smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2C(=O)[C@@H](CC(=O)NCCc3ccccc3)N([N-]C(=O)c3cccnc3)C2=S)cc1	ZINC000000720777	551537227	/nfs/dbraw/zinc/53/72/27/551537227.db2.gz	ZDEWEABPSKLAHM-JOCHJYFZSA-N	-1	3	503.584	2.486	50	0		KEAAHM
COc1ccc(N2C(=O)[C@H](CC(=O)NCCc3ccccc3)N([N-]C(=O)c3cccnc3)C2=S)cc1	ZINC000000720778	551537167	/nfs/dbraw/zinc/53/71/67/551537167.db2.gz	ZDEWEABPSKLAHM-QFIPXVFZSA-N	-1	3	503.584	2.486	50	0		KEAAHM
COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1OC	ZINC000001860161	551716915	/nfs/dbraw/zinc/71/69/15/551716915.db2.gz	BFVULHUEMWTOGA-QFIPXVFZSA-N	-1	3	588.948	2.138	50	0		KEAAHM
COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1OC	ZINC000001860164	551716863	/nfs/dbraw/zinc/71/68/63/551716863.db2.gz	BFVULHUEMWTOGA-JOCHJYFZSA-N	-1	3	588.948	2.138	50	0		KEAAHM
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c(=O)[n-]c1=O	ZINC000002655877	552149200	/nfs/dbraw/zinc/14/92/00/552149200.db2.gz	FCTIPEMIEKNTQL-UHFFFAOYSA-N	-1	3	593.662	2.446	50	0		KEAAHM
CCOC(=O)CSc1nnc([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)s1	ZINC000002710177	552160713	/nfs/dbraw/zinc/16/07/13/552160713.db2.gz	ZWIFDMQRUPYCMM-UHFFFAOYSA-N	-1	3	507.015	2.120	50	0		KEAAHM
NS(=O)(=O)c1ccc(-n2ncc3c2nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[n-]c3=O)cc1	ZINC000002718464	552163426	/nfs/dbraw/zinc/16/34/26/552163426.db2.gz	VWAKSQKHAGNDDA-UHFFFAOYSA-N	-1	3	540.505	2.386	50	0		KEAAHM
CCOc1ccc(NC(=O)CSc2nc3c(cnn3-c3ccc(S(N)(=O)=O)cc3)c(=O)[n-]2)cc1	ZINC000002718470	552163443	/nfs/dbraw/zinc/16/34/43/552163443.db2.gz	HRRNDQRXPXGAMJ-UHFFFAOYSA-N	-1	3	500.562	2.298	50	0		KEAAHM
NS(=O)(=O)c1ccc(-n2ncc3c2nc(SCC(=O)Nc2ccc(Br)cc2)[n-]c3=O)cc1	ZINC000002718471	552163411	/nfs/dbraw/zinc/16/34/11/552163411.db2.gz	ZRJSZRCMGOSUSK-UHFFFAOYSA-N	-1	3	535.405	2.250	50	0		KEAAHM
Cn1c(N)c(C(=O)CSc2nc3nc(-c4cccs4)cc(C(F)(F)F)c3c(=O)[n-]2)c(=O)n(C)c1=O	ZINC000003248497	552321469	/nfs/dbraw/zinc/32/14/69/552321469.db2.gz	WACJJCDSZRPPAS-UHFFFAOYSA-N	-1	3	524.506	2.432	50	0		KEAAHM
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])Nc1ccc(OC(F)(F)F)cc1	ZINC000003255767	552324092	/nfs/dbraw/zinc/32/40/92/552324092.db2.gz	NWBIWOXFTVEJQY-UHFFFAOYSA-N	-1	3	504.439	2.107	50	0	in-vitro,metabolite	KEAAHM
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])NC(c1ccccc1)c1ccccc1	ZINC000003255784	552324161	/nfs/dbraw/zinc/32/41/61/552324161.db2.gz	ZOXDWAXQRMGBLA-UHFFFAOYSA-N	-1	3	510.568	2.476	50	0		KEAAHM
CCOc1ccc(-n2c([S-])c(C(=O)[N-]c3ccc(S(=O)(=O)N4CCOCC4)cc3)[n+]3cc(C(N)=O)ccc23)cc1	ZINC000003342797	552363713	/nfs/dbraw/zinc/36/37/13/552363713.db2.gz	COORZFOJHWACCQ-UHFFFAOYSA-O	-1	3	582.684	2.276	50	0		KEAAHM
CC(C)(C)c1ccc(C(=O)N2CCC[C@@H](C(=O)[N-]N3S(=O)(=O)c4ccccc4S3(=O)=O)C2)cc1	ZINC000003583967	552391562	/nfs/dbraw/zinc/39/15/62/552391562.db2.gz	XIFJOFAKQCUWGJ-QGZVFWFLSA-N	-1	3	505.618	2.261	50	0		KEAAHM
CC(C)(C)c1ccc(C(=O)N2CCC[C@H](C(=O)[N-]N3S(=O)(=O)c4ccccc4S3(=O)=O)C2)cc1	ZINC000003583971	552391544	/nfs/dbraw/zinc/39/15/44/552391544.db2.gz	XIFJOFAKQCUWGJ-KRWDZBQOSA-N	-1	3	505.618	2.261	50	0		KEAAHM
COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]23)c1[O-]	ZINC000003626457	552395637	/nfs/dbraw/zinc/39/56/37/552395637.db2.gz	VLWRXMRSGQKWDZ-PUFAWVJESA-N	-1	3	513.572	2.386	50	0		KEAAHM
O=C([N-]N1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(NC(=O)c3ccncc3)C4=O)cc2C1=O)c1ccncc1	ZINC000004065234	552432111	/nfs/dbraw/zinc/43/21/11/552432111.db2.gz	VSSAPSWFVPREBW-UHFFFAOYSA-N	-1	3	532.472	2.026	50	0		KEAAHM
O=C([N-]N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(NC(=O)c3ccncc3)C4=O)cc2C1=O)c1ccncc1	ZINC000004065245	552432162	/nfs/dbraw/zinc/43/21/62/552432162.db2.gz	INZVHZDGIDIMKR-UHFFFAOYSA-N	-1	3	548.471	2.151	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)COc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004258493	552453627	/nfs/dbraw/zinc/45/36/27/552453627.db2.gz	FHAFYTMDIMBRQD-IEAFHPEVSA-N	-1	3	592.525	2.255	50	0	biogenic	KEAAHM
Cc1c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H]3CCOC3=O)c2)c(=O)n(-c2ccccc2)n1C	ZINC000006132043	552535214	/nfs/dbraw/zinc/53/52/14/552535214.db2.gz	MNLOJYFFYXOKBW-GOSISDBHSA-N	-1	3	505.936	2.411	50	0		KEAAHM
Cc1c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H]3CCOC3=O)c2)c(=O)n(-c2ccccc2)n1C	ZINC000006132045	552535242	/nfs/dbraw/zinc/53/52/42/552535242.db2.gz	MNLOJYFFYXOKBW-SFHVURJKSA-N	-1	3	505.936	2.411	50	0		KEAAHM
Cc1c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C)C(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C	ZINC000006144532	552546632	/nfs/dbraw/zinc/54/66/32/552546632.db2.gz	SVZLCNWXVYKVOS-KRWDZBQOSA-N	-1	3	563.032	2.343	50	0		KEAAHM
Cc1c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H](C)C(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C	ZINC000006144533	552546700	/nfs/dbraw/zinc/54/67/00/552546700.db2.gz	SVZLCNWXVYKVOS-QGZVFWFLSA-N	-1	3	563.032	2.343	50	0		KEAAHM
COc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2[O-])cc1OC	ZINC000006181020	552561354	/nfs/dbraw/zinc/56/13/54/552561354.db2.gz	SJZPEWZPVAVKAO-UHFFFAOYSA-N	-1	3	557.625	2.045	50	0		KEAAHM
COc1ccc(Cl)cc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NCCN3CCOCC3)c([O-])c2c1	ZINC000006181279	552561584	/nfs/dbraw/zinc/56/15/84/552561584.db2.gz	FQZBYKMXRZQQIY-UHFFFAOYSA-N	-1	3	535.022	2.077	50	0		KEAAHM
COc1ccc(Cl)cc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCOCC3)c([O-])c2c1	ZINC000006181291	552561689	/nfs/dbraw/zinc/56/16/89/552561689.db2.gz	IVFZXVQQQCNGLO-UHFFFAOYSA-N	-1	3	549.049	2.467	50	0		KEAAHM
COc1ccc(Cl)cc1N(C)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCCN3CCOCC3)c(=O)c2c1	ZINC000006181291	552561687	/nfs/dbraw/zinc/56/16/87/552561687.db2.gz	IVFZXVQQQCNGLO-UHFFFAOYSA-N	-1	3	549.049	2.467	50	0		KEAAHM
COC(CNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1[O-])OC	ZINC000006296743	552579377	/nfs/dbraw/zinc/57/93/77/552579377.db2.gz	NGQODBZOTHDPRU-UHFFFAOYSA-N	-1	3	524.393	2.464	50	0		KEAAHM
COc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1	ZINC000008590592	553082009	/nfs/dbraw/zinc/08/20/09/553082009.db2.gz	KTGBBDLQDXYPFD-FQEVSTJZSA-N	-1	3	517.482	2.044	50	0		KEAAHM
COc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1	ZINC000008590593	553082005	/nfs/dbraw/zinc/08/20/05/553082005.db2.gz	KTGBBDLQDXYPFD-HXUWFJFHSA-N	-1	3	517.482	2.044	50	0		KEAAHM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccccc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000008647922	553106500	/nfs/dbraw/zinc/10/65/00/553106500.db2.gz	NNWAGEQDNUVUNB-RKFAPSRVSA-N	-1	3	558.536	2.280	50	0		KEAAHM
COc1ccc(CC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2[O-])cc1	ZINC000008647923	553106471	/nfs/dbraw/zinc/10/64/71/553106471.db2.gz	SKCWBCIWBVERLQ-XYPQWYOHSA-N	-1	3	588.562	2.288	50	0		KEAAHM
O=c1cc(CSc2nnnn2-c2ccccc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[n-]1	ZINC000008758039	553137023	/nfs/dbraw/zinc/13/70/23/553137023.db2.gz	YVAZYTKADZFLCC-UHFFFAOYSA-N	-1	3	504.576	2.089	50	0		KEAAHM
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1	ZINC000008815730	553151675	/nfs/dbraw/zinc/15/16/75/553151675.db2.gz	DUORJYRPZRHCDK-UHFFFAOYSA-N	-1	3	501.542	2.279	50	0		KEAAHM
O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(F)cc1)NCc1ccccc1Cl	ZINC000009382045	553252941	/nfs/dbraw/zinc/25/29/41/553252941.db2.gz	PZBADEDJAROELB-UHFFFAOYSA-N	-1	3	500.943	2.436	50	0		KEAAHM
O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NCc1ccc(F)cc1	ZINC000009382088	553252961	/nfs/dbraw/zinc/25/29/61/553252961.db2.gz	ARAFDVSLZFVRCC-UHFFFAOYSA-N	-1	3	500.943	2.436	50	0		KEAAHM
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccccc4OC)o3)cc2)CC1	ZINC000009412604	553257619	/nfs/dbraw/zinc/25/76/19/553257619.db2.gz	BXFREMBFWSOCTD-UHFFFAOYSA-N	-1	3	515.548	2.460	50	0		KEAAHM
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccc(OC)cc3OC)o2)cc1	ZINC000009412829	553257893	/nfs/dbraw/zinc/25/78/93/553257893.db2.gz	MAHVPMGTUILCHL-UHFFFAOYSA-N	-1	3	520.564	2.290	50	0		KEAAHM
CCOC(=O)N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)c4ccc(F)cc4)cc3c2[O-])CC1	ZINC000009490572	553273901	/nfs/dbraw/zinc/27/39/01/553273901.db2.gz	QNDXWAUCCGBPNA-UHFFFAOYSA-N	-1	3	516.551	2.407	50	0		KEAAHM
O=C(c1ccco1)N1CCN(C(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)CC1	ZINC000009692563	553297890	/nfs/dbraw/zinc/29/78/90/553297890.db2.gz	KTLBTVDHAQYSKK-FQEVSTJZSA-N	-1	3	511.585	2.289	50	0		KEAAHM
O=C(c1ccco1)N1CCN(C(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)CC1	ZINC000009692564	553297915	/nfs/dbraw/zinc/29/79/15/553297915.db2.gz	KTLBTVDHAQYSKK-HXUWFJFHSA-N	-1	3	511.585	2.289	50	0		KEAAHM
CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1	ZINC000012364401	553359641	/nfs/dbraw/zinc/35/96/41/553359641.db2.gz	HRCJALSTULENBQ-IBGZPJMESA-N	-1	3	502.446	2.116	50	0		KEAAHM
CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1	ZINC000012364403	553359652	/nfs/dbraw/zinc/35/96/52/553359652.db2.gz	HRCJALSTULENBQ-LJQANCHMSA-N	-1	3	502.446	2.116	50	0		KEAAHM
O=C(COc1ccc(Cl)cc1S(=O)(=O)[N-]CCOc1cccc2cccnc21)N1CCOCC1	ZINC000012375244	553361089	/nfs/dbraw/zinc/36/10/89/553361089.db2.gz	NEMBWCVZRLUSSI-UHFFFAOYSA-N	-1	3	505.980	2.483	50	0		KEAAHM
CCOc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)N(CCOC)CCOC)c([O-])c2c1	ZINC000013118824	553449114	/nfs/dbraw/zinc/44/91/14/553449114.db2.gz	VWLUAQVZOLSPAX-UHFFFAOYSA-N	-1	3	517.604	2.487	50	0		KEAAHM
CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@@H]1NC(=O)[N-]C1=O)c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000013138420	553453788	/nfs/dbraw/zinc/45/37/88/553453788.db2.gz	LSMOFCCEXLLQSA-CCLHPLFOSA-N	-1	3	524.622	2.033	50	0		KEAAHM
CC[C@@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@@H]1NC(=O)[N-]C1=O)c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000013138422	553453782	/nfs/dbraw/zinc/45/37/82/553453782.db2.gz	LSMOFCCEXLLQSA-DCFHFQCYSA-N	-1	3	524.622	2.033	50	0		KEAAHM
CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@H]1NC(=O)[N-]C1=O)c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000013138423	553453772	/nfs/dbraw/zinc/45/37/72/553453772.db2.gz	LSMOFCCEXLLQSA-NFQMXDRXSA-N	-1	3	524.622	2.033	50	0		KEAAHM
CC[C@@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@H]1NC(=O)[N-]C1=O)c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000013138424	553453797	/nfs/dbraw/zinc/45/37/97/553453797.db2.gz	LSMOFCCEXLLQSA-HRFSGMKKSA-N	-1	3	524.622	2.033	50	0		KEAAHM
CCOC(=O)N1CCC(NC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)CC1	ZINC000013521316	553468310	/nfs/dbraw/zinc/46/83/10/553468310.db2.gz	RWQZPRARCVMMEX-IBGZPJMESA-N	-1	3	503.606	2.448	50	0		KEAAHM
CCOC(=O)N1CCC(NC(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)CC1	ZINC000013521320	553468286	/nfs/dbraw/zinc/46/82/86/553468286.db2.gz	RWQZPRARCVMMEX-LJQANCHMSA-N	-1	3	503.606	2.448	50	0		KEAAHM
CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1	ZINC000013521444	553468270	/nfs/dbraw/zinc/46/82/70/553468270.db2.gz	VRPCOWHSUHLCQK-UHFFFAOYSA-N	-1	3	502.549	2.003	50	0		KEAAHM
O=c1[n-]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c1nnn2Cc1ccc2c(c1)OCCO2	ZINC000015941219	553543413	/nfs/dbraw/zinc/54/34/13/553543413.db2.gz	LXYQMSBTIXDXAN-UHFFFAOYSA-N	-1	3	508.560	2.315	50	0		KEAAHM
O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2	ZINC000015941234	553543420	/nfs/dbraw/zinc/54/34/20/553543420.db2.gz	YLBGTXGDKKGIGN-QGZVFWFLSA-N	-1	3	508.560	2.315	50	0		KEAAHM
O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2	ZINC000015941236	553543423	/nfs/dbraw/zinc/54/34/23/553543423.db2.gz	YLBGTXGDKKGIGN-KRWDZBQOSA-N	-1	3	508.560	2.315	50	0		KEAAHM
COC(=O)c1ccc(Cn2nnc3c2nc([C@@H]2CCCN(S(=O)(=O)c4ccccc4)C2)[n-]c3=O)cc1	ZINC000015962644	553547206	/nfs/dbraw/zinc/54/72/06/553547206.db2.gz	KZYBSMBTRQTOKZ-GOSISDBHSA-N	-1	3	508.560	2.330	50	0		KEAAHM
COC(=O)c1ccc(Cn2nnc3c2nc([C@H]2CCCN(S(=O)(=O)c4ccccc4)C2)[n-]c3=O)cc1	ZINC000015962646	553547167	/nfs/dbraw/zinc/54/71/67/553547167.db2.gz	KZYBSMBTRQTOKZ-SFHVURJKSA-N	-1	3	508.560	2.330	50	0		KEAAHM
COc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2F)cc1	ZINC000016955009	553584902	/nfs/dbraw/zinc/58/49/02/553584902.db2.gz	AHXAFCLMZYLKFJ-UHFFFAOYSA-N	-1	3	500.487	2.252	50	0		KEAAHM
COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2F)c1	ZINC000016960640	553585670	/nfs/dbraw/zinc/58/56/70/553585670.db2.gz	TWAXTUHGPNCDGC-UHFFFAOYSA-N	-1	3	500.487	2.252	50	0		KEAAHM
COc1ccc(CCN2C(=O)N[C@@]([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C2=O)cc1OC	ZINC000017337666	553593643	/nfs/dbraw/zinc/59/36/43/553593643.db2.gz	RDSITMDEQSDEAR-NRFANRHFSA-N	-1	3	544.508	2.198	50	0		KEAAHM
COc1ccc(CCN2C(=O)N[C@]([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C2=O)cc1OC	ZINC000017337669	553593719	/nfs/dbraw/zinc/59/37/19/553593719.db2.gz	RDSITMDEQSDEAR-OAQYLSRUSA-N	-1	3	544.508	2.198	50	0		KEAAHM
COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2[O-])cc1OC	ZINC000017466001	553596582	/nfs/dbraw/zinc/59/65/82/553596582.db2.gz	FGKGAGCSVJHSOI-UHFFFAOYSA-N	-1	3	528.583	2.404	50	0		KEAAHM
O=C([C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1)N1CC(=O)N(CCc2ccccc2)C(=O)C1	ZINC000020116417	553697425	/nfs/dbraw/zinc/69/74/25/553697425.db2.gz	YYUVHPGWOFJEGK-OAQYLSRUSA-N	-1	3	511.625	2.078	50	0		KEAAHM
O=C([C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1)N1CC(=O)N(CCc2ccccc2)C(=O)C1	ZINC000020116419	553697462	/nfs/dbraw/zinc/69/74/62/553697462.db2.gz	YYUVHPGWOFJEGK-NRFANRHFSA-N	-1	3	511.625	2.078	50	0		KEAAHM
O=C(NCCCN1CCOCC1)[C@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1	ZINC000020154209	553598676	/nfs/dbraw/zinc/59/86/76/553598676.db2.gz	UPTMMPNJFXDIRG-GOSISDBHSA-N	-1	3	502.456	2.369	50	0		KEAAHM
O=C(NCCCN1CCOCC1)[C@@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1	ZINC000020154211	553598593	/nfs/dbraw/zinc/59/85/93/553598593.db2.gz	UPTMMPNJFXDIRG-SFHVURJKSA-N	-1	3	502.456	2.369	50	0		KEAAHM
COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(Cc5ccccc5)CC4)[nH]c3c2cc1OC	ZINC000020234152	553620027	/nfs/dbraw/zinc/62/00/27/553620027.db2.gz	ZRWTZTDNAKHXPU-LJQANCHMSA-N	-1	3	507.616	2.496	50	0		KEAAHM
COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(Cc5ccccc5)CC4)[nH]c3c2cc1OC	ZINC000020234156	553619926	/nfs/dbraw/zinc/61/99/26/553619926.db2.gz	ZRWTZTDNAKHXPU-IBGZPJMESA-N	-1	3	507.616	2.496	50	0		KEAAHM
O=C([C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21)N1CCN(c2ccccn2)CC1	ZINC000020235548	553622037	/nfs/dbraw/zinc/62/20/37/553622037.db2.gz	XMCWRZGQPAGDAB-HXUWFJFHSA-N	-1	3	508.629	2.325	50	0		KEAAHM
O=C([C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21)N1CCN(c2ccccn2)CC1	ZINC000020235552	553622233	/nfs/dbraw/zinc/62/22/33/553622233.db2.gz	XMCWRZGQPAGDAB-FQEVSTJZSA-N	-1	3	508.629	2.325	50	0		KEAAHM
CCOC(=O)N1CCC(NC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)CC1	ZINC000020235690	553622222	/nfs/dbraw/zinc/62/22/22/553622222.db2.gz	ZIWKIBAICHNEQS-LJQANCHMSA-N	-1	3	517.633	2.318	50	0		KEAAHM
CCOC(=O)N1CCC(NC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)CC1	ZINC000020235694	553622177	/nfs/dbraw/zinc/62/21/77/553622177.db2.gz	ZIWKIBAICHNEQS-IBGZPJMESA-N	-1	3	517.633	2.318	50	0		KEAAHM
COc1ccc(N(CC(=O)Nc2nc3ccc(C)cc3s2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1	ZINC000020280481	553630960	/nfs/dbraw/zinc/63/09/60/553630960.db2.gz	HXMOGKWALABLDR-UHFFFAOYSA-N	-1	3	515.573	2.132	50	0		KEAAHM
CCOc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1	ZINC000020280504	553630927	/nfs/dbraw/zinc/63/09/27/553630927.db2.gz	ZOIRPZSRAITGSE-OAQYLSRUSA-N	-1	3	512.588	2.159	50	0		KEAAHM
CCOc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1	ZINC000020280507	553630972	/nfs/dbraw/zinc/63/09/72/553630972.db2.gz	ZOIRPZSRAITGSE-NRFANRHFSA-N	-1	3	512.588	2.159	50	0		KEAAHM
CC(=O)c1cccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccccc4F)CC2)[n-]c3=O)c1	ZINC000020444583	553649579	/nfs/dbraw/zinc/64/95/79/553649579.db2.gz	RPTHLXHVSBZSBV-UHFFFAOYSA-N	-1	3	510.551	2.473	50	0		KEAAHM
CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)cc1	ZINC000020463075	553656493	/nfs/dbraw/zinc/65/64/93/553656493.db2.gz	GNTUXCNHGCBWCT-UHFFFAOYSA-N	-1	3	510.551	2.473	50	0		KEAAHM
CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4F)c(=O)[n-]3)CC2)cc1	ZINC000020463081	553656315	/nfs/dbraw/zinc/65/63/15/553656315.db2.gz	VMPUUUMCJIZNKS-UHFFFAOYSA-N	-1	3	510.551	2.473	50	0		KEAAHM
CCOCCCn1c(=O)c2ccc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)cc2[n-]c1=S	ZINC000020644020	553683769	/nfs/dbraw/zinc/68/37/69/553683769.db2.gz	ISBUYICHKHBXJA-UHFFFAOYSA-N	-1	3	501.653	2.058	50	0		KEAAHM
CCc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCCN4CCOCC4)c([O-])c3c2)cc1	ZINC000020677288	553687651	/nfs/dbraw/zinc/68/76/51/553687651.db2.gz	MNJJDAFIVPCJQJ-UHFFFAOYSA-N	-1	3	512.632	2.368	50	0		KEAAHM
CCc1ccc(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCN4CCOCC4)c(=O)c3c2)cc1	ZINC000020677288	553687649	/nfs/dbraw/zinc/68/76/49/553687649.db2.gz	MNJJDAFIVPCJQJ-UHFFFAOYSA-N	-1	3	512.632	2.368	50	0		KEAAHM
CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCN3CCOCC3)c([O-])c2c1	ZINC000020677365	553687704	/nfs/dbraw/zinc/68/77/04/553687704.db2.gz	CKCZQWXZASJXOH-UHFFFAOYSA-N	-1	3	504.996	2.069	50	0		KEAAHM
Cc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCCN4CCOCC4)c([O-])c3c2)cc1C	ZINC000020677431	553687772	/nfs/dbraw/zinc/68/77/72/553687772.db2.gz	WUVYUQPOUYYWGG-UHFFFAOYSA-N	-1	3	512.632	2.422	50	0		KEAAHM
Cc1ccc(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCN4CCOCC4)c(=O)c3c2)cc1C	ZINC000020677431	553687770	/nfs/dbraw/zinc/68/77/70/553687770.db2.gz	WUVYUQPOUYYWGG-UHFFFAOYSA-N	-1	3	512.632	2.422	50	0		KEAAHM
Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCCN4CCOCC4)c([O-])c3c2)c1	ZINC000020677478	553687745	/nfs/dbraw/zinc/68/77/45/553687745.db2.gz	VVCUIXVUWWUELT-UHFFFAOYSA-N	-1	3	512.632	2.422	50	0		KEAAHM
Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCN4CCOCC4)c(=O)c3c2)c1	ZINC000020677478	553687744	/nfs/dbraw/zinc/68/77/44/553687744.db2.gz	VVCUIXVUWWUELT-UHFFFAOYSA-N	-1	3	512.632	2.422	50	0		KEAAHM
CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCOCC3)c([O-])c2c1	ZINC000020677684	553687723	/nfs/dbraw/zinc/68/77/23/553687723.db2.gz	XOBWZJIGUFNETA-UHFFFAOYSA-N	-1	3	516.595	2.335	50	0		KEAAHM
CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCCN3CCOCC3)c(=O)c2c1	ZINC000020677684	553687722	/nfs/dbraw/zinc/68/77/22/553687722.db2.gz	XOBWZJIGUFNETA-UHFFFAOYSA-N	-1	3	516.595	2.335	50	0		KEAAHM
CCc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCOCC3)c([O-])c2c1	ZINC000020765270	553696980	/nfs/dbraw/zinc/69/69/80/553696980.db2.gz	DDQQSHXBZGECSS-UHFFFAOYSA-N	-1	3	512.632	2.368	50	0		KEAAHM
CCc1ccccc1N(C)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCCN3CCOCC3)c(=O)c2c1	ZINC000020765270	553696978	/nfs/dbraw/zinc/69/69/78/553696978.db2.gz	DDQQSHXBZGECSS-UHFFFAOYSA-N	-1	3	512.632	2.368	50	0		KEAAHM
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)NCCCN1CCCC1=O	ZINC000025422181	553808623	/nfs/dbraw/zinc/80/86/23/553808623.db2.gz	XGCVXMFVRSDCGJ-UHFFFAOYSA-N	-1	3	507.996	2.104	50	0		KEAAHM
COC(=O)C1CCN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)CC1	ZINC000025424285	553808918	/nfs/dbraw/zinc/80/89/18/553808918.db2.gz	DAOLNLKRLWOXBJ-UHFFFAOYSA-N	-1	3	508.980	2.387	50	0		KEAAHM
CCOC(=O)c1[n-]c(COC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)c(C(=O)OCC)c1C	ZINC000032691738	553873182	/nfs/dbraw/zinc/87/31/82/553873182.db2.gz	RHSSBDWQKXYNKD-UHFFFAOYSA-N	-1	3	505.549	2.239	50	0		KEAAHM
COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)NCCCN1CCN(c3cccc(C)c3)[C@@H](C)C1)c2=O	ZINC000032959226	553882037	/nfs/dbraw/zinc/88/20/37/553882037.db2.gz	JDLMCKKQKWFIDY-IBGZPJMESA-N	-1	3	523.659	2.497	50	0		KEAAHM
O=C(c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(Br)cc2)c1)N1CCOCC1	ZINC000033032943	553891758	/nfs/dbraw/zinc/89/17/58/553891758.db2.gz	CIQBQZJMSXIFRY-UHFFFAOYSA-N	-1	3	509.426	2.132	50	0		KEAAHM
O=C(c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1)N1CCN(c2ccccn2)CC1	ZINC000033033008	553891620	/nfs/dbraw/zinc/89/16/20/553891620.db2.gz	SPYDOGSUWCMIQG-UHFFFAOYSA-N	-1	3	506.632	2.254	50	0		KEAAHM
CCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000033033100	553891827	/nfs/dbraw/zinc/89/18/27/553891827.db2.gz	MIAJKICAMWLCDK-UHFFFAOYSA-N	-1	3	508.044	2.149	50	0		KEAAHM
CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1	ZINC000033033188	553892273	/nfs/dbraw/zinc/89/22/73/553892273.db2.gz	BXHOFGFMWXTKMS-UHFFFAOYSA-N	-1	3	501.653	2.146	50	0		KEAAHM
Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)N(C)CC(=O)N3CCCC3)ccc2N2CCNCC2)c1	ZINC000033033217	553892255	/nfs/dbraw/zinc/89/22/55/553892255.db2.gz	ASFNCWYKFHNBMY-UHFFFAOYSA-N	-1	3	513.664	2.208	50	0		KEAAHM
CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cc(C)ccc2C)c1	ZINC000033033220	553892209	/nfs/dbraw/zinc/89/22/09/553892209.db2.gz	OSTFMAQTRMMBTQ-UHFFFAOYSA-N	-1	3	515.680	2.454	50	0		KEAAHM
CCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cc(C)ccc2C)c1	ZINC000033033222	553892264	/nfs/dbraw/zinc/89/22/64/553892264.db2.gz	GYBGWLYQTOMMLA-UHFFFAOYSA-N	-1	3	501.653	2.112	50	0		KEAAHM
CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)cc2C)c1	ZINC000033033334	553892280	/nfs/dbraw/zinc/89/22/80/553892280.db2.gz	IHWZGEXBNHVXRV-UHFFFAOYSA-N	-1	3	515.680	2.454	50	0		KEAAHM
CCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)c(C)c2)c1	ZINC000033033365	553892619	/nfs/dbraw/zinc/89/26/19/553892619.db2.gz	ZRZRJCPUACDSSV-UHFFFAOYSA-N	-1	3	501.653	2.112	50	0		KEAAHM
CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)CC(=O)N(CC)CC)ccc2N2CCNCC2)cc1	ZINC000033033477	553892652	/nfs/dbraw/zinc/89/26/52/553892652.db2.gz	KXZVFPZKBBMICV-UHFFFAOYSA-N	-1	3	515.680	2.400	50	0		KEAAHM
CCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(CC)cc2)c1	ZINC000033033479	553892516	/nfs/dbraw/zinc/89/25/16/553892516.db2.gz	XLVBEPAMURHLKP-UHFFFAOYSA-N	-1	3	501.653	2.058	50	0		KEAAHM
CCOC(=O)N1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccccc3C)c2)CC1	ZINC000033033492	553892546	/nfs/dbraw/zinc/89/25/46/553892546.db2.gz	OGNJSVSJUNIAOM-UHFFFAOYSA-N	-1	3	515.636	2.120	50	0		KEAAHM
CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2C)c1	ZINC000033033522	553892526	/nfs/dbraw/zinc/89/25/26/553892526.db2.gz	AUSVFPJKYTYTLC-UHFFFAOYSA-N	-1	3	501.653	2.146	50	0		KEAAHM
CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCN(CC)CC3)ccc2N2CCNCC2)cc1	ZINC000033033534	553892774	/nfs/dbraw/zinc/89/27/74/553892774.db2.gz	BCWIZKXKYLFLNP-UHFFFAOYSA-N	-1	3	501.653	2.073	50	0		KEAAHM
CCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(CCC)cc2)c1	ZINC000033033628	553892933	/nfs/dbraw/zinc/89/29/33/553892933.db2.gz	HYDGSEKJJBQAEQ-UHFFFAOYSA-N	-1	3	515.680	2.448	50	0		KEAAHM
CCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1	ZINC000033033644	553893077	/nfs/dbraw/zinc/89/30/77/553893077.db2.gz	BQXWKARXKGXLOO-UHFFFAOYSA-N	-1	3	515.680	2.420	50	0		KEAAHM
O=C([N-]N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)NN3C(=O)c4ccccc4C3=O)c1)C2=O	ZINC000033353988	553927850	/nfs/dbraw/zinc/92/78/50/553927850.db2.gz	RJUMWYWIEDVSIY-UHFFFAOYSA-N	-1	3	599.515	2.369	50	0		KEAAHM
Nc1nc(C[N-]S(=O)(=O)c2ccc(Br)cc2)nn1S(=O)(=O)c1ccc(Br)cc1	ZINC000033356783	553944415	/nfs/dbraw/zinc/94/44/15/553944415.db2.gz	HTBJIHRLZOQQGU-UHFFFAOYSA-N	-1	3	551.242	2.101	50	0		KEAAHM
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2[N-]C(=O)COc2ccccc2Br)cc1	ZINC000033357957	553952213	/nfs/dbraw/zinc/95/22/13/553952213.db2.gz	UCXGLNYHMGFUDA-UHFFFAOYSA-N	-1	3	652.574	2.468	50	0		KEAAHM
CCOC(=O)N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cc3c2[O-])CC1	ZINC000033358210	553953629	/nfs/dbraw/zinc/95/36/29/553953629.db2.gz	DWTWEGCGYLAFCB-UHFFFAOYSA-N	-1	3	571.631	2.092	50	0		KEAAHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(-n3nnc(C(=O)N4CCN(c5ccccn5)CC4)c3N)cc2)cc1	ZINC000033436006	553960251	/nfs/dbraw/zinc/96/02/51/553960251.db2.gz	DIFRUYPIWSDULP-UHFFFAOYSA-N	-1	3	518.603	2.316	50	0		KEAAHM
COc1cccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5OC)CC4)cc(=O)[n-]3)CC2)c1	ZINC000035926262	554098720	/nfs/dbraw/zinc/09/87/20/554098720.db2.gz	WVNQIRDANHOXLZ-UHFFFAOYSA-N	-1	3	518.618	2.072	50	0		KEAAHM
COc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5F)CC4)cc(=O)[n-]3)CC2)cc1	ZINC000035926271	554098650	/nfs/dbraw/zinc/09/86/50/554098650.db2.gz	AXKXMBKTPWLUMA-UHFFFAOYSA-N	-1	3	506.582	2.202	50	0		KEAAHM
COc1cccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5F)CC4)cc(=O)[n-]3)CC2)c1	ZINC000035926290	554099205	/nfs/dbraw/zinc/09/92/05/554099205.db2.gz	KELOJMCEFHNGNV-UHFFFAOYSA-N	-1	3	506.582	2.202	50	0		KEAAHM
O=C(COCc1ccccc1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1	ZINC000035926293	554099271	/nfs/dbraw/zinc/09/92/71/554099271.db2.gz	SMYKIAFAGGQYRD-UHFFFAOYSA-N	-1	3	520.609	2.097	50	0		KEAAHM
COc1ccccc1C(=O)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1	ZINC000035926295	554099337	/nfs/dbraw/zinc/09/93/37/554099337.db2.gz	IEJUIZBVCWMLPN-UHFFFAOYSA-N	-1	3	506.582	2.202	50	0		KEAAHM
COc1ccc(CC(=O)N2CCN(c3nc(CN(C)CCc4ccc(OC)c(OC)c4)cc(=O)[n-]3)CC2)cc1	ZINC000035926313	554099246	/nfs/dbraw/zinc/09/92/46/554099246.db2.gz	DKPPYKNXTWBLNY-UHFFFAOYSA-N	-1	3	535.645	2.362	50	0		KEAAHM
O=C(CCc1ccccc1)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1	ZINC000035926330	554099021	/nfs/dbraw/zinc/09/90/21/554099021.db2.gz	NVYZFNZBIDBLTI-UHFFFAOYSA-N	-1	3	500.647	2.369	50	0		KEAAHM
COc1cccc(OC)c1C(=O)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1	ZINC000035926338	554099049	/nfs/dbraw/zinc/09/90/49/554099049.db2.gz	WRBPJWKJPXNNCI-UHFFFAOYSA-N	-1	3	532.645	2.067	50	0		KEAAHM
COc1ccccc1C(=O)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1	ZINC000035926342	554099119	/nfs/dbraw/zinc/09/91/19/554099119.db2.gz	HMQJNHNXDFUGJK-UHFFFAOYSA-N	-1	3	502.619	2.059	50	0		KEAAHM
COc1ccc(C(=O)N2CCCN(c3nc(CN4CCN(Cc5ccccc5)CC4)cc(=O)[n-]3)CC2)cc1	ZINC000035926349	554099234	/nfs/dbraw/zinc/09/92/34/554099234.db2.gz	YBWRATOTLWIIMF-UHFFFAOYSA-N	-1	3	516.646	2.449	50	0		KEAAHM
CCCCC(=O)N1CCCN(c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)[n-]2)CC1	ZINC000035926369	554099157	/nfs/dbraw/zinc/09/91/57/554099157.db2.gz	ZGJVEDZWVWGAKN-UHFFFAOYSA-N	-1	3	510.639	2.045	50	0		KEAAHM
CC(C)(C)CC(=O)N1CCCN(c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)[n-]2)CC1	ZINC000035926374	554099262	/nfs/dbraw/zinc/09/92/62/554099262.db2.gz	FRPXGGVACRNUNS-UHFFFAOYSA-N	-1	3	524.666	2.291	50	0		KEAAHM
O=C(COc1ccccc1)N1CCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[n-]2)CC1	ZINC000035926398	554099675	/nfs/dbraw/zinc/09/96/75/554099675.db2.gz	OZCAROJARPYHRE-UHFFFAOYSA-N	-1	3	523.037	2.473	50	0		KEAAHM
COc1cccc(OC)c1C(=O)N1CCN(c2nc(CN3CCN(c4ccccc4C)CC3)cc(=O)[n-]2)CC1	ZINC000035926427	554099598	/nfs/dbraw/zinc/09/95/98/554099598.db2.gz	PLQIULVYFWWKPF-UHFFFAOYSA-N	-1	3	532.645	2.380	50	0		KEAAHM
COc1cccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5C)CC4)cc(=O)[n-]3)CC2)c1	ZINC000035926431	554099505	/nfs/dbraw/zinc/09/95/05/554099505.db2.gz	LGNPPLXYMZYAJQ-UHFFFAOYSA-N	-1	3	502.619	2.372	50	0		KEAAHM
Cc1ccc(CN2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)c5ccc(F)cc5)CC4)n3)CC2)cc1	ZINC000035926561	554099887	/nfs/dbraw/zinc/09/98/87/554099887.db2.gz	QAUPVXOTARXVAK-UHFFFAOYSA-N	-1	3	504.610	2.498	50	0		KEAAHM
O=C(c1ccccc1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[n-]2)CC1	ZINC000035926590	554100017	/nfs/dbraw/zinc/10/00/17/554100017.db2.gz	UKPCPXBWIWSAMP-UHFFFAOYSA-N	-1	3	500.647	2.483	50	0		KEAAHM
O=C(COc1ccccc1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[n-]2)CC1	ZINC000035926601	554100025	/nfs/dbraw/zinc/10/00/25/554100025.db2.gz	VYALIDKYEXPBLX-UHFFFAOYSA-N	-1	3	530.673	2.248	50	0		KEAAHM
Cc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)COc5ccccc5)CC4)n3)CC2)cc1C	ZINC000035926640	554100084	/nfs/dbraw/zinc/10/00/84/554100084.db2.gz	WBSUUKCIDHTPCX-UHFFFAOYSA-N	-1	3	516.646	2.437	50	0		KEAAHM
COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)C(C)(C)C)CC3)n2)CC1	ZINC000035926659	554099977	/nfs/dbraw/zinc/09/99/77/554099977.db2.gz	VCKARFVORBCMGW-UHFFFAOYSA-N	-1	3	503.047	2.449	50	0		KEAAHM
COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)CC(C)C)CC3)n2)CC1	ZINC000035926665	554100515	/nfs/dbraw/zinc/10/05/15/554100515.db2.gz	OFDBGPLHGBSNRU-UHFFFAOYSA-N	-1	3	503.047	2.449	50	0		KEAAHM
O=C(c1ccccc1F)N1CCN(c2nc(CN3CCN(Cc4ccc(F)cc4)CC3)cc(=O)[n-]2)CC1	ZINC000035926669	554100394	/nfs/dbraw/zinc/10/03/94/554100394.db2.gz	HBEANYWZASCUBG-UHFFFAOYSA-N	-1	3	508.573	2.328	50	0		KEAAHM
COc1cccc(C(=O)N2CCN(c3nc(CN4CCN(Cc5ccc(F)cc5)CC4)cc(=O)[n-]3)CC2)c1	ZINC000035926672	554100368	/nfs/dbraw/zinc/10/03/68/554100368.db2.gz	BTOYBQBEUAXJTB-UHFFFAOYSA-N	-1	3	520.609	2.198	50	0		KEAAHM
COc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5cccc(C)c5)CC4)cc(=O)[n-]3)CC2)cc1	ZINC000035926727	554100419	/nfs/dbraw/zinc/10/04/19/554100419.db2.gz	NWPOCZRNUIQAGY-UHFFFAOYSA-N	-1	3	502.619	2.372	50	0		KEAAHM
COc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccc(C)cc5)CC4)cc(=O)[n-]3)CC2)cc1	ZINC000035926744	554100462	/nfs/dbraw/zinc/10/04/62/554100462.db2.gz	CZJATOUIKVYPJD-UHFFFAOYSA-N	-1	3	502.619	2.372	50	0		KEAAHM
Cc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)COc5ccccc5)CC4)n3)CC2)cc1	ZINC000035926753	554100561	/nfs/dbraw/zinc/10/05/61/554100561.db2.gz	JFSWLTBNWMOYBP-UHFFFAOYSA-N	-1	3	502.619	2.128	50	0		KEAAHM
COc1cccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)NC5CCCCC5)CC4)n3)CC2)c1	ZINC000035926761	554100359	/nfs/dbraw/zinc/10/03/59/554100359.db2.gz	ZHDKHHNEWAJIFS-UHFFFAOYSA-N	-1	3	509.655	2.265	50	0		KEAAHM
O=C(NCc1ccccc1)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[n-]2)CC1	ZINC000035926768	554100437	/nfs/dbraw/zinc/10/04/37/554100437.db2.gz	SLLYWANGTKNVQA-UHFFFAOYSA-N	-1	3	515.662	2.162	50	0		KEAAHM
O=C(NC1CCCCC1)N1CCN(c2nc(CN3CCN(Cc4ccc(F)cc4)CC3)cc(=O)[n-]2)CC1	ZINC000035926773	554100427	/nfs/dbraw/zinc/10/04/27/554100427.db2.gz	MNOLGTODQXENOY-UHFFFAOYSA-N	-1	3	511.646	2.391	50	0		KEAAHM
COc1cc2c(cc1OC)CN(Cc1cc(=O)[n-]c(N3CCN(C(=O)NCc4ccccc4)CC3)n1)CC2	ZINC000035926791	554100829	/nfs/dbraw/zinc/10/08/29/554100829.db2.gz	PNDUHQTZQHXWSY-UHFFFAOYSA-N	-1	3	518.618	2.377	50	0		KEAAHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(C(=O)C4CC4)CC3)c(C(=O)N3CCOCC3)c2)cc1	ZINC000036019661	554139371	/nfs/dbraw/zinc/13/93/71/554139371.db2.gz	DJQQDWXMURXYJM-UHFFFAOYSA-N	-1	3	512.632	2.327	50	0		KEAAHM
CCOC[C@H](O)CN(CCN1CCOCC1)Cc1nc(=O)c2c(-c3cccc(OC)c3)csc2[n-]1	ZINC000036206333	554201596	/nfs/dbraw/zinc/20/15/96/554201596.db2.gz	MELGKTNVGFKJCK-LJQANCHMSA-N	-1	3	502.637	2.192	50	0		KEAAHM
CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1nc(=O)c2c(-c3cccc(OC)c3)csc2[n-]1	ZINC000036206334	554201465	/nfs/dbraw/zinc/20/14/65/554201465.db2.gz	MELGKTNVGFKJCK-IBGZPJMESA-N	-1	3	502.637	2.192	50	0		KEAAHM
O=C(NCCCN1CCOCC1)c1cnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[n-]c1=O	ZINC000036314120	554219340	/nfs/dbraw/zinc/21/93/40/554219340.db2.gz	SYSAERYPZAOQOW-UHFFFAOYSA-N	-1	3	516.646	2.134	50	0		KEAAHM
O=c1[n-]c(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2c1nnn2Cc1ccc2c(c1)OCCO2	ZINC000038139247	554259989	/nfs/dbraw/zinc/25/99/89/554259989.db2.gz	JRIPEFZRDXQEMV-UHFFFAOYSA-N	-1	3	526.550	2.454	50	0		KEAAHM
COC(=O)c1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(F)cc4)CC2)[n-]c3=O)cc1	ZINC000038139249	554259846	/nfs/dbraw/zinc/25/98/46/554259846.db2.gz	KBIGEQMBAYHNRX-UHFFFAOYSA-N	-1	3	526.550	2.469	50	0		KEAAHM
O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2c1nnn2Cc1ccc2c(c1)OCCO2	ZINC000038139252	554259964	/nfs/dbraw/zinc/25/99/64/554259964.db2.gz	FDYDNIQKJZHTDU-UHFFFAOYSA-N	-1	3	526.550	2.454	50	0		KEAAHM
O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1ccccc1F	ZINC000038139255	554259983	/nfs/dbraw/zinc/25/99/83/554259983.db2.gz	NXNJHFDEWLJCEC-UHFFFAOYSA-N	-1	3	526.550	2.454	50	0		KEAAHM
COc1ccc(NC(=O)CC[N-]S(=O)(=O)c2cc(Br)ccc2Br)cc1S(N)(=O)=O	ZINC000038141723	554265201	/nfs/dbraw/zinc/26/52/01/554265201.db2.gz	MWHVXVYLYDIRMR-UHFFFAOYSA-N	-1	3	571.269	2.175	50	0		KEAAHM
CCN(C(=O)CSc1nc2ccc([O-])cc2c(=O)n1-c1ccc(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1	ZINC000038145284	554267443	/nfs/dbraw/zinc/26/74/43/554267443.db2.gz	MLNKLXWDOSTDBU-MRXNPFEDSA-N	-1	3	533.628	2.236	50	0		KEAAHM
CCN(C(=O)CSc1nc2ccc([O-])cc2c(=O)n1-c1ccc(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1	ZINC000038145286	554267460	/nfs/dbraw/zinc/26/74/60/554267460.db2.gz	MLNKLXWDOSTDBU-INIZCTEOSA-N	-1	3	533.628	2.236	50	0		KEAAHM
CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCN3CCOCC3)c([O-])c2c1	ZINC000038150036	554271241	/nfs/dbraw/zinc/27/12/41/554271241.db2.gz	VZRIFBCCXIOXCW-UHFFFAOYSA-N	-1	3	549.447	2.178	50	0		KEAAHM
Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)C[N-]S(=O)(=O)c2ccc(Br)cc2Cl)cc1	ZINC000038152229	554272361	/nfs/dbraw/zinc/27/23/61/554272361.db2.gz	NAUCDNYWBKOFCW-UHFFFAOYSA-N	-1	3	546.827	2.330	50	0		KEAAHM
O=C(COC(=O)C[N-]S(=O)(=O)c1ccc(Br)cc1Cl)Nc1ccc(N2CCOCC2)cc1	ZINC000038152794	554273015	/nfs/dbraw/zinc/27/30/15/554273015.db2.gz	KZKXKJSCEUPNIJ-UHFFFAOYSA-N	-1	3	546.827	2.399	50	0		KEAAHM
CC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]CCN3CCN(c4ccccc4)CC3)cc21	ZINC000040450208	554284939	/nfs/dbraw/zinc/28/49/39/554284939.db2.gz	QJNPNOBSZJORRL-UHFFFAOYSA-N	-1	3	507.454	2.459	50	0		KEAAHM
CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000058583667	554364992	/nfs/dbraw/zinc/36/49/92/554364992.db2.gz	WNMCTLCPQSJJAP-SFTDATJTSA-N	-1	3	611.618	2.041	50	0		KEAAHM
COc1ccc(Cl)cc1S(=O)(=O)[N-]CCN1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1	ZINC000059211828	554385430	/nfs/dbraw/zinc/38/54/30/554385430.db2.gz	HSHKMYMYZCPKJJ-UHFFFAOYSA-N	-1	3	538.475	2.295	50	0		KEAAHM
COc1cc(S(=O)(=O)[N-]CCN2CCN(S(=O)(=O)c3cc(OC)c(Cl)cc3OC)CC2)c(OC)cc1Cl	ZINC000059211829	554385410	/nfs/dbraw/zinc/38/54/10/554385410.db2.gz	YJTSRTXBZYRZCY-UHFFFAOYSA-N	-1	3	598.527	2.313	50	0		KEAAHM
COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	ZINC000059851856	554448866	/nfs/dbraw/zinc/44/88/66/554448866.db2.gz	FTPRIVVDQDYVSV-UHFFFAOYSA-N	-1	3	575.665	2.212	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)COc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000070665117	553595845	/nfs/dbraw/zinc/59/58/45/553595845.db2.gz	FHAFYTMDIMBRQD-RKJAVHAZSA-N	-1	3	592.525	2.255	50	0	biogenic	KEAAHM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3csc(C)n3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000070665288	553596051	/nfs/dbraw/zinc/59/60/51/553596051.db2.gz	DHEYTJVPOXJDMJ-WSGIOKLISA-N	-1	3	579.580	2.044	50	0	biogenic	KEAAHM
COc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)cc2[O-])cc1	ZINC000070672336	553602125	/nfs/dbraw/zinc/60/21/25/553602125.db2.gz	OSPUWYWJNWIARF-MJXUZWQSSA-N	-1	3	604.561	2.124	50	0	biogenic	KEAAHM
COc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cc2[O-])cc1	ZINC000070672343	553602035	/nfs/dbraw/zinc/60/20/35/553602035.db2.gz	OSPUWYWJNWIARF-SXEGYFPYSA-N	-1	3	604.561	2.124	50	0	biogenic	KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000070672377	553602048	/nfs/dbraw/zinc/60/20/48/553602048.db2.gz	OPQDOPWWBGEPER-JZVHMONDSA-N	-1	3	630.599	2.441	50	0	biogenic	KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000070672382	553601967	/nfs/dbraw/zinc/60/19/67/553601967.db2.gz	OPQDOPWWBGEPER-HYKJKDMVSA-N	-1	3	630.599	2.441	50	0	biogenic	KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000070672395	553602069	/nfs/dbraw/zinc/60/20/69/553602069.db2.gz	NWOGROLFEFUITG-IEAFHPEVSA-N	-1	3	576.526	2.419	50	0	biogenic	KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000070672400	553602014	/nfs/dbraw/zinc/60/20/14/553602014.db2.gz	NWOGROLFEFUITG-RKJAVHAZSA-N	-1	3	576.526	2.419	50	0	biogenic	KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccccc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000070672456	553602483	/nfs/dbraw/zinc/60/24/83/553602483.db2.gz	NNWAGEQDNUVUNB-IEAFHPEVSA-N	-1	3	558.536	2.280	50	0	biogenic	KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccccc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000070672461	553602392	/nfs/dbraw/zinc/60/23/92/553602392.db2.gz	NNWAGEQDNUVUNB-RKJAVHAZSA-N	-1	3	558.536	2.280	50	0	biogenic	KEAAHM
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccc(OC)cc4OC)o3)cc2)CC1	ZINC000097963808	553894261	/nfs/dbraw/zinc/89/42/61/553894261.db2.gz	BTCUNSRKZYAAEI-UHFFFAOYSA-N	-1	3	545.574	2.469	50	0		KEAAHM
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1	ZINC000097980063	553984888	/nfs/dbraw/zinc/98/48/88/553984888.db2.gz	OTLGCYVZGVSCFT-XNTDXEJSSA-N	-1	3	547.630	2.393	50	0		KEAAHM
NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)CC1	ZINC000097986368	554023336	/nfs/dbraw/zinc/02/33/36/554023336.db2.gz	WBLAEDWZTWAVOC-UHFFFAOYSA-N	-1	3	549.653	2.408	50	0		KEAAHM
COc1cc(S(=O)(=O)NCCOc2ccccc2)c(S(=O)(=O)[N-]CCOc2ccccc2)c(OC)c1OC	ZINC000098007091	554062946	/nfs/dbraw/zinc/06/29/46/554062946.db2.gz	LEJJJLFBMOHMFT-UHFFFAOYSA-N	-1	3	566.654	2.427	50	0		KEAAHM
Cn1c2c(c(=O)n(C)c1=O)[C@]([N-]S(=O)(=O)c1ccc(NC(=O)Nc3cccc(Cl)c3)cc1)(C(F)(F)F)C(=O)N2	ZINC000098043520	554128062	/nfs/dbraw/zinc/12/80/62/554128062.db2.gz	GDZKLITWKJHMOC-OAQYLSRUSA-N	-1	3	586.936	2.070	50	0		KEAAHM
Cn1c2c(c(=O)n(C)c1=O)[C@@]([N-]S(=O)(=O)c1ccc(NC(=O)Nc3cccc(Cl)c3)cc1)(C(F)(F)F)C(=O)N2	ZINC000098043521	554128021	/nfs/dbraw/zinc/12/80/21/554128021.db2.gz	GDZKLITWKJHMOC-NRFANRHFSA-N	-1	3	586.936	2.070	50	0		KEAAHM
O=C(c1ccco1)N1CCN(C(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)CC1	ZINC000098050179	554172871	/nfs/dbraw/zinc/17/28/71/554172871.db2.gz	SZGLNWRQQXLKRF-IBGZPJMESA-N	-1	3	525.612	2.159	50	0		KEAAHM
O=C(c1ccco1)N1CCN(C(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)CC1	ZINC000098050180	554172919	/nfs/dbraw/zinc/17/29/19/554172919.db2.gz	SZGLNWRQQXLKRF-LJQANCHMSA-N	-1	3	525.612	2.159	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(F)cc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000100072503	554202023	/nfs/dbraw/zinc/20/20/23/554202023.db2.gz	NWOGROLFEFUITG-UZINISAASA-N	-1	3	576.526	2.419	50	0	biogenic	KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccccc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000100072511	554202388	/nfs/dbraw/zinc/20/23/88/554202388.db2.gz	NNWAGEQDNUVUNB-UZINISAASA-N	-1	3	558.536	2.280	50	0	biogenic	KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)COc3ccc(F)cc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000100072519	554202432	/nfs/dbraw/zinc/20/24/32/554202432.db2.gz	FHAFYTMDIMBRQD-UZINISAASA-N	-1	3	592.525	2.255	50	0	biogenic	KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000100072542	554202483	/nfs/dbraw/zinc/20/24/83/554202483.db2.gz	OPQDOPWWBGEPER-LIIQBVBMSA-N	-1	3	630.599	2.441	50	0	biogenic	KEAAHM
COc1cc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccc(Cl)cc2)cc(OC)c1OC	ZINC000100164919	554236246	/nfs/dbraw/zinc/23/62/46/554236246.db2.gz	XQLSHABSFQRLSB-JOCHJYFZSA-N	-1	3	554.865	2.345	50	0		KEAAHM
COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccc(Cl)cc2)cc(OC)c1OC	ZINC000100164921	554236170	/nfs/dbraw/zinc/23/61/70/554236170.db2.gz	XQLSHABSFQRLSB-QFIPXVFZSA-N	-1	3	554.865	2.345	50	0		KEAAHM
COc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1C	ZINC000100234228	554258048	/nfs/dbraw/zinc/25/80/48/554258048.db2.gz	ZSRBBPPIVBLGMO-UHFFFAOYSA-N	-1	3	539.676	2.279	50	0		KEAAHM
CC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)[O-])CC(=O)OC(C)(C)C	ZINC000100340124	554324933	/nfs/dbraw/zinc/32/49/33/554324933.db2.gz	YOAXKQZNUYOPFL-UHFFFAOYSA-N	-1	3	617.781	2.344	50	0		KEAAHM
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1	ZINC000100868975	554497486	/nfs/dbraw/zinc/49/74/86/554497486.db2.gz	CYBSFFGDRKWIDR-LJQANCHMSA-N	-1	3	514.869	2.176	50	0		KEAAHM
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1	ZINC000100868979	554497581	/nfs/dbraw/zinc/49/75/81/554497581.db2.gz	CYBSFFGDRKWIDR-IBGZPJMESA-N	-1	3	514.869	2.176	50	0		KEAAHM
O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccc(F)cc2)[C@]1([N-]S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F	ZINC000100868983	554497569	/nfs/dbraw/zinc/49/75/69/554497569.db2.gz	NFBPOUUUPVFMIL-GOSISDBHSA-N	-1	3	518.832	2.007	50	0		KEAAHM
O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccc(F)cc2)[C@@]1([N-]S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F	ZINC000100868987	554497515	/nfs/dbraw/zinc/49/75/15/554497515.db2.gz	NFBPOUUUPVFMIL-SFHVURJKSA-N	-1	3	518.832	2.007	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2cc(OC(=O)c3ccccc3)cc([O-])c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000101131523	554650518	/nfs/dbraw/zinc/65/05/18/554650518.db2.gz	QDZBVHSYWOUNQA-ZTPIVRPASA-N	-1	3	602.545	2.276	50	0		KEAAHM
CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)c3ccccc3)cc([O-])c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000101131528	554650512	/nfs/dbraw/zinc/65/05/12/554650512.db2.gz	QDZBVHSYWOUNQA-UIGAIOKKSA-N	-1	3	602.545	2.276	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2cc(OC(=O)c3ccccc3)cc([O-])c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000101131530	554650593	/nfs/dbraw/zinc/65/05/93/554650593.db2.gz	QDZBVHSYWOUNQA-KIGKJZQMSA-N	-1	3	602.545	2.276	50	0		KEAAHM
CC(=O)OC[C@H]1O[C@H](Oc2cc(OC(=O)c3ccccc3)cc([O-])c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000101131533	554650483	/nfs/dbraw/zinc/65/04/83/554650483.db2.gz	QDZBVHSYWOUNQA-ADWZMSLQSA-N	-1	3	602.545	2.276	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2cc(OC(=O)c3ccccc3)cc([O-])c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000101131595	554650548	/nfs/dbraw/zinc/65/05/48/554650548.db2.gz	QDZBVHSYWOUNQA-OHWAONTASA-N	-1	3	602.545	2.276	50	0		KEAAHM
CC(=O)OC[C@H]1O[C@H](Oc2cc(OC(=O)c3ccccc3)cc([O-])c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000101131598	554650538	/nfs/dbraw/zinc/65/05/38/554650538.db2.gz	QDZBVHSYWOUNQA-LILOYGOGSA-N	-1	3	602.545	2.276	50	0		KEAAHM
O=C(COc1ccccc1)N1CCN(c2nc(CN3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)[n-]2)CC1	ZINC000101210744	554679223	/nfs/dbraw/zinc/67/92/23/554679223.db2.gz	PVSUTDWUOLSIMQ-UHFFFAOYSA-N	-1	3	537.064	2.469	50	0		KEAAHM
COc1ccc(S(=O)(=O)[N-]c2ccc(-n3nnc(C(=O)N4CCN(c5ccccn5)CC4)c3N)cc2)cc1	ZINC000101377174	554746642	/nfs/dbraw/zinc/74/66/42/554746642.db2.gz	CQLMUSSGDIKEKM-UHFFFAOYSA-N	-1	3	534.602	2.016	50	0		KEAAHM
COc1cc2nc(=S)n3c([O-])c(CCC(=O)NCCN4CCN(c5ccccc5)CC4)[nH]c3c2cc1OC	ZINC000101425522	554768458	/nfs/dbraw/zinc/76/84/58/554768458.db2.gz	DJUXHZLBJVQACD-HXUWFJFHSA-N	-1	3	536.658	2.090	50	0		KEAAHM
COc1cc2nc(=S)n3c([O-])c(CCC(=O)NCCN4CCN(c5ccccc5)CC4)[nH]c3c2cc1OC	ZINC000101425526	554768525	/nfs/dbraw/zinc/76/85/25/554768525.db2.gz	DJUXHZLBJVQACD-FQEVSTJZSA-N	-1	3	536.658	2.090	50	0		KEAAHM
O=C([C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1)N1CC(=O)N(CCc2ccccc2)C(=O)C1	ZINC000101430352	554770341	/nfs/dbraw/zinc/77/03/41/554770341.db2.gz	WKBKRANXJRJGTM-XMMPIXPASA-N	-1	3	549.634	2.151	50	0		KEAAHM
O=C([C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1)N1CC(=O)N(CCc2ccccc2)C(=O)C1	ZINC000101430357	554770437	/nfs/dbraw/zinc/77/04/37/554770437.db2.gz	WKBKRANXJRJGTM-DEOSSOPVSA-N	-1	3	549.634	2.151	50	0		KEAAHM
O=C([C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21)N1CC(=O)N(CCc2ccccc2)C(=O)C1	ZINC000101430361	554770420	/nfs/dbraw/zinc/77/04/20/554770420.db2.gz	PTSOLQKNXWCBHS-JOCHJYFZSA-N	-1	3	563.661	2.021	50	0		KEAAHM
O=C([C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21)N1CC(=O)N(CCc2ccccc2)C(=O)C1	ZINC000101430367	554770368	/nfs/dbraw/zinc/77/03/68/554770368.db2.gz	PTSOLQKNXWCBHS-QFIPXVFZSA-N	-1	3	563.661	2.021	50	0		KEAAHM
CC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]c3cc4c(cc3C)n(C)c(=O)c(=O)n4C)cc21	ZINC000101450215	554775464	/nfs/dbraw/zinc/77/54/64/554775464.db2.gz	NMJPLAGBCRBVDG-UHFFFAOYSA-N	-1	3	521.393	2.018	50	0		KEAAHM
CCOC(=O)c1[n-]c(COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c(C(=O)OCC)c1C	ZINC000101470932	554781787	/nfs/dbraw/zinc/78/17/87/554781787.db2.gz	GVWRBODKSJXZGL-BFUOFWGJSA-N	-1	3	530.983	2.101	50	0		KEAAHM
CCOC(=O)c1[n-]c(COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c(C(=O)OCC)c1C	ZINC000101470935	554781683	/nfs/dbraw/zinc/78/16/83/554781683.db2.gz	GVWRBODKSJXZGL-YJYMSZOUSA-N	-1	3	530.983	2.101	50	0		KEAAHM
CCOC(=O)c1[n-]c(COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c(C(=O)OCC)c1C	ZINC000101470938	554781753	/nfs/dbraw/zinc/78/17/53/554781753.db2.gz	GVWRBODKSJXZGL-ORAYPTAESA-N	-1	3	530.983	2.101	50	0		KEAAHM
CCOC(=O)c1[n-]c(COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c(C(=O)OCC)c1C	ZINC000101470942	554781675	/nfs/dbraw/zinc/78/16/75/554781675.db2.gz	GVWRBODKSJXZGL-DJJJIMSYSA-N	-1	3	530.983	2.101	50	0		KEAAHM
O=C([N-]N1C(=O)c2ccccc2C1=O)c1cc(C(=O)NN2C(=O)c3ccccc3C2=O)cc(N2C(=O)c3ccccc3C2=O)c1	ZINC000101633347	554812146	/nfs/dbraw/zinc/81/21/46/554812146.db2.gz	LSRDYZQFTAMVIJ-UHFFFAOYSA-N	-1	3	599.515	2.369	50	0		KEAAHM
CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)c([O-])c2c1	ZINC000102771991	555060869	/nfs/dbraw/zinc/06/08/69/555060869.db2.gz	XXJPNHXPWBBMMR-UHFFFAOYSA-N	-1	3	539.702	2.496	50	0		KEAAHM
CCN(CC)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)c(=O)c2c1	ZINC000102771991	555060868	/nfs/dbraw/zinc/06/08/68/555060868.db2.gz	XXJPNHXPWBBMMR-UHFFFAOYSA-N	-1	3	539.702	2.496	50	0		KEAAHM
COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)c(=O)[n-]c1=O	ZINC000102777630	555063264	/nfs/dbraw/zinc/06/32/64/555063264.db2.gz	DIBDNTDWEZMCFU-NRFANRHFSA-N	-1	3	547.637	2.401	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)COc3ccc(F)cc3)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000102805068	555073024	/nfs/dbraw/zinc/07/30/24/555073024.db2.gz	FHAFYTMDIMBRQD-DJOAIXOZSA-N	-1	3	592.525	2.255	50	0	biogenic	KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000102808609	555073775	/nfs/dbraw/zinc/07/37/75/555073775.db2.gz	OPQDOPWWBGEPER-SEZOVNKOSA-N	-1	3	630.599	2.441	50	0	biogenic	KEAAHM
Cc1cc(=O)n([N-]C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1	ZINC000102848810	555084567	/nfs/dbraw/zinc/08/45/67/555084567.db2.gz	NTDJHNRMDTUXGC-UHFFFAOYSA-N	-1	3	613.718	2.362	50	0		KEAAHM
COc1ccc(-n2c([S-])c(C(=O)[N-]c3cc(S(=O)(=O)N(C)C)ccc3C)[n+]3cc(C(N)=O)ccc23)cc1	ZINC000102924964	555149198	/nfs/dbraw/zinc/14/91/98/555149198.db2.gz	GQTIVOCHHHHWBV-UHFFFAOYSA-O	-1	3	540.647	2.423	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccccc3)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000102971723	555181907	/nfs/dbraw/zinc/18/19/07/555181907.db2.gz	NNWAGEQDNUVUNB-DJOAIXOZSA-N	-1	3	558.536	2.280	50	0	biogenic	KEAAHM
Cc1c([N-]S(=O)(=O)c2cc(Cl)cc(C(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)c2)c(=O)n(-c2ccccc2)n1C	ZINC000102993190	555193379	/nfs/dbraw/zinc/19/33/79/555193379.db2.gz	UQZPERPIKMNDEV-UHFFFAOYSA-N	-1	3	583.026	2.389	50	0		KEAAHM
O=C(CCc1ccccc1)N1CCCN(c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)[n-]2)CC1	ZINC000103025723	555215906	/nfs/dbraw/zinc/21/59/06/555215906.db2.gz	XNKUNVCGPOOEDO-UHFFFAOYSA-N	-1	3	558.683	2.488	50	0		KEAAHM
NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)C[N-]S(=O)(=O)c2c(Cl)cccc2Cl)c(Cl)c1	ZINC000103057945	555238855	/nfs/dbraw/zinc/23/88/55/555238855.db2.gz	CFFIPOMURHYZFC-UHFFFAOYSA-N	-1	3	565.240	2.408	50	0		KEAAHM
CCOc1cc(C(=O)CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[O-]	ZINC000103058333	555239175	/nfs/dbraw/zinc/23/91/75/555239175.db2.gz	VKOODKXOASKXJD-UHFFFAOYSA-N	-1	3	539.006	2.484	50	0		KEAAHM
COCCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)COC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000103059799	555240400	/nfs/dbraw/zinc/24/04/00/555240400.db2.gz	ZDAXPTVLTSGBKP-LLVKDONJSA-N	-1	3	596.467	2.114	50	0		KEAAHM
COCCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)COC(=O)[C@H](C)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000103059802	555240382	/nfs/dbraw/zinc/24/03/82/555240382.db2.gz	ZDAXPTVLTSGBKP-NSHDSACASA-N	-1	3	596.467	2.114	50	0		KEAAHM
CCN(C(=O)COC(=O)c1cc(S(=O)(=O)[N-]CC(C)C)c(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1	ZINC000103136282	555306333	/nfs/dbraw/zinc/30/63/33/555306333.db2.gz	ZFOWEZKRCWRZJA-CYBMUJFWSA-N	-1	3	529.464	2.120	50	0		KEAAHM
CCN(C(=O)COC(=O)c1cc(S(=O)(=O)[N-]CC(C)C)c(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1	ZINC000103136285	555306300	/nfs/dbraw/zinc/30/63/00/555306300.db2.gz	ZFOWEZKRCWRZJA-ZDUSSCGKSA-N	-1	3	529.464	2.120	50	0		KEAAHM
Cc1ccc(S(=O)(=O)N2CCCN(c3nc(CN4CCN(CCc5ccccc5)CC4)cc(=O)[n-]3)CC2)cc1	ZINC000103139043	555308874	/nfs/dbraw/zinc/30/88/74/555308874.db2.gz	MCABFJSEZQVNJS-UHFFFAOYSA-N	-1	3	550.729	2.340	50	0		KEAAHM
CN(C(=O)CSc1nc2sc3c(c2c(=O)[n-]1)CCCC3)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	ZINC000103141646	555311409	/nfs/dbraw/zinc/31/14/09/555311409.db2.gz	NTLGPBMOEFIHHE-UHFFFAOYSA-N	-1	3	524.628	2.099	50	0		KEAAHM
O=c1cc(CN2CCN(Cc3ccccc3)CC2)nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[n-]1	ZINC000103147395	555314242	/nfs/dbraw/zinc/31/42/42/555314242.db2.gz	VZNYFLVWENDKRM-UHFFFAOYSA-N	-1	3	543.093	2.252	50	0		KEAAHM
COc1ccccc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)n2)CC1	ZINC000103208222	555339504	/nfs/dbraw/zinc/33/95/04/555339504.db2.gz	ISDXYGZIYPWWGI-UHFFFAOYSA-N	-1	3	553.063	2.482	50	0		KEAAHM
O=c1cc(CN2CCN(c3ccccc3F)CC2)nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[n-]1	ZINC000103208298	555339510	/nfs/dbraw/zinc/33/95/10/555339510.db2.gz	RYEHDSMHNYSLAJ-UHFFFAOYSA-N	-1	3	547.056	2.396	50	0		KEAAHM
COc1cccc(OC)c1C(=O)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[n-]2)CC1	ZINC000103208395	555339500	/nfs/dbraw/zinc/33/95/00/555339500.db2.gz	XWKVWTVIWNSDTB-UHFFFAOYSA-N	-1	3	546.672	2.110	50	0		KEAAHM
COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)COc4ccccc4)CC3)n2)CC1	ZINC000103295326	555354223	/nfs/dbraw/zinc/35/42/23/555354223.db2.gz	XAMDEGJKPDCUIX-UHFFFAOYSA-N	-1	3	553.063	2.482	50	0		KEAAHM
COc1ccccc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)c4c(OC)cccc4OC)CC3)n2)CC1	ZINC000103330640	555359323	/nfs/dbraw/zinc/35/93/23/555359323.db2.gz	RZNRKNXWBXUCLP-UHFFFAOYSA-N	-1	3	548.644	2.080	50	0		KEAAHM
COc1cccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3)CC2)c1	ZINC000103330697	555359294	/nfs/dbraw/zinc/35/92/94/555359294.db2.gz	SYHAJKGTHHCRST-UHFFFAOYSA-N	-1	3	553.063	2.482	50	0		KEAAHM
COc1ccc(OCC(=O)c2ccc(OC[C@@H]3O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2[O-])cc1	ZINC000104823940	571386631	/nfs/dbraw/zinc/38/66/31/571386631.db2.gz	OYBAMXUCHZQZPJ-YTRKHUOHSA-N	-1	3	604.561	2.124	50	0	biogenic	KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(F)cc3)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000105367549	571404510	/nfs/dbraw/zinc/40/45/10/571404510.db2.gz	NWOGROLFEFUITG-DJOAIXOZSA-N	-1	3	576.526	2.419	50	0	biogenic	KEAAHM
COc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2[O-])cc1	ZINC000139150330	571453124	/nfs/dbraw/zinc/45/31/24/571453124.db2.gz	OSPUWYWJNWIARF-XYPQWYOHSA-N	-1	3	604.561	2.124	50	0		KEAAHM
CC(C)(C)c1cc(Br)cc([C@H](CC(=O)[O-])NC(=O)CNC(=O)c2cc(O)cc(NC3=NC[C@@H](O)CN3)c2)c1	ZINC000146485349	562838606	/nfs/dbraw/zinc/83/86/06/562838606.db2.gz	YDHAGPCZRFQPOI-NRFANRHFSA-N	-1	3	590.475	2.246	50	0	in-vitro	KEAAHM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4c(Cl)cccc4N4CCN(C)C[C@H]43)C2=O)cc1OC	ZINC000229898168	572166774	/nfs/dbraw/zinc/16/67/74/572166774.db2.gz	YRNHSAFVHYORFA-NVQXNPDNSA-N	-1	3	512.994	2.341	50	0		KEAAHM
O=C1[N-]C(=O)C(c2ccc(S(=O)(=O)N3CCCCC3)cc2)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	ZINC000247823908	572245647	/nfs/dbraw/zinc/24/56/47/572245647.db2.gz	ILAXBWPYVVISHY-UHFFFAOYSA-N	-1	3	546.671	2.119	50	0		KEAAHM
COc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc2[O-])cc1	ZINC000247922320	572249626	/nfs/dbraw/zinc/24/96/26/572249626.db2.gz	OSPUWYWJNWIARF-HWVUQVAQSA-N	-1	3	604.561	2.124	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)COc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497372	572292032	/nfs/dbraw/zinc/29/20/32/572292032.db2.gz	FHAFYTMDIMBRQD-AJIIGFCHSA-N	-1	3	592.525	2.255	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)COc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497373	572292038	/nfs/dbraw/zinc/29/20/38/572292038.db2.gz	FHAFYTMDIMBRQD-KLMIGJKJSA-N	-1	3	592.525	2.255	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccccc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497397	572292004	/nfs/dbraw/zinc/29/20/04/572292004.db2.gz	NNWAGEQDNUVUNB-AJIIGFCHSA-N	-1	3	558.536	2.280	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccccc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497398	572292006	/nfs/dbraw/zinc/29/20/06/572292006.db2.gz	NNWAGEQDNUVUNB-KLMIGJKJSA-N	-1	3	558.536	2.280	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497399	572291959	/nfs/dbraw/zinc/29/19/59/572291959.db2.gz	NWOGROLFEFUITG-AJIIGFCHSA-N	-1	3	576.526	2.419	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497400	572292017	/nfs/dbraw/zinc/29/20/17/572292017.db2.gz	NWOGROLFEFUITG-KLMIGJKJSA-N	-1	3	576.526	2.419	50	0		KEAAHM
COc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cc2[O-])cc1	ZINC000253497401	572292021	/nfs/dbraw/zinc/29/20/21/572292021.db2.gz	OSPUWYWJNWIARF-WNJKUOTESA-N	-1	3	604.561	2.124	50	0		KEAAHM
COc1ccc(OCC(=O)c2ccc(O[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cc2[O-])cc1	ZINC000253497402	572291994	/nfs/dbraw/zinc/29/19/94/572291994.db2.gz	OSPUWYWJNWIARF-YTRKHUOHSA-N	-1	3	604.561	2.124	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCO4)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497409	572292015	/nfs/dbraw/zinc/29/20/15/572292015.db2.gz	RNTZZLCNXJPCLR-FVYAUOJASA-N	-1	3	616.572	2.051	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCO4)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497410	572292139	/nfs/dbraw/zinc/29/21/39/572292139.db2.gz	RNTZZLCNXJPCLR-KTBGKDHWSA-N	-1	3	616.572	2.051	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccccc3F)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497419	572292114	/nfs/dbraw/zinc/29/21/14/572292114.db2.gz	YKEMJYWTAXGIRJ-AJIIGFCHSA-N	-1	3	576.526	2.419	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccccc3F)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497420	572292157	/nfs/dbraw/zinc/29/21/57/572292157.db2.gz	YKEMJYWTAXGIRJ-KLMIGJKJSA-N	-1	3	576.526	2.419	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253500255	572294176	/nfs/dbraw/zinc/29/41/76/572294176.db2.gz	DHEYTJVPOXJDMJ-BONDPLATSA-N	-1	3	579.580	2.044	50	0		KEAAHM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3csc(C)n3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253500258	572294092	/nfs/dbraw/zinc/29/40/92/572294092.db2.gz	DHEYTJVPOXJDMJ-HEXNFIEUSA-N	-1	3	579.580	2.044	50	0		KEAAHM
COc1ccc(OCC(=O)c2ccc(OC[C@@H]3O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2[O-])cc1	ZINC000253530225	572298202	/nfs/dbraw/zinc/29/82/02/572298202.db2.gz	OYBAMXUCHZQZPJ-WNJKUOTESA-N	-1	3	604.561	2.124	50	0		KEAAHM
COC(=O)C[C@H](c1cccc(OCC(N)=O)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1[O-]	ZINC000263585453	572118806	/nfs/dbraw/zinc/11/88/06/572118806.db2.gz	IVWDBYOKEBJVPO-JOCHJYFZSA-N	-1	3	552.580	2.480	50	0		KEAAHM
COC(=O)C[C@@H](c1cccc(OCC(N)=O)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1[O-]	ZINC000263585454	572118605	/nfs/dbraw/zinc/11/86/05/572118605.db2.gz	IVWDBYOKEBJVPO-QFIPXVFZSA-N	-1	3	552.580	2.480	50	0		KEAAHM
C[C@@H]1CN(C2CCN(S(=O)(=O)c3c[nH]c(=O)[n-]c3=O)CC2)CCN1c1ncc(C(F)(F)F)cc1Cl	ZINC000618257064	1066361463	/nfs/dbraw/zinc/36/14/63/1066361463.db2.gz	QHWMPZCYCMPHSY-GFCCVEGCSA-N	-1	3	536.964	2.319	50	0		KEAAHM
C[C@H]1CN(C2CCN(S(=O)(=O)c3c[nH]c(=O)[n-]c3=O)CC2)CCN1c1ncc(C(F)(F)F)cc1Cl	ZINC000618257069	1066361374	/nfs/dbraw/zinc/36/13/74/1066361374.db2.gz	QHWMPZCYCMPHSY-LBPRGKRZSA-N	-1	3	536.964	2.319	50	0		KEAAHM
O=C([O-])c1cccc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c1	ZINC000952856522	1066365634	/nfs/dbraw/zinc/36/56/34/1066365634.db2.gz	JBMGQIMVXKVAQB-VWLOTQADSA-N	-1	3	530.629	2.049	50	0		KEAAHM
O=C([O-])c1ccc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)cc1	ZINC000952856720	1066366511	/nfs/dbraw/zinc/36/65/11/1066366511.db2.gz	LFIXJJUGRXAUJG-VWLOTQADSA-N	-1	3	530.629	2.049	50	0		KEAAHM
COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)Cc3c(C)nc(C)[n-]c3=O)C[C@@H]1OCc1cccc(c1)O2	ZINC000952864154	1066377868	/nfs/dbraw/zinc/37/78/68/1066377868.db2.gz	YEWPIVFRFCPPOL-VMPREFPWSA-N	-1	3	648.717	2.388	50	0		KEAAHM
Cc1nc(C)c(CC(=O)N2CC[C@@]34c5ccccc5N(CC(=O)NCCCOc5cccc(c5)[C@H]23)C4=O)c(=O)[n-]1	ZINC000952866009	1066383536	/nfs/dbraw/zinc/38/35/36/1066383536.db2.gz	WIBQDPRXBQZOIV-BHBYDHKZSA-N	-1	3	541.608	2.498	50	0		KEAAHM