	30		JKEARM
O=C(C=CNc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1ccc(Cl)c(Cl)c1	ZINC000015836681	527652530	/nfs/dbraw/zinc/65/25/30/527652530.db2.gz	PGXLKDIIXLAVQV-QXMHVHEDSA-N	-1	0	499.379	5.546	50	30		JKEARM
O=C(C=CNc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1ccc2ccccc2c1	ZINC000015837057	527652548	/nfs/dbraw/zinc/65/25/48/527652548.db2.gz	OLIHAVNCGOZICM-NXVVXOECSA-N	-1	0	480.549	5.392	50	30		JKEARM
O=C(/C=C\c1cc(Br)c([O-])c(Br)c1)c1cccc(C(F)(F)F)c1	ZINC000033663828	527653674	/nfs/dbraw/zinc/65/36/74/527653674.db2.gz	IYRCIQLLEBLKJH-PLNGDYQASA-N	-1	0	450.048	5.832	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000102368976	534968899	/nfs/dbraw/zinc/96/88/99/534968899.db2.gz	UPECBCZIOZOMLO-LFVOPCPISA-N	-1	0	454.935	5.210	50	30		JKEARM
CCCCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c([O-])c2ccccc21	ZINC000102879654	534988863	/nfs/dbraw/zinc/98/88/63/534988863.db2.gz	DPYJRDLPHBKSOP-UHFFFAOYSA-N	-1	0	471.395	6.001	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(OC)cc3)sc2c1	ZINC000102523251	535442228	/nfs/dbraw/zinc/44/22/28/535442228.db2.gz	XIFLFMSNRJLKIK-MOBKVPTQSA-N	-1	0	490.537	5.231	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000102539701	535442443	/nfs/dbraw/zinc/44/24/43/535442443.db2.gz	FGOMQXHNKQITKV-MRJHHRETSA-N	-1	0	478.501	5.362	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102860130	535442502	/nfs/dbraw/zinc/44/25/02/535442502.db2.gz	PFAJQZKSQGXPSX-YDJIHCHBSA-N	-1	0	464.474	5.053	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C)o3)sc2c1	ZINC000102708295	535830376	/nfs/dbraw/zinc/83/03/76/535830376.db2.gz	AKMRNANUNDJVRY-JBCNATCCSA-N	-1	0	478.957	6.040	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000102701805	535831542	/nfs/dbraw/zinc/83/15/42/535831542.db2.gz	LPDZRTZMTOFAOW-YDJIHCHBSA-N	-1	0	464.543	5.686	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000102706537	535832107	/nfs/dbraw/zinc/83/21/07/535832107.db2.gz	WSLFEMFAFGIFHG-NHFXJNLRSA-N	-1	0	480.998	6.200	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	ZINC000102432833	536568987	/nfs/dbraw/zinc/56/89/87/536568987.db2.gz	WQXCEVJSOWRJRZ-ZHHPLPSFSA-N	-1	0	499.548	5.274	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2F)cc1	ZINC000102883307	536569394	/nfs/dbraw/zinc/56/93/94/536569394.db2.gz	OXUKQJNCTVOIMF-MOBKVPTQSA-N	-1	0	490.512	5.079	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1	ZINC000102540699	536569527	/nfs/dbraw/zinc/56/95/27/536569527.db2.gz	NRRGRBAODDRRQM-MRJHHRETSA-N	-1	0	478.476	5.209	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(Cl)c1	ZINC000102726261	536854583	/nfs/dbraw/zinc/85/45/83/536854583.db2.gz	PGKCXWSUUSGABQ-NPJIAGGLSA-N	-1	0	491.971	5.296	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000102875626	537054627	/nfs/dbraw/zinc/05/46/27/537054627.db2.gz	QPCUWDLGNHBFEQ-LFVOPCPISA-N	-1	0	466.515	5.132	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc(Cl)c2)nc1C	ZINC000000631308	553718065	/nfs/dbraw/zinc/71/80/65/553718065.db2.gz	FSOGHOVFSTYBNP-LJQANCHMSA-N	-1	0	496.972	5.373	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	ZINC000000635092	553720730	/nfs/dbraw/zinc/72/07/30/553720730.db2.gz	WAHYXJBMYIJMJZ-QHCPKHFHSA-N	-1	0	499.548	5.430	50	30		JKEARM
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccc(C#N)cc1	ZINC000000660936	553739161	/nfs/dbraw/zinc/73/91/61/553739161.db2.gz	PWJVXKNXISQMTR-UDWIEESQSA-N	-1	0	474.973	5.599	50	30		JKEARM
O=C([O-])C[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1	ZINC000000704227	553762982	/nfs/dbraw/zinc/76/29/82/553762982.db2.gz	VMGNIBOYGUIGBR-HYBUGGRVSA-N	-1	0	475.928	5.177	50	30		JKEARM
O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1	ZINC000000856605	553800513	/nfs/dbraw/zinc/80/05/13/553800513.db2.gz	XGWZNXNOSBEPQS-FQEVSTJZSA-N	-1	0	479.286	5.140	50	30		JKEARM
CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]C(C)=O)cc3)c3ccccc3n2)cc1	ZINC000000995205	553897300	/nfs/dbraw/zinc/89/73/00/553897300.db2.gz	CIXFCEPFGWODEZ-UHFFFAOYSA-N	-1	0	489.553	5.218	50	30	in-vitro	JKEARM
COc1ccc(/N=C2/S/C(=C\c3cc(Br)cc(Br)c3[O-])C(=O)N2C)cc1	ZINC000001014365	553899831	/nfs/dbraw/zinc/89/98/31/553899831.db2.gz	FDXUVBLSSUBRMM-IRNZGAOUSA-N	-1	0	498.196	5.160	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N	ZINC000001087308	553905935	/nfs/dbraw/zinc/90/59/35/553905935.db2.gz	IEXJNNDNKAKNEW-NHCUHLMSSA-N	-1	0	480.380	5.903	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)n2)cc1	ZINC000001087298	553905950	/nfs/dbraw/zinc/90/59/50/553905950.db2.gz	NFAJWLHQVZRVDI-VXKWHMMOSA-N	-1	0	475.961	5.258	50	30		JKEARM
O=C([O-])c1ccc(COc2ccc(Cl)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1	ZINC000001135844	553915222	/nfs/dbraw/zinc/91/52/22/553915222.db2.gz	VCMOOWQMOWGFNG-UHFFFAOYSA-N	-1	0	477.944	5.318	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccc(Br)c2)no1	ZINC000001450374	553973627	/nfs/dbraw/zinc/97/36/27/553973627.db2.gz	QPQKWADSPAUJJB-NRFANRHFSA-N	-1	0	497.345	5.316	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccc(Br)c2)no1	ZINC000001450375	553973780	/nfs/dbraw/zinc/97/37/80/553973780.db2.gz	QPQKWADSPAUJJB-OAQYLSRUSA-N	-1	0	497.345	5.316	50	30		JKEARM
COc1cc(-c2n[n-]c(=S)n2N=Cc2cccc(Oc3ccccc3)c2)cc(OC)c1OC	ZINC000001478646	553976899	/nfs/dbraw/zinc/97/68/99/553976899.db2.gz	WLPWLPREWDJVNQ-MFKUBSTISA-N	-1	0	462.531	5.308	50	30		JKEARM
CCCCc1n[n-]c(=S)n1N=Cc1cc(Br)c(OCc2ccccc2)c(OC)c1	ZINC000001807383	553991825	/nfs/dbraw/zinc/99/18/25/553991825.db2.gz	RKJAVBRFIGLJJR-YDZHTSKRSA-N	-1	0	475.412	5.516	50	30		JKEARM
COc1cc(C=Nn2c(=S)[n-]nc2C(F)(F)F)ccc1OCc1c(Cl)cccc1Cl	ZINC000001806598	553991977	/nfs/dbraw/zinc/99/19/77/553991977.db2.gz	QNBQDPIYCQFTGK-KTZMUZOWSA-N	-1	0	477.295	5.362	50	30		JKEARM
CCCCCCCCOc1ccc(/C=N/n2c([O-])nc3c4ccc(OC)cc4[nH]c3c2=O)cc1	ZINC000001861439	553997642	/nfs/dbraw/zinc/99/76/42/553997642.db2.gz	ZSJLLJFVPLJYKS-WPWMEQJKSA-N	-1	0	462.550	5.214	50	30		JKEARM
CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2c(Cl)ccc(Cl)c2Cl)c(OC)c1	ZINC000001915909	554003575	/nfs/dbraw/zinc/00/35/75/554003575.db2.gz	OUDQMHALWQCOHS-NUGSKGIGSA-N	-1	0	471.797	5.933	50	30		JKEARM
O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1)c1ccccc1Cl	ZINC000001947768	554006173	/nfs/dbraw/zinc/00/61/73/554006173.db2.gz	VYSPEOPEGMNWGL-STBIYBPSSA-N	-1	0	485.927	6.548	50	30		JKEARM
Cc1cccc2oc(-c3ccc(C)c(/N=C/c4cc(Br)cc(Cl)c4[O-])c3)nc21	ZINC000001953576	554006824	/nfs/dbraw/zinc/00/68/24/554006824.db2.gz	LFXVXAFMOACTEV-OPEKNORGSA-N	-1	0	455.739	6.984	50	30		JKEARM
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1cccc(NC(=O)c2ccccc2Cl)c1	ZINC000001958434	554007870	/nfs/dbraw/zinc/00/78/70/554007870.db2.gz	BIFYSMRMAMRGFH-OPEKNORGSA-N	-1	0	458.301	6.227	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1C=NNC(=Nc1ccccc1)c1ccccn1	ZINC000001958573	554007946	/nfs/dbraw/zinc/00/79/46/554007946.db2.gz	HCZBJCWGWFBFKX-FSJBWODESA-N	-1	0	474.156	5.205	50	30		JKEARM
CCOc1ccccc1C(=O)NC([N-]c1sc2c(c1C#N)CCCC2)(C(F)(F)F)C(F)(F)F	ZINC000002050082	554010087	/nfs/dbraw/zinc/01/00/87/554010087.db2.gz	DZFDRMMUQCNAIA-UHFFFAOYSA-N	-1	0	491.457	5.560	50	30		JKEARM
COC(=O)c1c([N-]C(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2	ZINC000002050090	554010436	/nfs/dbraw/zinc/01/04/36/554010436.db2.gz	YJBDRABVHYZHRQ-UHFFFAOYSA-N	-1	0	498.420	5.215	50	30		JKEARM
O=c1oc2ccccc2cc1-c1cccc(/N=C/c2cc(Br)cc(Br)c2[O-])c1	ZINC000002053263	554012347	/nfs/dbraw/zinc/01/23/47/554012347.db2.gz	GGYXSSYVAJYBIL-BRJLIKDPSA-N	-1	0	499.158	6.441	50	30		JKEARM
COc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Br)c1[O-]	ZINC000002055560	554013461	/nfs/dbraw/zinc/01/34/61/554013461.db2.gz	JAOCGTRYFSZTTJ-RWPZCVJISA-N	-1	0	473.326	6.713	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000002057274	554015039	/nfs/dbraw/zinc/01/50/39/554015039.db2.gz	XOGHRXKUUPBKQB-FQEVSTJZSA-N	-1	0	492.280	6.795	50	30		JKEARM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1[O-]	ZINC000002071858	554022482	/nfs/dbraw/zinc/02/24/82/554022482.db2.gz	LVIFVHYQSWZGHX-JFLMPSFJSA-N	-1	0	459.502	6.555	50	30		JKEARM
O=C([N-]C(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F)C1CCCCC1	ZINC000002192592	554087767	/nfs/dbraw/zinc/08/77/67/554087767.db2.gz	OWXXUQKMUDFSPZ-UHFFFAOYSA-N	-1	0	452.317	5.515	50	30		JKEARM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(Cl)c2)cc1	ZINC000002217464	554098708	/nfs/dbraw/zinc/09/87/08/554098708.db2.gz	FVKNGDQHVZDXOC-UHFFFAOYSA-N	-1	0	467.938	5.436	50	30		JKEARM
CCOc1ccccc1C(=O)NC([N-]c1sc(C)c(CC)c1C#N)(C(F)(F)F)C(F)(F)F	ZINC000002284109	554132378	/nfs/dbraw/zinc/13/23/78/554132378.db2.gz	REAFYAVGDLLQMI-UHFFFAOYSA-N	-1	0	479.446	5.552	50	30		JKEARM
CCc1c(C)sc([N-]C(NC(=O)c2ccc(OC)cc2)(C(F)(F)F)C(F)(F)F)c1C#N	ZINC000002288315	554134041	/nfs/dbraw/zinc/13/40/41/554134041.db2.gz	AQBWMPUIXCCUDW-UHFFFAOYSA-N	-1	0	465.419	5.162	50	30		JKEARM
CCCCCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c([O-])c2ccccc21	ZINC000002290731	554135000	/nfs/dbraw/zinc/13/50/00/554135000.db2.gz	XDRZCSMOFLKBPM-UHFFFAOYSA-N	-1	0	457.368	5.692	50	30		JKEARM
C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O	ZINC000002291368	554135627	/nfs/dbraw/zinc/13/56/27/554135627.db2.gz	RIGRLRNTPPGUGB-UHFFFAOYSA-N	-1	0	467.550	5.731	50	30		JKEARM
CCCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c([O-])c2ccccc21	ZINC000002597780	554239851	/nfs/dbraw/zinc/23/98/51/554239851.db2.gz	SOQANHPCDPCWAH-UHFFFAOYSA-N	-1	0	481.593	6.459	50	30		JKEARM
COC(=O)c1c(/N=C/c2cc(I)cc(C)c2O)sc2c1CC[C@@H](C)C2	ZINC000002744283	554323007	/nfs/dbraw/zinc/32/30/07/554323007.db2.gz	KWXCAVGUOFWIRR-PRMNVEQPSA-N	-1	0	469.344	5.029	50	30		JKEARM
COc1ccc(-c2nc(SCC(=O)N(c3ccccc3)c3ccccc3)[n-]c(=O)c2C#N)cc1	ZINC000002745883	554323734	/nfs/dbraw/zinc/32/37/34/554323734.db2.gz	NIDNGBBAEWGUAH-UHFFFAOYSA-N	-1	0	468.538	5.186	50	30		JKEARM
COc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc1COc1ccc(-c2ccccc2)cc1	ZINC000002791778	554347032	/nfs/dbraw/zinc/34/70/32/554347032.db2.gz	BKJSIGHBROZSMP-CCVNUDIWSA-N	-1	0	484.503	5.722	50	30		JKEARM
COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1cccc(Cl)c1Cl	ZINC000002791900	554347421	/nfs/dbraw/zinc/34/74/21/554347421.db2.gz	CCVOJSRQWMIPKV-LIMNOBDPSA-N	-1	0	459.305	5.281	50	30		JKEARM
COc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2ccc(OC(F)F)cc2)c1[O-]	ZINC000002895671	554409341	/nfs/dbraw/zinc/40/93/41/554409341.db2.gz	ALSLCTOKBXDSGC-WKULSOCRSA-N	-1	0	462.452	6.158	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	ZINC000006212232	554520146	/nfs/dbraw/zinc/52/01/46/554520146.db2.gz	YGJZGPVCIWWRGM-FQEVSTJZSA-N	-1	0	481.892	5.317	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc(Cl)cc1	ZINC000006446139	554540489	/nfs/dbraw/zinc/54/04/89/554540489.db2.gz	FTVMJBCKYJMMNJ-FQEVSTJZSA-N	-1	0	452.825	5.170	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1cccc(F)c1	ZINC000006474009	554543864	/nfs/dbraw/zinc/54/38/64/554543864.db2.gz	YQDKGDBGLROBBO-AFJIDDCJSA-N	-1	0	484.527	5.591	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccc(F)c1	ZINC000006473920	554543905	/nfs/dbraw/zinc/54/39/05/554543905.db2.gz	YQDKGDBGLROBBO-OLILMLBXSA-N	-1	0	484.527	5.591	50	30		JKEARM
CC(=O)Nc1cc([N-]c2ccccc2/N=C\c2cc3ccccc3[nH]2)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000008385597	554568655	/nfs/dbraw/zinc/56/86/55/554568655.db2.gz	QQRDQEXOKWNFCZ-CFRMEGHHSA-N	-1	0	458.434	5.437	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000008398110	554573113	/nfs/dbraw/zinc/57/31/13/554573113.db2.gz	GNNQKVAWXXOVNI-QQTULTPQSA-N	-1	0	499.270	5.029	50	30		JKEARM
COCCN1C(=O)/C(=C/c2ccccc2OCc2cccc(C(=O)[O-])c2)S/C1=N\c1ccccc1	ZINC000008400613	554575795	/nfs/dbraw/zinc/57/57/95/554575795.db2.gz	GCNXZTWWVFBPEA-NKXCCORXSA-N	-1	0	488.565	5.214	50	30		JKEARM
CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(-c3ccccc3C(=O)[O-])o2)C1=O	ZINC000008438459	554589523	/nfs/dbraw/zinc/58/95/23/554589523.db2.gz	HTJSHKHRSFPCAW-STZFKDTASA-N	-1	0	491.521	5.197	50	30		JKEARM
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc(C(=O)[O-])c2)o1	ZINC000008443832	554593293	/nfs/dbraw/zinc/59/32/93/554593293.db2.gz	NWNZNPKRSXQYGO-AREMUKBSSA-N	-1	0	470.525	5.808	50	30		JKEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	ZINC000008772004	554671866	/nfs/dbraw/zinc/67/18/66/554671866.db2.gz	ZKGLTWLCZPWAAF-IBGZPJMESA-N	-1	0	494.569	5.220	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)cc2)nc1C	ZINC000008779303	554676606	/nfs/dbraw/zinc/67/66/06/554676606.db2.gz	QUJAVJOFKOUTGH-MRXNPFEDSA-N	-1	0	488.974	5.126	50	30		JKEARM
Cc1cc(C)c(C#N)c(Sc2ccccc2[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)n1	ZINC000008782226	554679433	/nfs/dbraw/zinc/67/94/33/554679433.db2.gz	OXSKZXZXSFTWEJ-UHFFFAOYSA-N	-1	0	464.399	5.829	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000008817031	554699313	/nfs/dbraw/zinc/69/93/13/554699313.db2.gz	TXXAPMZIVHGFTQ-OAQYLSRUSA-N	-1	0	489.484	5.435	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000008817797	554700885	/nfs/dbraw/zinc/70/08/85/554700885.db2.gz	FMNXEDKLHRUIFA-NRFANRHFSA-N	-1	0	462.477	5.666	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccccc3F)sc2c1	ZINC000008817969	554701225	/nfs/dbraw/zinc/70/12/25/554701225.db2.gz	XUWUBFYWAYPENU-LJQANCHMSA-N	-1	0	450.516	5.588	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C	ZINC000008838155	554739509	/nfs/dbraw/zinc/73/95/09/554739509.db2.gz	JYDJQWJSOOCYCO-SFHVURJKSA-N	-1	0	469.906	5.104	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C	ZINC000008838154	554739529	/nfs/dbraw/zinc/73/95/29/554739529.db2.gz	JYDJQWJSOOCYCO-GOSISDBHSA-N	-1	0	469.906	5.104	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1cccs1	ZINC000008856127	554752045	/nfs/dbraw/zinc/75/20/45/554752045.db2.gz	JLYAGVJOKHVVCE-SGANQWHYSA-N	-1	0	462.527	5.107	50	30		JKEARM
CCCOc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1	ZINC000008894327	554783314	/nfs/dbraw/zinc/78/33/14/554783314.db2.gz	QKQNHLQTBLJEOR-HSZRJFAPSA-N	-1	0	488.565	6.023	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000008894651	554783954	/nfs/dbraw/zinc/78/39/54/554783954.db2.gz	YQSQGGMBXDGGMK-NRFANRHFSA-N	-1	0	489.509	5.451	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000008896164	554785657	/nfs/dbraw/zinc/78/56/57/554785657.db2.gz	WGTGZPRVVULFHD-OAQYLSRUSA-N	-1	0	462.477	5.666	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000008896080	554785679	/nfs/dbraw/zinc/78/56/79/554785679.db2.gz	HXLMGNIXMTUWFS-NRFANRHFSA-N	-1	0	497.345	5.317	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1Cl	ZINC000008896231	554785824	/nfs/dbraw/zinc/78/58/24/554785824.db2.gz	JHNDYXWIRPICLT-KRWDZBQOSA-N	-1	0	460.964	5.266	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000008896814	554786768	/nfs/dbraw/zinc/78/67/68/554786768.db2.gz	DDBCUTOZRBOAQU-QFIPXVFZSA-N	-1	0	476.504	5.920	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1	ZINC000008896765	554786807	/nfs/dbraw/zinc/78/68/07/554786807.db2.gz	CJLSZWAQOKMXRY-QFIPXVFZSA-N	-1	0	493.357	5.414	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(F)cc1	ZINC000008903330	554797484	/nfs/dbraw/zinc/79/74/84/554797484.db2.gz	DLMQAMCWUDKUPW-HXUWFJFHSA-N	-1	0	493.447	5.266	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000008903929	554798202	/nfs/dbraw/zinc/79/82/02/554798202.db2.gz	WNXCFQRAKHJHOY-LJQANCHMSA-N	-1	0	450.516	5.588	50	30		JKEARM
Cc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000008904254	554798530	/nfs/dbraw/zinc/79/85/30/554798530.db2.gz	MVQJLOVQZAPWMO-NRFANRHFSA-N	-1	0	478.932	6.180	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1	ZINC000008914642	554807621	/nfs/dbraw/zinc/80/76/21/554807621.db2.gz	UWGDWUSPJZSZHY-QFIPXVFZSA-N	-1	0	490.537	5.252	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cc(OC)ccc3OC)sc2c1	ZINC000008915016	554808084	/nfs/dbraw/zinc/80/80/84/554808084.db2.gz	UWGDWUSPJZSZHY-JOCHJYFZSA-N	-1	0	490.537	5.252	50	30		JKEARM
CCOc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)cc1	ZINC000008916037	554810274	/nfs/dbraw/zinc/81/02/74/554810274.db2.gz	UCJXQUJGYUVCKA-NCELDCMTSA-N	-1	0	484.379	5.162	50	30		JKEARM
C=CCSc1ncc(Cl)c(C(=O)[N-]c2c3ccccc3oc2C(=O)Nc2ccccc2)n1	ZINC000008916147	554810603	/nfs/dbraw/zinc/81/06/03/554810603.db2.gz	BGWWXTSCKDXATE-UHFFFAOYSA-N	-1	0	464.934	5.659	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccccc3)sc2c1	ZINC000008919476	554816251	/nfs/dbraw/zinc/81/62/51/554816251.db2.gz	ZJXVULKFQRSZCQ-OAQYLSRUSA-N	-1	0	460.511	5.379	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000008920987	554817701	/nfs/dbraw/zinc/81/77/01/554817701.db2.gz	UZWQKYXSNUKBOH-LJQANCHMSA-N	-1	0	497.370	5.253	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008921188	554817891	/nfs/dbraw/zinc/81/78/91/554817891.db2.gz	IFFUCWBAXBLFJQ-JOCHJYFZSA-N	-1	0	490.968	6.131	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000008973726	554845231	/nfs/dbraw/zinc/84/52/31/554845231.db2.gz	VGUNRKUVEOIIIR-NRFANRHFSA-N	-1	0	478.932	6.180	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1	ZINC000008981204	554847065	/nfs/dbraw/zinc/84/70/65/554847065.db2.gz	FPARVFJAASOQJA-NRFANRHFSA-N	-1	0	460.486	5.227	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1	ZINC000008988061	554850462	/nfs/dbraw/zinc/85/04/62/554850462.db2.gz	MSYDUEXKRMCRIQ-OAQYLSRUSA-N	-1	0	476.941	5.741	50	30		JKEARM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)c1	ZINC000008996265	554856961	/nfs/dbraw/zinc/85/69/61/554856961.db2.gz	MAUUSMMBZQWLDF-HXUWFJFHSA-N	-1	0	455.297	5.180	50	30		JKEARM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)c(Cl)c2)c1	ZINC000008996264	554856970	/nfs/dbraw/zinc/85/69/70/554856970.db2.gz	MAUUSMMBZQWLDF-FQEVSTJZSA-N	-1	0	455.297	5.180	50	30		JKEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000008996712	554857713	/nfs/dbraw/zinc/85/77/13/554857713.db2.gz	JYJCMDZFJPCSLP-FQEVSTJZSA-N	-1	0	494.544	5.284	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000008996845	554857955	/nfs/dbraw/zinc/85/79/55/554857955.db2.gz	QGJZWXXPAHBVIR-JOCHJYFZSA-N	-1	0	474.538	5.633	50	30		JKEARM
C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Br)cc3)ccc2O1	ZINC000009324672	555097364	/nfs/dbraw/zinc/09/73/64/555097364.db2.gz	YRPJLPAOBXMXFF-CWTRNNRKSA-N	-1	0	497.370	5.012	50	30		JKEARM
O=c1c(N=Nc2cc(Cl)ccc2Cl)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000009425549	555190317	/nfs/dbraw/zinc/19/03/17/555190317.db2.gz	RBACYQCBRDGQEJ-IADYIPOJSA-N	-1	0	492.391	6.336	50	30		JKEARM
O=C(c1ccccc1)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009425567	555190351	/nfs/dbraw/zinc/19/03/51/555190351.db2.gz	LBUDQPJVHDDILT-BXVZCJGGSA-N	-1	0	489.491	5.045	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(OC(C)C)cc2)no1	ZINC000009461336	555228760	/nfs/dbraw/zinc/22/87/60/555228760.db2.gz	CMEQQSUMIQJFNF-QHCPKHFHSA-N	-1	0	458.470	5.299	50	30		JKEARM
Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc32)n1	ZINC000009634044	555338489	/nfs/dbraw/zinc/33/84/89/555338489.db2.gz	NRQUKSFNMIQVBC-OAHLLOKOSA-N	-1	0	467.959	5.415	50	30		JKEARM
Cc1cc2nc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4[O-])c3)oc2cc1C	ZINC000009659810	555363290	/nfs/dbraw/zinc/36/32/90/555363290.db2.gz	WXOWDCAOWFKBPP-OPEKNORGSA-N	-1	0	455.739	6.984	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F	ZINC000009602049	555427771	/nfs/dbraw/zinc/42/77/71/555427771.db2.gz	QVXSXKQQJZVPDF-XBBWARJSSA-N	-1	0	484.527	5.591	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1F	ZINC000009602052	555427781	/nfs/dbraw/zinc/42/77/81/555427781.db2.gz	QVXSXKQQJZVPDF-ADXZGYQBSA-N	-1	0	484.527	5.591	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Cl)c2)nc1C	ZINC000013549731	555491036	/nfs/dbraw/zinc/49/10/36/555491036.db2.gz	ANLQUFYVKPSBIZ-INIZCTEOSA-N	-1	0	488.974	5.126	50	30		JKEARM
O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1cc(Br)cc(Br)c1[O-]	ZINC000013549701	555491088	/nfs/dbraw/zinc/49/10/88/555491088.db2.gz	DSIPCANHRNNXKV-MLPAPPSSSA-N	-1	0	488.588	5.462	50	30		JKEARM
S=c1[n-]nc(-c2ccccc2Br)n1N=Cc1cccc(Oc2ccccc2)c1	ZINC000019833861	555506416	/nfs/dbraw/zinc/50/64/16/555506416.db2.gz	BKFWZNHBEZLHDK-OEAKJJBVSA-N	-1	0	451.349	6.045	50	30		JKEARM
O=C1C(=O)N(c2ccccn2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000013571587	555510000	/nfs/dbraw/zinc/51/00/00/555510000.db2.gz	OOVLMEFOTCOBFV-IBGZPJMESA-N	-1	0	469.722	5.280	50	30		JKEARM
Clc1ccc(Cn2cc(C=NNc3nnc4c5ccccc5nc-4[n-]3)c3ccccc32)c(Cl)c1	ZINC000013591724	555526204	/nfs/dbraw/zinc/52/62/04/555526204.db2.gz	ZCJGPHGHCMKAQY-KVSWJAHQSA-N	-1	0	486.366	6.262	50	30		JKEARM
Cc1ccc(COc2ccccc2C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1	ZINC000019890668	555529888	/nfs/dbraw/zinc/52/98/88/555529888.db2.gz	VGGRQQUYIUSIFV-UHFFFAOYSA-N	-1	0	471.553	5.072	50	30		JKEARM
CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1	ZINC000013689083	555582595	/nfs/dbraw/zinc/58/25/95/555582595.db2.gz	KTOJBESKUWHFCH-OEJOWEAXSA-N	-1	0	484.380	5.599	50	30		JKEARM
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccccc2Cl)c1	ZINC000020029419	555604945	/nfs/dbraw/zinc/60/49/45/555604945.db2.gz	OCNIGDYFRLSKGD-DSTYWPJMSA-N	-1	0	459.885	5.221	50	30		JKEARM
CC1(C)CC2=C(C(=O)C1)[C@@]([N-]c1nc3ccccc3s1)(C(F)(F)F)C(=O)N2Cc1ccco1	ZINC000020069646	555626547	/nfs/dbraw/zinc/62/65/47/555626547.db2.gz	GZFQORNMDBTKJU-QFIPXVFZSA-N	-1	0	475.492	5.288	50	30		JKEARM
CC1(C)CC2=C(C(=O)C1)[C@]([N-]c1nc3ccccc3s1)(C(F)(F)F)C(=O)N2Cc1ccccc1	ZINC000020069753	555626921	/nfs/dbraw/zinc/62/69/21/555626921.db2.gz	ZZUDOOASJOIYMJ-XMMPIXPASA-N	-1	0	485.531	5.695	50	30		JKEARM
O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000020080759	555629473	/nfs/dbraw/zinc/62/94/73/555629473.db2.gz	OPXLKRBZDYKCGM-HXUWFJFHSA-N	-1	0	468.292	5.475	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1	ZINC000013894793	555642557	/nfs/dbraw/zinc/64/25/57/555642557.db2.gz	IBOPPADYZDEOFV-FAJYDZGRSA-N	-1	0	487.972	6.446	50	30		JKEARM
Cc1[n-]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1	ZINC000013943069	555654455	/nfs/dbraw/zinc/65/44/55/555654455.db2.gz	HIXMTHIVZKCWCB-FAJYDZGRSA-N	-1	0	487.972	6.446	50	30		JKEARM
CCOc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000020175578	555681573	/nfs/dbraw/zinc/68/15/73/555681573.db2.gz	PINDMLNUGUJJRF-QHCPKHFHSA-N	-1	0	451.523	5.538	50	30		JKEARM
Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[n-]2)c1	ZINC000015859790	556031013	/nfs/dbraw/zinc/03/10/13/556031013.db2.gz	PTZCYEBQMGZNIE-QGZVFWFLSA-N	-1	0	460.603	5.755	50	30		JKEARM
C[C@H](Sc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccccc1Cl	ZINC000015859793	556031375	/nfs/dbraw/zinc/03/13/75/556031375.db2.gz	LOSDZVNNYVGCEX-AWEZNQCLSA-N	-1	0	466.994	5.791	50	30		JKEARM
CCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1	ZINC000015859819	556031467	/nfs/dbraw/zinc/03/14/67/556031467.db2.gz	VXPHAPXKUVORRX-AWEZNQCLSA-N	-1	0	452.967	5.364	50	30		JKEARM
COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1	ZINC000015859827	556031487	/nfs/dbraw/zinc/03/14/87/556031487.db2.gz	UHECMLGWGICZEF-NSHDSACASA-N	-1	0	475.357	5.156	50	30		JKEARM
COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1	ZINC000015859826	556031507	/nfs/dbraw/zinc/03/15/07/556031507.db2.gz	UHECMLGWGICZEF-LLVKDONJSA-N	-1	0	475.357	5.156	50	30		JKEARM
C[C@@H](Sc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccccc1Cl	ZINC000015859792	556031513	/nfs/dbraw/zinc/03/15/13/556031513.db2.gz	LOSDZVNNYVGCEX-CQSZACIVSA-N	-1	0	466.994	5.791	50	30		JKEARM
N#Cc1c2c(sc1/N=C\c1cc(Br)cc([N+](=O)[O-])c1[O-])CN(Cc1ccccc1)CC2	ZINC000023411625	556052475	/nfs/dbraw/zinc/05/24/75/556052475.db2.gz	WLXKBZKVJMXPLB-GATIEOLUSA-N	-1	0	497.374	5.305	50	30		JKEARM
COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC2CCC(C(C)(C)C)CC2)c([N+](=O)[O-])c1	ZINC000012561335	556054414	/nfs/dbraw/zinc/05/44/14/556054414.db2.gz	IMBABAXMNLPYAX-UHFFFAOYSA-N	-1	0	474.583	5.408	50	30		JKEARM
N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2ccccc2Oc2ccccc2)c1=O	ZINC000015910653	556064535	/nfs/dbraw/zinc/06/45/35/556064535.db2.gz	SXOYYOZIIKJNFE-UHFFFAOYSA-N	-1	0	487.309	5.201	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc(F)c2)cc1	ZINC000016993654	556197983	/nfs/dbraw/zinc/19/79/83/556197983.db2.gz	IRRZPXCAJARDIP-OAQYLSRUSA-N	-1	0	455.407	5.936	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000026484027	556255213	/nfs/dbraw/zinc/25/52/13/556255213.db2.gz	ACWNTJJUZAIOLW-BWXYOZBYSA-N	-1	0	498.748	7.660	50	30	biogenic	JKEARM
CC1(C)CC(=O)C(=CNc2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)C(=O)C1	ZINC000013062617	556257819	/nfs/dbraw/zinc/25/78/19/556257819.db2.gz	PPQKURWMMVPNKG-UHFFFAOYSA-N	-1	0	467.374	5.048	50	30		JKEARM
Cc1cccc(NC(=O)c2cc3ccc([O-])cc3o/c2=N\c2sc3c(c2C#N)CCCC3)c1	ZINC000027520280	556283310	/nfs/dbraw/zinc/28/33/10/556283310.db2.gz	NFYCWQHGGDGCQF-GNVQSUKOSA-N	-1	0	455.539	5.744	50	30		JKEARM
O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)cc1	ZINC000027522581	556286653	/nfs/dbraw/zinc/28/66/53/556286653.db2.gz	MMSMPVFAPIUWBX-UBUZMBAGSA-N	-1	0	493.972	5.199	50	30		JKEARM
O=C([O-])c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)cc1	ZINC000027522583	556286728	/nfs/dbraw/zinc/28/67/28/556286728.db2.gz	MMSMPVFAPIUWBX-SFYCHCKNSA-N	-1	0	493.972	5.199	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1cccs1)C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000018198547	556305513	/nfs/dbraw/zinc/30/55/13/556305513.db2.gz	FECYZOVSEGJATI-OWJWWREXSA-N	-1	0	487.606	5.960	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	ZINC000028538988	556335336	/nfs/dbraw/zinc/33/53/36/556335336.db2.gz	QGJZLNKBHJESQX-BMTJSWHCSA-N	-1	0	456.711	7.090	50	30	biogenic,in-vitro	JKEARM
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000019794796	556373826	/nfs/dbraw/zinc/37/38/26/556373826.db2.gz	DMMXWKBYJTVHEB-QLXKLKPCSA-N	-1	0	471.513	5.679	50	30		JKEARM
CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C	ZINC000019795938	556373887	/nfs/dbraw/zinc/37/38/87/556373887.db2.gz	KQJSQWZMSAGSHN-JJWQIEBTSA-N	-1	0	450.619	6.698	50	30	endogenous,in-man	JKEARM
CN(C)c1ccc(C=Nn2c(=S)[n-]nc2CCN2c3ccccc3Sc3ccccc32)cc1	ZINC000019808740	556379736	/nfs/dbraw/zinc/37/97/36/556379736.db2.gz	OPPNIQKHYFHNGA-YZSQISJMSA-N	-1	0	472.643	5.734	50	30		JKEARM
N#Cc1c(=O)[n-]c(SCC(=O)c2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)cc1	ZINC000031773900	556403949	/nfs/dbraw/zinc/40/39/49/556403949.db2.gz	QTQZHSLOWZJSQY-UHFFFAOYSA-N	-1	0	450.734	5.656	50	30		JKEARM
Cc1cc(/N=C/c2cc(Br)cc(Cl)c2[O-])ccc1NC(=O)c1cc2ccccc2o1	ZINC000032114622	556421378	/nfs/dbraw/zinc/42/13/78/556421378.db2.gz	JPMLUXOJELDTIE-RPPGKUMJSA-N	-1	0	483.749	6.866	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000040933393	563156838	/nfs/dbraw/zinc/15/68/38/563156838.db2.gz	LIDJCFCDWNZAOL-DICHFOODSA-N	-1	0	468.678	6.959	50	30		JKEARM
CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])c2C#N)cc1	ZINC000008454423	569591461	/nfs/dbraw/zinc/59/14/61/569591461.db2.gz	ORXXIQOYLFEABT-OREJSRFESA-N	-1	0	450.604	6.494	50	30		JKEARM
C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(Cl)cc1	ZINC000064795539	569630058	/nfs/dbraw/zinc/63/00/58/569630058.db2.gz	HPPOEOSEJJNUKS-INIZCTEOSA-N	-1	0	469.946	5.814	50	30		JKEARM
O=C1c2c(c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)C(=O)N1[O-]	ZINC000034481606	569640297	/nfs/dbraw/zinc/64/02/97/569640297.db2.gz	CNRMRKSNOUGQLV-UHFFFAOYSA-N	-1	0	467.524	7.340	50	30		JKEARM
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000035361870	569682253	/nfs/dbraw/zinc/68/22/53/569682253.db2.gz	OAALXLVVEQAVAA-XVKUKMIVSA-N	-1	0	478.504	7.282	50	30	biogenic	JKEARM
C=CCCCCCC[C@](CCCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000085221264	569709739	/nfs/dbraw/zinc/70/97/39/569709739.db2.gz	RIXPIEWIUCWNTP-PMERELPUSA-N	-1	0	475.629	7.231	50	30		JKEARM
C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21	ZINC000096113971	569733130	/nfs/dbraw/zinc/73/31/30/569733130.db2.gz	HBICLMRDXXVMCS-GOSISDBHSA-N	-1	0	470.477	5.267	50	30	biogenic	JKEARM
C=C(C)COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc1	ZINC000096114136	569733287	/nfs/dbraw/zinc/73/32/87/569733287.db2.gz	DXVOVMUYTIDXML-UHFFFAOYSA-N	-1	0	499.567	6.552	50	30	biogenic	JKEARM
CN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000097406803	569744990	/nfs/dbraw/zinc/74/49/90/569744990.db2.gz	PIKNNURZCBAWQQ-QLIPUSLZSA-N	-1	0	483.343	5.641	50	30		JKEARM
CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000097464858	569745090	/nfs/dbraw/zinc/74/50/90/569745090.db2.gz	CDUSNCXXAXWKLF-ZQQCWGMFSA-N	-1	0	462.502	5.337	50	30		JKEARM
C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	ZINC000097945204	569746788	/nfs/dbraw/zinc/74/67/88/569746788.db2.gz	IOAIGRCUPGSCEX-UHFFFAOYSA-N	-1	0	493.569	5.011	50	30		JKEARM
CCCCCCCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c([O-])c2ccccc21	ZINC000097950378	569747016	/nfs/dbraw/zinc/74/70/16/569747016.db2.gz	URSOLCHKXJMRDP-UHFFFAOYSA-N	-1	0	470.591	5.558	50	30		JKEARM
CCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)CC1	ZINC000097951392	569747452	/nfs/dbraw/zinc/74/74/52/569747452.db2.gz	XBCQCBXXOBTNFP-UHFFFAOYSA-N	-1	0	487.616	5.038	50	30		JKEARM
CCCCCCCCS(=O)(=O)CCCCOC([O-])=NC(=O)c1ccc(C(F)(F)F)cc1	ZINC000098006108	569749479	/nfs/dbraw/zinc/74/94/79/569749479.db2.gz	WKXNDEXXNFNUBF-UHFFFAOYSA-N	-1	0	465.534	5.127	50	30		JKEARM
Cc1onc(C(=O)[N-]c2c(F)c(F)c(F)c(F)c2F)c1COc1cccc(C(F)(F)F)c1	ZINC000098046153	569749921	/nfs/dbraw/zinc/74/99/21/569749921.db2.gz	XCYWJNGLGQSJNU-UHFFFAOYSA-N	-1	0	466.284	5.529	50	30		JKEARM
O=C([O-])c1cc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)S2)ccc1Cl	ZINC000098086433	569750388	/nfs/dbraw/zinc/75/03/88/569750388.db2.gz	QOUXFZVCWGGDPD-GIJQJNRQSA-N	-1	0	493.755	6.497	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)n2)cc1	ZINC000100006148	569751264	/nfs/dbraw/zinc/75/12/64/569751264.db2.gz	NFAJWLHQVZRVDI-FGZHOGPDSA-N	-1	0	475.961	5.258	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(Br)c1	ZINC000100006174	569751281	/nfs/dbraw/zinc/75/12/81/569751281.db2.gz	FZNDPTGZKDQUDJ-JJIBRWJFSA-N	-1	0	474.771	5.417	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4c(C)cc(C)cc4C)c3=O)n2)cc1	ZINC000100006037	569751292	/nfs/dbraw/zinc/75/12/92/569751292.db2.gz	SLVCJORDFLSADD-ZXPTYKNPSA-N	-1	0	495.608	5.963	50	30		JKEARM
O=C(C=C([O-])c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1	ZINC000100050150	569751946	/nfs/dbraw/zinc/75/19/46/569751946.db2.gz	FKUTWKVKAJWGQC-PDGQHHTCSA-N	-1	0	490.350	6.399	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc2ccccc21	ZINC000100149836	569753938	/nfs/dbraw/zinc/75/39/38/569753938.db2.gz	WCHOXOZEOXSOPW-YYADALCUSA-N	-1	0	456.487	5.062	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1	ZINC000100149469	569753992	/nfs/dbraw/zinc/75/39/92/569753992.db2.gz	MXMSDWLBVSUMPL-JJKYIXSRSA-N	-1	0	499.983	5.885	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1	ZINC000100149808	569753995	/nfs/dbraw/zinc/75/39/95/569753995.db2.gz	IOWKBSFUPZJFQI-WEMUOSSPSA-N	-1	0	498.524	5.701	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(Cl)c1C	ZINC000100149421	569754057	/nfs/dbraw/zinc/75/40/57/569754057.db2.gz	ZZQCOPQTYAQGJY-XIEYBQDHSA-N	-1	0	488.798	5.725	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc2ccccc21	ZINC000100149840	569754080	/nfs/dbraw/zinc/75/40/80/569754080.db2.gz	SUWQHOKTPUMGQN-SZXQPVLSSA-N	-1	0	490.386	5.916	50	30		JKEARM
CCCCCCCCCCOC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000100230206	569755983	/nfs/dbraw/zinc/75/59/83/569755983.db2.gz	KPCZMOHERCSSSC-SANMLTNESA-N	-1	0	467.606	6.136	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N/c1ccc(Cl)c(C(=O)[O-])c1	ZINC000100261059	569756521	/nfs/dbraw/zinc/75/65/21/569756521.db2.gz	XREIJXNQCQDBBZ-MDUOJIKQSA-N	-1	0	473.337	6.185	50	30		JKEARM
C/C(C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000100299612	569757113	/nfs/dbraw/zinc/75/71/13/569757113.db2.gz	KBNQBCQYQHNTPV-UAHQCSBISA-N	-1	0	488.456	5.325	50	30	biogenic	JKEARM
CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100309939	569757192	/nfs/dbraw/zinc/75/71/92/569757192.db2.gz	XKBHJGJUASSFGU-KOAGXIKISA-N	-1	0	483.549	5.459	50	30		JKEARM
CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100310742	569757261	/nfs/dbraw/zinc/75/72/61/569757261.db2.gz	SEUVZSMBLACBPG-LUAXBZEPSA-N	-1	0	469.522	5.069	50	30		JKEARM
CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100318075	569757356	/nfs/dbraw/zinc/75/73/56/569757356.db2.gz	JDOFGFKKUPOPMS-ZQQCWGMFSA-N	-1	0	462.502	5.337	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100327675	569757493	/nfs/dbraw/zinc/75/74/93/569757493.db2.gz	XNSQWYHTYVQECB-AMQQTSRNSA-N	-1	0	489.509	5.106	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1	ZINC000100439657	569761222	/nfs/dbraw/zinc/76/12/22/569761222.db2.gz	WECMQEOCVFTQMT-NHFXJNLRSA-N	-1	0	468.387	5.240	50	30		JKEARM
COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc(Cl)cc(Br)c1[O-]	ZINC000100503001	569762902	/nfs/dbraw/zinc/76/29/02/569762902.db2.gz	RAVOGYGOMHJECJ-BHGWPJFGSA-N	-1	0	457.711	6.376	50	30		JKEARM
O=c1c(N=Nc2ccccc2Cl)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000100512235	569763338	/nfs/dbraw/zinc/76/33/38/569763338.db2.gz	BMEMIPWZWRRLCF-XAYXJRQQSA-N	-1	0	457.946	5.683	50	30		JKEARM
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(Cl)cc(Br)c1[O-]	ZINC000100511265	569763399	/nfs/dbraw/zinc/76/33/99/569763399.db2.gz	RUHNSCLHAWKZHE-KIBLKLHPSA-N	-1	0	476.157	7.329	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cc(C(F)(F)F)ccc1Cl	ZINC000100527720	569763887	/nfs/dbraw/zinc/76/38/87/569763887.db2.gz	DGOWCLDGEIVTDH-WPWMEQJKSA-N	-1	0	463.872	5.673	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1	ZINC000100527865	569763908	/nfs/dbraw/zinc/76/39/08/569763908.db2.gz	IBOPPADYZDEOFV-BYNJWEBRSA-N	-1	0	487.972	6.446	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccccc1Br	ZINC000100527835	569763918	/nfs/dbraw/zinc/76/39/18/569763918.db2.gz	QMBPVDXSNATUMZ-JJIBRWJFSA-N	-1	0	474.771	5.417	50	30		JKEARM
C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O	ZINC000100658411	569766252	/nfs/dbraw/zinc/76/62/52/569766252.db2.gz	MYXBCJHSQMRIFQ-UHFFFAOYSA-N	-1	0	467.550	5.731	50	30		JKEARM
CCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c([O-])c2ccccc21	ZINC000100658462	569766275	/nfs/dbraw/zinc/76/62/75/569766275.db2.gz	MNYPAGQAPFLMSN-UHFFFAOYSA-N	-1	0	467.566	6.069	50	30		JKEARM
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl	ZINC000100693941	569767104	/nfs/dbraw/zinc/76/71/04/569767104.db2.gz	VDKBUQGXJDVARP-KRWDZBQOSA-N	-1	0	482.861	5.234	50	30		JKEARM
CCCCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c([O-])c2ccccc21	ZINC000100705613	569767185	/nfs/dbraw/zinc/76/71/85/569767185.db2.gz	FXKKZJXXCZZBKJ-UHFFFAOYSA-N	-1	0	496.032	6.707	50	30		JKEARM
CCCCCCCCCCn1c(=O)c(C(=O)Nc2ccccc2Cl)c([O-])c2ccccc21	ZINC000100707442	569767363	/nfs/dbraw/zinc/76/73/63/569767363.db2.gz	LVUCVIKVWPJIFF-UHFFFAOYSA-N	-1	0	454.998	6.754	50	30		JKEARM
CCCCCCCCCCCCCCCCCC(=O)C1=C([O-])[C@H](C(=O)OC)C(C)(C)CC1=O	ZINC000100741152	569768283	/nfs/dbraw/zinc/76/82/83/569768283.db2.gz	GDIYHZZQTFJOHE-LOSJGSFVSA-N	-1	0	464.687	6.791	50	30	biogenic	JKEARM
CCCCCCCCCCCCCCCCCC(=O)C1=C([O-])[C@@H](C(=O)OC)C(C)(C)CC1=O	ZINC000100741148	569768290	/nfs/dbraw/zinc/76/82/90/569768290.db2.gz	GDIYHZZQTFJOHE-RPBOFIJWSA-N	-1	0	464.687	6.791	50	30	biogenic	JKEARM
CCCCCCCCCCCCCCCCCC(=O)C1=C([O-])[C@H](C(=O)OC)C(C)(C)CC1=O	ZINC000100741150	569768312	/nfs/dbraw/zinc/76/83/12/569768312.db2.gz	GDIYHZZQTFJOHE-JWQCQUIFSA-N	-1	0	464.687	6.791	50	30	biogenic	JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCSC)C(=O)[O-])C2=O)cc1	ZINC000100830144	569771889	/nfs/dbraw/zinc/77/18/89/569771889.db2.gz	XIIZGDFYPLQGGI-WDULPBOOSA-N	-1	0	481.705	5.833	50	30		JKEARM
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000100858223	569772628	/nfs/dbraw/zinc/77/26/28/569772628.db2.gz	NDQPZNMAZWVBJY-UHFFFAOYSA-N	-1	0	455.617	6.548	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1	ZINC000100908844	569775084	/nfs/dbraw/zinc/77/50/84/569775084.db2.gz	FNXJEQANBWIXSM-BVMVRAIASA-N	-1	0	497.682	6.323	50	30		JKEARM
FC(F)(F)c1n[n-]c(=S)n1N=Cc1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1	ZINC000036611086	569777506	/nfs/dbraw/zinc/77/75/06/569777506.db2.gz	OGOXMFJWYDJEEE-RREIPUBJSA-N	-1	0	471.675	5.600	50	30		JKEARM
CCCCCCCCC[C@H](CCCCCCC)COC(=O)c1ccccc1S(=O)(=O)[O-]	ZINC000101016683	569779436	/nfs/dbraw/zinc/77/94/36/569779436.db2.gz	IKSPIWZOIGCWBZ-QFIPXVFZSA-N	-1	0	454.673	7.208	50	30		JKEARM
CCCCCCCCCCCCCCCCOc1ccc(CCCC(=O)[O-])cc1Br	ZINC000101016823	569779602	/nfs/dbraw/zinc/77/96/02/569779602.db2.gz	XSQOJGZRJPOEHU-UHFFFAOYSA-N	-1	0	483.531	8.717	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000101069805	569781144	/nfs/dbraw/zinc/78/11/44/569781144.db2.gz	KZBIZKZWGMAARX-NHFXJNLRSA-N	-1	0	486.724	5.868	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccco1	ZINC000101101549	569782904	/nfs/dbraw/zinc/78/29/04/569782904.db2.gz	ULOSAJYWBLDRGH-SELCWUDQSA-N	-1	0	499.317	5.417	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccco1	ZINC000101101550	569782923	/nfs/dbraw/zinc/78/29/23/569782923.db2.gz	ULOSAJYWBLDRGH-GHNGSUTGSA-N	-1	0	499.317	5.417	50	30		JKEARM
Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1sc2c(c1C#N)CCC2	ZINC000101122258	569783556	/nfs/dbraw/zinc/78/35/56/569783556.db2.gz	CEMUNRINMLUURC-MDWZMJQESA-N	-1	0	451.766	5.787	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1OC	ZINC000101124659	569783669	/nfs/dbraw/zinc/78/36/69/569783669.db2.gz	CIXDAWUDFDMJTI-RELWKKBWSA-N	-1	0	493.691	6.281	50	30		JKEARM
C=CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000101294479	569790142	/nfs/dbraw/zinc/79/01/42/569790142.db2.gz	XNYJHIDKSMVMRK-AYWGPLOBSA-N	-1	0	486.549	5.643	50	30		JKEARM
Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1sc2c(c1C#N)CCC2	ZINC000101350178	569793995	/nfs/dbraw/zinc/79/39/95/569793995.db2.gz	CEMUNRINMLUURC-JYRVWZFOSA-N	-1	0	451.766	5.787	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4C)c3=O)n2)cc1	ZINC000101426679	569797473	/nfs/dbraw/zinc/79/74/73/569797473.db2.gz	GOQZHVOTBQQOGL-RMLRFSFXSA-N	-1	0	467.554	5.346	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1	ZINC000101502787	569800925	/nfs/dbraw/zinc/80/09/25/569800925.db2.gz	KBAODNWCXLTRIT-HOGKFDNTSA-N	-1	0	464.880	5.064	50	30		JKEARM
CCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1/sc2ccc(Cl)cc2n1C	ZINC000102096244	569809586	/nfs/dbraw/zinc/80/95/86/569809586.db2.gz	NJMSHCKUNIGCIQ-ZNTNEXAZSA-N	-1	0	474.136	6.329	50	30		JKEARM
CCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000102095369	569809591	/nfs/dbraw/zinc/80/95/91/569809591.db2.gz	LIALZRPUYUYBFH-UHFFFAOYSA-N	-1	0	479.618	7.200	50	30		JKEARM
O=C([O-])c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1	ZINC000102141871	569810211	/nfs/dbraw/zinc/81/02/11/569810211.db2.gz	REZSQTVQIUBZEA-UHFFFAOYSA-N	-1	0	452.191	5.205	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102856697	569824544	/nfs/dbraw/zinc/82/45/44/569824544.db2.gz	COQMXGVIRIPUEO-JBCNATCCSA-N	-1	0	494.931	5.724	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2F)o1	ZINC000102864058	569825434	/nfs/dbraw/zinc/82/54/34/569825434.db2.gz	STRWNWTVLUBCAL-OBVHCKHUSA-N	-1	0	462.502	5.580	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000102874497	569826273	/nfs/dbraw/zinc/82/62/73/569826273.db2.gz	CUVCVVCFKLUJOS-YDJIHCHBSA-N	-1	0	480.929	5.568	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000102875992	569826345	/nfs/dbraw/zinc/82/63/45/569826345.db2.gz	CGLHVZYKRDVNFK-LFVOPCPISA-N	-1	0	469.722	5.124	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1	ZINC000102875825	569826418	/nfs/dbraw/zinc/82/64/18/569826418.db2.gz	AHRJZTIJUXRHIO-MRJHHRETSA-N	-1	0	462.477	5.509	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)sc1C	ZINC000102875936	569826430	/nfs/dbraw/zinc/82/64/30/569826430.db2.gz	OEQNGQMLMXORDZ-SELCWUDQSA-N	-1	0	459.354	5.693	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102928813	569827279	/nfs/dbraw/zinc/82/72/79/569827279.db2.gz	WOQNSQNRKHKGOS-HOGKFDNTSA-N	-1	0	492.503	5.600	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(F)cc2)o1	ZINC000102929103	569827632	/nfs/dbraw/zinc/82/76/32/569827632.db2.gz	BJYAUVNKQBGQKY-PGVNHDJNSA-N	-1	0	462.502	5.580	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000102931104	569828149	/nfs/dbraw/zinc/82/81/49/569828149.db2.gz	KRKWJQDEYYLQRX-WOOAAIBNSA-N	-1	0	466.971	5.946	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000102931323	569828343	/nfs/dbraw/zinc/82/83/43/569828343.db2.gz	LTGQCZWZQGBYNV-LCPUNJGISA-N	-1	0	486.377	5.379	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)o1	ZINC000102932091	569828584	/nfs/dbraw/zinc/82/85/84/569828584.db2.gz	DILJTONDDXDICD-PGVNHDJNSA-N	-1	0	489.509	5.349	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccccc3F)sc2c1	ZINC000102932137	569828743	/nfs/dbraw/zinc/82/87/43/569828743.db2.gz	ZMBBTEGIWOTXEM-JBCNATCCSA-N	-1	0	478.501	5.362	50	30		JKEARM
CCOC(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000103627137	569836757	/nfs/dbraw/zinc/83/67/57/569836757.db2.gz	RWMKMEMLJHMGER-BGABXYSRSA-N	-1	0	495.564	5.206	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000104105136	569841101	/nfs/dbraw/zinc/84/11/01/569841101.db2.gz	LFYLSCXJLMIIKK-JBCNATCCSA-N	-1	0	482.414	5.548	50	30		JKEARM
CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000104126053	569841701	/nfs/dbraw/zinc/84/17/01/569841701.db2.gz	DJGAHJPPCPWUMN-MOBKVPTQSA-N	-1	0	476.872	5.077	50	30		JKEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F	ZINC000104287388	569844706	/nfs/dbraw/zinc/84/47/06/569844706.db2.gz	VMMPWJUZMHCHIE-UHFFFAOYSA-N	-1	0	483.334	6.337	50	30		JKEARM
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000118918862	569863506	/nfs/dbraw/zinc/86/35/06/569863506.db2.gz	OAALXLVVEQAVAA-NLJIBFJMSA-N	-1	0	478.504	7.282	50	30	biogenic	JKEARM
COc1ccc(OC)c(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c1	ZINC000252462374	570081273	/nfs/dbraw/zinc/08/12/73/570081273.db2.gz	RVLYSVAMKLXNNU-UHFFFAOYSA-N	-1	0	483.553	5.046	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(C(=O)c2ccccc2)cc1	ZINC000252460848	570081278	/nfs/dbraw/zinc/08/12/78/570081278.db2.gz	IOXPDVPFVQXQOZ-UHFFFAOYSA-N	-1	0	499.983	5.885	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc(C(F)(F)F)c4)c3=O)n2)cc1	ZINC000252463103	570081438	/nfs/dbraw/zinc/08/14/38/570081438.db2.gz	YWNOBDGEOQZDSM-UHFFFAOYSA-N	-1	0	459.453	5.028	50	30		JKEARM
CC(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000252463037	570081444	/nfs/dbraw/zinc/08/14/44/570081444.db2.gz	YIDNRWIUOGRQPV-UHFFFAOYSA-N	-1	0	465.538	5.232	50	30		JKEARM
O=c1c(N=Nc2ccc(Oc3ccccc3)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000252462884	570081475	/nfs/dbraw/zinc/08/14/75/570081475.db2.gz	XBAVGYGYZRJKEK-UHFFFAOYSA-N	-1	0	477.480	5.606	50	30		JKEARM
COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)SC1=Nc1ccccc1	ZINC000252593788	570084247	/nfs/dbraw/zinc/08/42/47/570084247.db2.gz	BLYOIVXXTIAFFL-MALGGUPZSA-N	-1	0	482.945	5.549	50	30	in-vitro	JKEARM
COCCN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)SC1=Nc1ccccc1	ZINC000252596702	570084629	/nfs/dbraw/zinc/08/46/29/570084629.db2.gz	CLLUUYGGRXPHKX-HRCCQFLKSA-N	-1	0	488.565	5.214	50	30		JKEARM
Cc1ccccc1NC(=O)c1cc2ccccc2c(C=NN=c2[nH]c3ccccc3s2)c1[O-]	ZINC000252601425	570085138	/nfs/dbraw/zinc/08/51/38/570085138.db2.gz	FAKUPQWTCOSSNA-UHFFFAOYSA-N	-1	0	452.539	6.162	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=Nc1ccc(Cl)c(C(=O)[O-])c1	ZINC000252602695	570085269	/nfs/dbraw/zinc/08/52/69/570085269.db2.gz	FJJBXYXORIQWLQ-KXSRYFARSA-N	-1	0	483.889	5.440	50	30		JKEARM
Cc1ccc(N=C2S/C(=C/c3cc(Cl)cc(Cl)c3[O-])C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000252605169	570085494	/nfs/dbraw/zinc/08/54/94/570085494.db2.gz	GGXJTSSVDDDWAX-JXGGTYHWSA-N	-1	0	497.447	7.741	50	30		JKEARM
CCOc1c(Cl)cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Cl	ZINC000252605840	570085527	/nfs/dbraw/zinc/08/55/27/570085527.db2.gz	GNILFPJPRPJHCL-IJTBWSOMSA-N	-1	0	451.331	5.324	50	30		JKEARM
CC(C)(C)c1ccc(-c2nc3cc(N=Cc4cc(Cl)cc(Br)c4[O-])ccc3o2)cc1	ZINC000252608656	570085757	/nfs/dbraw/zinc/08/57/57/570085757.db2.gz	HMEOZYPDMPFSTG-UHFFFAOYSA-N	-1	0	483.793	7.664	50	30		JKEARM
Cc1ccc(SCc2[n-]n(-c3ccccc3)c(=O)c2N=Nc2ccccc2Br)cc1	ZINC000252608566	570085769	/nfs/dbraw/zinc/08/57/69/570085769.db2.gz	HLKQURYQYXEOIP-UHFFFAOYSA-N	-1	0	479.403	5.721	50	30		JKEARM
COc1ccc(CN=Nc2cc(C)nc(-c3cc(Br)cc(Br)c3[O-])n2)cc1	ZINC000252611899	570086131	/nfs/dbraw/zinc/08/61/31/570086131.db2.gz	IOCPQYSWWIHAJS-UHFFFAOYSA-N	-1	0	492.171	5.137	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc(C(F)(F)F)ccc4Cl)c3=O)n2)cc1	ZINC000252611540	570086133	/nfs/dbraw/zinc/08/61/33/570086133.db2.gz	IKMSEDVPKQNEIH-UHFFFAOYSA-N	-1	0	493.898	5.682	50	30		JKEARM
CC(=Nc1cc(Cl)ccc1O)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000252616804	570086677	/nfs/dbraw/zinc/08/66/77/570086677.db2.gz	KFQYFYCHGIKLOS-UHFFFAOYSA-N	-1	0	452.845	5.294	50	30		JKEARM
Cc1ccc(N=C2S/C(=C\c3ccccc3OCC(=O)[O-])C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000252617287	570086709	/nfs/dbraw/zinc/08/67/09/570086709.db2.gz	KPUGWNBHAKPKLZ-FSGBDAEFSA-N	-1	0	486.593	6.192	50	30		JKEARM
Cc1cccc(C)c1N=C1S/C(=C/c2ccc(OCC(=O)[O-])cc2)C(=O)N1c1c(C)cccc1C	ZINC000252620015	570087027	/nfs/dbraw/zinc/08/70/27/570087027.db2.gz	LVZKJPBNMPFPSB-NUZBDSGFSA-N	-1	0	486.593	6.192	50	30		JKEARM
CC(=Nc1ccc(Br)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000252621565	570087402	/nfs/dbraw/zinc/08/74/02/570087402.db2.gz	NBNNSVJFNNNVGO-UHFFFAOYSA-N	-1	0	481.297	5.697	50	30		JKEARM
COc1ccccc1N=C1S/C(=C/c2cn(CC(=O)[O-])c3ccccc23)C(=O)N1C1CCCCC1	ZINC000252623203	570087708	/nfs/dbraw/zinc/08/77/08/570087708.db2.gz	OMGRYKLZKSHUPJ-CQOMQMHKSA-N	-1	0	489.597	5.671	50	30		JKEARM
COCCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)SC1=Nc1ccccc1	ZINC000252624478	570088067	/nfs/dbraw/zinc/08/80/67/570088067.db2.gz	PONXSUPXPQRWOU-JKTGJUOXSA-N	-1	0	488.565	5.214	50	30		JKEARM
COc1ccc(-c2nc3ccccc3o2)cc1N=Cc1cc(Cl)cc(Br)c1[O-]	ZINC000252626359	570088389	/nfs/dbraw/zinc/08/83/89/570088389.db2.gz	RAVOGYGOMHJECJ-UHFFFAOYSA-N	-1	0	457.711	6.376	50	30		JKEARM
C(=NN=c1nc(NN=Cc2cccnc2)nc(N(c2ccccc2)c2ccccc2)[n-]1)c1cccnc1	ZINC000252627785	570088769	/nfs/dbraw/zinc/08/87/69/570088769.db2.gz	SBLDQGMLHLWUAJ-UHFFFAOYSA-N	-1	0	486.543	5.023	50	30		JKEARM
COc1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c1	ZINC000252628940	570089070	/nfs/dbraw/zinc/08/90/70/570089070.db2.gz	TVFYCBOVPFIEHU-UHFFFAOYSA-N	-1	0	453.527	5.038	50	30		JKEARM
COc1ccc(N=C2S/C(=C/c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)N2CC(C)C)cc1	ZINC000252642570	570090510	/nfs/dbraw/zinc/09/05/10/570090510.db2.gz	ZNZVMKSWIUWULK-CEOBFCBUSA-N	-1	0	474.966	5.072	50	30		JKEARM
CCOc1cc(Br)cc(C=Nc2ccc([O-])c(-c3nc4cc(C)ccc4o3)c2)c1O	ZINC000252643547	570090634	/nfs/dbraw/zinc/09/06/34/570090634.db2.gz	ZVRRVDUXORTIME-UHFFFAOYSA-N	-1	0	467.319	6.126	50	30		JKEARM
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C(CCC(=O)[O-])C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000257349084	570152644	/nfs/dbraw/zinc/15/26/44/570152644.db2.gz	LJPUGRPGGYXVTB-IDZOQSPOSA-N	-1	0	456.711	7.832	50	30		JKEARM
CCCCCCCCCNC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c([O-])cc(C)oc1=O	ZINC000263585317	570171030	/nfs/dbraw/zinc/17/10/30/570171030.db2.gz	HHBOXAHEULASAV-FQEVSTJZSA-N	-1	0	489.609	5.068	50	30	biogenic	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@H]12	ZINC000035464485	290669590	/nfs/dbraw/zinc/66/95/90/290669590.db2.gz	FIADIPXEFYWJQV-ODTAYCBISA-N	-1	0	470.694	6.269	50	30	biogenic,in-vitro	JKEARM
N#Cc1c(S[C@H](C(=O)[O-])c2ccccc2)nc(-c2cccs2)cc1-c1ccc(Cl)cc1	ZINC000001807353	194144188	/nfs/dbraw/zinc/14/41/88/194144188.db2.gz	HGZWCKAFRVXVHA-QFIPXVFZSA-N	-1	0	462.983	6.920	50	30		JKEARM
COc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C(=O)[O-])c3ccccc3)c2C#N)cc1	ZINC000001813617	194145209	/nfs/dbraw/zinc/14/52/09/194145209.db2.gz	IFMGTLTZCRHHQT-VWLOTQADSA-N	-1	0	452.535	6.214	50	30		JKEARM
O=C(Oc1ccc(/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1)c1ccc(Cl)cc1	ZINC000003146095	194231923	/nfs/dbraw/zinc/23/19/23/194231923.db2.gz	BUHDTLWXULWBSY-MUFRIFMGSA-N	-1	0	484.964	7.292	50	30		JKEARM
Cc1ccc2nc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3Cl)oc2c1	ZINC000003114263	194227469	/nfs/dbraw/zinc/22/74/69/194227469.db2.gz	RSSNCWVXXBLSFO-NSKAYECMSA-N	-1	0	470.312	7.091	50	30		JKEARM
Cc1c(Cl)c(C)c(/C=N/c2cccc(-c3nc4ccccc4s3)c2)c([O-])c1Br	ZINC000003114329	194227515	/nfs/dbraw/zinc/22/75/15/194227515.db2.gz	YQTINDIOVJIGMM-OPEKNORGSA-N	-1	0	471.807	7.452	50	30		JKEARM
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1	ZINC000003114244	194227527	/nfs/dbraw/zinc/22/75/27/194227527.db2.gz	BJUATRFGVASAEG-JQAMDZJQSA-N	-1	0	490.730	7.436	50	30		JKEARM
[O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1	ZINC000003115602	194227826	/nfs/dbraw/zinc/22/78/26/194227826.db2.gz	YYOANSIXROATKS-YCPBAFNGSA-N	-1	0	496.575	7.674	50	30		JKEARM
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000003635443	194345132	/nfs/dbraw/zinc/34/51/32/194345132.db2.gz	JDUQKFBKRCLHHF-UHFFFAOYSA-N	-1	0	488.536	5.491	50	30		JKEARM
CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)[O-])cc1	ZINC000003831462	194362277	/nfs/dbraw/zinc/36/22/77/194362277.db2.gz	GFWRVVCDTLRWPK-KPKJPENVSA-N	-1	0	450.531	5.736	50	30	aggregator,world	JKEARM
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000004619530	194392645	/nfs/dbraw/zinc/39/26/45/194392645.db2.gz	VUBGBKFJNQLYMN-VWLOTQADSA-N	-1	0	485.536	5.230	50	30		JKEARM
CCCCCCCCCCCC(=O)N(C(=O)c1ccccc1C(=O)[O-])c1ccc(C)cc1C	ZINC000008385861	194439433	/nfs/dbraw/zinc/43/94/33/194439433.db2.gz	AQKJTECAZXYNDW-UHFFFAOYSA-N	-1	0	451.607	7.096	50	30		JKEARM
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1Cl	ZINC000009635699	194838878	/nfs/dbraw/zinc/83/88/78/194838878.db2.gz	RGGUYKDAMCSHGE-UHFFFAOYSA-N	-1	0	486.008	5.509	50	30		JKEARM
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O	ZINC000009850683	194994673	/nfs/dbraw/zinc/99/46/73/194994673.db2.gz	GABOMDHXYRIFAQ-YDZHTSKRSA-N	-1	0	470.506	5.072	50	30		JKEARM
CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCc2ccc(C(=O)[O-])cc2)C2=C1CCCC2=O	ZINC000012629939	195062097	/nfs/dbraw/zinc/06/20/97/195062097.db2.gz	VRZYWTIXBZDIOK-UHFFFAOYSA-N	-1	0	491.971	5.660	50	30		JKEARM
CCc1ccc(N2C(=O)C(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)[N-]C2=S)cc1	ZINC000021486731	195302893	/nfs/dbraw/zinc/30/28/93/195302893.db2.gz	MCRPSUMBNYFEKH-MYYYXRDXSA-N	-1	0	490.588	5.795	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000096488903	130105788	/nfs/dbraw/zinc/10/57/88/130105788.db2.gz	WAJGMDFUYQUYHN-LKUDQCMESA-N	-1	0	499.270	5.029	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000102368565	130121603	/nfs/dbraw/zinc/12/16/03/130121603.db2.gz	KBBXLVCPZGZLMV-MRJHHRETSA-N	-1	0	487.339	5.703	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccc(Br)c2)no1	ZINC000102368954	130123215	/nfs/dbraw/zinc/12/32/15/130123215.db2.gz	NHKPSECZDOLUFN-MRJHHRETSA-N	-1	0	497.345	5.159	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1	ZINC000102374160	130124181	/nfs/dbraw/zinc/12/41/81/130124181.db2.gz	ROQMRNFDMAPCIA-JBCNATCCSA-N	-1	0	452.894	5.050	50	30		JKEARM
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c1[O-]	ZINC000102417232	130128746	/nfs/dbraw/zinc/12/87/46/130128746.db2.gz	PQCFYKVQPJXUIG-DHRITJCHSA-N	-1	0	461.430	5.067	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000102430567	130129875	/nfs/dbraw/zinc/12/98/75/130129875.db2.gz	YHEUAYNCMSURMU-NHFXJNLRSA-N	-1	0	475.551	5.327	50	30		JKEARM
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Oc3ccccc3)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102492136	130146173	/nfs/dbraw/zinc/14/61/73/130146173.db2.gz	NQHJHEACMBQKLI-CZNAVJSXSA-N	-1	0	496.950	6.149	50	30		JKEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000102494465	130148786	/nfs/dbraw/zinc/14/87/86/130148786.db2.gz	LARJTALPPCATPT-SBXHHDGASA-N	-1	0	486.568	6.494	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000102499102	130153200	/nfs/dbraw/zinc/15/32/00/130153200.db2.gz	REOLICKNHBERAG-JBCNATCCSA-N	-1	0	489.484	5.278	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Cl)c2)cc1Cl	ZINC000102506681	130160821	/nfs/dbraw/zinc/16/08/21/130160821.db2.gz	UADPDGNCEKLQJF-LFVOPCPISA-N	-1	0	489.380	5.702	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1	ZINC000102509295	130163450	/nfs/dbraw/zinc/16/34/50/130163450.db2.gz	GOWAMFQQNIDTJU-QOJBNDRUSA-N	-1	0	475.482	5.041	50	30		JKEARM
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1	ZINC000102513187	130166739	/nfs/dbraw/zinc/16/67/39/130166739.db2.gz	GOBQJVJYNWNIMG-IAMBOQNYSA-N	-1	0	490.537	5.150	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)sc2c1	ZINC000102513530	130167252	/nfs/dbraw/zinc/16/72/52/130167252.db2.gz	HRKIOVTWDILHCD-MRJHHRETSA-N	-1	0	494.931	5.724	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000102518563	130171456	/nfs/dbraw/zinc/17/14/56/130171456.db2.gz	QPWFRDYDGMFWPM-YDJIHCHBSA-N	-1	0	464.474	5.053	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(F)c2)C1=C([O-])c1cccs1	ZINC000102525885	130178459	/nfs/dbraw/zinc/17/84/59/130178459.db2.gz	RRCQHJXYQLCRFR-GHNGSUTGSA-N	-1	0	454.479	5.262	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)sc1C	ZINC000102531657	130184888	/nfs/dbraw/zinc/18/48/88/130184888.db2.gz	NJJYBCPBNXWNFW-SELCWUDQSA-N	-1	0	459.354	5.693	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1	ZINC000102542457	130198553	/nfs/dbraw/zinc/19/85/53/130198553.db2.gz	NYKZBYNLOMGAAH-JBCNATCCSA-N	-1	0	498.988	5.447	50	30		JKEARM
CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102542943	130198909	/nfs/dbraw/zinc/19/89/09/130198909.db2.gz	GYAOGXFEXIRJNW-ZHHPLPSFSA-N	-1	0	480.948	5.832	50	30		JKEARM
CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102561902	130209392	/nfs/dbraw/zinc/20/93/92/130209392.db2.gz	VZJCYIUUBWVNQL-HOGKFDNTSA-N	-1	0	450.491	5.080	50	30		JKEARM
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC	ZINC000102566166	130211963	/nfs/dbraw/zinc/21/19/63/130211963.db2.gz	CAMHAXWTGUFIHJ-ZHHPLPSFSA-N	-1	0	463.917	5.292	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1	ZINC000102587721	130217826	/nfs/dbraw/zinc/21/78/26/130217826.db2.gz	SATWKQMAYCMSLZ-YDJIHCHBSA-N	-1	0	457.835	5.985	50	30		JKEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1	ZINC000102591999	130218639	/nfs/dbraw/zinc/21/86/39/130218639.db2.gz	UTHNNXRLJCRVLR-CUJAVGSNSA-N	-1	0	487.364	5.400	50	30		JKEARM
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1	ZINC000102621396	130225660	/nfs/dbraw/zinc/22/56/60/130225660.db2.gz	CJNVVCCGQFGFCD-CBLITQMPSA-N	-1	0	460.555	5.216	50	30		JKEARM
CCCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000102690055	130237749	/nfs/dbraw/zinc/23/77/49/130237749.db2.gz	NWMKBFAUMJZZPP-ZHHPLPSFSA-N	-1	0	488.565	5.867	50	30		JKEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	ZINC000102691772	130238680	/nfs/dbraw/zinc/23/86/80/130238680.db2.gz	ZVHXAPAIBGDCNP-WOOAAIBNSA-N	-1	0	494.569	5.063	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)no1	ZINC000102715741	130262080	/nfs/dbraw/zinc/26/20/80/130262080.db2.gz	NPNPFXYJJZPTGN-SELCWUDQSA-N	-1	0	473.710	5.025	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102724724	130269438	/nfs/dbraw/zinc/26/94/38/130269438.db2.gz	WLKVNBKHMKSSKO-JBCNATCCSA-N	-1	0	452.894	5.052	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000102734014	130278206	/nfs/dbraw/zinc/27/82/06/130278206.db2.gz	ZOGCXAFHKWPURE-MRJHHRETSA-N	-1	0	452.894	5.052	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1	ZINC000102799025	130307371	/nfs/dbraw/zinc/30/73/71/130307371.db2.gz	SEIHMZDPRJYBQD-MOBKVPTQSA-N	-1	0	487.512	5.404	50	30		JKEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000102800174	130309486	/nfs/dbraw/zinc/30/94/86/130309486.db2.gz	UGAQPHLDQMVISM-UYTDBDHRSA-N	-1	0	475.751	5.185	50	30		JKEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1	ZINC000102857620	130327219	/nfs/dbraw/zinc/32/72/19/130327219.db2.gz	LGZXIBXIHUTULI-MOBKVPTQSA-N	-1	0	490.512	5.079	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000102860971	130332050	/nfs/dbraw/zinc/33/20/50/130332050.db2.gz	PEOJCBJDDWQPDV-LFVOPCPISA-N	-1	0	450.516	5.432	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102862331	130334432	/nfs/dbraw/zinc/33/44/32/130334432.db2.gz	AWLSWURGSZHBDC-MRJHHRETSA-N	-1	0	476.941	5.585	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102865683	130338158	/nfs/dbraw/zinc/33/81/58/130338158.db2.gz	BTVAOMGLNUGRHS-SELCWUDQSA-N	-1	0	475.353	5.475	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccccc2)C1=C([O-])c1ccco1	ZINC000102865888	130338852	/nfs/dbraw/zinc/33/88/52/130338852.db2.gz	DLWGMUGENFUQFV-WOOAAIBNSA-N	-1	0	475.551	5.050	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(F)cc1	ZINC000102872275	130343732	/nfs/dbraw/zinc/34/37/32/130343732.db2.gz	ZQZPORPNIJGBIW-NHFXJNLRSA-N	-1	0	482.895	5.854	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1	ZINC000102872796	130344278	/nfs/dbraw/zinc/34/42/78/130344278.db2.gz	AHTFOOFCXBAYSR-HOGKFDNTSA-N	-1	0	456.523	5.240	50	30		JKEARM
CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102875423	130347715	/nfs/dbraw/zinc/34/77/15/130347715.db2.gz	MMFFFBPVZRFRQZ-HOGKFDNTSA-N	-1	0	481.335	5.578	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000102878879	130353424	/nfs/dbraw/zinc/35/34/24/130353424.db2.gz	KCWGEUAGOKPGEI-LFVOPCPISA-N	-1	0	466.902	5.178	50	30		JKEARM
CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102881654	130358729	/nfs/dbraw/zinc/35/87/29/130358729.db2.gz	LBKRDABKPPGKRB-ZHHPLPSFSA-N	-1	0	464.493	5.317	50	30		JKEARM
CCCOc1cccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102881923	130359266	/nfs/dbraw/zinc/35/92/66/130359266.db2.gz	ZZGWXSUNZWHFTF-MRJHHRETSA-N	-1	0	497.345	5.161	50	30		JKEARM
CC(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000008397654	518342955	/nfs/dbraw/zinc/34/29/55/518342955.db2.gz	YIDNRWIUOGRQPV-RMLRFSFXSA-N	-1	0	465.538	5.232	50	30		JKEARM
CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009014872	518343427	/nfs/dbraw/zinc/34/34/27/518343427.db2.gz	HJNQGBJJINYZNF-JOCHJYFZSA-N	-1	0	476.872	5.234	50	30		JKEARM
CC(=Nc1cc(Cl)ccc1Cl)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1	ZINC000009360378	518471772	/nfs/dbraw/zinc/47/17/72/518471772.db2.gz	SXDWVJZRGXJHCU-VULFUBBASA-N	-1	0	467.312	6.188	50	30		JKEARM
C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(F)cc1	ZINC000015082746	519006013	/nfs/dbraw/zinc/00/60/13/519006013.db2.gz	CJZVMVFIKHGOBF-INIZCTEOSA-N	-1	0	453.491	5.300	50	30		JKEARM
C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009461226	519041240	/nfs/dbraw/zinc/04/12/40/519041240.db2.gz	BFGUVXDKYAOOGL-OAQYLSRUSA-N	-1	0	495.329	5.093	50	30		JKEARM
C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000009373756	519057717	/nfs/dbraw/zinc/05/77/17/519057717.db2.gz	UWBJXZZQBFUSGB-OAQYLSRUSA-N	-1	0	495.329	5.093	50	30		JKEARM
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCc1ccccc1	ZINC000016265309	519124125	/nfs/dbraw/zinc/12/41/25/519124125.db2.gz	AAAQKSOQJMUHFH-LFVJCYFKSA-N	-1	0	498.535	5.605	50	30		JKEARM
CCCCCCCCCC(=O)N1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000017527435	519974746	/nfs/dbraw/zinc/97/47/46/519974746.db2.gz	DEHHKECHTXSQBZ-QHCPKHFHSA-N	-1	0	479.577	5.208	50	30		JKEARM
CCCCCCCCCCCCCCCCOC[C@@H](COCC(F)(F)F)O[P@@](=O)([O-])OC	ZINC000033359999	520000837	/nfs/dbraw/zinc/00/08/37/520000837.db2.gz	XPTFBVFCGHXMRK-NRFANRHFSA-N	-1	0	492.556	7.195	50	30	in-vitro	JKEARM
CCCCCCCCCCCCCCCCn1c(SCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000008398533	520003365	/nfs/dbraw/zinc/00/33/65/520003365.db2.gz	IZXBFWKMUQCMCI-UHFFFAOYSA-N	-1	0	480.675	5.081	50	30		JKEARM
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000004095975	520240298	/nfs/dbraw/zinc/24/02/98/520240298.db2.gz	QGWDYPREORDRIT-LPXJIFNVSA-N	-1	0	468.678	6.621	50	30	biogenic,in-vitro	JKEARM
CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000009411359	520258309	/nfs/dbraw/zinc/25/83/09/520258309.db2.gz	XGCGUXPBAZEMKX-QFIPXVFZSA-N	-1	0	450.491	5.236	50	30		JKEARM
CCCCN1C(=O)[C@@]([N-]c2nc3ccccc3s2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	ZINC000020069638	520562298	/nfs/dbraw/zinc/56/22/98/520562298.db2.gz	LWUYKWPZUBGPPA-OAQYLSRUSA-N	-1	0	451.514	5.295	50	30		JKEARM
CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C[C@@H](C)CC)C2=O)ccc1OCC(=O)[O-]	ZINC000009057180	520624747	/nfs/dbraw/zinc/62/47/47/520624747.db2.gz	NIULUWVUZNHSFC-OHRJDCBXSA-N	-1	0	468.575	5.199	50	30		JKEARM
CCC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Cl)c4[O-])cc3)nc2c1	ZINC000003083643	520676301	/nfs/dbraw/zinc/67/63/01/520676301.db2.gz	TWYKNRUXUPMFIA-LYIFJOSZSA-N	-1	0	453.369	8.161	50	30		JKEARM
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000016426700	520778378	/nfs/dbraw/zinc/77/83/78/520778378.db2.gz	RXRYAOOHVJUQOQ-SHACYNPGSA-N	-1	0	477.542	5.740	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	ZINC000009057739	520884221	/nfs/dbraw/zinc/88/42/21/520884221.db2.gz	JYAKOPBUDXSJNY-DEOSSOPVSA-N	-1	0	498.560	6.117	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N	ZINC000012285129	520896708	/nfs/dbraw/zinc/89/67/08/520896708.db2.gz	URNZCJCKIPIAAL-LEWJYISDSA-N	-1	0	490.386	5.358	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1c(C)cc(C)cc1C	ZINC000012275850	520897097	/nfs/dbraw/zinc/89/70/97/520897097.db2.gz	FMXQEFDBJJTBET-QOMWVZHYSA-N	-1	0	482.407	5.688	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cc(C(F)(F)F)ccc1Cl	ZINC000009434609	520897567	/nfs/dbraw/zinc/89/75/67/520897567.db2.gz	RUPSJRRVYSZRCZ-MTDXEUNCSA-N	-1	0	477.899	5.981	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(N=Nc2ccccc2)cc1	ZINC000013899094	520898483	/nfs/dbraw/zinc/89/84/83/520898483.db2.gz	XANKVLYTOMISDR-AKQYSDFVSA-N	-1	0	499.987	7.070	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000012403918	520898820	/nfs/dbraw/zinc/89/88/20/520898820.db2.gz	VQAISQJVSMYRBA-ULJHMMPZSA-N	-1	0	475.317	5.216	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1	ZINC000009042065	521269801	/nfs/dbraw/zinc/26/98/01/521269801.db2.gz	YAXHDTPJTDNMLF-NRFANRHFSA-N	-1	0	492.578	5.548	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(OC)cc3)sc2c1	ZINC000009339543	521300685	/nfs/dbraw/zinc/30/06/85/521300685.db2.gz	QIAITLUVOJBTFD-NRFANRHFSA-N	-1	0	492.578	5.548	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1	ZINC000009233016	521301452	/nfs/dbraw/zinc/30/14/52/521301452.db2.gz	WVHALGIAOKSOOR-FQEVSTJZSA-N	-1	0	480.542	5.679	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3OC)sc2c1	ZINC000009270736	521301512	/nfs/dbraw/zinc/30/15/12/521301512.db2.gz	ZLZPLSUGNJFRFZ-NRFANRHFSA-N	-1	0	476.510	5.080	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(F)c3)sc2c1	ZINC000009274259	521301699	/nfs/dbraw/zinc/30/16/99/521301699.db2.gz	WVHALGIAOKSOOR-HXUWFJFHSA-N	-1	0	480.542	5.679	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(C)cc3)sc2c1	ZINC000009241037	521301806	/nfs/dbraw/zinc/30/18/06/521301806.db2.gz	SAFUSHSFFITOAV-NRFANRHFSA-N	-1	0	460.511	5.379	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1	ZINC000009089032	521481151	/nfs/dbraw/zinc/48/11/51/521481151.db2.gz	RNJBIAFCLCRYJK-JOCHJYFZSA-N	-1	0	479.891	5.439	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2ccc(C)cc2)nc1C	ZINC000016730271	521611003	/nfs/dbraw/zinc/61/10/03/521611003.db2.gz	KSTNFWLUZKMYAC-FQEVSTJZSA-N	-1	0	494.544	5.167	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	ZINC000009271557	521611213	/nfs/dbraw/zinc/61/12/13/521611213.db2.gz	UJWZGLKEPRSCEB-LJQANCHMSA-N	-1	0	494.569	5.302	50	30		JKEARM
CCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2c1[N-]N=C(C#N)C#N	ZINC000013750255	521618608	/nfs/dbraw/zinc/61/86/08/521618608.db2.gz	YYADBKGNYMMYGH-UHFFFAOYSA-N	-1	0	485.956	6.275	50	30		JKEARM
COc1cc(-c2n[n-]c(=S)n2N=Cc2c3ccccc3cc3ccccc32)cc(OC)c1OC	ZINC000009358278	521899577	/nfs/dbraw/zinc/89/95/77/521899577.db2.gz	LBGDFQCYVXQPCU-JFLMPSFJSA-N	-1	0	470.554	5.822	50	30		JKEARM
COc1cc(/C=C2/S/C(=N\c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000015225771	521951602	/nfs/dbraw/zinc/95/16/02/521951602.db2.gz	GQKQUZSFRXMSIC-ZVHZXABRSA-N	-1	0	488.565	5.481	50	30		JKEARM
COc1cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)ccc1OCC(=O)[O-]	ZINC000015018364	521970855	/nfs/dbraw/zinc/97/08/55/521970855.db2.gz	BIZVJNIGJORIQU-RFPIQIMSSA-N	-1	0	488.565	5.584	50	30		JKEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009008592	522162424	/nfs/dbraw/zinc/16/24/24/522162424.db2.gz	COZQRAMBOIAJOC-OAQYLSRUSA-N	-1	0	488.496	5.005	50	30		JKEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000009072892	522174319	/nfs/dbraw/zinc/17/43/19/522174319.db2.gz	PAKURGKVVFYJEI-IBGZPJMESA-N	-1	0	494.525	5.066	50	30		JKEARM
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000012447690	522933065	/nfs/dbraw/zinc/93/30/65/522933065.db2.gz	AMKBJFQNGDZPIJ-QLXKLKPCSA-N	-1	0	471.513	5.597	50	30		JKEARM
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1[O-]	ZINC000012447692	522964700	/nfs/dbraw/zinc/96/47/00/522964700.db2.gz	AMKBJFQNGDZPIJ-MRDQGFSESA-N	-1	0	471.513	5.597	50	30		JKEARM
COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(OCc3ccccc3)c2)cc1OC	ZINC000002293473	523173564	/nfs/dbraw/zinc/17/35/64/523173564.db2.gz	SYIBPQAXISVJCS-CVKSISIWSA-N	-1	0	476.558	5.095	50	30		JKEARM
COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1C(=O)[O-]	ZINC000016677419	523426337	/nfs/dbraw/zinc/42/63/37/523426337.db2.gz	RDQRJHQROQUVBL-WTTGCPTKSA-N	-1	0	458.539	5.066	50	30		JKEARM
COc1ccc(CN=Nc2cc(C)nc(-c3cc(Br)cc(Br)c3[O-])n2)cc1	ZINC000008444951	523444406	/nfs/dbraw/zinc/44/44/06/523444406.db2.gz	IOCPQYSWWIHAJS-LSHDLFTRSA-N	-1	0	492.171	5.137	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000009271519	523567539	/nfs/dbraw/zinc/56/75/39/523567539.db2.gz	PRACPJVOBGPCCH-OAQYLSRUSA-N	-1	0	478.476	5.366	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1Cl	ZINC000009186450	523567865	/nfs/dbraw/zinc/56/78/65/523567865.db2.gz	WFNANJBTBUFGPE-HXUWFJFHSA-N	-1	0	455.297	5.180	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000016732189	523568320	/nfs/dbraw/zinc/56/83/20/523568320.db2.gz	OBKJGMRVGKCWHI-LJQANCHMSA-N	-1	0	482.945	5.099	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1Cl	ZINC000009235444	523568968	/nfs/dbraw/zinc/56/89/68/523568968.db2.gz	LBYMRJOZKQKOJD-IBGZPJMESA-N	-1	0	472.925	5.344	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2F)cc1	ZINC000009271629	523572191	/nfs/dbraw/zinc/57/21/91/523572191.db2.gz	ZIHBDKKWLPBFLB-NRFANRHFSA-N	-1	0	478.476	5.366	50	30		JKEARM
COc1ccc(C)cc1NC(=O)[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)c1ccccc1	ZINC000024754789	523839264	/nfs/dbraw/zinc/83/92/64/523839264.db2.gz	SAOXNIHGPWXBBQ-XMMPIXPASA-N	-1	0	482.565	5.098	50	30		JKEARM
CCc1ccc(/N=C2\S/C(=C\c3ccccc3OCC(=O)[O-])C(=O)N2c2ccc(CC)cc2)cc1	ZINC000015018360	523876147	/nfs/dbraw/zinc/87/61/47/523876147.db2.gz	INTSFZOJBLXHRE-HZPABMAHSA-N	-1	0	486.593	6.083	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000009508015	524059987	/nfs/dbraw/zinc/05/99/87/524059987.db2.gz	PBXWSNHBHZXCBW-OAQYLSRUSA-N	-1	0	489.509	5.451	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C)o3)sc2c1	ZINC000009461369	524060252	/nfs/dbraw/zinc/06/02/52/524060252.db2.gz	UKTDVTISQBTRSB-OAQYLSRUSA-N	-1	0	478.957	6.196	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(OC)c3)sc2c1	ZINC000013549018	524060345	/nfs/dbraw/zinc/06/03/45/524060345.db2.gz	WHQSBGJRJMAKAH-OAQYLSRUSA-N	-1	0	460.511	5.243	50	30		JKEARM
CCc1ccc2oc(-c3cc(/N=C\c4cc(C)cc(Br)c4O)ccc3[O-])nc2c1	ZINC000015134326	524061086	/nfs/dbraw/zinc/06/10/86/524061086.db2.gz	IPQMHNGTXRNBEM-ROTLSHHCSA-N	-1	0	451.320	6.290	50	30		JKEARM
Cc1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3C)nc2c1	ZINC000001883300	524085896	/nfs/dbraw/zinc/08/58/96/524085896.db2.gz	ZWIWIVWWWHFIPK-BHGWPJFGSA-N	-1	0	466.291	6.239	50	30		JKEARM
Cc1ccc2sc(-c3ccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])cc3)nc2c1	ZINC000003113026	524097898	/nfs/dbraw/zinc/09/78/98/524097898.db2.gz	GERVJEFLPIIOKP-FOKLQQMPSA-N	-1	0	468.332	6.399	50	30		JKEARM
COc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1	ZINC000009173054	524112613	/nfs/dbraw/zinc/11/26/13/524112613.db2.gz	QBHRDVKFXMTVCG-OAQYLSRUSA-N	-1	0	478.476	5.366	50	30		JKEARM
COc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1	ZINC000012275705	524534304	/nfs/dbraw/zinc/53/43/04/524534304.db2.gz	BUGLJYIZAZHEKU-NFFVHWSESA-N	-1	0	453.527	5.038	50	30		JKEARM
Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccco3)s2)cc1	ZINC000009349829	524649468	/nfs/dbraw/zinc/64/94/68/524649468.db2.gz	NWEOFUIDTUVTRC-GOSISDBHSA-N	-1	0	479.539	5.108	50	30		JKEARM
Cc1ccc(Cl)cc1N=Nc1c(=O)n(-c2nc(C(C)(C)C)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1	ZINC000012462348	524729300	/nfs/dbraw/zinc/72/93/00/524729300.db2.gz	DCLGYAJPLUKSNH-NHFJDJAPSA-N	-1	0	496.980	5.530	50	30		JKEARM
COc1ccccc1[C@@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000009046766	524746942	/nfs/dbraw/zinc/74/69/42/524746942.db2.gz	CNXAQKRSJVRODJ-LJQANCHMSA-N	-1	0	466.515	5.288	50	30		JKEARM
COc1ccccc1[C@H]1C(=C([O-])c2ccc(C)o2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000009008723	524803089	/nfs/dbraw/zinc/80/30/89/524803089.db2.gz	RWPTURWXFFTRHI-FQEVSTJZSA-N	-1	0	464.474	5.128	50	30		JKEARM
Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c(C)c1	ZINC000012275870	524913766	/nfs/dbraw/zinc/91/37/66/524913766.db2.gz	RLNFTZUDJDFPDB-OLFWJLLRSA-N	-1	0	496.552	5.554	50	30		JKEARM
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000009374256	524917778	/nfs/dbraw/zinc/91/77/78/524917778.db2.gz	FDZBRJMILXYREM-NRFANRHFSA-N	-1	0	482.761	6.194	50	30		JKEARM
C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Br)c3)ccc2O1	ZINC000009331791	524978368	/nfs/dbraw/zinc/97/83/68/524978368.db2.gz	GLSDZWJNAITYHF-HXPMCKFVSA-N	-1	0	497.370	5.012	50	30		JKEARM
Cc1ccccc1-c1nc2cc(/N=C/c3cc(Br)cc(Br)c3[O-])ccc2o1	ZINC000003083342	525012013	/nfs/dbraw/zinc/01/20/13/525012013.db2.gz	UMRGCPKIMULKCC-BHGWPJFGSA-N	-1	0	486.163	6.784	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1	ZINC000009425058	525049943	/nfs/dbraw/zinc/04/99/43/525049943.db2.gz	BQCWLRFOZXFAGM-SFHVURJKSA-N	-1	0	463.704	5.726	50	30		JKEARM
Cc1cc(O)c(C(C)C)cc1/C(c1ccccc1S(=O)(=O)[O-])=C1/C=C(C(C)C)C(=O)C=C1C	ZINC000012358628	525309375	/nfs/dbraw/zinc/30/93/75/525309375.db2.gz	KCQJYHASKWHRMM-VYIQYICTSA-N	-1	0	466.599	5.984	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1	ZINC000009174813	525668259	/nfs/dbraw/zinc/66/82/59/525668259.db2.gz	YCJXRLQGQMHKCK-OAQYLSRUSA-N	-1	0	476.941	5.741	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000009008445	525670624	/nfs/dbraw/zinc/67/06/24/525670624.db2.gz	UEFQFKFXGQHQKK-IBGZPJMESA-N	-1	0	482.970	5.803	50	30		JKEARM
COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000009046300	525670966	/nfs/dbraw/zinc/67/09/66/525670966.db2.gz	PFLMVMKGNJMMGO-OAQYLSRUSA-N	-1	0	494.931	5.880	50	30		JKEARM
Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(Cl)c(Cl)c3)nc2c(C)c1	ZINC000009334047	525697674	/nfs/dbraw/zinc/69/76/74/525697674.db2.gz	KCZVQGXUYHSSAH-HXUWFJFHSA-N	-1	0	499.375	6.596	50	30		JKEARM
Cc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(C(C)C)s2)cc1	ZINC000016805211	525789716	/nfs/dbraw/zinc/78/97/16/525789716.db2.gz	VTFKJQFZQWVRBQ-GOSISDBHSA-N	-1	0	453.951	5.406	50	30		JKEARM
Cc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3o2)cc1C	ZINC000003086410	525822401	/nfs/dbraw/zinc/82/24/01/525822401.db2.gz	KCWCEVLKGJJOSX-BHGWPJFGSA-N	-1	0	466.291	6.239	50	30		JKEARM
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000009272902	526026874	/nfs/dbraw/zinc/02/68/74/526026874.db2.gz	GIHZSGQKHCEXAN-OAQYLSRUSA-N	-1	0	492.325	5.239	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2F)cc1	ZINC000009089315	526028492	/nfs/dbraw/zinc/02/84/92/526028492.db2.gz	FBLGYGCUYQJUFI-NRFANRHFSA-N	-1	0	455.407	5.936	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009008598	526029062	/nfs/dbraw/zinc/02/90/62/526029062.db2.gz	BEAQVFBPLAAMCD-NRFANRHFSA-N	-1	0	482.414	5.705	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@H]2c2ccco2)o1	ZINC000009460853	526029915	/nfs/dbraw/zinc/02/99/15/526029915.db2.gz	MZWYKYZAUVSLHV-IBGZPJMESA-N	-1	0	493.566	5.416	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000009042445	526031269	/nfs/dbraw/zinc/03/12/69/526031269.db2.gz	JYTLXTUVOOSTOV-NRFANRHFSA-N	-1	0	495.387	6.694	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2ccco2)o1	ZINC000009359197	526031346	/nfs/dbraw/zinc/03/13/46/526031346.db2.gz	MOYOAIJLHVXENO-GOSISDBHSA-N	-1	0	479.539	5.108	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)o1	ZINC000009045244	526032089	/nfs/dbraw/zinc/03/20/89/526032089.db2.gz	SSRCBBYFBFMMIW-IBGZPJMESA-N	-1	0	479.445	5.028	50	30		JKEARM
Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000033348846	526090322	/nfs/dbraw/zinc/09/03/22/526090322.db2.gz	PWOZTBKJWASBOC-JLYGMLMHSA-N	-1	0	485.609	6.339	50	30		JKEARM
C[C@@H](c1ccccc1)n1c([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3nc21	ZINC000006101788	526098991	/nfs/dbraw/zinc/09/89/91/526098991.db2.gz	XTSZGSAVOMSPEE-INIZCTEOSA-N	-1	0	487.972	5.520	50	30		JKEARM
C[C@H](c1ccccc1)n1c([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3nc21	ZINC000006101789	526108846	/nfs/dbraw/zinc/10/88/46/526108846.db2.gz	XTSZGSAVOMSPEE-MRXNPFEDSA-N	-1	0	487.972	5.520	50	30		JKEARM
Cc1ccc2nc(-c3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3[O-])oc2c1	ZINC000003112985	526239770	/nfs/dbraw/zinc/23/97/70/526239770.db2.gz	BATLQHXCIBYIPW-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
Cc1ccc2[nH]c(-c3cc(N=Cc4cc(Cl)cc(Br)c4[O-])ccc3O)nc2c1	ZINC000015134763	526240264	/nfs/dbraw/zinc/24/02/64/526240264.db2.gz	OUPXXTNQQAGLDT-YSURURNPSA-N	-1	0	456.727	6.116	50	30		JKEARM
Cc1ccc2[nH]c(-c3cc(N=Cc4cc(Br)cc(Cl)c4[O-])ccc3O)nc2c1	ZINC000015135042	526240328	/nfs/dbraw/zinc/24/03/28/526240328.db2.gz	GGEANYDVTYGXEQ-YSURURNPSA-N	-1	0	456.727	6.116	50	30		JKEARM
Cc1ccc2nc(-c3ccc(/N=C/c4cc(Br)cc(Cl)c4[O-])cc3)sc2c1	ZINC000003066597	526241182	/nfs/dbraw/zinc/24/11/82/526241182.db2.gz	YRUFJOLCLLBCST-BHGWPJFGSA-N	-1	0	457.780	7.144	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000009008277	526251872	/nfs/dbraw/zinc/25/18/72/526251872.db2.gz	FHFKKAMKYRFHEZ-LJQANCHMSA-N	-1	0	477.523	5.357	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccccc3F)sc2c1	ZINC000009275062	526252106	/nfs/dbraw/zinc/25/21/06/526252106.db2.gz	DWKGFQGXOKUNHS-OAQYLSRUSA-N	-1	0	462.477	5.666	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(Br)c3)sc2c1	ZINC000009073664	526252229	/nfs/dbraw/zinc/25/22/29/526252229.db2.gz	GQIXTXAGPAGDLJ-LJQANCHMSA-N	-1	0	495.354	5.743	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000009044994	526252669	/nfs/dbraw/zinc/25/26/69/526252669.db2.gz	RDEFPRIVWJNNKG-LJQANCHMSA-N	-1	0	466.971	6.103	50	30		JKEARM
O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009123614	526269029	/nfs/dbraw/zinc/26/90/29/526269029.db2.gz	QVDBEEXDJJTRFW-LJQANCHMSA-N	-1	0	469.722	5.280	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000009271703	526269752	/nfs/dbraw/zinc/26/97/52/526269752.db2.gz	MRBIVWJLILBAKI-HXUWFJFHSA-N	-1	0	468.387	5.397	50	30		JKEARM
O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000009088717	526269788	/nfs/dbraw/zinc/26/97/88/526269788.db2.gz	HULFCYOWNIPCEB-FQEVSTJZSA-N	-1	0	479.286	5.140	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000009370549	526269903	/nfs/dbraw/zinc/26/99/03/526269903.db2.gz	KQHHCHLZAOGSKI-FQEVSTJZSA-N	-1	0	486.377	5.536	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccccc1	ZINC000009271276	526270077	/nfs/dbraw/zinc/27/00/77/526270077.db2.gz	XCEYMPALRUCDDU-HXUWFJFHSA-N	-1	0	464.905	5.872	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1	ZINC000009236295	526270254	/nfs/dbraw/zinc/27/02/54/526270254.db2.gz	JKFOMBCLFBBXQB-HXUWFJFHSA-N	-1	0	475.825	6.281	50	30		JKEARM
O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000009013672	526270524	/nfs/dbraw/zinc/27/05/24/526270524.db2.gz	HTZHNPQQIUMXQJ-HXUWFJFHSA-N	-1	0	479.286	5.140	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000009271702	526270689	/nfs/dbraw/zinc/27/06/89/526270689.db2.gz	MRBIVWJLILBAKI-FQEVSTJZSA-N	-1	0	468.387	5.397	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccc(F)cc1	ZINC000009375215	526270922	/nfs/dbraw/zinc/27/09/22/526270922.db2.gz	SQJCBPIVPJKIOO-NRFANRHFSA-N	-1	0	492.459	5.086	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2cccs2)C1=C([O-])c1ccccc1	ZINC000009356946	526272457	/nfs/dbraw/zinc/27/24/57/526272457.db2.gz	RQACLRBIPJVCTE-LJQANCHMSA-N	-1	0	491.619	5.675	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/N=C/c1ccc(Br)cc1	ZINC000009948936	526322237	/nfs/dbraw/zinc/32/22/37/526322237.db2.gz	WZKZIZSVZPPJFL-NDILIQOGSA-N	-1	0	460.951	5.133	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)c2ccc(N=NC=C3CSc4ccc(Cl)cc4C3Cl)nc12	ZINC000033090798	526323687	/nfs/dbraw/zinc/32/36/87/526323687.db2.gz	TWDGTJXFIZUWKI-VAPIAZESSA-N	-1	0	471.196	7.054	50	30		JKEARM
[O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1	ZINC000003066595	526325176	/nfs/dbraw/zinc/32/51/76/526325176.db2.gz	BRTRGUKETMCKRM-YCPBAFNGSA-N	-1	0	496.575	7.674	50	30		JKEARM
[O-]c1cc(/N=C/c2cc(I)ccc2O)ccc1-c1nc2ccccc2s1	ZINC000003092445	526351692	/nfs/dbraw/zinc/35/16/92/526351692.db2.gz	LOVNZIYSOGTFNJ-SSDVNMTOSA-N	-1	0	472.307	5.730	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@H]2c2ccc(Br)cc2)s1	ZINC000006143481	526354699	/nfs/dbraw/zinc/35/46/99/526354699.db2.gz	XWQVTQNCNHSGAN-GOSISDBHSA-N	-1	0	484.375	5.009	50	30		JKEARM
O=C([O-])c1ccc(COc2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)cc2)cc1	ZINC000003262911	526368423	/nfs/dbraw/zinc/36/84/23/526368423.db2.gz	BHLWPXDYPYNKJS-NDENLUEZSA-N	-1	0	499.375	6.162	50	30		JKEARM
O=C([O-])c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(c4ccccc4)C3=O)o2)c1	ZINC000007017210	526387271	/nfs/dbraw/zinc/38/72/71/526387271.db2.gz	UNKOTLVVPGXMCS-NQTPETEBSA-N	-1	0	466.518	6.453	50	30		JKEARM
O=C([O-])c1ccccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)o1	ZINC000009304655	526395053	/nfs/dbraw/zinc/39/50/53/526395053.db2.gz	CUZYQIPEPDHBAI-HZPABMAHSA-N	-1	0	480.545	6.449	50	30		JKEARM
O=C([O-])c1ccccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1	ZINC000016676121	526395155	/nfs/dbraw/zinc/39/51/55/526395155.db2.gz	BCLVEGYJPRNPAM-NKXCCORXSA-N	-1	0	466.518	6.453	50	30		JKEARM
O=C([O-])c1ccccc1-c1ccc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)o1	ZINC000001005161	526395855	/nfs/dbraw/zinc/39/58/55/526395855.db2.gz	OTMSBYYZDVIXIM-WOJGMQOQSA-N	-1	0	469.316	5.299	50	30		JKEARM
N#Cc1c(-c2ccco2)oc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)c1-c1ccc(C#N)cc1	ZINC000008616652	526516870	/nfs/dbraw/zinc/51/68/70/526516870.db2.gz	RIHOVZTWERTSEO-UHFFFAOYSA-N	-1	0	492.900	5.114	50	30		JKEARM
Cc1nc(C)c(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)[C@@H]2c2cccs2)s1	ZINC000016319851	526689801	/nfs/dbraw/zinc/68/98/01/526689801.db2.gz	YSGDJOUTLOZHEP-MRXNPFEDSA-N	-1	0	488.015	5.867	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccco1	ZINC000009123678	526823699	/nfs/dbraw/zinc/82/36/99/526823699.db2.gz	HKKWGSGXLANLIY-SFHVURJKSA-N	-1	0	454.866	5.465	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccco1	ZINC000009328491	526824161	/nfs/dbraw/zinc/82/41/61/526824161.db2.gz	LUUFWUHQUXDDQS-LJQANCHMSA-N	-1	0	493.541	5.345	50	30		JKEARM
O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H](c2cccs2)C1=C([O-])c1ccco1	ZINC000016742349	526824189	/nfs/dbraw/zinc/82/41/89/526824189.db2.gz	FKKFHDSMPVDZHP-KRWDZBQOSA-N	-1	0	499.570	5.407	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccco1	ZINC000009066596	526824988	/nfs/dbraw/zinc/82/49/88/526824988.db2.gz	QDJLMTYHBATSHD-SFHVURJKSA-N	-1	0	454.866	5.465	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2F)C1=C([O-])c1cccs1	ZINC000009340010	526833585	/nfs/dbraw/zinc/83/35/85/526833585.db2.gz	MWYMRYFPLARYQZ-GOSISDBHSA-N	-1	0	454.479	5.419	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1cccs1	ZINC000009353322	526834167	/nfs/dbraw/zinc/83/41/67/526834167.db2.gz	WNJSPXHCVBTRFX-SFHVURJKSA-N	-1	0	481.486	5.188	50	30		JKEARM
Cc1sc(-c2nc(-c3ccc(Cl)cc3)no2)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1	ZINC000046141331	526864390	/nfs/dbraw/zinc/86/43/90/526864390.db2.gz	IPKHHEGSZGBBRQ-UHFFFAOYSA-N	-1	0	456.936	5.099	50	30		JKEARM
O=C1/C(=C/c2cc(Cl)cc(Br)c2[O-])S/C(=N\c2ccccc2)N1c1ccccc1	ZINC000015015544	526938722	/nfs/dbraw/zinc/93/87/22/526938722.db2.gz	QCNAGVGULGKBBF-TVNBHEQGSA-N	-1	0	485.790	6.617	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000008925906	526948184	/nfs/dbraw/zinc/94/81/84/526948184.db2.gz	WAJGMDFUYQUYHN-QQTULTPQSA-N	-1	0	499.270	5.029	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Br)cc2)sc1C	ZINC000009271307	526960937	/nfs/dbraw/zinc/96/09/37/526960937.db2.gz	PQMWHQVDMQCXHM-INIZCTEOSA-N	-1	0	475.389	5.367	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C	ZINC000009339607	526961018	/nfs/dbraw/zinc/96/10/18/526961018.db2.gz	YFDXDSURVGCAPP-SFHVURJKSA-N	-1	0	469.906	5.104	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Br)c2)sc1C	ZINC000009240371	526961139	/nfs/dbraw/zinc/96/11/39/526961139.db2.gz	FKXJQQZWPYOAAD-MRXNPFEDSA-N	-1	0	475.389	5.367	50	30		JKEARM
O=C1c2ccc([O-])c(CN3CCN(c4ccccn4)CC3)c2O/C1=C/c1ccc(-c2ccccc2)cc1	ZINC000041585914	527123165	/nfs/dbraw/zinc/12/31/65/527123165.db2.gz	MURZMZAICZSBPI-VFCFBJKWSA-N	-1	0	489.575	5.393	50	30		JKEARM
O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c([O-])c([N+](=O)[O-])c1	ZINC000003080523	527326774	/nfs/dbraw/zinc/32/67/74/527326774.db2.gz	UFWYDRDHMNHOGX-NUGSKGIGSA-N	-1	0	473.228	6.074	50	30		JKEARM
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3nc(-c4ccc5ccccc5c4)oc3c2)c1[O-]	ZINC000003102983	527328096	/nfs/dbraw/zinc/32/80/96/527328096.db2.gz	WFLIGSVINNPZAI-LGJNPRDNSA-N	-1	0	488.297	6.775	50	30		JKEARM
Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000012349699	527553548	/nfs/dbraw/zinc/55/35/48/527553548.db2.gz	KIQGFIAUJJJJEL-UQBPGWFLSA-N	-1	0	481.577	5.899	50	30		JKEARM
Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000012349694	527553689	/nfs/dbraw/zinc/55/36/89/527553689.db2.gz	KIQGFIAUJJJJEL-DFBJGRDBSA-N	-1	0	481.577	5.899	50	30		JKEARM
Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(=O)[O-])cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	ZINC000012349711	527554011	/nfs/dbraw/zinc/55/40/11/527554011.db2.gz	KIQGFIAUJJJJEL-KBMIEXCESA-N	-1	0	481.577	5.899	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000102368584	534967848	/nfs/dbraw/zinc/96/78/48/534967848.db2.gz	RQQJKTBBXJEGFN-HOGKFDNTSA-N	-1	0	493.357	5.258	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102368768	534967989	/nfs/dbraw/zinc/96/79/89/534967989.db2.gz	DXHSBVJZQQXZLU-WOOAAIBNSA-N	-1	0	454.935	5.210	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000102368579	534968116	/nfs/dbraw/zinc/96/81/16/534968116.db2.gz	RQQJKTBBXJEGFN-MOBKVPTQSA-N	-1	0	493.357	5.258	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000102368937	534968295	/nfs/dbraw/zinc/96/82/95/534968295.db2.gz	CEGHKIWCWWHDSH-HOGKFDNTSA-N	-1	0	493.357	5.258	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000102368973	534968881	/nfs/dbraw/zinc/96/88/81/534968881.db2.gz	UPECBCZIOZOMLO-WOOAAIBNSA-N	-1	0	454.935	5.210	50	30		JKEARM
CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102873851	535094004	/nfs/dbraw/zinc/09/40/04/535094004.db2.gz	RTRNWTNVLDOROZ-AYWGPLOBSA-N	-1	0	480.517	5.088	50	30		JKEARM
CCCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102885606	535284548	/nfs/dbraw/zinc/28/45/48/535284548.db2.gz	VLXQWZUVMKSFHU-NXLSWJSLSA-N	-1	0	488.496	5.153	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccccc3)sc2c1	ZINC000102534589	535442670	/nfs/dbraw/zinc/44/26/70/535442670.db2.gz	SQOGTMXAYZUQKC-JBCNATCCSA-N	-1	0	460.511	5.223	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1	ZINC000102711105	535829960	/nfs/dbraw/zinc/82/99/60/535829960.db2.gz	JVAHFOBQCCORCJ-MOBKVPTQSA-N	-1	0	490.537	5.095	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(OC)c3OC)sc2c1	ZINC000102705149	535830322	/nfs/dbraw/zinc/83/03/22/535830322.db2.gz	BVSXDJQHMYQHRT-JBCNATCCSA-N	-1	0	490.537	5.095	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000102724289	535831920	/nfs/dbraw/zinc/83/19/20/535831920.db2.gz	MVWBWXMVXFNXMD-YDJIHCHBSA-N	-1	0	491.550	5.455	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(F)c2)cc1	ZINC000102798528	536569058	/nfs/dbraw/zinc/56/90/58/536569058.db2.gz	KTVYRJJXQGRJQE-MRJHHRETSA-N	-1	0	478.476	5.209	50	30		JKEARM
COc1ccc(/C=C\C(=O)c2ccc3ccccc3c2[O-])cc1COc1ccccc1C1CCCCC1	ZINC000096444111	536612910	/nfs/dbraw/zinc/61/29/10/536612910.db2.gz	ZWWOZNMNKLKFOZ-CYVLTUHYSA-N	-1	0	492.615	8.077	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(Cl)c1	ZINC000102726258	536854337	/nfs/dbraw/zinc/85/43/37/536854337.db2.gz	PGKCXWSUUSGABQ-IUKMQXEJSA-N	-1	0	491.971	5.296	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)cc1	ZINC000102710701	536854948	/nfs/dbraw/zinc/85/49/48/536854948.db2.gz	LFCLULPTFCUJDX-NPJIAGGLSA-N	-1	0	491.971	5.296	50	30		JKEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000102691115	536855170	/nfs/dbraw/zinc/85/51/70/536855170.db2.gz	XOUCRYBNMHUPFC-HOGKFDNTSA-N	-1	0	492.399	5.405	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)s1	ZINC000000634261	553720134	/nfs/dbraw/zinc/72/01/34/553720134.db2.gz	VOUMWJZNPMKKEP-MRXNPFEDSA-N	-1	0	464.305	5.075	50	30		JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)s1	ZINC000000637516	553721526	/nfs/dbraw/zinc/72/15/26/553721526.db2.gz	VSZLIJDOXUDDSR-QGZVFWFLSA-N	-1	0	460.342	5.245	50	30		JKEARM
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)[O-]	ZINC000000832970	553790912	/nfs/dbraw/zinc/79/09/12/553790912.db2.gz	DWKIGRRXRTZSPG-MHZLTWQESA-N	-1	0	457.526	5.621	50	30		JKEARM
CCc1ccc(N2C(=O)C(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)[N-]C2=S)cc1	ZINC000000858040	553801099	/nfs/dbraw/zinc/80/10/99/553801099.db2.gz	MCRPSUMBNYFEKH-MFKUBSTISA-N	-1	0	490.588	5.795	50	30	biogenic	JKEARM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccc(Cl)c2)s1	ZINC000001154067	553917982	/nfs/dbraw/zinc/91/79/82/553917982.db2.gz	MXDWAPTXFLNFDU-LJQANCHMSA-N	-1	0	469.950	5.070	50	30		JKEARM
O=C1C(=O)N(c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Br)cc1	ZINC000001208715	553932741	/nfs/dbraw/zinc/93/27/41/553932741.db2.gz	MPDQERDRGWEJSP-FQEVSTJZSA-N	-1	0	479.286	5.140	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccs2)C1=C([O-])c1ccc(F)cc1	ZINC000001451683	553974146	/nfs/dbraw/zinc/97/41/46/553974146.db2.gz	RIDIZZIQARIANH-GOSISDBHSA-N	-1	0	454.479	5.419	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000001451992	553974153	/nfs/dbraw/zinc/97/41/53/553974153.db2.gz	QGCCUYRCBAQVSE-NRFANRHFSA-N	-1	0	478.957	6.196	50	30		JKEARM
CCCCCCCCOc1ccc(/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1	ZINC000001881973	554000379	/nfs/dbraw/zinc/00/03/79/554000379.db2.gz	RWSZBRRUKIKQOT-ZTKZIYFRSA-N	-1	0	458.627	8.159	50	30		JKEARM
[O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1	ZINC000001881422	554000406	/nfs/dbraw/zinc/00/04/06/554000406.db2.gz	HNCZKNYWNCJIOO-YCPBAFNGSA-N	-1	0	496.575	7.674	50	30		JKEARM
COc1cc(C=Nn2c(C(F)(F)F)n[n-]c2=S)ccc1OC(=O)c1ccc(Cl)cc1Cl	ZINC000001918438	554004596	/nfs/dbraw/zinc/00/45/96/554004596.db2.gz	YUZHFICJTAOJIB-KTZMUZOWSA-N	-1	0	491.278	5.002	50	30		JKEARM
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(Cc2ccccc2)cc([N+](=O)[O-])c1[O-]	ZINC000001947821	554006016	/nfs/dbraw/zinc/00/60/16/554006016.db2.gz	JYAFRWWUHNBUGW-OKCVXOCRSA-N	-1	0	497.938	7.412	50	30		JKEARM
N#Cc1c2c(sc1[N-]C(NC(=O)c1ccco1)(C(F)(F)F)C(F)(F)F)CCCCC2	ZINC000002050127	554010390	/nfs/dbraw/zinc/01/03/90/554010390.db2.gz	PMPQTTZUQJXVOP-UHFFFAOYSA-N	-1	0	451.392	5.144	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000002067167	554020484	/nfs/dbraw/zinc/02/04/84/554020484.db2.gz	ZTYLSXLXWOFNCZ-HSZRJFAPSA-N	-1	0	459.458	5.671	50	30		JKEARM
Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc(Br)c([O-])c(Br)c3)S2)c1	ZINC000002119705	554055094	/nfs/dbraw/zinc/05/50/94/554055094.db2.gz	UNIXXDUPRGPNDU-NVNXTCNLSA-N	-1	0	482.197	5.426	50	30		JKEARM
O=S(=O)([N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(F)c(Br)cc1F	ZINC000002151437	554069839	/nfs/dbraw/zinc/06/98/39/554069839.db2.gz	URMNYKQOIZLMHX-UHFFFAOYSA-N	-1	0	484.162	5.566	50	30		JKEARM
CC1(C)CC(=O)C2=C(C1)c1ccc3ccccc3c1N[C@@H]2c1cc(Cl)c([O-])c(Br)c1	ZINC000002177781	554077766	/nfs/dbraw/zinc/07/77/66/554077766.db2.gz	SLYDGPWZKYVGMD-JOCHJYFZSA-N	-1	0	482.805	7.271	50	30		JKEARM
O=c1c(C=Nc2ccccc2Oc2ccccc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000002266441	554125234	/nfs/dbraw/zinc/12/52/34/554125234.db2.gz	FCFOVZJBFVQVGR-CCVNUDIWSA-N	-1	0	480.471	6.337	50	30		JKEARM
CCOC(=O)c1c(/N=C/c2c3c(cc([N+](=O)[O-])c2[O-])oc2c3CCCC2)sc2c1CCCC2	ZINC000002280879	554130835	/nfs/dbraw/zinc/13/08/35/554130835.db2.gz	UVWKVOPGXODRBF-BRJLIKDPSA-N	-1	0	468.531	5.793	50	30		JKEARM
COc1ccc(-c2oc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])c(C#N)c2-c2ccc(OC)cc2)cc1	ZINC000002287639	554133717	/nfs/dbraw/zinc/13/37/17/554133717.db2.gz	VXMLFMNZOZJMSM-RWPZCVJISA-N	-1	0	469.453	5.867	50	30		JKEARM
CCCCCCCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c([O-])c2ccccc21	ZINC000002291607	554135696	/nfs/dbraw/zinc/13/56/96/554135696.db2.gz	SPDWEYWSHBWDAI-UHFFFAOYSA-N	-1	0	485.422	6.473	50	30		JKEARM
CCCCCCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c([O-])c2ccccc21	ZINC000002291850	554135921	/nfs/dbraw/zinc/13/59/21/554135921.db2.gz	XUCQJWIJQFOUAB-UHFFFAOYSA-N	-1	0	471.395	6.082	50	30		JKEARM
CN1CCc2c(sc(/N=C/c3cc(Br)cc(Cl)c3[O-])c2C(=O)OC(C)(C)C)C1	ZINC000002302329	554140042	/nfs/dbraw/zinc/14/00/42/554140042.db2.gz	IMNUJYMUQSLWBQ-NUGSKGIGSA-N	-1	0	485.831	5.563	50	30		JKEARM
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000002486834	554226749	/nfs/dbraw/zinc/22/67/49/554226749.db2.gz	RJYCRXWLMTVHNR-UHFFFAOYSA-N	-1	0	474.509	5.100	50	30		JKEARM
CC(=O)c1ccc(N=Cc2c3c(cc(I)c2[O-])oc2c3CCCC2)cc1	ZINC000002758392	554330282	/nfs/dbraw/zinc/33/02/82/554330282.db2.gz	HDZNWTSCNKRFCD-FOKLQQMPSA-N	-1	0	459.283	5.575	50	30		JKEARM
COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccc(-c2ccccc2)cc1	ZINC000002791577	554347122	/nfs/dbraw/zinc/34/71/22/554347122.db2.gz	VZBOZZRBMKPHAK-MZJWZYIUSA-N	-1	0	466.513	5.641	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2)nc1C	ZINC000005357030	554489017	/nfs/dbraw/zinc/48/90/17/554489017.db2.gz	YQFLWRDMGWWYAL-GOSISDBHSA-N	-1	0	482.945	5.065	50	30		JKEARM
N#Cc1c2c(sc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1)CCCCC2	ZINC000006146945	554510633	/nfs/dbraw/zinc/51/06/33/554510633.db2.gz	RAMOGGGAXSYWIP-UHFFFAOYSA-N	-1	0	487.553	5.220	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	ZINC000006212214	554520129	/nfs/dbraw/zinc/52/01/29/554520129.db2.gz	VPOARTHDQRKUOB-HXUWFJFHSA-N	-1	0	481.892	5.317	50	30		JKEARM
CC(C)(C)c1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	ZINC000006212219	554520134	/nfs/dbraw/zinc/52/01/34/554520134.db2.gz	YGJZGPVCIWWRGM-HXUWFJFHSA-N	-1	0	481.892	5.317	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000006445610	554539842	/nfs/dbraw/zinc/53/98/42/554539842.db2.gz	PHWPZHFHTVPQBC-HXUWFJFHSA-N	-1	0	452.825	5.170	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3[nH]2)cc1	ZINC000006460771	554542487	/nfs/dbraw/zinc/54/24/87/554542487.db2.gz	GHGFJPOBRQCEPG-FOKLQQMPSA-N	-1	0	471.152	6.211	50	30		JKEARM
CCCCCCCCCc1ccc2cc(CCCCCCCCC)cc(S(=O)(=O)[O-])c2c1	ZINC000006921167	554561944	/nfs/dbraw/zinc/56/19/44/554561944.db2.gz	HCAPDVCJYXJCAL-UHFFFAOYSA-N	-1	0	460.724	8.673	50	30		JKEARM
CCCCCCCCn1c2ccccc2nc1/N=C/c1cc(Cl)cc(Br)c1[O-]	ZINC000008387092	554570071	/nfs/dbraw/zinc/57/00/71/554570071.db2.gz	UKRFSTWDTMIBHL-MFKUBSTISA-N	-1	0	462.819	7.269	50	30		JKEARM
Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1[N+](=O)[O-]	ZINC000008397648	554572607	/nfs/dbraw/zinc/57/26/07/554572607.db2.gz	NNCRLDSKJFBVBC-WEMUOSSPSA-N	-1	0	482.525	5.246	50	30		JKEARM
Cc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cc(C)ccc4C)c3=O)n2)cc1	ZINC000008398452	554573252	/nfs/dbraw/zinc/57/32/52/554573252.db2.gz	GCCIODNNDLCEHV-JVCXMKTPSA-N	-1	0	465.582	5.954	50	30		JKEARM
CCOc1nc2sc3c([n-]c(-c4ccccc4OC)nc3=O)c2c(-c2ccccc2)c1C#N	ZINC000008398415	554573276	/nfs/dbraw/zinc/57/32/76/554573276.db2.gz	HOFBDDLJSWNKBS-UHFFFAOYSA-N	-1	0	454.511	5.146	50	30		JKEARM
Cc1cc(Cl)ccc1/N=C/c1cc(I)cc(I)c1[O-]	ZINC000008426980	554582249	/nfs/dbraw/zinc/58/22/49/554582249.db2.gz	WPFRXZMMQNGVQM-CNHKJKLMSA-N	-1	0	497.501	5.314	50	30		JKEARM
O=C([N-]C1c2ccccc2-c2ccccc21)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	ZINC000008427302	554582475	/nfs/dbraw/zinc/58/24/75/554582475.db2.gz	WZNRQJBRUSRYDS-UHFFFAOYSA-N	-1	0	489.284	5.771	50	30		JKEARM
CCCCCCCCCCn1cc(C(=O)[O-])c(=O)c2c(F)c(F)c(NC3CCCCC3)c(F)c21	ZINC000008445216	554594651	/nfs/dbraw/zinc/59/46/51/554594651.db2.gz	RQASSHIEIIGLLR-UHFFFAOYSA-N	-1	0	480.571	7.002	50	30		JKEARM
C=CCCCCCCCCC(=O)Oc1ccc2c(c1)oc1cc(=O)ccc-1c2-c1ccccc1C(=O)[O-]	ZINC000008452173	554598208	/nfs/dbraw/zinc/59/82/08/554598208.db2.gz	RVKVRRSGPSOXCE-UHFFFAOYSA-N	-1	0	498.575	7.475	50	30		JKEARM
COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)[O-]	ZINC000008454229	554599595	/nfs/dbraw/zinc/59/95/95/554599595.db2.gz	ULNOGPXKLLJDTC-VTUICZRJSA-N	-1	0	480.586	5.341	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3F)CC(=O)C2[C@H]1c1ccccc1	ZINC000008737921	554639549	/nfs/dbraw/zinc/63/95/49/554639549.db2.gz	MDGRJMPMLUDARI-SONOPUAISA-N	-1	0	484.527	5.591	50	30		JKEARM
COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)c1	ZINC000008740586	554642563	/nfs/dbraw/zinc/64/25/63/554642563.db2.gz	VOWDUASOWLPYOQ-QFIPXVFZSA-N	-1	0	456.523	5.396	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3OC)sc2c1	ZINC000008740858	554642925	/nfs/dbraw/zinc/64/29/25/554642925.db2.gz	GPNRGGMHBFQCTM-OAQYLSRUSA-N	-1	0	460.511	5.243	50	30		JKEARM
N#Cc1ccccc1Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21	ZINC000008741511	554643973	/nfs/dbraw/zinc/64/39/73/554643973.db2.gz	JFVJEYHSKLHNBQ-YDZHTSKRSA-N	-1	0	464.456	5.207	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	ZINC000008762252	554661931	/nfs/dbraw/zinc/66/19/31/554661931.db2.gz	SLJTWDNVZKIDAU-LMNAFPJWSA-N	-1	0	454.695	7.298	50	30	biogenic	JKEARM
O=[N+]([O-])c1ccc(-c2csc(N=NCc3cc(Br)cc(Br)c3[O-])n2)cc1	ZINC000008763689	554663874	/nfs/dbraw/zinc/66/38/74/554663874.db2.gz	STQRBLRCVJUJOG-FBCYGCLPSA-N	-1	0	498.156	5.395	50	30		JKEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	ZINC000008772007	554671802	/nfs/dbraw/zinc/67/18/02/554671802.db2.gz	ZKGLTWLCZPWAAF-LJQANCHMSA-N	-1	0	494.569	5.220	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008771831	554671843	/nfs/dbraw/zinc/67/18/43/554671843.db2.gz	XZKAWLQGKHBWAJ-FQEVSTJZSA-N	-1	0	480.998	6.357	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccs2)nc1C	ZINC000008779269	554676281	/nfs/dbraw/zinc/67/62/81/554676281.db2.gz	BCQYEAOLEDGQDS-MRXNPFEDSA-N	-1	0	488.974	5.126	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)cc2)nc1C	ZINC000008779304	554676612	/nfs/dbraw/zinc/67/66/12/554676612.db2.gz	QUJAVJOFKOUTGH-INIZCTEOSA-N	-1	0	488.974	5.126	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(F)c2)o1	ZINC000008816717	554698793	/nfs/dbraw/zinc/69/87/93/554698793.db2.gz	HXSWAPLRMQWVKB-NRFANRHFSA-N	-1	0	462.502	5.737	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccco1	ZINC000008816841	554698897	/nfs/dbraw/zinc/69/88/97/554698897.db2.gz	IPXUSQQGBGNBNZ-GOSISDBHSA-N	-1	0	499.317	5.574	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008817515	554700354	/nfs/dbraw/zinc/70/03/54/554700354.db2.gz	BCBJAUNQTNSUMP-LJQANCHMSA-N	-1	0	489.380	5.858	50	30		JKEARM
COc1ccccc1[C@H]1C(=C([O-])c2ccc(F)cc2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1	ZINC000008818021	554701455	/nfs/dbraw/zinc/70/14/55/554701455.db2.gz	OZOLNMYHEDANEZ-NRFANRHFSA-N	-1	0	478.476	5.366	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccccc3F)sc2c1	ZINC000008818034	554701571	/nfs/dbraw/zinc/70/15/71/554701571.db2.gz	OZAQKSIVTDJJDD-FQEVSTJZSA-N	-1	0	480.542	5.679	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1Cl	ZINC000008826820	554716784	/nfs/dbraw/zinc/71/67/84/554716784.db2.gz	JMSUPLRFOIHMTP-LJQANCHMSA-N	-1	0	472.925	5.344	50	30		JKEARM
Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)sc1C	ZINC000008837548	554738600	/nfs/dbraw/zinc/73/86/00/554738600.db2.gz	SJKXIAZBOHGQKR-GOSISDBHSA-N	-1	0	459.354	5.850	50	30		JKEARM
Cc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1	ZINC000008838028	554739358	/nfs/dbraw/zinc/73/93/58/554739358.db2.gz	MVQJLOVQZAPWMO-OAQYLSRUSA-N	-1	0	478.932	6.180	50	30		JKEARM
CCCOc1cccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000008893779	554782637	/nfs/dbraw/zinc/78/26/37/554782637.db2.gz	TWEYJRGDTKSFIG-NRFANRHFSA-N	-1	0	452.894	5.208	50	30		JKEARM
CCCOc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1	ZINC000008894333	554783366	/nfs/dbraw/zinc/78/33/66/554783366.db2.gz	QKQNHLQTBLJEOR-QHCPKHFHSA-N	-1	0	488.565	6.023	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000008894593	554783935	/nfs/dbraw/zinc/78/39/35/554783935.db2.gz	QGTXBAGDCMOHLM-FQEVSTJZSA-N	-1	0	491.550	5.611	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Br)cc2)no1	ZINC000008894810	554784315	/nfs/dbraw/zinc/78/43/15/554784315.db2.gz	TYDQMNOZCYDQGH-OAQYLSRUSA-N	-1	0	497.345	5.316	50	30		JKEARM
CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000008896077	554785641	/nfs/dbraw/zinc/78/56/41/554785641.db2.gz	HXLMGNIXMTUWFS-OAQYLSRUSA-N	-1	0	497.345	5.317	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C(C)C)cc2)nc1C	ZINC000008903760	554798064	/nfs/dbraw/zinc/79/80/64/554798064.db2.gz	ZLRZKDZEJTWFPF-LJQANCHMSA-N	-1	0	480.542	5.128	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)nc1C	ZINC000008913913	554806775	/nfs/dbraw/zinc/80/67/75/554806775.db2.gz	DPCCZZIBDKTNBV-LJQANCHMSA-N	-1	0	496.972	5.373	50	30		JKEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)nc1C	ZINC000008913914	554807084	/nfs/dbraw/zinc/80/70/84/554807084.db2.gz	DPCCZZIBDKTNBV-IBGZPJMESA-N	-1	0	496.972	5.373	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(Cl)cc2)o1	ZINC000008919855	554816619	/nfs/dbraw/zinc/81/66/19/554816619.db2.gz	BWGOQNGZBLOTTI-IBGZPJMESA-N	-1	0	468.893	5.773	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000008921192	554817902	/nfs/dbraw/zinc/81/79/02/554817902.db2.gz	IFFUCWBAXBLFJQ-QFIPXVFZSA-N	-1	0	490.968	6.131	50	30		JKEARM
Cc1cccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3o2)c1	ZINC000008935000	554829590	/nfs/dbraw/zinc/82/95/90/554829590.db2.gz	FAPKZOIWGHZZAP-FOKLQQMPSA-N	-1	0	452.264	5.930	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cccc2Cl)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000008935241	554830051	/nfs/dbraw/zinc/83/00/51/554830051.db2.gz	STMUZFAJUREUBO-QQTULTPQSA-N	-1	0	454.273	5.121	50	30		JKEARM
CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1	ZINC000008973480	554844466	/nfs/dbraw/zinc/84/44/66/554844466.db2.gz	QPLLKTLGDSFRFS-OAQYLSRUSA-N	-1	0	476.510	5.080	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3cccc(Cl)c3)sc2c1	ZINC000008973643	554844978	/nfs/dbraw/zinc/84/49/78/554844978.db2.gz	BJDLFNXCNIAJRV-NRFANRHFSA-N	-1	0	478.932	6.180	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000008980771	554846799	/nfs/dbraw/zinc/84/67/99/554846799.db2.gz	FMNXEDKLHRUIFA-OAQYLSRUSA-N	-1	0	462.477	5.666	50	30		JKEARM
O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000008987437	554849972	/nfs/dbraw/zinc/84/99/72/554849972.db2.gz	VMUUXUPOOLFMDP-FQEVSTJZSA-N	-1	0	479.286	5.140	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(Cl)c3)sc2c1	ZINC000008996444	554857034	/nfs/dbraw/zinc/85/70/34/554857034.db2.gz	VTHVBDQQIGTYOL-HXUWFJFHSA-N	-1	0	480.998	6.357	50	30		JKEARM
CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1	ZINC000008996846	554858003	/nfs/dbraw/zinc/85/80/03/554858003.db2.gz	QGJZWXXPAHBVIR-QFIPXVFZSA-N	-1	0	474.538	5.633	50	30		JKEARM
N#Cc1c(S[C@@H](C(=O)[O-])c2ccccc2)nc(-c2cccs2)cc1-c1ccc(Cl)cc1	ZINC000009008906	554862964	/nfs/dbraw/zinc/86/29/64/554862964.db2.gz	HGZWCKAFRVXVHA-JOCHJYFZSA-N	-1	0	462.983	6.920	50	30		JKEARM
C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(Oc2ccccc2)cc1	ZINC000009042078	554869247	/nfs/dbraw/zinc/86/92/47/554869247.db2.gz	ARNYQEODVXGYAO-QGZVFWFLSA-N	-1	0	468.538	5.220	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(OC)c3)sc2c1	ZINC000009270324	555044494	/nfs/dbraw/zinc/04/44/94/555044494.db2.gz	GNYXBVDHCDDDMU-OAQYLSRUSA-N	-1	0	492.578	5.548	50	30		JKEARM
N#Cc1c(C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)nc1S([O-])=CC(=O)c1ccco1	ZINC000009349616	555116820	/nfs/dbraw/zinc/11/68/20/555116820.db2.gz	NGNVRRYGYSFDHN-TUWKECIMSA-N	-1	0	462.493	5.023	50	30		JKEARM
N#Cc1c(C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)nc1S([O-])=CC(=O)c1ccco1	ZINC000009349618	555116869	/nfs/dbraw/zinc/11/68/69/555116869.db2.gz	NGNVRRYGYSFDHN-CHSFJOJWSA-N	-1	0	462.493	5.023	50	30		JKEARM
O=C([O-])CCn1cc(/C=C\C(=O)c2ccc(Cl)cc2)c(-c2ccc(Br)cc2)n1	ZINC000009636874	555344457	/nfs/dbraw/zinc/34/44/57/555344457.db2.gz	SVGHCJFDNKNRFW-YHYXMXQVSA-N	-1	0	459.727	5.337	50	30		JKEARM
Cc1cccc(N=Nc2c(=O)n(-c3nc(C(C)(C)C)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1C	ZINC000009659462	555363117	/nfs/dbraw/zinc/36/31/17/555363117.db2.gz	XZHKGRFDLJYZFG-SZXQPVLSSA-N	-1	0	476.562	5.185	50	30		JKEARM
N#Cc1c(=O)[n-]c(-c2ccc(Nc3ccnc4cc(Cl)ccc43)cc2)cc1-c1ccc(Cl)cc1	ZINC000013219389	555369933	/nfs/dbraw/zinc/36/99/33/555369933.db2.gz	CNYZIPKMSKYKGA-UHFFFAOYSA-N	-1	0	483.358	7.179	50	30		JKEARM
COc1ccc(C(=O)/C=C/c2ccc(OC)c(OCc3ccccc3)c2)cc1CSCC(=O)[O-]	ZINC000013216678	555369964	/nfs/dbraw/zinc/36/99/64/555369964.db2.gz	NKHFDXIEXUCMKD-DHZHZOJOSA-N	-1	0	478.566	5.497	50	30		JKEARM
COc1ccc(-c2cc(-c3cccs3)nc(SCc3ccc(C(=O)[O-])cc3)c2C#N)cc1	ZINC000009597035	555413440	/nfs/dbraw/zinc/41/34/40/555413440.db2.gz	HOBIIFVZCLVPSL-UHFFFAOYSA-N	-1	0	458.564	6.348	50	30		JKEARM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1F	ZINC000009602051	555427788	/nfs/dbraw/zinc/42/77/88/555427788.db2.gz	QVXSXKQQJZVPDF-SONOPUAISA-N	-1	0	484.527	5.591	50	30		JKEARM
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000013548737	555490470	/nfs/dbraw/zinc/49/04/70/555490470.db2.gz	OLONXPOHKUYEKD-JOCHJYFZSA-N	-1	0	493.357	5.414	50	30		JKEARM
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1[O-]	ZINC000019848470	555509775	/nfs/dbraw/zinc/50/97/75/555509775.db2.gz	ALVDXQKOAUSYES-DLUDVSRJSA-N	-1	0	491.931	5.942	50	30		JKEARM
CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(F)cc3)sc2c1	ZINC000013571534	555510008	/nfs/dbraw/zinc/51/00/08/555510008.db2.gz	CRWFXKSVVPESAR-OAQYLSRUSA-N	-1	0	462.502	5.682	50	30		JKEARM
CCOc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccc(OC)cc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000013573905	555512470	/nfs/dbraw/zinc/51/24/70/555512470.db2.gz	YYOCSFLGSMMMBN-QCWLDUFUSA-N	-1	0	497.580	5.436	50	30		JKEARM
CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1	ZINC000013689087	555582616	/nfs/dbraw/zinc/58/26/16/555582616.db2.gz	KTOJBESKUWHFCH-PUOGRZEHSA-N	-1	0	484.380	5.599	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1CN=Nc1ccc2nnc(-c3ccc(Br)cc3)n2n1	ZINC000020038031	555612158	/nfs/dbraw/zinc/61/21/58/555612158.db2.gz	OAMPIDJQKDTICU-LSFURLLWSA-N	-1	0	478.137	5.012	50	30		JKEARM
Cc1ccc(N2C(=O)[C@]([N-]c3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	ZINC000020069745	555626976	/nfs/dbraw/zinc/62/69/76/555626976.db2.gz	RUNWAJSXTUIHKP-DEOSSOPVSA-N	-1	0	485.531	6.008	50	30		JKEARM
O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(Cl)ccc2OS(=O)(=O)c2cccc3ccccc32)c1	ZINC000020072727	555628150	/nfs/dbraw/zinc/62/81/50/555628150.db2.gz	ORRRGUSHLJHPDZ-AFUMVMLFSA-N	-1	0	482.901	5.625	50	30		JKEARM
O=C(c1ccccc1)c1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1	ZINC000013896197	555643442	/nfs/dbraw/zinc/64/34/42/555643442.db2.gz	VJKWDVRAXXSGTA-URGPHPNLSA-N	-1	0	489.491	5.045	50	30		JKEARM
O=[N+]([O-])c1ccc(N=NC2C3CC4CC(C3)CC2C4)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000014358587	555797559	/nfs/dbraw/zinc/79/75/59/555797559.db2.gz	MEBYRZPQTHUTEH-UHFFFAOYSA-N	-1	0	474.970	5.273	50	30		JKEARM
CC[C@@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1cccc2ccccc21	ZINC000020573060	555824849	/nfs/dbraw/zinc/82/48/49/555824849.db2.gz	CHZHKHHEKQONBA-HSZRJFAPSA-N	-1	0	483.597	5.037	50	30		JKEARM
Cc1cc(O)c(C(C)C)cc1/C(c1ccccc1S(=O)(=O)[O-])=C1/C=CC(=O)C(C(C)C)=C1	ZINC000012359002	555956615	/nfs/dbraw/zinc/95/66/15/555956615.db2.gz	HUIPZVSNNGJNQB-ITYLOYPMSA-N	-1	0	452.572	5.594	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1C=Nc1ccc2[nH]c(-c3ccccc3)nc2c1	ZINC000012376865	555964662	/nfs/dbraw/zinc/96/46/62/555964662.db2.gz	RCVFWNKHNGNREM-FOKLQQMPSA-N	-1	0	471.152	6.211	50	30		JKEARM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(SC(F)F)cc2)ccc1N=NC1CCCCC1	ZINC000012565018	556061565	/nfs/dbraw/zinc/06/15/65/556061565.db2.gz	DEKBAVUPDYTEIP-UHFFFAOYSA-N	-1	0	470.523	5.442	50	30		JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000012659498	556100121	/nfs/dbraw/zinc/10/01/21/556100121.db2.gz	YEKUREUPHOHRBM-NQXGGYSKSA-N	-1	0	469.710	7.559	50	30	biogenic	JKEARM
C=CCN(Cc1cccs1)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1	ZINC000024639020	556143218	/nfs/dbraw/zinc/14/32/18/556143218.db2.gz	IPVMFUCIGPGWBR-UHFFFAOYSA-N	-1	0	464.971	5.170	50	30		JKEARM
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@H](C(=O)[O-])c3ccccc3)n2)cc1OC	ZINC000012952727	556160771	/nfs/dbraw/zinc/16/07/71/556160771.db2.gz	OJDHSENKCJMDKB-FQEVSTJZSA-N	-1	0	474.460	5.574	50	30		JKEARM
Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(O)c3)cc2)c1	ZINC000017209105	556241431	/nfs/dbraw/zinc/24/14/31/556241431.db2.gz	LLVBXPJEPKZCAL-XMMPIXPASA-N	-1	0	498.560	5.519	50	30		JKEARM
CC(=O)[N-]S(=O)(=O)c1ccc(N=c2ssc3c2-c2ccc(C)cc2NC3(C)C)cc1	ZINC000017860274	556269069	/nfs/dbraw/zinc/26/90/69/556269069.db2.gz	GAPDTQWGOZDMDT-XDOYNYLZSA-N	-1	0	459.618	5.343	50	30		JKEARM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)c1	ZINC000027469878	556279399	/nfs/dbraw/zinc/27/93/99/556279399.db2.gz	JAKNJDLQGXTQDC-BRJLIKDPSA-N	-1	0	471.351	5.987	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(C(=O)c2ccccc2)cc1	ZINC000027496957	556280817	/nfs/dbraw/zinc/28/08/17/556280817.db2.gz	IKNPLXIFJGZSEB-BGABXYSRSA-N	-1	0	479.565	5.540	50	30		JKEARM
O=c1c(N=Nc2ccc3ccccc3c2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000027497318	556280880	/nfs/dbraw/zinc/28/08/80/556280880.db2.gz	YHMLOVNIFGRDGH-GKPLWNPISA-N	-1	0	473.561	6.182	50	30		JKEARM
O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc3c(c2)Cc2ccccc2-3)c1[O-]	ZINC000027500934	556281821	/nfs/dbraw/zinc/28/18/21/556281821.db2.gz	MFMSUSRARCXMAR-MUFRIFMGSA-N	-1	0	454.913	6.866	50	30		JKEARM
O=C(Nc1cc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])ccc1Cl)c1ccccc1	ZINC000027501012	556281828	/nfs/dbraw/zinc/28/18/28/556281828.db2.gz	GKQQVAHQLZULOL-FOKLQQMPSA-N	-1	0	474.698	5.719	50	30		JKEARM
Cc1ccc2nc(-c3cc(/N=C/c4cc(Cc5ccccc5Cl)ccc4O)ccc3[O-])oc2c1	ZINC000027519647	556282994	/nfs/dbraw/zinc/28/29/94/556282994.db2.gz	WRLFMCRRJRNYEO-OKCVXOCRSA-N	-1	0	468.940	7.209	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4c(C)cc(C)cc4C)c3=O)n2)cc1	ZINC000018105385	556288157	/nfs/dbraw/zinc/28/81/57/556288157.db2.gz	SLVCJORDFLSADD-GKPLWNPISA-N	-1	0	495.608	5.963	50	30		JKEARM
CCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)[O-])C2=C1C(=O)CC(C)(C)C2	ZINC000027548497	556295467	/nfs/dbraw/zinc/29/54/67/556295467.db2.gz	UQUIPROIHQIBQH-UHFFFAOYSA-N	-1	0	465.590	5.246	50	30		JKEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1Cl	ZINC000027551443	556296442	/nfs/dbraw/zinc/29/64/42/556296442.db2.gz	DJCXVQUGNWYHAE-HXUWFJFHSA-N	-1	0	480.319	5.356	50	30		JKEARM
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(Cl)cc1Cl	ZINC000027551480	556296561	/nfs/dbraw/zinc/29/65/61/556296561.db2.gz	ZWMVFKYRRIGRFP-UQNNOOFXSA-N	-1	0	488.367	5.616	50	30		JKEARM
Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1ccccc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	ZINC000018198843	556306344	/nfs/dbraw/zinc/30/63/44/556306344.db2.gz	YTBYQELSLGICKG-CJAUYULYSA-N	-1	0	481.577	5.899	50	30		JKEARM
COc1cc(C=NNc2cccc(C(=O)[O-])c2)c(Br)cc1OCc1ccccc1	ZINC000032705972	556472372	/nfs/dbraw/zinc/47/23/72/556472372.db2.gz	MQAZDEVVDSHTEF-CFRMEGHHSA-N	-1	0	455.308	5.181	50	30		JKEARM
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1C	ZINC000256013325	560041995	/nfs/dbraw/zinc/04/19/95/560041995.db2.gz	YIMHGPSYDOGBPI-GOHSZQLOSA-N	-1	0	470.694	6.269	50	30	biogenic,in-vitro	JKEARM
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C	ZINC000256013327	560042010	/nfs/dbraw/zinc/04/20/10/560042010.db2.gz	YIMHGPSYDOGBPI-IUBXIKROSA-N	-1	0	470.694	6.269	50	30	biogenic,in-vitro	JKEARM
CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000095099383	560062545	/nfs/dbraw/zinc/06/25/45/560062545.db2.gz	MPDGHEJMBKOTSU-WBBNZMBASA-N	-1	0	470.694	6.413	50	30	biogenic,in-vitro	JKEARM
C[C@@]1(C(=O)[O-])CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1	ZINC000038515687	560086034	/nfs/dbraw/zinc/08/60/34/560086034.db2.gz	ZDZSFWLPCFRASW-CPISFEQASA-N	-1	0	480.601	5.788	50	30	biogenic,in-vitro	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	ZINC000038811636	563135625	/nfs/dbraw/zinc/13/56/25/563135625.db2.gz	YEKUREUPHOHRBM-BXDKPDDESA-N	-1	0	469.710	7.559	50	30	biogenic	JKEARM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000038808803	563135646	/nfs/dbraw/zinc/13/56/46/563135646.db2.gz	JXAQIRMTFVLMTK-DKCYGXGMSA-N	-1	0	469.710	7.703	50	30		JKEARM
Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)N1c1c(C)cccc1C	ZINC000055009885	569590453	/nfs/dbraw/zinc/59/04/53/569590453.db2.gz	LVZKJPBNMPFPSB-VATQQEKKSA-N	-1	0	486.593	6.192	50	30		JKEARM
CCCCCCCCCCCCCCCCS(=O)(=O)c1nc(-c2ccccc2Cl)n[n-]1	ZINC000008443710	569590544	/nfs/dbraw/zinc/59/05/44/569590544.db2.gz	XAOAHPGTFGFWHY-UHFFFAOYSA-N	-1	0	468.107	7.380	50	30		JKEARM
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])c2C#N)cc1	ZINC000008454422	569591498	/nfs/dbraw/zinc/59/14/98/569591498.db2.gz	ORXXIQOYLFEABT-DLPLYFIVSA-N	-1	0	450.604	6.494	50	30		JKEARM
CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000008468783	569591808	/nfs/dbraw/zinc/59/18/08/569591808.db2.gz	RYMRSKFZRSDGCP-QHCPKHFHSA-N	-1	0	480.517	5.245	50	30		JKEARM
C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1OCC	ZINC000064796421	569630144	/nfs/dbraw/zinc/63/01/44/569630144.db2.gz	ICCIEIJFRWRGTH-QGZVFWFLSA-N	-1	0	467.518	5.690	50	30		JKEARM
C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1OCC	ZINC000064796425	569630167	/nfs/dbraw/zinc/63/01/67/569630167.db2.gz	AXXMOQBLWONGEL-QGZVFWFLSA-N	-1	0	465.502	5.137	50	30		JKEARM
C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)cc1OC	ZINC000064796873	569630297	/nfs/dbraw/zinc/63/02/97/569630297.db2.gz	ACXIOBMVQFAWPX-QGZVFWFLSA-N	-1	0	465.527	5.169	50	30		JKEARM
C=CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)ccc1OC	ZINC000064797191	569630413	/nfs/dbraw/zinc/63/04/13/569630413.db2.gz	NOHOXOKDLIUEKU-QGZVFWFLSA-N	-1	0	465.527	5.169	50	30		JKEARM
Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	ZINC000033927809	569637870	/nfs/dbraw/zinc/63/78/70/569637870.db2.gz	QWZKXKDFJJXLHY-NDENLUEZSA-N	-1	0	488.544	5.552	50	30		JKEARM
Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(C(=O)[O-])cc2)cc1C	ZINC000064874272	569641557	/nfs/dbraw/zinc/64/15/57/569641557.db2.gz	PRBDJEVDFOQSFX-XMMPIXPASA-N	-1	0	484.556	5.109	50	30		JKEARM
O=c1c(N=Nc2cc(Cl)ccc2Cl)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000095215277	569722179	/nfs/dbraw/zinc/72/21/79/569722179.db2.gz	DHBNNAKQRUILNC-QQTULTPQSA-N	-1	0	454.273	5.121	50	30		JKEARM
O=C([O-])C(F)(F)[C@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)Cl	ZINC000095670506	569728521	/nfs/dbraw/zinc/72/85/21/569728521.db2.gz	YSPJDMQUTGFRFK-WISUUJSJSA-N	-1	0	479.884	5.522	50	30		JKEARM
CCOC(=O)/C(=N\[O-])c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1	ZINC000095731227	569728746	/nfs/dbraw/zinc/72/87/46/569728746.db2.gz	KKFBLNMRJSAFAA-FAJYDZGRSA-N	-1	0	457.555	5.289	50	30		JKEARM
Cc1cc(N2C(=O)C(=O)C(=C([O-])c3sc(-c4ccccc4)nc3C)[C@@H]2c2ccc(Cl)cc2)no1	ZINC000096193765	569737260	/nfs/dbraw/zinc/73/72/60/569737260.db2.gz	SFNKDUDYEHSRFG-FQEVSTJZSA-N	-1	0	491.956	5.851	50	30		JKEARM
CCOC(=O)c1c(C)c(C)sc1/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000097050931	569744151	/nfs/dbraw/zinc/74/41/51/569744151.db2.gz	RVYLXPHJTJUCRI-FBCYGCLPSA-N	-1	0	461.175	5.523	50	30		JKEARM
CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N/c1ccc(OC)cc1	ZINC000097466903	569745185	/nfs/dbraw/zinc/74/51/85/569745185.db2.gz	ZIWUOGHVHTZSPB-JFDXAFBFSA-N	-1	0	482.945	5.931	50	30		JKEARM
CCCCCCCCCCCCCC(=O)N[C@H](Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl	ZINC000097950808	569747167	/nfs/dbraw/zinc/74/71/67/569747167.db2.gz	CNSCTFBYEHMTBS-QFIPXVFZSA-N	-1	0	493.903	7.310	50	30		JKEARM
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl	ZINC000097977062	569748358	/nfs/dbraw/zinc/74/83/58/569748358.db2.gz	RPXOCPQSVKGZMV-GOSISDBHSA-N	-1	0	496.888	5.624	50	30		JKEARM
CCCCCCCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1cccs1)c1ccccc21	ZINC000097986483	569748555	/nfs/dbraw/zinc/74/85/55/569748555.db2.gz	DHOSMAYSJFLDQS-UHFFFAOYSA-N	-1	0	485.627	6.884	50	30		JKEARM
O=S(=O)([N-]c1ccc(F)cc1C(F)(F)F)c1cc(Br)cc(C(F)(F)F)c1	ZINC000098073028	569750266	/nfs/dbraw/zinc/75/02/66/569750266.db2.gz	RVAZSAOQCLMGER-UHFFFAOYSA-N	-1	0	466.172	5.427	50	30		JKEARM
O=C(Nc1cccc(/N=C/c2cc(Br)cc(Cl)c2[O-])c1)c1cc2ccccc2o1	ZINC000098087272	569750643	/nfs/dbraw/zinc/75/06/43/569750643.db2.gz	QRXVKVGIPUHBME-BRJLIKDPSA-N	-1	0	469.722	6.557	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc(Cl)ccc4Cl)c3=O)n2)cc1	ZINC000100005422	569751117	/nfs/dbraw/zinc/75/11/17/569751117.db2.gz	GNWCKLPLQPYMAG-BWAHOGKJSA-N	-1	0	460.346	5.316	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(C(C)=O)cc4)c3=O)n2)cc1	ZINC000100006061	569751222	/nfs/dbraw/zinc/75/12/22/569751222.db2.gz	FVIVEWZZBYVMLX-JVCXMKTPSA-N	-1	0	495.564	5.240	50	30		JKEARM
O=c1c(N=Nc2ccc(Cl)cc2Cl)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000100006077	569751224	/nfs/dbraw/zinc/75/12/24/569751224.db2.gz	NXYIOYNPUGOSQC-LKUDQCMESA-N	-1	0	454.273	5.121	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cccc2Cl)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000100006010	569751258	/nfs/dbraw/zinc/75/12/58/569751258.db2.gz	STMUZFAJUREUBO-LKUDQCMESA-N	-1	0	454.273	5.121	50	30		JKEARM
Cc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c([C@H](c4ccccc4)C(C#N)C#N)c3=O)n2)cc1	ZINC000100006128	569751260	/nfs/dbraw/zinc/75/12/60/569751260.db2.gz	GKMXOSPGVVYWJR-CLJLJLNGSA-N	-1	0	487.588	5.933	50	30		JKEARM
CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100214822	569755640	/nfs/dbraw/zinc/75/56/40/569755640.db2.gz	ATGKKGTVQKQIER-LUAXBZEPSA-N	-1	0	469.522	5.069	50	30		JKEARM
CN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100260897	569756503	/nfs/dbraw/zinc/75/65/03/569756503.db2.gz	SZIUGHDWLHMQIL-ZKEFIBFISA-N	-1	0	467.550	5.622	50	30		JKEARM
[O-]/N=C(/c1cc2cc(Br)cc(Br)c2o1)c1ccc(Cl)cc1Cl	ZINC000100331218	569757584	/nfs/dbraw/zinc/75/75/84/569757584.db2.gz	RHDXFOINODXMTL-XSFVSMFZSA-N	-1	0	463.940	6.491	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000100340498	569757701	/nfs/dbraw/zinc/75/77/01/569757701.db2.gz	ASCWGEMODSKYOK-MRJHHRETSA-N	-1	0	498.413	5.249	50	30		JKEARM
O=C(C=CNc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1ccc(Cl)c(Cl)c1	ZINC000100391099	569758559	/nfs/dbraw/zinc/75/85/59/569758559.db2.gz	PGXLKDIIXLAVQV-VAWYXSNFSA-N	-1	0	499.379	5.546	50	30		JKEARM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000100439651	569761282	/nfs/dbraw/zinc/76/12/82/569761282.db2.gz	PFMZVAXTSVQSHC-YDJIHCHBSA-N	-1	0	486.377	5.379	50	30		JKEARM
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc2oc(-c3ccccc3F)nc2c1	ZINC000100506298	569763060	/nfs/dbraw/zinc/76/30/60/569763060.db2.gz	ZMFMPQSQAHUMAH-YSURURNPSA-N	-1	0	490.126	6.615	50	30		JKEARM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc(C(F)(F)F)ccc4Cl)c3=O)n2)cc1	ZINC000100527770	569763883	/nfs/dbraw/zinc/76/38/83/569763883.db2.gz	IKMSEDVPKQNEIH-MTDXEUNCSA-N	-1	0	493.898	5.682	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(C)c1C	ZINC000100527777	569763915	/nfs/dbraw/zinc/76/39/15/569763915.db2.gz	JTGAGFOLSHPJJZ-NCELDCMTSA-N	-1	0	468.380	5.380	50	30		JKEARM
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	ZINC000100552815	569764320	/nfs/dbraw/zinc/76/43/20/569764320.db2.gz	MHNRPFLKBAEXEC-OSPHWJPCSA-N	-1	0	481.976	5.369	50	30		JKEARM
CCCCCCCCn1c2ccccc2c([O-])c(C(=O)NC23CC4CC(CC(C4)C2)C3)c1=O	ZINC000100658546	569766254	/nfs/dbraw/zinc/76/62/54/569766254.db2.gz	JYLCDLIVKVSVOG-UHFFFAOYSA-N	-1	0	450.623	5.766	50	30		JKEARM
O=C([O-])c1ccc(N=NC(=NN=c2[nH]c3ccccc3n2Cc2ccccc2)c2ccccc2)cc1	ZINC000100668164	569766462	/nfs/dbraw/zinc/76/64/62/569766462.db2.gz	ZTUHDPVTXNHNFN-NOKXCCNCSA-N	-1	0	474.524	6.340	50	30		JKEARM
O=[N+]([O-])c1cccc(/C=N/n2cc(-c3ccccc3)nc2/N=C/c2cc(Br)ccc2O)c1	ZINC000100676115	569766645	/nfs/dbraw/zinc/76/66/45/569766645.db2.gz	WGJPFOHQWNTGJG-FBCBFZTJSA-N	-1	0	490.317	5.559	50	30		JKEARM
CCc1cccc([C@H](C)CC)c1NC(=O)C(C(C)=O)=C1C(=O)c2ccccc2C([O-])=C1Cl	ZINC000100721907	569767760	/nfs/dbraw/zinc/76/77/60/569767760.db2.gz	NGYBPWUWCBBVPM-JLTOFOAXSA-N	-1	0	451.950	5.478	50	30		JKEARM
CCc1cccc([C@H](C)CC)c1NC(=O)C(C(C)=O)=C1C(=O)c2ccccc2C([O-])=C1Cl	ZINC000100721910	569767812	/nfs/dbraw/zinc/76/78/12/569767812.db2.gz	NGYBPWUWCBBVPM-VLIAUNLRSA-N	-1	0	451.950	5.478	50	30		JKEARM
CCOC(=O)c1ccc(N=Nc2c(CSc3ccc(Cl)cc3)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000100753823	569768929	/nfs/dbraw/zinc/76/89/29/569768929.db2.gz	LJDQEVZLJOBEHR-WEMUOSSPSA-N	-1	0	492.988	5.480	50	30		JKEARM
CCCCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1NC(=O)CC(C)=O	ZINC000100813042	569770583	/nfs/dbraw/zinc/77/05/83/569770583.db2.gz	WAOJXMYGHJFFGE-UHFFFAOYSA-N	-1	0	461.643	7.163	50	30		JKEARM
CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1	ZINC000100909835	569775068	/nfs/dbraw/zinc/77/50/68/569775068.db2.gz	XDXMNCYFOMQSNQ-JWGURIENSA-N	-1	0	469.628	6.530	50	30		JKEARM
O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1	ZINC000101069896	569781063	/nfs/dbraw/zinc/78/10/63/569781063.db2.gz	WCEXOBBXOXXMTA-HOGKFDNTSA-N	-1	0	462.343	5.114	50	30		JKEARM
O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1	ZINC000101069897	569781143	/nfs/dbraw/zinc/78/11/43/569781143.db2.gz	WCEXOBBXOXXMTA-MOBKVPTQSA-N	-1	0	462.343	5.114	50	30		JKEARM
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000101287083	569789351	/nfs/dbraw/zinc/78/93/51/569789351.db2.gz	ZBQLZEOHKRJZBH-MRJHHRETSA-N	-1	0	485.323	5.481	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N	ZINC000101457255	569798359	/nfs/dbraw/zinc/79/83/59/569798359.db2.gz	ZGUIYSFCQMPNJZ-LEWJYISDSA-N	-1	0	490.386	5.358	50	30		JKEARM
CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])sc(C)c1-c1ccc2cc(OC)ccc2c1	ZINC000038178080	569799930	/nfs/dbraw/zinc/79/99/30/569799930.db2.gz	BMEDKNYYXHUTOS-MZJWZYIUSA-N	-1	0	490.537	6.426	50	30		JKEARM
CC/N=C1/S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)N1CC	ZINC000101645643	569802335	/nfs/dbraw/zinc/80/23/35/569802335.db2.gz	OHYVUVDGMAXJFB-DBPHPPTCSA-N	-1	0	489.391	5.038	50	30		JKEARM
CCCCCCCCCCCCCCCCCCC(=O)Nc1c(O)c(C)c(C)cc1S(=O)(=O)[O-]	ZINC000102056421	569809188	/nfs/dbraw/zinc/80/91/88/569809188.db2.gz	ITMFCFRXIBIRCP-UHFFFAOYSA-N	-1	0	497.742	7.846	50	30		JKEARM
O=C([N-]CCc1cccc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000102064342	569809312	/nfs/dbraw/zinc/80/93/12/569809312.db2.gz	BAYNQSWLMGYQIC-UHFFFAOYSA-N	-1	0	483.680	5.440	50	30		JKEARM
CCCCCCCCCCCCC/C=C/C[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(=O)[nH][nH]c2c1	ZINC000102099232	569809689	/nfs/dbraw/zinc/80/96/89/569809689.db2.gz	BBKDUXAZPJFYJW-IBUXMESJSA-N	-1	0	471.642	6.533	50	30		JKEARM
CCOc1cc(C(=O)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1OCc1ccncc1	ZINC000040153179	569820417	/nfs/dbraw/zinc/82/04/17/569820417.db2.gz	XMPGMOVVIFMNDB-UHFFFAOYSA-N	-1	0	481.357	5.060	50	30		JKEARM
CCOC(=O)c1c(/N=C\c2cc(Br)c([O-])c(Br)c2)sc2c1CCCC2	ZINC000102784920	569823949	/nfs/dbraw/zinc/82/39/49/569823949.db2.gz	OSKKDVXTIOWJAP-NKVSQWTQSA-N	-1	0	487.213	5.785	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(F)cc1	ZINC000102862742	569825176	/nfs/dbraw/zinc/82/51/76/569825176.db2.gz	XSNVSQMCSWMBSA-YDJIHCHBSA-N	-1	0	493.447	5.109	50	30		JKEARM
COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1	ZINC000102862707	569825250	/nfs/dbraw/zinc/82/52/50/569825250.db2.gz	QFBUHSNGSWUJBC-COUQNMRISA-N	-1	0	488.540	5.687	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102866402	569825716	/nfs/dbraw/zinc/82/57/16/569825716.db2.gz	SQYBUNUHMAZTQM-WOOAAIBNSA-N	-1	0	450.903	5.477	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1	ZINC000102874565	569826132	/nfs/dbraw/zinc/82/61/32/569826132.db2.gz	VKUXASXOVZAIPI-MOBKVPTQSA-N	-1	0	490.968	5.975	50	30		JKEARM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102875900	569826378	/nfs/dbraw/zinc/82/63/78/569826378.db2.gz	BQZACEOXTHRFNI-YDJIHCHBSA-N	-1	0	467.930	5.205	50	30		JKEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1Cl	ZINC000102928387	569827096	/nfs/dbraw/zinc/82/70/96/569827096.db2.gz	KRIWSMLYXDVXLZ-YDJIHCHBSA-N	-1	0	499.748	5.132	50	30		JKEARM
CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccccc3F)sc2c1	ZINC000102928242	569827178	/nfs/dbraw/zinc/82/71/78/569827178.db2.gz	PHVFHRDYEXTVTE-NHFXJNLRSA-N	-1	0	480.542	5.522	50	30		JKEARM
Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccccc3F)sc2c1	ZINC000102929056	569827638	/nfs/dbraw/zinc/82/76/38/569827638.db2.gz	HBYFLEHSMJXVTC-LFVOPCPISA-N	-1	0	450.516	5.432	50	30		JKEARM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Cl)cc2)o1	ZINC000102929608	569827757	/nfs/dbraw/zinc/82/77/57/569827757.db2.gz	GBMSNZKQEOGGNL-OBVHCKHUSA-N	-1	0	478.957	6.094	50	30		JKEARM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102930649	569828010	/nfs/dbraw/zinc/82/80/10/569828010.db2.gz	PTEYJNTZDBELLY-MOBKVPTQSA-N	-1	0	492.503	5.600	50	30		JKEARM
O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1	ZINC000102930776	569828175	/nfs/dbraw/zinc/82/81/75/569828175.db2.gz	DXYHZMKXNWWEBT-NHFXJNLRSA-N	-1	0	466.440	5.340	50	30		JKEARM
COc1cc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C	ZINC000102931584	569828403	/nfs/dbraw/zinc/82/84/03/569828403.db2.gz	GBUYBVSYEODCHW-SBXHHDGASA-N	-1	0	494.519	5.182	50	30		JKEARM
Cc1cc(C(=O)C(C#N)=C([O-])c2cccc(NC(=O)c3ccco3)c2)c(C)n1-c1ccc(C)c(C)c1	ZINC000103613842	569836664	/nfs/dbraw/zinc/83/66/64/569836664.db2.gz	RYKLGCCPKHQWAB-VWLOTQADSA-N	-1	0	479.536	5.762	50	30		JKEARM
CCOC(=O)c1ccc(N=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1	ZINC000103852110	569838415	/nfs/dbraw/zinc/83/84/15/569838415.db2.gz	OLWNANRWXVGYCS-OPEKNORGSA-N	-1	0	460.437	5.134	50	30		JKEARM
O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000104078903	569840516	/nfs/dbraw/zinc/84/05/16/569840516.db2.gz	ZOXREWXJZLKASB-NHFXJNLRSA-N	-1	0	452.825	5.014	50	30		JKEARM
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000104840651	569846576	/nfs/dbraw/zinc/84/65/76/569846576.db2.gz	BKRDALPPYAJHPI-QHCPKHFHSA-N	-1	0	484.722	6.732	50	30		JKEARM
O=c1c(C=NC(c2ccccc2)c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000105393865	569853013	/nfs/dbraw/zinc/85/30/13/569853013.db2.gz	JFIQUCZSERQJGG-COEJQBHMSA-N	-1	0	474.520	5.949	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cc(C(F)(F)F)ccc1Cl	ZINC000252462367	570081248	/nfs/dbraw/zinc/08/12/48/570081248.db2.gz	RUEDYIQOMMHWND-UHFFFAOYSA-N	-1	0	498.317	6.326	50	30		JKEARM
CCOc1ccc(NS(=O)(=O)c2ccc(N=Cc3cc(Cl)cc(Cl)c3[O-])cc2)cc1	ZINC000252461871	570081292	/nfs/dbraw/zinc/08/12/92/570081292.db2.gz	NTEYRRIXJBGVKD-UHFFFAOYSA-N	-1	0	465.358	5.649	50	30		JKEARM
O=c1c(N=Nc2c(Cl)cccc2Cl)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1	ZINC000252461440	570081347	/nfs/dbraw/zinc/08/13/47/570081347.db2.gz	MLVXBMQNVQHBEG-UHFFFAOYSA-N	-1	0	454.273	5.121	50	30		JKEARM
CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(Br)cc(Cl)c3[O-])C(=O)N2C)cc1	ZINC000252589662	570083909	/nfs/dbraw/zinc/08/39/09/570083909.db2.gz	AMCJLFVXKHWLTK-IJTBWSOMSA-N	-1	0	495.782	5.219	50	30		JKEARM
COc1cc(Br)c(Br)c(C=Nc2ccc(Br)cc2)c1O	ZINC000252590590	570084034	/nfs/dbraw/zinc/08/40/34/570084034.db2.gz	ATMJMKDZXWFASW-UHFFFAOYSA-N	-1	0	463.951	5.439	50	30		JKEARM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1c(Cl)cccc1Cl	ZINC000252591353	570084068	/nfs/dbraw/zinc/08/40/68/570084068.db2.gz	BAJCBAIYHFECQV-UHFFFAOYSA-N	-1	0	464.765	5.961	50	30		JKEARM
Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c(C)c1	ZINC000252592727	570084182	/nfs/dbraw/zinc/08/41/82/570084182.db2.gz	BFVIEHJCNXNPEW-UHFFFAOYSA-N	-1	0	451.555	5.646	50	30		JKEARM
CN1C(=O)/C(=C\c2ccccc2OCc2cccc(F)c2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000252595818	570084508	/nfs/dbraw/zinc/08/45/08/570084508.db2.gz	CDUSNCXXAXWKLF-KFEXUMGBSA-N	-1	0	462.502	5.337	50	30		JKEARM
CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000252598421	570084753	/nfs/dbraw/zinc/08/47/53/570084753.db2.gz	DADSOXXRPXMJLH-WAJQDEFNSA-N	-1	0	495.782	5.433	50	30		JKEARM
O=C(Nc1cccc(N=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])c1)c1ccc(F)cc1	ZINC000252598456	570084807	/nfs/dbraw/zinc/08/48/07/570084807.db2.gz	DAZBIVBZRDXYJH-UHFFFAOYSA-N	-1	0	458.243	5.205	50	30		JKEARM
O=C([O-])c1ccc(CN2C(=O)/C(=C\c3c(F)cccc3Cl)SC2=Nc2ccccc2)cc1	ZINC000252599151	570084895	/nfs/dbraw/zinc/08/48/95/570084895.db2.gz	DGNBMGQDROLKAP-STVRALQESA-N	-1	0	466.921	5.982	50	30		JKEARM
C=CCOc1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000252598985	570084901	/nfs/dbraw/zinc/08/49/01/570084901.db2.gz	DGCWECCULFOHPD-HRCCQFLKSA-N	-1	0	470.550	5.754	50	30		JKEARM
CCCCCCCCCCCCCCc1ccc(N=Nc2ccc(N(C)CCCC(=O)[O-])cc2)cc1	ZINC000252600756	570085081	/nfs/dbraw/zinc/08/50/81/570085081.db2.gz	DUKDXNUWPVKWID-UHFFFAOYSA-N	-1	0	493.736	9.647	50	30		JKEARM
CCOc1ccc2ccc(OCC)c(/C=C3/SC(=Nc4ccc(C(=O)[O-])cc4)N(C)C3=O)c2c1	ZINC000252602481	570085242	/nfs/dbraw/zinc/08/52/42/570085242.db2.gz	FJAKGTWLSYQVCQ-SMQJIGSPSA-N	-1	0	476.554	5.569	50	30		JKEARM
COc1ccc(-c2nc3ccccc3o2)cc1N=Cc1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000252610044	570086016	/nfs/dbraw/zinc/08/60/16/570086016.db2.gz	HYJAMCWRAAFXCT-UHFFFAOYSA-N	-1	0	468.263	5.630	50	30		JKEARM
COc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000252611267	570086203	/nfs/dbraw/zinc/08/62/03/570086203.db2.gz	IIMOATJKUQYTQH-HYEKDMSNSA-N	-1	0	481.755	5.043	50	30		JKEARM
CCOc1ccc(N=C2S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)N2CC)cc1	ZINC000252617031	570086654	/nfs/dbraw/zinc/08/66/54/570086654.db2.gz	KKTSYKBUXZJRKD-KFEXUMGBSA-N	-1	0	496.972	6.321	50	30		JKEARM
CCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=N[O-]	ZINC000252617153	570086790	/nfs/dbraw/zinc/08/67/90/570086790.db2.gz	KNFINYGTLWGAMD-UHFFFAOYSA-N	-1	0	469.494	6.008	50	30		JKEARM
O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])SC(=Nc2ccccc2)N1c1ccccc1	ZINC000252617555	570086804	/nfs/dbraw/zinc/08/68/04/570086804.db2.gz	KVMFLRITPRBMQY-PNVGRYOSSA-N	-1	0	496.342	5.872	50	30		JKEARM
COc1ccc(-c2nc3cc(N=Cc4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3o2)cc1	ZINC000252617742	570086940	/nfs/dbraw/zinc/08/69/40/570086940.db2.gz	KZGBEEKVTVRWIT-UHFFFAOYSA-N	-1	0	468.263	5.630	50	30		JKEARM
Cc1ccccc1N=C1S/C(=C/c2ccc(OCC(=O)[O-])cc2)C(=O)N1c1ccccc1C	ZINC000252622742	570087675	/nfs/dbraw/zinc/08/76/75/570087675.db2.gz	OBQZHKUPTBELRO-SMQJIGSPSA-N	-1	0	458.539	5.575	50	30		JKEARM
CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)SC1=Nc1cccc(C(=O)[O-])c1	ZINC000252623238	570087695	/nfs/dbraw/zinc/08/76/95/570087695.db2.gz	OMZNUJWXDYCJKU-RXVMHUJQSA-N	-1	0	462.502	5.337	50	30		JKEARM
CN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)SC1=Nc1cccc(C(=O)[O-])c1	ZINC000252623237	570087701	/nfs/dbraw/zinc/08/77/01/570087701.db2.gz	OMZNUJWXDYCJKU-CVFAJBOZSA-N	-1	0	462.502	5.337	50	30		JKEARM
COc1c(Cl)cc(Cl)cc1/C=C1/SC(=Nc2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000252626327	570088471	/nfs/dbraw/zinc/08/84/71/570088471.db2.gz	RAORWUUGLRJOBT-MISVMKEBSA-N	-1	0	471.749	5.587	50	30		JKEARM
[O-]c1c(Cl)cc(Cl)cc1C=Nc1cc(-c2ccc(Br)cc2)nn1-c1ccccc1	ZINC000252627294	570088678	/nfs/dbraw/zinc/08/86/78/570088678.db2.gz	RQZQKIPVIMXSKE-UHFFFAOYSA-N	-1	0	487.184	7.065	50	30		JKEARM
COc1ccc(-c2nc3cc(C)ccc3o2)cc1N=Cc1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000252629379	570089061	/nfs/dbraw/zinc/08/90/61/570089061.db2.gz	UESIZAHRMWIFAD-UHFFFAOYSA-N	-1	0	482.290	5.939	50	30		JKEARM
COc1ccc(-c2nc3cc(C)ccc3o2)cc1N=Cc1cc(Br)cc(Cl)c1[O-]	ZINC000252629288	570089062	/nfs/dbraw/zinc/08/90/62/570089062.db2.gz	UCRKTAXJKBKNPK-UHFFFAOYSA-N	-1	0	471.738	6.684	50	30		JKEARM
CC(C)CN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2[O-])SC1=Nc1ccc(N(C)C)cc1	ZINC000252629386	570089074	/nfs/dbraw/zinc/08/90/74/570089074.db2.gz	UEUVGOVWCSBCTJ-KCCHFVDDSA-N	-1	0	464.418	6.025	50	30		JKEARM
CCCCCCCCn1c2ccccc2nc1N=Cc1cc(Cl)cc(Br)c1[O-]	ZINC000252629640	570089168	/nfs/dbraw/zinc/08/91/68/570089168.db2.gz	UKRFSTWDTMIBHL-UHFFFAOYSA-N	-1	0	462.819	7.269	50	30		JKEARM
COc1cc(/C=C2/SC(=Nc3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)[O-]	ZINC000252629686	570089176	/nfs/dbraw/zinc/08/91/76/570089176.db2.gz	ULNOGPXKLLJDTC-BPXDGAQHSA-N	-1	0	480.586	5.341	50	30		JKEARM
Cc1ccc2oc(-c3cccc(N=Cc4cc(Br)cc(Br)c4[O-])c3)nc2c1	ZINC000252633632	570089627	/nfs/dbraw/zinc/08/96/27/570089627.db2.gz	WEYVYXVRINQPPW-UHFFFAOYSA-N	-1	0	486.163	6.784	50	30		JKEARM
Cc1cc(Cl)ccc1N=Cc1cc(I)cc(I)c1[O-]	ZINC000252634617	570089784	/nfs/dbraw/zinc/08/97/84/570089784.db2.gz	WPFRXZMMQNGVQM-UHFFFAOYSA-N	-1	0	497.501	5.314	50	30		JKEARM
COc1ccc(N=C2S/C(=C\c3cc(Br)cc(Cl)c3[O-])C(=O)N2C)cc1	ZINC000252637174	570090106	/nfs/dbraw/zinc/09/01/06/570090106.db2.gz	XPUHYKWNQHWVQK-KURFGLPPSA-N	-1	0	453.745	5.051	50	30		JKEARM
CCc1ccc(N=C2S/C(=C/c3cc([N+](=O)[O-])ccc3[O-])C(=O)N2c2ccc(CC)cc2)cc1	ZINC000252638103	570090184	/nfs/dbraw/zinc/09/01/84/570090184.db2.gz	XZJDJARLEJEXOZ-GUGSDYAWSA-N	-1	0	473.554	6.234	50	30		JKEARM
CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)SC1=Nc1ccc(OC)cc1	ZINC000252642042	570090569	/nfs/dbraw/zinc/09/05/69/570090569.db2.gz	ZIWUOGHVHTZSPB-TVWUMHKZSA-N	-1	0	482.945	5.931	50	30		JKEARM
CCc1ccc(NC(=O)CSc2nc3ccc(N=Cc4cc([N+](=O)[O-])ccc4[O-])cc3s2)cc1	ZINC000252643498	570090618	/nfs/dbraw/zinc/09/06/18/570090618.db2.gz	ZVBVVMSBWNLAJC-UHFFFAOYSA-N	-1	0	492.582	5.954	50	30		JKEARM
CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000253388625	570095481	/nfs/dbraw/zinc/09/54/81/570095481.db2.gz	MPDGHEJMBKOTSU-XKWBQVGQSA-N	-1	0	470.694	6.413	50	30	biogenic	JKEARM
O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3)C5=O)o2)cc1	ZINC000253414049	570098318	/nfs/dbraw/zinc/09/83/18/570098318.db2.gz	WICOVJYJTLNBNN-CFKHXJFWSA-N	-1	0	478.456	5.702	50	30	biogenic	JKEARM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]34C)[C@@H]12	ZINC000253501979	570102637	/nfs/dbraw/zinc/10/26/37/570102637.db2.gz	SLJTWDNVZKIDAU-FBWIMDFRSA-N	-1	0	454.695	7.298	50	30		JKEARM