smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000000657144	551514321	/nfs/dbraw/zinc/51/43/21/551514321.db2.gz	INXZEZMRPRMEJD-JCAJYURWSA-N	-1	1	529.412	3.275	50	0		KGAAMM
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000000657149	551514345	/nfs/dbraw/zinc/51/43/45/551514345.db2.gz	INXZEZMRPRMEJD-JAORQVBISA-N	-1	1	529.412	3.275	50	0		KGAAMM
CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c([O-])n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O	ZINC000000663144	551516573	/nfs/dbraw/zinc/51/65/73/551516573.db2.gz	WCDSQHSCRUCJJY-YBEGLDIGSA-N	-1	1	501.724	3.453	50	0		KGAAMM
Cn1c(=O)c(Sc2ccccc2C(=O)[O-])c(O)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21	ZINC000000704406	551530985	/nfs/dbraw/zinc/53/09/85/551530985.db2.gz	YUSMIFMZDMTDHA-UHFFFAOYSA-N	-1	1	513.531	3.395	50	0		KGAAMM
CC1=NN(c2ccc(I)cc2)C(=O)C1=Cc1c([O-])n(-c2cccc(Cl)c2)c(=O)[nH]c1=O	ZINC000000837806	551547157	/nfs/dbraw/zinc/54/71/57/551547157.db2.gz	HMNYYINVCMPABE-MHWRWJLKSA-N	-1	1	548.724	3.296	50	0		KGAAMM
COC(=O)c1cc(S(=O)c2cc(Br)c(O)c(C(=O)OC)c2)cc(Br)c1[O-]	ZINC000000988744	551593124	/nfs/dbraw/zinc/59/31/24/551593124.db2.gz	JSWLNHUXAYTINW-UHFFFAOYSA-N	-1	1	508.140	3.363	50	0		KGAAMM
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)S(C)(=O)=O)cc1	ZINC000001146913	551618527	/nfs/dbraw/zinc/61/85/27/551618527.db2.gz	LPTKVCDWNCNGQN-UHFFFAOYSA-N	-1	1	503.602	3.209	50	0		KGAAMM
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1cccs1	ZINC000001219809	551627681	/nfs/dbraw/zinc/62/76/81/551627681.db2.gz	DMUGQLZLSMSQHM-FJJYYWMZSA-N	-1	1	505.415	3.328	50	0		KGAAMM
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1cccs1	ZINC000001219811	551627688	/nfs/dbraw/zinc/62/76/88/551627688.db2.gz	DMUGQLZLSMSQHM-CFINBHSISA-N	-1	1	505.415	3.328	50	0		KGAAMM
CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN12	ZINC000001272349	551635001	/nfs/dbraw/zinc/63/50/01/551635001.db2.gz	ZOEQKGZZYIVJKO-PXFJVXAFSA-N	-1	1	552.587	3.380	50	0		KGAAMM
CCOC(=O)NC([N-]c1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F	ZINC000001644570	551687613	/nfs/dbraw/zinc/68/76/13/551687613.db2.gz	WARAZUWQEANOJS-UHFFFAOYSA-N	-1	1	517.408	3.265	50	0		KGAAMM
COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O	ZINC000001758814	551694109	/nfs/dbraw/zinc/69/41/09/551694109.db2.gz	VUAWWDOTSSJERT-OAQYLSRUSA-N	-1	1	531.517	3.216	50	0	biogenic	KGAAMM
COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1	ZINC000001758814	551694106	/nfs/dbraw/zinc/69/41/06/551694106.db2.gz	VUAWWDOTSSJERT-OAQYLSRUSA-N	-1	1	531.517	3.216	50	0	biogenic	KGAAMM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)cc1OC	ZINC000002133432	551773068	/nfs/dbraw/zinc/77/30/68/551773068.db2.gz	OZPJELXQAXGZCQ-JTSJOTPCSA-N	-1	1	540.620	3.263	50	0	biogenic	KGAAMM
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	ZINC000002206083	551793446	/nfs/dbraw/zinc/79/34/46/551793446.db2.gz	ASQBAJXZDOUNMK-SYSFZUQMSA-N	-1	1	502.354	3.087	50	0		KGAAMM
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	ZINC000002206084	551793469	/nfs/dbraw/zinc/79/34/69/551793469.db2.gz	ASQBAJXZDOUNMK-BKJGLDIHSA-N	-1	1	502.354	3.087	50	0		KGAAMM
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	ZINC000002206085	551793458	/nfs/dbraw/zinc/79/34/58/551793458.db2.gz	ASQBAJXZDOUNMK-NARGUJOISA-N	-1	1	502.354	3.087	50	0		KGAAMM
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	ZINC000002206086	551793473	/nfs/dbraw/zinc/79/34/73/551793473.db2.gz	ASQBAJXZDOUNMK-DOGKRZLPSA-N	-1	1	502.354	3.087	50	0		KGAAMM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCc2ccccc2C1	ZINC000002626663	552138855	/nfs/dbraw/zinc/13/88/55/552138855.db2.gz	LYTIYFXASYSVSJ-UHFFFAOYSA-N	-1	1	508.552	3.000	50	0		KGAAMM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccc2c(c1)OC(F)(F)O2	ZINC000002649378	552145884	/nfs/dbraw/zinc/14/58/84/552145884.db2.gz	OGOLDTNIULCMND-UHFFFAOYSA-N	-1	1	548.476	3.376	50	0		KGAAMM
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(Br)cc3)[n-]c2=O)cc1OC	ZINC000002712611	552160968	/nfs/dbraw/zinc/16/09/68/552160968.db2.gz	INTGCCJCWNIOFM-UHFFFAOYSA-N	-1	1	534.392	3.115	50	0		KGAAMM
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C)c(Cl)c3)[n-]c2=O)cc1OC	ZINC000002712614	552160930	/nfs/dbraw/zinc/16/09/30/552160930.db2.gz	SIXKRXHTNHBUDW-UHFFFAOYSA-N	-1	1	503.968	3.314	50	0		KGAAMM
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3C(F)(F)F)[n-]c2=O)cc1OC	ZINC000002712622	552160911	/nfs/dbraw/zinc/16/09/11/552160911.db2.gz	UKTYJMZMHXZFPN-UHFFFAOYSA-N	-1	1	523.493	3.371	50	0		KGAAMM
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[n-]c2=O)cc1OC	ZINC000002712623	552160952	/nfs/dbraw/zinc/16/09/52/552160952.db2.gz	GASBKLSMEYKWHN-UHFFFAOYSA-N	-1	1	523.493	3.371	50	0		KGAAMM
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)[N-]c1ccccc1	ZINC000002881686	552208838	/nfs/dbraw/zinc/20/88/38/552208838.db2.gz	YYFTTYXVCJKZNG-UHFFFAOYSA-N	-1	1	515.613	3.069	50	0		KGAAMM
CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCc3ccccn3)c(=O)c2c1	ZINC000002937245	552227369	/nfs/dbraw/zinc/22/73/69/552227369.db2.gz	VQBLUQOTUOFQGH-UHFFFAOYSA-N	-1	1	527.400	3.441	50	0		KGAAMM
CCOC(=O)C1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(CC)c4ccc(F)cc4)cc3c2=O)CC1	ZINC000003032595	552268151	/nfs/dbraw/zinc/26/81/51/552268151.db2.gz	JTJAPBOJHZTGDT-UHFFFAOYSA-N	-1	1	529.590	3.298	50	0		KGAAMM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccc2c(c1)NC(=O)CO2	ZINC000003250920	552322178	/nfs/dbraw/zinc/32/21/78/552322178.db2.gz	DMEBSQVEUNCRRP-UHFFFAOYSA-N	-1	1	502.451	3.136	50	0		KGAAMM
O=C(COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)NCc1ccc2c(c1)OCO2	ZINC000003256880	552324280	/nfs/dbraw/zinc/32/42/80/552324280.db2.gz	ZCLVEHFRNVGYDC-UHFFFAOYSA-N	-1	1	547.383	3.452	50	0		KGAAMM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCc1ccc(Cl)cc1	ZINC000003271414	552332033	/nfs/dbraw/zinc/33/20/33/552332033.db2.gz	YJTTWKIYTMAFGN-UHFFFAOYSA-N	-1	1	516.959	3.385	50	0		KGAAMM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccc(F)c(F)c1F	ZINC000003274583	552333303	/nfs/dbraw/zinc/33/33/03/552333303.db2.gz	PZCXGHBWYFYMQL-UHFFFAOYSA-N	-1	1	522.457	3.471	50	0		KGAAMM
CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1	ZINC000003299756	552345492	/nfs/dbraw/zinc/34/54/92/552345492.db2.gz	HTGBNEWCHAXMAO-OAHLLOKOSA-N	-1	1	522.539	3.044	50	0		KGAAMM
CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000003300245	552345615	/nfs/dbraw/zinc/34/56/15/552345615.db2.gz	CJWOIBOMGZMCBH-UHFFFAOYSA-N	-1	1	540.550	3.231	50	0		KGAAMM
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2C)cc1	ZINC000003333396	552360335	/nfs/dbraw/zinc/36/03/35/552360335.db2.gz	SEIWLEHRNRFADV-FQEVSTJZSA-N	-1	1	539.610	3.227	50	0		KGAAMM
CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)cc1	ZINC000003343233	552363700	/nfs/dbraw/zinc/36/37/00/552363700.db2.gz	LZQVRPUSUMRRKR-OAHLLOKOSA-N	-1	1	582.056	3.371	50	0		KGAAMM
NC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc(S(=O)(=O)[N-]c3ccccc3)cc1)CCCC2	ZINC000003348581	552366180	/nfs/dbraw/zinc/36/61/80/552366180.db2.gz	IAPKHIUXQCQXMW-UHFFFAOYSA-N	-1	1	513.597	3.322	50	0		KGAAMM
COc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)cc1OC	ZINC000003379646	552377646	/nfs/dbraw/zinc/37/76/46/552377646.db2.gz	SQXGJZLXWGHMNZ-UHFFFAOYSA-N	-1	1	502.520	3.117	50	0		KGAAMM
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3nnn([O-])c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F	ZINC000003379783	552377934	/nfs/dbraw/zinc/37/79/34/552377934.db2.gz	GGYPVCOXZVXYAM-NSHDSACASA-N	-1	1	535.460	3.071	50	0		KGAAMM
Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)c1	ZINC000003404518	552380948	/nfs/dbraw/zinc/38/09/48/552380948.db2.gz	BIXAITXNFNRNCI-UHFFFAOYSA-N	-1	1	515.613	3.069	50	0		KGAAMM
CC(C)N(C(=O)COC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(C)C	ZINC000003438284	552386797	/nfs/dbraw/zinc/38/67/97/552386797.db2.gz	CYAKEGNZBHLPDP-UHFFFAOYSA-N	-1	1	504.230	3.223	50	0		KGAAMM
O=C([N-]N1S(=O)(=O)c2ccccc2S1(=O)=O)c1ccc(OCc2ccccc2Br)cc1	ZINC000003583941	552391266	/nfs/dbraw/zinc/39/12/66/552391266.db2.gz	RALNPICCSYZEAS-UHFFFAOYSA-N	-1	1	523.386	3.066	50	0		KGAAMM
CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)cc1	ZINC000004522094	552462398	/nfs/dbraw/zinc/46/23/98/552462398.db2.gz	LZQVRPUSUMRRKR-HNNXBMFYSA-N	-1	1	582.056	3.371	50	0		KGAAMM
CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1	ZINC000004529169	552463139	/nfs/dbraw/zinc/46/31/39/552463139.db2.gz	HTGBNEWCHAXMAO-HNNXBMFYSA-N	-1	1	522.539	3.044	50	0		KGAAMM
COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3c2=O)cc1OC	ZINC000004654439	552471131	/nfs/dbraw/zinc/47/11/31/552471131.db2.gz	FJMKUSVXPPNGLN-UHFFFAOYSA-N	-1	1	533.606	3.269	50	0		KGAAMM
CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	ZINC000005224254	552495232	/nfs/dbraw/zinc/49/52/32/552495232.db2.gz	UIFFUZWRFRDZJC-SBOOETFBSA-N	-1	1	548.633	3.480	50	0	in-vitro	KGAAMM
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)cc2)c1	ZINC000005941775	552513984	/nfs/dbraw/zinc/51/39/84/552513984.db2.gz	MHAXBSKQHDIUIP-UHFFFAOYSA-N	-1	1	614.746	3.214	50	0		KGAAMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc(C(=O)OC)c1	ZINC000006088707	552530392	/nfs/dbraw/zinc/53/03/92/552530392.db2.gz	TYALYZQPGHFOHG-QZTJIDSGSA-N	-1	1	534.974	3.394	50	0		KGAAMM
C[C@H](OC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1)C(=O)NC1CC1	ZINC000006093260	552533831	/nfs/dbraw/zinc/53/38/31/552533831.db2.gz	VYTHUCYRWYFHQH-HNNXBMFYSA-N	-1	1	579.603	3.390	50	0		KGAAMM
C[C@@H](OC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1)C(=O)NC1CC1	ZINC000006093263	552533909	/nfs/dbraw/zinc/53/39/09/552533909.db2.gz	VYTHUCYRWYFHQH-OAHLLOKOSA-N	-1	1	579.603	3.390	50	0		KGAAMM
Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C	ZINC000006131909	552535179	/nfs/dbraw/zinc/53/51/79/552535179.db2.gz	UBEUBDCROOGPBV-LJQANCHMSA-N	-1	1	534.594	3.469	50	0		KGAAMM
Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C	ZINC000006131911	552535186	/nfs/dbraw/zinc/53/51/86/552535186.db2.gz	UBEUBDCROOGPBV-IBGZPJMESA-N	-1	1	534.594	3.469	50	0		KGAAMM
C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000006132338	552535269	/nfs/dbraw/zinc/53/52/69/552535269.db2.gz	DUZSJHNBESPJMM-QGZVFWFLSA-N	-1	1	508.552	3.393	50	0		KGAAMM
C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000006132340	552535246	/nfs/dbraw/zinc/53/52/46/552535246.db2.gz	DUZSJHNBESPJMM-KRWDZBQOSA-N	-1	1	508.552	3.393	50	0		KGAAMM
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)NCc1ccc2c(c1)OCO2	ZINC000006144287	552546152	/nfs/dbraw/zinc/54/61/52/552546152.db2.gz	XCPUBMSKWMCXMN-AWEZNQCLSA-N	-1	1	518.494	3.356	50	0		KGAAMM
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)NCc1ccc2c(c1)OCO2	ZINC000006144288	552546121	/nfs/dbraw/zinc/54/61/21/552546121.db2.gz	XCPUBMSKWMCXMN-CQSZACIVSA-N	-1	1	518.494	3.356	50	0		KGAAMM
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F	ZINC000006144718	552546984	/nfs/dbraw/zinc/54/69/84/552546984.db2.gz	GVVANLQSMXSSIP-NSHDSACASA-N	-1	1	534.472	3.258	50	0		KGAAMM
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F	ZINC000006144719	552546957	/nfs/dbraw/zinc/54/69/57/552546957.db2.gz	GVVANLQSMXSSIP-LLVKDONJSA-N	-1	1	534.472	3.258	50	0		KGAAMM
Cc1c(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)c(=O)n(-c2ccccc2)n1C	ZINC000006146523	552548266	/nfs/dbraw/zinc/54/82/66/552548266.db2.gz	MTAHDXFFHVRWKW-UHFFFAOYSA-N	-1	1	520.567	3.309	50	0		KGAAMM
COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3c2=O)cc1OC	ZINC000006180943	552561023	/nfs/dbraw/zinc/56/10/23/552561023.db2.gz	LWWBUGYBLSIJHT-UHFFFAOYSA-N	-1	1	535.622	3.339	50	0		KGAAMM
COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)N4CCCCCC4)cc3c2=O)cc1OC	ZINC000006180944	552560974	/nfs/dbraw/zinc/56/09/74/552560974.db2.gz	XWNAQQHUTKFJPX-UHFFFAOYSA-N	-1	1	513.616	3.083	50	0		KGAAMM
COc1ccc(CNC(=O)c2c[n-]c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3c2=O)cc1	ZINC000006180947	552561033	/nfs/dbraw/zinc/56/10/33/552561033.db2.gz	IMMZDPAGIFWMTF-UHFFFAOYSA-N	-1	1	503.580	3.214	50	0		KGAAMM
CCOC(=O)C1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(CC)c4cccc(C)c4)cc3c2=O)CC1	ZINC000006181045	552561219	/nfs/dbraw/zinc/56/12/19/552561219.db2.gz	SOFZFMBTUROEOW-UHFFFAOYSA-N	-1	1	525.627	3.467	50	0		KGAAMM
CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1	ZINC000006181253	552561782	/nfs/dbraw/zinc/56/17/82/552561782.db2.gz	YKFZNFZNVXCGIH-UHFFFAOYSA-N	-1	1	562.442	3.095	50	0		KGAAMM
CCOC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1=O)OCC	ZINC000006181265	552561636	/nfs/dbraw/zinc/56/16/36/552561636.db2.gz	OQIIBQOZVNUMHP-UHFFFAOYSA-N	-1	1	552.447	3.245	50	0		KGAAMM
CCOC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccc(CC)cc3)cc2c1=O)OCC	ZINC000006181268	552561729	/nfs/dbraw/zinc/56/17/29/552561729.db2.gz	CPPSPQIWQNEDFU-UHFFFAOYSA-N	-1	1	501.605	3.045	50	0		KGAAMM
CCOC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccccc3CC)cc2c1=O)OCC	ZINC000006181308	552561611	/nfs/dbraw/zinc/56/16/11/552561611.db2.gz	VOLGCVXJCWHEHZ-UHFFFAOYSA-N	-1	1	501.605	3.045	50	0		KGAAMM
CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCN(c4ccccc4)CC3)c(=O)c2c1	ZINC000006181316	552561720	/nfs/dbraw/zinc/56/17/20/552561720.db2.gz	HSYPXUNKAOGURW-UHFFFAOYSA-N	-1	1	520.586	3.455	50	0		KGAAMM
CCOC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3cc(C)ccc3C)cc2c1=O)OCC	ZINC000006181319	552561667	/nfs/dbraw/zinc/56/16/67/552561667.db2.gz	XUGVWWSHTDHFQD-UHFFFAOYSA-N	-1	1	501.605	3.099	50	0		KGAAMM
CCOC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(CC)c3ccc(F)cc3)cc2c1=O)OCC	ZINC000006181358	552561643	/nfs/dbraw/zinc/56/16/43/552561643.db2.gz	NBHSUJJAIZRCGE-UHFFFAOYSA-N	-1	1	505.568	3.011	50	0		KGAAMM
O=C(NC[C@@H]1CCCO1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000006235141	552571878	/nfs/dbraw/zinc/57/18/78/552571878.db2.gz	IOCZJQKKKXHATK-NWSQWKLXSA-N	-1	1	566.655	3.321	50	0		KGAAMM
O=C(NC1CC1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000006235146	552571841	/nfs/dbraw/zinc/57/18/41/552571841.db2.gz	PISGCASDCLCGGV-MJGOQNOKSA-N	-1	1	522.602	3.304	50	0		KGAAMM
CCCNC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1	ZINC000006235147	193873714	/nfs/dbraw/zinc/87/37/14/193873714.db2.gz	OGNGCKFPYKVBSC-CTNGQTDRSA-N	-1	1	564.664	3.184	50	0		KGAAMM
CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1	ZINC000006296518	552579143	/nfs/dbraw/zinc/57/91/43/552579143.db2.gz	KCQVVBZMSKEHTM-UHFFFAOYSA-N	-1	1	531.638	3.409	50	0		KGAAMM
CCOC(=O)C1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4ccccc4OCC)cc3c2=O)CC1	ZINC000006296730	552579011	/nfs/dbraw/zinc/57/90/11/552579011.db2.gz	CRGZDRZUNWAFOP-UHFFFAOYSA-N	-1	1	541.626	3.167	50	0		KGAAMM
CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCc3cccnc3)c(=O)c2c1	ZINC000006296735	552579170	/nfs/dbraw/zinc/57/91/70/552579170.db2.gz	JDKKDZDVMQMNSI-UHFFFAOYSA-N	-1	1	527.400	3.441	50	0		KGAAMM
Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c(=O)n(-c2ccccc2)n1C	ZINC000006343436	552581473	/nfs/dbraw/zinc/58/14/73/552581473.db2.gz	JXVMYRNYXZPCPB-LJQANCHMSA-N	-1	1	592.630	3.240	50	0		KGAAMM
Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c(=O)n(-c2ccccc2)n1C	ZINC000006343437	552581469	/nfs/dbraw/zinc/58/14/69/552581469.db2.gz	JXVMYRNYXZPCPB-IBGZPJMESA-N	-1	1	592.630	3.240	50	0		KGAAMM
O=c1/c(=C/c2cc(I)cc(I)c2[O-])sc2nc3ccccc3n12	ZINC000006446973	552589737	/nfs/dbraw/zinc/58/97/37/552589737.db2.gz	IYBZVNSCXKSZGG-MLPAPPSSSA-N	-1	1	546.127	3.372	50	0		KGAAMM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)Nc5ccc(S(N)(=O)=O)cc5)cc4)cc3)cc2)cc1	ZINC000008399695	553001759	/nfs/dbraw/zinc/00/17/59/553001759.db2.gz	SVPXFKSTMALJMW-UHFFFAOYSA-N	-1	1	784.876	3.088	50	0		KGAAMM
CSc1nc(N)c(C(c2cn(-c3ccccc3)nc2-c2ccccc2)c2c(N)nc(SC)[nH]c2=O)c(=O)[n-]1	ZINC000008426381	553018052	/nfs/dbraw/zinc/01/80/52/553018052.db2.gz	YFDLVQCSXWDWQJ-UHFFFAOYSA-N	-1	1	544.666	3.494	50	0		KGAAMM
Cn1cnnc1SCC(=O)Nc1ccc2nc(-c3ccc(NC(=O)CSc4nncn4C)cc3[O-])sc2c1	ZINC000008426460	553018412	/nfs/dbraw/zinc/01/84/12/553018412.db2.gz	FUOVFOBDDBNSNZ-UHFFFAOYSA-N	-1	1	567.682	3.388	50	0		KGAAMM
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1	ZINC000008436834	553031118	/nfs/dbraw/zinc/03/11/18/553031118.db2.gz	XATHUJRULCLUBR-UHFFFAOYSA-N	-1	1	615.549	3.412	50	0		KGAAMM
Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1	ZINC000008450013	553057769	/nfs/dbraw/zinc/05/77/69/553057769.db2.gz	UNMOGFONSMJYIB-UHFFFAOYSA-N	-1	1	529.640	3.377	50	0		KGAAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	ZINC000008576299	553078439	/nfs/dbraw/zinc/07/84/39/553078439.db2.gz	KVRRHSNVMRZDEX-UHFFFAOYSA-N	-1	1	527.559	3.470	50	0		KGAAMM
O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1)NCc1ccccc1Cl	ZINC000008592409	553084053	/nfs/dbraw/zinc/08/40/53/553084053.db2.gz	UIQFIGQECANKDE-UHFFFAOYSA-N	-1	1	528.837	3.427	50	0		KGAAMM
O=C(NCCCN1CCCC1=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1	ZINC000008670841	553110306	/nfs/dbraw/zinc/11/03/06/553110306.db2.gz	LMLBSHJRVFFUOI-UHFFFAOYSA-N	-1	1	592.646	3.309	50	0		KGAAMM
CCCSc1nc([O-])c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SCCC)n(C)c2=O)c(=O)n1C	ZINC000008691575	553117671	/nfs/dbraw/zinc/11/76/71/553117671.db2.gz	PMCYJSWBAQVQIL-UHFFFAOYSA-N	-1	1	534.660	3.184	50	0		KGAAMM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1	ZINC000008788804	553144984	/nfs/dbraw/zinc/14/49/84/553144984.db2.gz	JRBJEDOXHGVGOS-SVBPBHIXSA-N	-1	1	511.622	3.073	50	0	biogenic	KGAAMM
CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1	ZINC000009113598	553210842	/nfs/dbraw/zinc/21/08/42/553210842.db2.gz	DRCKIKFFAPFAJT-UHFFFAOYSA-N	-1	1	502.330	3.374	50	0		KGAAMM
CCOc1cc(/C=C2\NC(=O)NC2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000009311627	553239710	/nfs/dbraw/zinc/23/97/10/553239710.db2.gz	QMGFHDPGFAESDQ-NVNXTCNLSA-N	-1	1	508.268	3.147	50	0		KGAAMM
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@]1(C3)C(=O)[N-]C(=O)N(C2CCCCC2)C1=O	ZINC000009356675	553246598	/nfs/dbraw/zinc/24/65/98/553246598.db2.gz	QDKIITKWRHUGJP-KPURRNSFSA-N	-1	1	511.582	3.060	50	0		KGAAMM
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@]1(C3)C(=O)[N-]C(=O)N(C2CCCCC2)C1=O	ZINC000009356676	553246603	/nfs/dbraw/zinc/24/66/03/553246603.db2.gz	QDKIITKWRHUGJP-PZGXJGMVSA-N	-1	1	511.582	3.060	50	0		KGAAMM
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@@]1(C3)C(=O)[N-]C(=O)N(C2CCCCC2)C1=O	ZINC000009356677	553246537	/nfs/dbraw/zinc/24/65/37/553246537.db2.gz	QDKIITKWRHUGJP-ZTOMLWHTSA-N	-1	1	511.582	3.060	50	0		KGAAMM
CCOC(=O)C1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4cc(C)ccc4C)cc3c2=O)CC1	ZINC000009490576	553273921	/nfs/dbraw/zinc/27/39/21/553273921.db2.gz	SILAYFHNTYDTRR-UHFFFAOYSA-N	-1	1	525.627	3.385	50	0		KGAAMM
CC1CCN(S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)c3c2)CC1	ZINC000009490793	553274018	/nfs/dbraw/zinc/27/40/18/553274018.db2.gz	DACMDRQMKSOGKZ-UHFFFAOYSA-N	-1	1	512.607	3.050	50	0		KGAAMM
CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1	ZINC000009495337	553274250	/nfs/dbraw/zinc/27/42/50/553274250.db2.gz	VNKMVCBQBWCOQO-UHFFFAOYSA-N	-1	1	511.600	3.031	50	0		KGAAMM
COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)cc3c2=O)cc1OC	ZINC000009495417	553274589	/nfs/dbraw/zinc/27/45/89/553274589.db2.gz	KHQXEFDDNLLYGH-HDICACEKSA-N	-1	1	527.643	3.184	50	0		KGAAMM
COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3c2=O)cc1OC	ZINC000009495420	553274622	/nfs/dbraw/zinc/27/46/22/553274622.db2.gz	KHQXEFDDNLLYGH-ROUUACIJSA-N	-1	1	527.643	3.184	50	0		KGAAMM
COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3c2=O)cc1OC	ZINC000009495424	553274593	/nfs/dbraw/zinc/27/45/93/553274593.db2.gz	KHQXEFDDNLLYGH-QZTJIDSGSA-N	-1	1	527.643	3.184	50	0		KGAAMM
Nc1nc(SCC(=O)Nc2ccc(F)cc2F)[n-]c(=O)c1NC(=O)c1ccc(Br)cc1	ZINC000009518106	553276360	/nfs/dbraw/zinc/27/63/60/553276360.db2.gz	MJBZOVBEQJSAKX-UHFFFAOYSA-N	-1	1	510.320	3.376	50	0		KGAAMM
CCOc1ccccc1NC(=O)CSc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[n-]1	ZINC000009518241	553276579	/nfs/dbraw/zinc/27/65/79/553276579.db2.gz	JXYYIHHUWISUAP-UHFFFAOYSA-N	-1	1	508.354	3.089	50	0		KGAAMM
CC(C)CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1	ZINC000009686029	553297400	/nfs/dbraw/zinc/29/74/00/553297400.db2.gz	KPGILPHVGWOKFS-UHFFFAOYSA-N	-1	1	527.647	3.013	50	0		KGAAMM
O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1)NCCc1ccccc1	ZINC000009940589	553319463	/nfs/dbraw/zinc/31/94/63/553319463.db2.gz	HKLPGMRJCMVSBC-UHFFFAOYSA-N	-1	1	508.419	3.229	50	0		KGAAMM
CCOC(=O)N1CCN(c2c(Cl)cccc2[N-]S(=O)(=O)c2ccc([C@H]3CNC(=O)C3)cc2)CC1	ZINC000012413569	553364532	/nfs/dbraw/zinc/36/45/32/553364532.db2.gz	GMBAQKTZFOYSAJ-QGZVFWFLSA-N	-1	1	507.012	3.023	50	0		KGAAMM
CCOC(=O)N1CCN(c2c(Cl)cccc2[N-]S(=O)(=O)c2ccc([C@@H]3CNC(=O)C3)cc2)CC1	ZINC000012413571	553364487	/nfs/dbraw/zinc/36/44/87/553364487.db2.gz	GMBAQKTZFOYSAJ-KRWDZBQOSA-N	-1	1	507.012	3.023	50	0		KGAAMM
CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	ZINC000012520918	553382564	/nfs/dbraw/zinc/38/25/64/553382564.db2.gz	BRLGFDUKEGSLRY-UHFFFAOYSA-N	-1	1	513.963	3.021	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1	ZINC000012521206	553382558	/nfs/dbraw/zinc/38/25/58/553382558.db2.gz	AGNWDDKWTKGZKN-UHFFFAOYSA-N	-1	1	509.584	3.183	50	0		KGAAMM
Cc1cccc(N2CCN(C(=O)c3ccc([N-]S(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)cc3)CC2)c1C	ZINC000012521315	553382840	/nfs/dbraw/zinc/38/28/40/553382840.db2.gz	PKNOUYFGJZBGIQ-UHFFFAOYSA-N	-1	1	505.600	3.236	50	0		KGAAMM
COc1ccc([C@@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)N2CCOCC2)cc1	ZINC000012521316	553382847	/nfs/dbraw/zinc/38/28/47/553382847.db2.gz	BREOXUBVDDTQFJ-RUZDIDTESA-N	-1	1	513.591	3.438	50	0		KGAAMM
COc1ccc([C@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)N2CCOCC2)cc1	ZINC000012521317	553382783	/nfs/dbraw/zinc/38/27/83/553382783.db2.gz	BREOXUBVDDTQFJ-VWLOTQADSA-N	-1	1	513.591	3.438	50	0		KGAAMM
CCOc1ccccc1N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1	ZINC000012525961	553383948	/nfs/dbraw/zinc/38/39/48/553383948.db2.gz	YOTDGZDZJATVAS-UHFFFAOYSA-N	-1	1	521.599	3.018	50	0		KGAAMM
CCOC(=O)C1=C(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)[N-]c2ccccc2N=C1CC	ZINC000012529362	553385618	/nfs/dbraw/zinc/38/56/18/553385618.db2.gz	TUECFVRCAZHACB-INIZCTEOSA-N	-1	1	504.543	3.310	50	0		KGAAMM
CCOC(=O)C1=C(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)[N-]c2ccccc2N=C1CC	ZINC000012529364	553385623	/nfs/dbraw/zinc/38/56/23/553385623.db2.gz	TUECFVRCAZHACB-MRXNPFEDSA-N	-1	1	504.543	3.310	50	0		KGAAMM
CCOC(=O)C1=C(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)CC)[N-]c2ccccc2N=C1CC	ZINC000012529609	553385808	/nfs/dbraw/zinc/38/58/08/553385808.db2.gz	NSJLQSYFJMBEEX-QFIPXVFZSA-N	-1	1	510.616	3.262	50	0		KGAAMM
CCOC(=O)C1=C(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)CC)[N-]c2ccccc2N=C1CC	ZINC000012529611	553385795	/nfs/dbraw/zinc/38/57/95/553385795.db2.gz	NSJLQSYFJMBEEX-JOCHJYFZSA-N	-1	1	510.616	3.262	50	0		KGAAMM
O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)[N-]C(=O)c1ccc(OC(F)F)cc1	ZINC000012531194	553386134	/nfs/dbraw/zinc/38/61/34/553386134.db2.gz	LQXHQFWYAZXLQX-SFHVURJKSA-N	-1	1	502.495	3.190	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(-n4cnnn4)cc3)ccc2N2CCCC2)cc1	ZINC000012533375	553387418	/nfs/dbraw/zinc/38/74/18/553387418.db2.gz	BUVUSVKEENSKKK-UHFFFAOYSA-N	-1	1	519.587	3.324	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCOCC3)c2)cc1	ZINC000012536233	553387856	/nfs/dbraw/zinc/38/78/56/553387856.db2.gz	UULOKGJUQFJROM-AREMUKBSSA-N	-1	1	525.627	3.308	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCOCC3)c2)cc1	ZINC000012536234	553387786	/nfs/dbraw/zinc/38/77/86/553387786.db2.gz	UULOKGJUQFJROM-SANMLTNESA-N	-1	1	525.627	3.308	50	0		KGAAMM
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)[N-]C(=O)c3ccc(OC(F)F)cc3)cc2)C1	ZINC000012541339	553389504	/nfs/dbraw/zinc/38/95/04/553389504.db2.gz	JYKBORBLUPYODO-HZPDHXFCSA-N	-1	1	524.542	3.068	50	0		KGAAMM
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)[N-]C(=O)c3ccc(OC(F)F)cc3)cc2)C1	ZINC000012541343	553389510	/nfs/dbraw/zinc/38/95/10/553389510.db2.gz	JYKBORBLUPYODO-IYBDPMFKSA-N	-1	1	524.542	3.068	50	0		KGAAMM
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)[N-]C(=O)c3ccc(OC(F)F)cc3)cc2)C1	ZINC000012541345	553389513	/nfs/dbraw/zinc/38/95/13/553389513.db2.gz	JYKBORBLUPYODO-HOTGVXAUSA-N	-1	1	524.542	3.068	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=S)NC(=O)c3ccco3)ccc2N2CCOCC2)cc1	ZINC000012561732	553394814	/nfs/dbraw/zinc/39/48/14/553394814.db2.gz	FRGZYFMCQUVNIN-UHFFFAOYSA-N	-1	1	516.601	3.052	50	0		KGAAMM
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-]	ZINC000012563509	553395821	/nfs/dbraw/zinc/39/58/21/553395821.db2.gz	NOUPFDZMWFPMQC-UHFFFAOYSA-N	-1	1	521.661	3.302	50	0		KGAAMM
Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2[O-])cc1S(=O)(=O)N1CCCCC1	ZINC000012563616	553395868	/nfs/dbraw/zinc/39/58/68/553395868.db2.gz	XUADQYBGYVRWTI-UHFFFAOYSA-N	-1	1	521.661	3.302	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N2CCOCC2)cc1	ZINC000012564280	553396032	/nfs/dbraw/zinc/39/60/32/553396032.db2.gz	GKHGSNAXKJARHN-UHFFFAOYSA-N	-1	1	511.556	3.314	50	0		KGAAMM
COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(C(=O)[O-])cc3OC)ccc2C)cc1	ZINC000012566279	553396975	/nfs/dbraw/zinc/39/69/75/553396975.db2.gz	RMJGTZDGAQSTHX-UHFFFAOYSA-N	-1	1	506.558	3.312	50	0		KGAAMM
COc1cc(C(=O)NCCOC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc(OC)c1OC	ZINC000012569833	553398028	/nfs/dbraw/zinc/39/80/28/553398028.db2.gz	LBORWKSEXXCHDL-UHFFFAOYSA-N	-1	1	514.556	3.100	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)COc3ccc(OC)cc3)ccc2N2CCOCC2)cc1	ZINC000012570248	553398325	/nfs/dbraw/zinc/39/83/25/553398325.db2.gz	NWSVHUSSXFUNLI-UHFFFAOYSA-N	-1	1	527.599	3.359	50	0		KGAAMM
C[C@H](C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1[O-])N1C(=O)[C@H]2CCCC[C@@H]2C1=O	ZINC000012637734	553407282	/nfs/dbraw/zinc/40/72/82/553407282.db2.gz	MTVRNILPOZADTJ-BVGQSLNGSA-N	-1	1	505.980	3.349	50	0		KGAAMM
Cc1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1NC(=S)NCCN1CCOCC1	ZINC000012654574	553410378	/nfs/dbraw/zinc/41/03/78/553410378.db2.gz	LDZSGHNLLQUNNL-UHFFFAOYSA-N	-1	1	513.483	3.177	50	0		KGAAMM
Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C	ZINC000012658571	553411207	/nfs/dbraw/zinc/41/12/07/553411207.db2.gz	ILBKYALNBNYQCZ-UHFFFAOYSA-N	-1	1	507.678	3.342	50	0		KGAAMM
Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1	ZINC000012875251	553424585	/nfs/dbraw/zinc/42/45/85/553424585.db2.gz	FFHNSVBMDCTNMS-NRFANRHFSA-N	-1	1	507.616	3.128	50	0		KGAAMM
Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1	ZINC000012875259	553424528	/nfs/dbraw/zinc/42/45/28/553424528.db2.gz	FFHNSVBMDCTNMS-OAQYLSRUSA-N	-1	1	507.616	3.128	50	0		KGAAMM
COc1ccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)c(OC)c1	ZINC000012908407	553427067	/nfs/dbraw/zinc/42/70/67/553427067.db2.gz	FXBJRYJGAPXBOM-QFIPXVFZSA-N	-1	1	510.616	3.398	50	0		KGAAMM
COc1ccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)c(OC)c1	ZINC000012908413	553427053	/nfs/dbraw/zinc/42/70/53/553427053.db2.gz	FXBJRYJGAPXBOM-JOCHJYFZSA-N	-1	1	510.616	3.398	50	0		KGAAMM
COc1ccc(CCNC(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)cc1OC	ZINC000012924690	553427472	/nfs/dbraw/zinc/42/74/72/553427472.db2.gz	KVYAUDZFBFRSIV-QHCPKHFHSA-N	-1	1	524.643	3.489	50	0		KGAAMM
COc1ccc(CCNC(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)cc1OC	ZINC000012924694	553427487	/nfs/dbraw/zinc/42/74/87/553427487.db2.gz	KVYAUDZFBFRSIV-HSZRJFAPSA-N	-1	1	524.643	3.489	50	0		KGAAMM
COc1cccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)c1OC	ZINC000013002845	553431824	/nfs/dbraw/zinc/43/18/24/553431824.db2.gz	KXSBHFHSTBZGIM-NRFANRHFSA-N	-1	1	510.616	3.398	50	0		KGAAMM
COc1cccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)c1OC	ZINC000013002848	553431792	/nfs/dbraw/zinc/43/17/92/553431792.db2.gz	KXSBHFHSTBZGIM-OAQYLSRUSA-N	-1	1	510.616	3.398	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@@H]3COc4ccccc4O3)ccc2N2CCOCC2)cc1	ZINC000013017811	553433204	/nfs/dbraw/zinc/43/32/04/553433204.db2.gz	QCCMXLWONLPZFX-DEOSSOPVSA-N	-1	1	525.583	3.111	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H]3COc4ccccc4O3)ccc2N2CCOCC2)cc1	ZINC000013017815	553433236	/nfs/dbraw/zinc/43/32/36/553433236.db2.gz	QCCMXLWONLPZFX-XMMPIXPASA-N	-1	1	525.583	3.111	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3nnc(-c4ccccc4)o3)c2)cc1	ZINC000013113088	553448561	/nfs/dbraw/zinc/44/85/61/553448561.db2.gz	FKVAEIXWTKCKAQ-UHFFFAOYSA-N	-1	1	508.512	3.342	50	0		KGAAMM
CCOC(=O)C1=C(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)[N-]c2ccccc2N=C1CC	ZINC000013148835	553456135	/nfs/dbraw/zinc/45/61/35/553456135.db2.gz	BRRLJBPHHMIGEV-UHFFFAOYSA-N	-1	1	526.615	3.129	50	0		KGAAMM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1c(F)cccc1F	ZINC000013525581	553468966	/nfs/dbraw/zinc/46/89/66/553468966.db2.gz	CHXOZTLOUZWCOC-UHFFFAOYSA-N	-1	1	504.467	3.332	50	0		KGAAMM
O=C1[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@@H]32)C(=O)N1Cc1ccccc1	ZINC000013541490	553469728	/nfs/dbraw/zinc/46/97/28/553469728.db2.gz	KEBJFDRNPVYDHT-BTYSJIOQSA-N	-1	1	505.534	3.460	50	0		KGAAMM
O=c1[nH]c([O-])c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(C4CCCCC4)c(=O)c32)c(=O)n1C1CCCCC1	ZINC000013554344	553471092	/nfs/dbraw/zinc/47/10/92/553471092.db2.gz	RLRFJHSOBZXZOT-IBGZPJMESA-N	-1	1	506.559	3.389	50	0		KGAAMM
O=c1[nH]c([O-])c([C@H]2c3ccccc3Oc3[nH]c(=O)n(C4CCCCC4)c(=O)c32)c(=O)n1C1CCCCC1	ZINC000013554346	553471120	/nfs/dbraw/zinc/47/11/20/553471120.db2.gz	RLRFJHSOBZXZOT-LJQANCHMSA-N	-1	1	506.559	3.389	50	0		KGAAMM
CCCCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCc4ccccc4[C@@H]32)C1=O	ZINC000013554567	553471107	/nfs/dbraw/zinc/47/11/07/553471107.db2.gz	TXZDDRHJALNORG-MNNSJKJDSA-N	-1	1	513.598	3.308	50	0		KGAAMM
CCCCCCN1C(=O)[N-]C(=O)[C@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCc4ccccc4[C@@H]32)C1=O	ZINC000013554569	553471172	/nfs/dbraw/zinc/47/11/72/553471172.db2.gz	TXZDDRHJALNORG-KPURRNSFSA-N	-1	1	513.598	3.308	50	0		KGAAMM
CCCCn1c(=O)[nH]c([O-])c([C@@H]2c3cc(Cl)cc(Cl)c3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c1=O	ZINC000013576679	553475138	/nfs/dbraw/zinc/47/51/38/553475138.db2.gz	PFEMFISCRWIGCS-AWEZNQCLSA-N	-1	1	523.373	3.285	50	0		KGAAMM
CCCCn1c(=O)[nH]c([O-])c([C@H]2c3cc(Cl)cc(Cl)c3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c1=O	ZINC000013576682	553475133	/nfs/dbraw/zinc/47/51/33/553475133.db2.gz	PFEMFISCRWIGCS-CQSZACIVSA-N	-1	1	523.373	3.285	50	0		KGAAMM
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(Cl)cc1	ZINC000013865711	553493555	/nfs/dbraw/zinc/49/35/55/553493555.db2.gz	BVVIMVGBGFOJQB-CYBMUJFWSA-N	-1	1	514.947	3.494	50	0		KGAAMM
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(Cl)cc1	ZINC000013865713	553493597	/nfs/dbraw/zinc/49/35/97/553493597.db2.gz	BVVIMVGBGFOJQB-ZDUSSCGKSA-N	-1	1	514.947	3.494	50	0		KGAAMM
COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3OC)ccc2C)cc1	ZINC000014074818	553499839	/nfs/dbraw/zinc/49/98/39/553499839.db2.gz	FBQWSAUJDUJXKC-UHFFFAOYSA-N	-1	1	506.558	3.312	50	0		KGAAMM
O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1)C1=NNC(=O)CC1	ZINC000014358372	553512969	/nfs/dbraw/zinc/51/29/69/553512969.db2.gz	DIVRSQDYGRILTQ-UHFFFAOYSA-N	-1	1	509.510	3.311	50	0		KGAAMM
COc1cc(CNc2cc(C(=O)NCCNC(C)=O)cc(S(=O)(=O)[N-]c3ccccc3C)c2)ccc1F	ZINC000014530906	553517426	/nfs/dbraw/zinc/51/74/26/553517426.db2.gz	OOOFNJYZZQNDPJ-UHFFFAOYSA-N	-1	1	528.606	3.422	50	0		KGAAMM
CC(=O)NCCNC(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(S(=O)(=O)[N-]c2ccccc2C)c1	ZINC000014536151	1060019329	/nfs/dbraw/zinc/01/93/29/1060019329.db2.gz	WYNLYCVQMCRXFU-UHFFFAOYSA-N	-1	1	522.627	3.209	50	0		KGAAMM
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@H](C)[C@@H]1OC(=O)CCC	ZINC000014853702	553520717	/nfs/dbraw/zinc/52/07/17/553520717.db2.gz	LYDAGTPXPZARPR-XVKHMOOSSA-N	-1	1	534.606	3.234	50	0		KGAAMM
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@H](C)[C@H]1OC(=O)CCC	ZINC000014853708	553520790	/nfs/dbraw/zinc/52/07/90/553520790.db2.gz	LYDAGTPXPZARPR-BLLWMLRJSA-N	-1	1	534.606	3.234	50	0		KGAAMM
CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000015910518	553540719	/nfs/dbraw/zinc/54/07/19/553540719.db2.gz	GMXPSLPSFIFNLH-UHFFFAOYSA-N	-1	1	513.395	3.239	50	0		KGAAMM
Cc1cc(N=c2n(Cc3ccccc3)c3ccccc3n2[C@]2(O)C(=O)[N-]C(=O)NC2=O)n(-c2ccccc2)n1	ZINC000015911181	1059138482	/nfs/dbraw/zinc/13/84/82/1059138482.db2.gz	JWNIWRXIGKRRIQ-UHFFFAOYSA-N	-1	1	521.537	3.069	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c2)cc1	ZINC000015934615	553542525	/nfs/dbraw/zinc/54/25/25/553542525.db2.gz	NTSGWAOORVBCCT-RUZDIDTESA-N	-1	1	513.591	3.438	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)c2)cc1	ZINC000015934616	553542626	/nfs/dbraw/zinc/54/26/26/553542626.db2.gz	NTSGWAOORVBCCT-VWLOTQADSA-N	-1	1	513.591	3.438	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4cc(OC)ccc4OC)CC3)c2)cc1	ZINC000015934949	553542809	/nfs/dbraw/zinc/54/28/09/553542809.db2.gz	NOVSFNMUSOAOCW-UHFFFAOYSA-N	-1	1	525.627	3.471	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1	ZINC000015979465	553548314	/nfs/dbraw/zinc/54/83/14/553548314.db2.gz	FVIWFCBBSYPKFQ-UHFFFAOYSA-N	-1	1	514.931	3.189	50	0		KGAAMM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1	ZINC000016027834	553551370	/nfs/dbraw/zinc/55/13/70/553551370.db2.gz	UGSACCBMCOUBIJ-HXUWFJFHSA-N	-1	1	517.490	3.128	50	0	biogenic	KGAAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	ZINC000016310538	553559758	/nfs/dbraw/zinc/55/97/58/553559758.db2.gz	WIFGPPQYSNDHEJ-UHFFFAOYSA-N	-1	1	515.613	3.069	50	0		KGAAMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1	ZINC000016447622	553564742	/nfs/dbraw/zinc/56/47/42/553564742.db2.gz	DJDMJFZQTWSUJG-UHFFFAOYSA-N	-1	1	502.618	3.047	50	0		KGAAMM
COc1ccc(CCN2C(=O)[N-]C(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1OC	ZINC000016448134	553564914	/nfs/dbraw/zinc/56/49/14/553564914.db2.gz	WYMJDMPKUWEVHV-UHFFFAOYSA-N	-1	1	502.571	3.367	50	0		KGAAMM
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@@]1(C3)C(=O)[N-]C(=O)N(C2CCCCC2)C1=O	ZINC000016974376	553585764	/nfs/dbraw/zinc/58/57/64/553585764.db2.gz	QDKIITKWRHUGJP-MNNSJKJDSA-N	-1	1	511.582	3.060	50	0		KGAAMM
CCCCn1c(=O)[nH]c([O-])c([C@@H]2c3cc(Cl)cc(OC)c3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c1=O	ZINC000017015092	553586567	/nfs/dbraw/zinc/58/65/67/553586567.db2.gz	HSLIZAJGFJQNNH-HNNXBMFYSA-N	-1	1	518.954	3.053	50	0		KGAAMM
CCCCn1c(=O)[nH]c([O-])c([C@H]2c3cc(Cl)cc(OC)c3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c1=O	ZINC000017015095	553586536	/nfs/dbraw/zinc/58/65/36/553586536.db2.gz	HSLIZAJGFJQNNH-OAHLLOKOSA-N	-1	1	518.954	3.053	50	0		KGAAMM
COc1ccc(NS(=O)(=O)c2ccc([O-])c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1	ZINC000017527612	553597131	/nfs/dbraw/zinc/59/71/31/553597131.db2.gz	NIGJVRANQXLCSI-UHFFFAOYSA-N	-1	1	531.612	3.238	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)c(OC)cc2OC)cc1	ZINC000020249505	553629196	/nfs/dbraw/zinc/62/91/96/553629196.db2.gz	TZOOMFZVUJOMGM-UHFFFAOYSA-N	-1	1	508.574	3.323	50	0		KGAAMM
O=C(CSc1nc2c(c(=O)[n-]1)CN(Cc1ccc(F)cc1)CC2)N1CCN(c2ccc(F)cc2)CC1	ZINC000021810407	553717378	/nfs/dbraw/zinc/71/73/78/553717378.db2.gz	AHJQHAHYQLHCGA-UHFFFAOYSA-N	-1	1	511.598	3.460	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2)cc1	ZINC000025326304	553806354	/nfs/dbraw/zinc/80/63/54/553806354.db2.gz	GNFCYHNKTCDOSM-JOCHJYFZSA-N	-1	1	501.630	3.361	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2)cc1	ZINC000025326306	553806371	/nfs/dbraw/zinc/80/63/71/553806371.db2.gz	GNFCYHNKTCDOSM-QFIPXVFZSA-N	-1	1	501.630	3.361	50	0		KGAAMM
CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]	ZINC000026499778	553818537	/nfs/dbraw/zinc/81/85/37/553818537.db2.gz	CTUIJSMDTYBOLW-JTQLQIEISA-N	-1	1	533.100	3.122	50	0		KGAAMM
CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]	ZINC000026503091	553818583	/nfs/dbraw/zinc/81/85/83/553818583.db2.gz	CTUIJSMDTYBOLW-SNVBAGLBSA-N	-1	1	533.100	3.122	50	0		KGAAMM
O=C([O-])CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000029749036	553850829	/nfs/dbraw/zinc/85/08/29/553850829.db2.gz	HKAUWMMVQGDEAJ-GYMZGOSFSA-N	-1	1	527.552	3.206	50	0		KGAAMM
COC(=O)c1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1	ZINC000029749729	553852538	/nfs/dbraw/zinc/85/25/38/553852538.db2.gz	ZTZGHIHYVPDDFA-UHFFFAOYSA-N	-1	1	538.401	3.295	50	0		KGAAMM
COc1ccc(CN2CCN(C(=O)c3c[n-]c4ccc(S(=O)(=O)Nc5ccccc5F)cc4c3=O)CC2)c(OC)c1OC	ZINC000029749785	553852906	/nfs/dbraw/zinc/85/29/06/553852906.db2.gz	ULOVZOWAFOKHTF-UHFFFAOYSA-N	-1	1	610.664	3.452	50	0		KGAAMM
COc1ccc(CCNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)cc1OC	ZINC000032727072	553873767	/nfs/dbraw/zinc/87/37/67/553873767.db2.gz	BDLHMZKBCCQAQP-QHCPKHFHSA-N	-1	1	524.643	3.489	50	0		KGAAMM
COc1ccc(CCNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)cc1OC	ZINC000032727075	553873743	/nfs/dbraw/zinc/87/37/43/553873743.db2.gz	BDLHMZKBCCQAQP-HSZRJFAPSA-N	-1	1	524.643	3.489	50	0		KGAAMM
COc1ccc(CCNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1OC	ZINC000032735821	553874296	/nfs/dbraw/zinc/87/42/96/553874296.db2.gz	GJXUNIOGZUXSRY-QFIPXVFZSA-N	-1	1	510.616	3.099	50	0		KGAAMM
COc1ccc(CCNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1OC	ZINC000032735822	553874232	/nfs/dbraw/zinc/87/42/32/553874232.db2.gz	GJXUNIOGZUXSRY-JOCHJYFZSA-N	-1	1	510.616	3.099	50	0		KGAAMM
COc1ccc(CCN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1OC	ZINC000032735823	553874155	/nfs/dbraw/zinc/87/41/55/553874155.db2.gz	ONAVVVAVOZSSBR-QHCPKHFHSA-N	-1	1	524.643	3.441	50	0		KGAAMM
COc1ccc(CCN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1OC	ZINC000032735824	553874208	/nfs/dbraw/zinc/87/42/08/553874208.db2.gz	ONAVVVAVOZSSBR-HSZRJFAPSA-N	-1	1	524.643	3.441	50	0		KGAAMM
COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)Cc4ccc(F)cc4)CC3)c([O-])c2)c1	ZINC000032914648	553876500	/nfs/dbraw/zinc/87/65/00/553876500.db2.gz	WQOSVSVXSVBVII-UHFFFAOYSA-N	-1	1	521.545	3.328	50	0		KGAAMM
CCC[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(OC)c(OC)c4)ccc3n2)CC1	ZINC000032985207	553885971	/nfs/dbraw/zinc/88/59/71/553885971.db2.gz	URSCCAAPRFGOAB-UHFFFAOYSA-N	-1	1	514.604	3.283	50	0		KGAAMM
COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)N2CCOCC2)cc1	ZINC000033026132	553890595	/nfs/dbraw/zinc/89/05/95/553890595.db2.gz	ZYUPNXSICJTJLE-RUZDIDTESA-N	-1	1	513.591	3.438	50	0		KGAAMM
COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)N2CCOCC2)cc1	ZINC000033026135	553890715	/nfs/dbraw/zinc/89/07/15/553890715.db2.gz	ZYUPNXSICJTJLE-VWLOTQADSA-N	-1	1	513.591	3.438	50	0		KGAAMM
CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000033153858	553911343	/nfs/dbraw/zinc/91/13/43/553911343.db2.gz	QMGFHDPGFAESDQ-OVCLIPMQSA-N	-1	1	508.268	3.147	50	0		KGAAMM
CN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(Br)cc4)ccc3n2)CC1	ZINC000033256339	553915135	/nfs/dbraw/zinc/91/51/35/553915135.db2.gz	CWLBSFHGPUACLK-UHFFFAOYSA-N	-1	1	505.394	3.248	50	0		KGAAMM
O=C(CSc1nc2c(c(=O)[n-]1)CN(Cc1ccc(F)cc1)CC2)N1CCN(c2ccccc2F)CC1	ZINC000033331770	553921006	/nfs/dbraw/zinc/92/10/06/553921006.db2.gz	KMWMOXRUMSQAJU-UHFFFAOYSA-N	-1	1	511.598	3.460	50	0		KGAAMM
COC(=O)c1sccc1NC(=O)CSc1nc2c(c(=O)[n-]1)CN(Cc1ccc(OC)cc1)CC2	ZINC000033331808	553921272	/nfs/dbraw/zinc/92/12/72/553921272.db2.gz	XPIRZNSZAVKYSL-UHFFFAOYSA-N	-1	1	500.602	3.328	50	0		KGAAMM
COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(c5ccc(Cl)cc5)CC4)[nH]c3c2cc1OC	ZINC000033356348	553940980	/nfs/dbraw/zinc/94/09/80/553940980.db2.gz	ZMLCNMSTHRCLBY-GOSISDBHSA-N	-1	1	528.034	3.154	50	0		KGAAMM
COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(c5ccc(Cl)cc5)CC4)[nH]c3c2cc1OC	ZINC000033356349	553940908	/nfs/dbraw/zinc/94/09/08/553940908.db2.gz	ZMLCNMSTHRCLBY-SFHVURJKSA-N	-1	1	528.034	3.154	50	0		KGAAMM
O=C(c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCN(c2ccccn2)CC1	ZINC000033357124	553946858	/nfs/dbraw/zinc/94/68/58/553946858.db2.gz	GCWIOKQIEUXJHJ-RSXGOPAZSA-N	-1	1	668.776	3.401	50	0		KGAAMM
O=C(c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(F)cc2)c1)N1CCC2(CC1)OCCO2	ZINC000033357129	553946804	/nfs/dbraw/zinc/94/68/04/553946804.db2.gz	SSMZFOYOJSSIHB-GGAORHGYSA-N	-1	1	608.692	3.391	50	0		KGAAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2)cc1	ZINC000034681381	553984879	/nfs/dbraw/zinc/98/48/79/553984879.db2.gz	GZZSCWKYWFSOSZ-UHFFFAOYSA-N	-1	1	523.036	3.055	50	0		KGAAMM
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5cnc[nH]5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000035361190	554044307	/nfs/dbraw/zinc/04/43/07/554044307.db2.gz	OUUKRAIZMNAQPJ-HDQMAWSMSA-N	-1	1	522.646	3.221	50	0	biogenic	KGAAMM
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5cnc[nH]5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000035361193	554044365	/nfs/dbraw/zinc/04/43/65/554044365.db2.gz	OUUKRAIZMNAQPJ-XKCKMHGMSA-N	-1	1	522.646	3.221	50	0	biogenic	KGAAMM
CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(c4ncc(Br)cn4)CC3)c2c1	ZINC000036360633	554224016	/nfs/dbraw/zinc/22/40/16/554224016.db2.gz	YJGUUHVVFWNFOB-IBGZPJMESA-N	-1	1	501.385	3.263	50	0		KGAAMM
CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ncc(Br)cn4)CC3)c2c1	ZINC000036360634	554224010	/nfs/dbraw/zinc/22/40/10/554224010.db2.gz	YJGUUHVVFWNFOB-LJQANCHMSA-N	-1	1	501.385	3.263	50	0		KGAAMM
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1	ZINC000038140487	554263917	/nfs/dbraw/zinc/26/39/17/554263917.db2.gz	NXUOUZFSIKKYOH-HXUWFJFHSA-N	-1	1	543.596	3.488	50	0		KGAAMM
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1	ZINC000038140488	554263851	/nfs/dbraw/zinc/26/38/51/554263851.db2.gz	NXUOUZFSIKKYOH-FQEVSTJZSA-N	-1	1	543.596	3.488	50	0		KGAAMM
COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)c1	ZINC000038140794	554264425	/nfs/dbraw/zinc/26/44/25/554264425.db2.gz	YRLNDXMDFNJTSG-JOCHJYFZSA-N	-1	1	537.642	3.218	50	0		KGAAMM
COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)c1	ZINC000038140795	554264533	/nfs/dbraw/zinc/26/45/33/554264533.db2.gz	YRLNDXMDFNJTSG-QFIPXVFZSA-N	-1	1	537.642	3.218	50	0		KGAAMM
COc1ccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)c(OC)c1OC	ZINC000038152201	554272027	/nfs/dbraw/zinc/27/20/27/554272027.db2.gz	NGRLJNDSHXZAFI-OAQYLSRUSA-N	-1	1	540.642	3.407	50	0		KGAAMM
COc1ccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)c(OC)c1OC	ZINC000038152202	554271966	/nfs/dbraw/zinc/27/19/66/554271966.db2.gz	NGRLJNDSHXZAFI-NRFANRHFSA-N	-1	1	540.642	3.407	50	0		KGAAMM
O=C(Nc1ccc2c(c1)OCO2)[C@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21	ZINC000038828131	554277874	/nfs/dbraw/zinc/27/78/74/554277874.db2.gz	JCSCQHBNFANYBY-IBGZPJMESA-N	-1	1	501.543	3.022	50	0		KGAAMM
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21	ZINC000038828132	554277952	/nfs/dbraw/zinc/27/79/52/554277952.db2.gz	JCSCQHBNFANYBY-LJQANCHMSA-N	-1	1	501.543	3.022	50	0		KGAAMM
CC(C)(C)OC(=O)N1CCN(CC(=O)[O-])CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1	ZINC000039959762	554281715	/nfs/dbraw/zinc/28/17/15/554281715.db2.gz	NDHHFZCDHYVCTI-UHFFFAOYSA-N	-1	1	530.663	3.098	50	0		KGAAMM
COc1ccc(CNC(=O)CSc2ncc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(=O)[n-]2)cc1	ZINC000046016343	554318465	/nfs/dbraw/zinc/31/84/65/554318465.db2.gz	RINCKACJJQDKGT-UHFFFAOYSA-N	-1	1	514.412	3.327	50	0		KGAAMM
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1	ZINC000059652366	554419844	/nfs/dbraw/zinc/41/98/44/554419844.db2.gz	VERVEGOWZOQKEE-UHFFFAOYSA-N	-1	1	539.513	3.289	50	0		KGAAMM
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1	ZINC000059652374	554419819	/nfs/dbraw/zinc/41/98/19/554419819.db2.gz	DCEHINCHQVEJLF-UHFFFAOYSA-N	-1	1	521.576	3.424	50	0		KGAAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1Cl	ZINC000059652672	554420089	/nfs/dbraw/zinc/42/00/89/554420089.db2.gz	ZQWBJKTYIUQQNA-UHFFFAOYSA-N	-1	1	519.988	3.232	50	0		KGAAMM
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	ZINC000060184706	554502774	/nfs/dbraw/zinc/50/27/74/554502774.db2.gz	UIFFUZWRFRDZJC-RNRURVQLSA-N	-1	1	548.633	3.480	50	0	in-vivo	KGAAMM
CCCSc1nc(O)c([C@H](c2ccc(OC)c(O)c2)c2c(=O)nc(SCCC)n(C)c2[O-])c(=O)n1C	ZINC000070460515	553594436	/nfs/dbraw/zinc/59/44/36/553594436.db2.gz	VMKMMZIHASFJAY-INIZCTEOSA-N	-1	1	534.660	3.184	50	0		KGAAMM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1OC	ZINC000070697484	553612786	/nfs/dbraw/zinc/61/27/86/553612786.db2.gz	OZPJELXQAXGZCQ-DLFZDVPBSA-N	-1	1	540.620	3.263	50	0	biogenic	KGAAMM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1OC	ZINC000070697489	553612839	/nfs/dbraw/zinc/61/28/39/553612839.db2.gz	OZPJELXQAXGZCQ-JOMNFKBKSA-N	-1	1	540.620	3.263	50	0	biogenic	KGAAMM
COc1ncc(-c2cc3n[nH]cc3c(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c2)cc1[N-]S(C)(=O)=O	ZINC000095938263	553715232	/nfs/dbraw/zinc/71/52/32/553715232.db2.gz	NLUPPCTVKHDVIQ-GASCZTMLSA-N	-1	1	512.592	3.269	50	0	in-vitro	KGAAMM
O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)ccc21)N1CCCCC1	ZINC000096324078	553752097	/nfs/dbraw/zinc/75/20/97/553752097.db2.gz	BADYATJTQSPQJL-UHFFFAOYSA-N	-1	1	503.602	3.038	50	0		KGAAMM
O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)ccc21)N1CCOCC1	ZINC000096324094	553752160	/nfs/dbraw/zinc/75/21/60/553752160.db2.gz	ADAUAMNMEQJBSV-UHFFFAOYSA-N	-1	1	515.535	3.132	50	0		KGAAMM
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2C)cc1	ZINC000097979377	553978790	/nfs/dbraw/zinc/97/87/90/553978790.db2.gz	SEIWLEHRNRFADV-HXUWFJFHSA-N	-1	1	539.610	3.227	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2)cc1	ZINC000097980629	553990317	/nfs/dbraw/zinc/99/03/17/553990317.db2.gz	MNCMYKOVQWLJHN-HMMYKYKNSA-N	-1	1	541.651	3.255	50	0		KGAAMM
NC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc1)CCCC2	ZINC000097982312	554001203	/nfs/dbraw/zinc/00/12/03/554001203.db2.gz	DCLFOYTYRRITEE-UHFFFAOYSA-N	-1	1	571.633	3.093	50	0		KGAAMM
CN(C)S(=O)(=O)c1cccc(C(=O)NC(=S)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2[O-])c1	ZINC000097982338	554001187	/nfs/dbraw/zinc/00/11/87/554001187.db2.gz	DBHCOHPGKBQYNM-UHFFFAOYSA-N	-1	1	569.086	3.224	50	0		KGAAMM
COc1c(NC(=O)CSc2nc(N)cc(=O)[n-]2)cc(Br)c(Br)c1Br	ZINC000097995366	554034545	/nfs/dbraw/zinc/03/45/45/554034545.db2.gz	CPBBYEWWOXTYRJ-UHFFFAOYSA-N	-1	1	543.035	3.379	50	0		KGAAMM
COC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[n-]2)cc1	ZINC000097999343	554042395	/nfs/dbraw/zinc/04/23/95/554042395.db2.gz	DKNSZWJMAGGXII-UHFFFAOYSA-N	-1	1	538.401	3.295	50	0		KGAAMM
COc1cc2ccnc(Cc3cc(OC)c(OC)cc3[N-]S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)c2cc1OC	ZINC000098043290	554126480	/nfs/dbraw/zinc/12/64/80/554126480.db2.gz	YWIVAGQIHCYHQM-UHFFFAOYSA-N	-1	1	606.657	3.211	50	0		KGAAMM
CCOC(=O)C1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4ccc(Cl)cc4)cc3c2=O)CC1	ZINC000098049772	554168806	/nfs/dbraw/zinc/16/88/06/554168806.db2.gz	WPUBANXVWUHMNZ-UHFFFAOYSA-N	-1	1	532.018	3.422	50	0		KGAAMM
CCOC(=O)C1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4ccc(Cl)cc4)cc3c2=O)CC1	ZINC000098049772	554168801	/nfs/dbraw/zinc/16/88/01/554168801.db2.gz	WPUBANXVWUHMNZ-UHFFFAOYSA-N	-1	1	532.018	3.422	50	0		KGAAMM
CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4ccc(C(C)C)cc4)cc3c2=O)CC1	ZINC000098049832	554169423	/nfs/dbraw/zinc/16/94/23/554169423.db2.gz	BWTIICZYWLTVHY-UHFFFAOYSA-N	-1	1	540.642	3.391	50	0		KGAAMM
CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4ccc(Br)cc4)cc3c2=O)CC1	ZINC000098049834	554169388	/nfs/dbraw/zinc/16/93/88/554169388.db2.gz	SXVPOLKVMLVDBZ-UHFFFAOYSA-N	-1	1	577.457	3.030	50	0		KGAAMM
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CC(=O)[O-])N[C@]32c3ccccc3N(Cc3ccccc3Cl)C2=O)cc1	ZINC000100138654	554227284	/nfs/dbraw/zinc/22/72/84/554227284.db2.gz	UWGGBQRXBXVNRS-CVRJGYJLSA-N	-1	1	545.979	3.343	50	0		KGAAMM
CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=S)n3C2CCCCC2)cc1	ZINC000100229983	554255529	/nfs/dbraw/zinc/25/55/29/554255529.db2.gz	GGJNAQNINSBIOL-HXUWFJFHSA-N	-1	1	545.565	3.058	50	0		KGAAMM
CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=S)n3C2CCCCC2)cc1	ZINC000100229985	554255582	/nfs/dbraw/zinc/25/55/82/554255582.db2.gz	GGJNAQNINSBIOL-FQEVSTJZSA-N	-1	1	545.565	3.058	50	0		KGAAMM
Cc1cc(C)cc(-n2c(O)c(C(c3ccncc3)[C@@H]3C(=O)N=C([O-])N(c4cc(C)cc(C)c4)C3=O)c(=O)[nH]c2=O)c1	ZINC000100314764	554302443	/nfs/dbraw/zinc/30/24/43/554302443.db2.gz	DZTIBBALVUACPR-DNQXCXABSA-N	-1	1	553.575	3.197	50	0		KGAAMM
Cc1cc(C)cc(-n2c(O)c(C(c3ccncc3)[C@H]3C(=O)N=C([O-])N(c4cc(C)cc(C)c4)C3=O)c(=O)[nH]c2=O)c1	ZINC000100314771	554302462	/nfs/dbraw/zinc/30/24/62/554302462.db2.gz	DZTIBBALVUACPR-ZEQRLZLVSA-N	-1	1	553.575	3.197	50	0		KGAAMM
CCCSc1nc(O)c(C(c2ccc(OC)c(O)c2)c2c(=O)nc(SCCC)n(C)c2[O-])c(=O)n1C	ZINC000100509375	554408401	/nfs/dbraw/zinc/40/84/01/554408401.db2.gz	YVIKNSIYGUSCAV-UHFFFAOYSA-N	-1	1	534.660	3.184	50	0		KGAAMM
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	ZINC000100534434	554411785	/nfs/dbraw/zinc/41/17/85/554411785.db2.gz	DWGNLUPSJMJNNZ-VMOHIOPYSA-N	-1	1	559.438	3.284	50	0		KGAAMM
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	ZINC000100534438	554411827	/nfs/dbraw/zinc/41/18/27/554411827.db2.gz	DWGNLUPSJMJNNZ-IYMWYRQMSA-N	-1	1	559.438	3.284	50	0		KGAAMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)c2)cc(C(=O)OC)c1	ZINC000100563566	554419229	/nfs/dbraw/zinc/41/92/29/554419229.db2.gz	TYALYZQPGHFOHG-HDICACEKSA-N	-1	1	534.974	3.394	50	0		KGAAMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc(C(=O)OC)c1	ZINC000100563568	554419185	/nfs/dbraw/zinc/41/91/85/554419185.db2.gz	TYALYZQPGHFOHG-ROUUACIJSA-N	-1	1	534.974	3.394	50	0		KGAAMM
CCCSc1nc(O)c([C@@H](c2ccc(OC)c(O)c2)c2c(=O)nc(SCCC)n(C)c2[O-])c(=O)n1C	ZINC000101082054	554579140	/nfs/dbraw/zinc/57/91/40/554579140.db2.gz	VMKMMZIHASFJAY-MRXNPFEDSA-N	-1	1	534.660	3.184	50	0		KGAAMM
CCOC(=O)c1oc2ccc(S(=O)(=O)[N-]c3cc4c(cc3N3CCCCC3)n(C)c(=O)c(=O)n4C)cc2c1C	ZINC000101096751	554584663	/nfs/dbraw/zinc/58/46/63/554584663.db2.gz	CMQXSGVMVOBOCW-UHFFFAOYSA-N	-1	1	554.625	3.260	50	0		KGAAMM
Cc1ccc(N2CC[NH+](Cc3cc(=O)[nH]c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3)CC2)cc1C	ZINC000101210434	554679007	/nfs/dbraw/zinc/67/90/07/554679007.db2.gz	SFCCKRBEBTWXSL-UHFFFAOYSA-N	-1	1	551.091	3.090	50	0		KGAAMM
Cc1ccc(NC(=O)c2[n-]cnc2N=c2sc(C(=O)N3CCOCC3)c(N)n2-c2ccccc2)cc1	ZINC000101387000	554752933	/nfs/dbraw/zinc/75/29/33/554752933.db2.gz	ZZBMHBSRJRTCLJ-JVCXMKTPSA-N	-1	1	503.588	3.110	50	0		KGAAMM
Cc1ccc(NC(=O)c2nc[n-]c2N=c2sc(C(=O)N3CCOCC3)c(N)n2-c2ccccc2)cc1	ZINC000101387000	554752929	/nfs/dbraw/zinc/75/29/29/554752929.db2.gz	ZZBMHBSRJRTCLJ-JVCXMKTPSA-N	-1	1	503.588	3.110	50	0		KGAAMM
COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(c5cc(Cl)ccc5C)CC4)[nH]c3c2cc1OC	ZINC000101425502	554768542	/nfs/dbraw/zinc/76/85/42/554768542.db2.gz	JUZUFRNYGQJWCQ-GOSISDBHSA-N	-1	1	542.061	3.462	50	0		KGAAMM
COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(c5cc(Cl)ccc5C)CC4)[nH]c3c2cc1OC	ZINC000101425506	554768474	/nfs/dbraw/zinc/76/84/74/554768474.db2.gz	JUZUFRNYGQJWCQ-SFHVURJKSA-N	-1	1	542.061	3.462	50	0		KGAAMM
COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)NCCCN1CCN(c3cccc(Cl)c3)CC1)c2=O	ZINC000101623255	554810773	/nfs/dbraw/zinc/81/07/73/554810773.db2.gz	LVDKSSUYLOKRDV-UHFFFAOYSA-N	-1	1	544.077	3.218	50	0		KGAAMM
COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)c2=O	ZINC000101623741	554810671	/nfs/dbraw/zinc/81/06/71/554810671.db2.gz	MOUOTTYQOPRLSL-UHFFFAOYSA-N	-1	1	537.686	3.181	50	0		KGAAMM
CC(C)(C)OC(=O)C[NH+](CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-])CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000101781277	554838199	/nfs/dbraw/zinc/83/81/99/554838199.db2.gz	AWLJFTJNUPJKTQ-UIOOFZCWSA-N	-1	1	561.673	3.146	50	0		KGAAMM
CC(C)(C)OC(=O)C[N@H+](CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)[O-])CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000101781280	554838248	/nfs/dbraw/zinc/83/82/48/554838248.db2.gz	AWLJFTJNUPJKTQ-WMPKNSHKSA-N	-1	1	561.673	3.146	50	0		KGAAMM
CC(C)(C)OC(=O)C[N@@H+](CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)[O-])CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000101781280	554838246	/nfs/dbraw/zinc/83/82/46/554838246.db2.gz	AWLJFTJNUPJKTQ-WMPKNSHKSA-N	-1	1	561.673	3.146	50	0		KGAAMM
CC(C)(C)OC(=O)C[NH+](CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)[O-])CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000101781284	554838204	/nfs/dbraw/zinc/83/82/04/554838204.db2.gz	AWLJFTJNUPJKTQ-CLJLJLNGSA-N	-1	1	561.673	3.146	50	0		KGAAMM
CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2)CC1	ZINC000101910109	554849401	/nfs/dbraw/zinc/84/94/01/554849401.db2.gz	UUZSCLCIATZDFY-UHFFFAOYSA-N	-1	1	546.049	3.034	50	0		KGAAMM
CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2)CC1	ZINC000102314649	554911073	/nfs/dbraw/zinc/91/10/73/554911073.db2.gz	XYIKRBWMMGJNSC-UHFFFAOYSA-N	-1	1	546.049	3.035	50	0		KGAAMM
COc1cc(CCNS(C)(=O)=O)c(S(=O)(=O)[N-]c2ccc(Oc3ccc4c(c3)OCO4)cc2)cc1OC	ZINC000102451127	554931672	/nfs/dbraw/zinc/93/16/72/554931672.db2.gz	HFCTZSDOKRQUCQ-UHFFFAOYSA-N	-1	1	550.611	3.117	50	0		KGAAMM
CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@@H]2c3ccccc3C=NN12	ZINC000102465532	554935702	/nfs/dbraw/zinc/93/57/02/554935702.db2.gz	ZOEQKGZZYIVJKO-XZSHTLEFSA-N	-1	1	552.587	3.380	50	0		KGAAMM
CCOC(=O)N1CCN(C(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1	ZINC000102771678	555060620	/nfs/dbraw/zinc/06/06/20/555060620.db2.gz	SIWFJGSPJWLDFL-GGAORHGYSA-N	-1	1	623.707	3.326	50	0		KGAAMM
COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2N2CCOCC2)cc1	ZINC000102784375	555067271	/nfs/dbraw/zinc/06/72/71/555067271.db2.gz	LQPWGTRVWKWKCF-UHFFFAOYSA-N	-1	1	555.653	3.322	50	0	biogenic	KGAAMM
CCN(CC)c1ccc(NC(=O)c2ccc(OCC(N)=O)c(OC)c2)cc1S(=O)(=O)[N-]c1ccc(OC)cc1	ZINC000102885751	555116027	/nfs/dbraw/zinc/11/60/27/555116027.db2.gz	ITAANXPTRVAWQM-UHFFFAOYSA-N	-1	1	556.641	3.467	50	0		KGAAMM
CCc1c(C)sc2nc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc6c(c5)CC(=O)N6)CC4)cc3)[n-]c(=O)c12	ZINC000102897498	555137885	/nfs/dbraw/zinc/13/78/85/555137885.db2.gz	RXYDEZQCHNSWLJ-UHFFFAOYSA-N	-1	1	577.688	3.164	50	0		KGAAMM
COc1cccc([N-]S(=O)(=O)c2cccc(-c3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)c2)c1	ZINC000102898771	555138516	/nfs/dbraw/zinc/13/85/16/555138516.db2.gz	WDFOEDXWUASFCY-UHFFFAOYSA-N	-1	1	556.622	3.234	50	0		KGAAMM
O=C(COC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br	ZINC000102908383	555141631	/nfs/dbraw/zinc/14/16/31/555141631.db2.gz	PEEWTECTFLSVBM-UHFFFAOYSA-N	-1	1	545.371	3.215	50	0		KGAAMM
C[C@@H](C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1[O-])N1C(=O)[C@@H]2CCCC[C@@H]2C1=O	ZINC000102913969	555143474	/nfs/dbraw/zinc/14/34/74/555143474.db2.gz	MTVRNILPOZADTJ-DOPJRALCSA-N	-1	1	505.980	3.349	50	0		KGAAMM
C[C@H](C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1[O-])N1C(=O)[C@@H]2CCCC[C@@H]2C1=O	ZINC000102913972	555143524	/nfs/dbraw/zinc/14/35/24/555143524.db2.gz	MTVRNILPOZADTJ-XWIAVFTESA-N	-1	1	505.980	3.349	50	0		KGAAMM
CC(C)OCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000102922418	555147404	/nfs/dbraw/zinc/14/74/04/555147404.db2.gz	BTQPTYJARDUETG-UHFFFAOYSA-N	-1	1	532.084	3.389	50	0		KGAAMM
NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(C=CC(=O)OCC(=O)c3ccc(OC(F)F)cc3)cc2)c1	ZINC000102926694	1059657509	/nfs/dbraw/zinc/65/75/09/1059657509.db2.gz	CPQZYLNMDMYCLL-MLPAPPSSSA-N	-1	1	566.560	3.176	50	0		KGAAMM
NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(C=CC(=O)OCC(=O)c3ccc(OC(F)F)cc3)cc2)c1	ZINC000102926696	555151374	/nfs/dbraw/zinc/15/13/74/555151374.db2.gz	CPQZYLNMDMYCLL-AWNIVKPZSA-N	-1	1	566.560	3.176	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cccc(NC(=S)NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1	ZINC000102929558	555155314	/nfs/dbraw/zinc/15/53/14/555155314.db2.gz	QXAMJXUHJGRATB-UHFFFAOYSA-N	-1	1	574.706	3.407	50	0		KGAAMM
CCc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C\c2ccc(S(=O)(=O)[N-]c3cccc(S(N)(=O)=O)c3)cc2)cc1	ZINC000102929900	1059657473	/nfs/dbraw/zinc/65/74/73/1059657473.db2.gz	NPOBUOARNCVRAY-MUMAZLPKSA-N	-1	1	557.650	3.281	50	0		KGAAMM
CCc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(S(=O)(=O)[N-]c3cccc(S(N)(=O)=O)c3)cc2)cc1	ZINC000102929901	555156258	/nfs/dbraw/zinc/15/62/58/555156258.db2.gz	NPOBUOARNCVRAY-QIPHDZALSA-N	-1	1	557.650	3.281	50	0		KGAAMM
CCc1ccc(NC(=O)[C@H](C)OC(=O)/C=C\c2ccc(S(=O)(=O)[N-]c3cccc(S(N)(=O)=O)c3)cc2)cc1	ZINC000102929902	1059657362	/nfs/dbraw/zinc/65/73/62/1059657362.db2.gz	NPOBUOARNCVRAY-QMJOVRGKSA-N	-1	1	557.650	3.281	50	0		KGAAMM
CCc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(S(=O)(=O)[N-]c3cccc(S(N)(=O)=O)c3)cc2)cc1	ZINC000102929906	555156115	/nfs/dbraw/zinc/15/61/15/555156115.db2.gz	NPOBUOARNCVRAY-FYXHJSOBSA-N	-1	1	557.650	3.281	50	0		KGAAMM
O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1	ZINC000102935751	555163172	/nfs/dbraw/zinc/16/31/72/555163172.db2.gz	QJISYHIFCKMABH-JOCHJYFZSA-N	-1	1	561.707	3.383	50	0		KGAAMM
O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-])[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1	ZINC000102935753	555163207	/nfs/dbraw/zinc/16/32/07/555163207.db2.gz	QJISYHIFCKMABH-QFIPXVFZSA-N	-1	1	561.707	3.383	50	0		KGAAMM
O=C([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(Cl)cc1Cl	ZINC000102972868	555182891	/nfs/dbraw/zinc/18/28/91/555182891.db2.gz	OSFDAZJEWFVAFP-UHFFFAOYSA-N	-1	1	529.807	3.167	50	0		KGAAMM
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3nnn([O-])c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F	ZINC000102975058	555184716	/nfs/dbraw/zinc/18/47/16/555184716.db2.gz	GGYPVCOXZVXYAM-LLVKDONJSA-N	-1	1	535.460	3.071	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)/C=C\c4ccccc4)CC3)cc2)cc1	ZINC000102993105	1059136546	/nfs/dbraw/zinc/13/65/46/1059136546.db2.gz	MNCMYKOVQWLJHN-HKWRFOASSA-N	-1	1	541.651	3.255	50	0		KGAAMM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000102993259	555193444	/nfs/dbraw/zinc/19/34/44/555193444.db2.gz	UJHXKMXNZCWTBN-HSZRJFAPSA-N	-1	1	535.578	3.254	50	0		KGAAMM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000102993263	555193658	/nfs/dbraw/zinc/19/36/58/555193658.db2.gz	UJHXKMXNZCWTBN-QHCPKHFHSA-N	-1	1	535.578	3.254	50	0		KGAAMM
COc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1S(=O)(=O)N1CCOCC1	ZINC000102994090	555194083	/nfs/dbraw/zinc/19/40/83/555194083.db2.gz	PSLVURIXTVXMLT-UHFFFAOYSA-N	-1	1	567.592	3.047	50	0		KGAAMM
CCC1(CC)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(Br)cc3)ccc2OC)C1=O	ZINC000102994400	555194685	/nfs/dbraw/zinc/19/46/85/555194685.db2.gz	DFGHSEXLKUZIQY-UHFFFAOYSA-N	-1	1	553.435	3.308	50	0		KGAAMM
CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)c2)cc1	ZINC000102996629	555196568	/nfs/dbraw/zinc/19/65/68/555196568.db2.gz	BWDJFZXLSLQZCF-UHFFFAOYSA-N	-1	1	559.666	3.468	50	0		KGAAMM
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1	ZINC000102996634	555196417	/nfs/dbraw/zinc/19/64/17/555196417.db2.gz	XDSPWASOHYASQN-UHFFFAOYSA-N	-1	1	551.593	3.347	50	0		KGAAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)cc1	ZINC000102996638	555196451	/nfs/dbraw/zinc/19/64/51/555196451.db2.gz	KVYARZXWRXIAHA-UHFFFAOYSA-N	-1	1	529.640	3.377	50	0		KGAAMM
CCN(CC)c1ccc(NC(=O)CNS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)[N-]c1ccc(OC)cc1	ZINC000102996704	555196439	/nfs/dbraw/zinc/19/64/39/555196439.db2.gz	DJXUCAKPJYYGKE-UHFFFAOYSA-N	-1	1	564.661	3.398	50	0		KGAAMM
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1S(=O)(=O)N1CCOCC1	ZINC000103000444	555200019	/nfs/dbraw/zinc/20/00/19/555200019.db2.gz	QESZLFURGMTUAI-UHFFFAOYSA-N	-1	1	566.057	3.423	50	0		KGAAMM
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1	ZINC000103001005	555200979	/nfs/dbraw/zinc/20/09/79/555200979.db2.gz	KAYANRDVVVNBTC-UHFFFAOYSA-N	-1	1	537.566	3.039	50	0		KGAAMM
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	ZINC000103001011	555200960	/nfs/dbraw/zinc/20/09/60/555200960.db2.gz	IBAHAFDBYNTPLU-UHFFFAOYSA-N	-1	1	536.031	3.414	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(=O)[nH]c4ccccc43)ccc2N2CCOCC2)cc1	ZINC000103011929	555206683	/nfs/dbraw/zinc/20/66/83/555206683.db2.gz	QGUPOWVJSYNRBW-UHFFFAOYSA-N	-1	1	534.594	3.426	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3sc4[nH]c(C)nc(=O)c4c3C)ccc2N2CCOCC2)cc1	ZINC000103012005	555206731	/nfs/dbraw/zinc/20/67/31/555206731.db2.gz	VYIPGSHXOZPLMO-UHFFFAOYSA-N	-1	1	569.665	3.500	50	0		KGAAMM
CCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)N(CCOC)CCOC)c2)[N-]c2ccccc2N=C1CC	ZINC000103022883	555213849	/nfs/dbraw/zinc/21/38/49/555213849.db2.gz	HTJQKNAJVHIRLY-UHFFFAOYSA-N	-1	1	558.657	3.083	50	0		KGAAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc2N2CCCC2)cc1	ZINC000103049494	555231579	/nfs/dbraw/zinc/23/15/79/555231579.db2.gz	USNXQEYAYLLOHW-UHFFFAOYSA-N	-1	1	534.594	3.331	50	0		KGAAMM
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1)c1ccc([O-])cc1O	ZINC000103069838	555250530	/nfs/dbraw/zinc/25/05/30/555250530.db2.gz	ZEECCFWABQFAMM-UHFFFAOYSA-N	-1	1	570.624	3.481	50	0		KGAAMM
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000103090865	555269716	/nfs/dbraw/zinc/26/97/16/555269716.db2.gz	VOQARONKWPIJCR-GOSISDBHSA-N	-1	1	603.675	3.001	50	0		KGAAMM
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000103090869	555269731	/nfs/dbraw/zinc/26/97/31/555269731.db2.gz	VOQARONKWPIJCR-SFHVURJKSA-N	-1	1	603.675	3.001	50	0		KGAAMM
COC(=O)c1cc(NC(=O)COC(=O)c2cccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)c2)cc(C(=O)OC)c1	ZINC000103098470	555275795	/nfs/dbraw/zinc/27/57/95/555275795.db2.gz	KMMVPLLUOZJOPU-UHFFFAOYSA-N	-1	1	562.503	3.134	50	0		KGAAMM
CNC(=O)NC(=O)[C@H](OC(=O)[C@@H](CCSC)[N-]S(=O)(=O)c1c(Cl)cccc1Cl)c1ccccc1	ZINC000103115750	555288055	/nfs/dbraw/zinc/28/80/55/555288055.db2.gz	WMLUCSKHHSELLS-IAGOWNOFSA-N	-1	1	548.470	3.134	50	0		KGAAMM
CNC(=O)NC(=O)[C@@H](OC(=O)[C@@H](CCSC)[N-]S(=O)(=O)c1c(Cl)cccc1Cl)c1ccccc1	ZINC000103115752	555288086	/nfs/dbraw/zinc/28/80/86/555288086.db2.gz	WMLUCSKHHSELLS-SJORKVTESA-N	-1	1	548.470	3.134	50	0		KGAAMM
CNC(=O)NC(=O)[C@H](OC(=O)[C@H](CCSC)[N-]S(=O)(=O)c1c(Cl)cccc1Cl)c1ccccc1	ZINC000103115753	555288040	/nfs/dbraw/zinc/28/80/40/555288040.db2.gz	WMLUCSKHHSELLS-DLBZAZTESA-N	-1	1	548.470	3.134	50	0		KGAAMM
CNC(=O)NC(=O)[C@@H](OC(=O)[C@H](CCSC)[N-]S(=O)(=O)c1c(Cl)cccc1Cl)c1ccccc1	ZINC000103115756	555288069	/nfs/dbraw/zinc/28/80/69/555288069.db2.gz	WMLUCSKHHSELLS-IRXDYDNUSA-N	-1	1	548.470	3.134	50	0		KGAAMM
COc1cc2ccnc(Cc3cc(OC)c(OC)cc3[N-]S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n(C)c4=O)c2cc1OC	ZINC000103563243	555450123	/nfs/dbraw/zinc/45/01/23/555450123.db2.gz	LFTBCCULAIBAGC-UHFFFAOYSA-N	-1	1	606.657	3.211	50	0		KGAAMM
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	ZINC000103593124	555452727	/nfs/dbraw/zinc/45/27/27/555452727.db2.gz	UQNMAKXLHPFZFP-VMOHIOPYSA-N	-1	1	559.438	3.284	50	0		KGAAMM
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	ZINC000103593127	555452737	/nfs/dbraw/zinc/45/27/37/555452737.db2.gz	UQNMAKXLHPFZFP-IYMWYRQMSA-N	-1	1	559.438	3.284	50	0		KGAAMM
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN21	ZINC000103679988	555462289	/nfs/dbraw/zinc/46/22/89/555462289.db2.gz	ZOEQKGZZYIVJKO-PZTYDPALSA-N	-1	1	552.587	3.380	50	0		KGAAMM
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2	ZINC000105484523	571405124	/nfs/dbraw/zinc/40/51/24/571405124.db2.gz	HOJJNIGKJGIKPS-GLCHGYBISA-N	-1	1	538.626	3.287	50	0		KGAAMM
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2	ZINC000105484528	571405074	/nfs/dbraw/zinc/40/50/74/571405074.db2.gz	HOJJNIGKJGIKPS-AEBPFMNOSA-N	-1	1	538.626	3.287	50	0		KGAAMM
COC(=O)c1cc([C@@]([O-])(C(=O)OC)C(F)(F)F)c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)s1	ZINC000105606060	571407825	/nfs/dbraw/zinc/40/78/25/571407825.db2.gz	VDTOCKWNBAHEGH-VVRHWYBXSA-N	-1	1	534.578	3.487	50	0		KGAAMM
COC(=O)c1cc([C@]([O-])(C(=O)OC)C(F)(F)F)c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)s1	ZINC000105606065	571407774	/nfs/dbraw/zinc/40/77/74/571407774.db2.gz	VDTOCKWNBAHEGH-HAVVNOLSSA-N	-1	1	534.578	3.487	50	0		KGAAMM
O=C(c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCC2(CC1)OCCO2	ZINC000150447250	571501325	/nfs/dbraw/zinc/50/13/25/571501325.db2.gz	ZYIWIDVNVNOTCA-VWNXMTODSA-N	-1	1	648.738	3.023	50	0		KGAAMM
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000150509096	571519556	/nfs/dbraw/zinc/51/95/56/571519556.db2.gz	JAFQTIZJLWTTGH-SFHVURJKSA-N	-1	1	652.545	3.455	50	0		KGAAMM
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000150509099	571519643	/nfs/dbraw/zinc/51/96/43/571519643.db2.gz	JAFQTIZJLWTTGH-GOSISDBHSA-N	-1	1	652.545	3.455	50	0		KGAAMM
O=C([O-])CC[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000217533341	1059579560	/nfs/dbraw/zinc/57/95/60/1059579560.db2.gz	HKAUWMMVQGDEAJ-NHNGLUSSSA-N	-1	1	527.552	3.206	50	0		KGAAMM
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CC(=O)[O-])N[C@@]32c3ccccc3N(Cc3ccccc3Cl)C2=O)cc1	ZINC000217546476	1059579602	/nfs/dbraw/zinc/57/96/02/1059579602.db2.gz	UWGGBQRXBXVNRS-PXMCIRSJSA-N	-1	1	545.979	3.343	50	0		KGAAMM
CSc1nc(N)c(C(c2ccc(OCc3ccccc3)cc2)c2c(N)nc(SC)[nH]c2=O)c(=O)[n-]1	ZINC000221273908	571604187	/nfs/dbraw/zinc/60/41/87/571604187.db2.gz	NJINGYOIRGXZES-UHFFFAOYSA-N	-1	1	508.629	3.221	50	0		KGAAMM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)cc1OC	ZINC000229965211	572174696	/nfs/dbraw/zinc/17/46/96/572174696.db2.gz	OZPJELXQAXGZCQ-DHIFEGFHSA-N	-1	1	540.620	3.467	50	0		KGAAMM
Cc1ccc(CN2C(=O)[N-]C(=O)[C@@]3(Cc4c(=O)n5cccc(C)c5nc4N4CCc5ccccc5[C@H]43)C2=O)cc1	ZINC000229980987	572176740	/nfs/dbraw/zinc/17/67/40/572176740.db2.gz	GKWJKKLIZKYWNT-DLLPINGYSA-N	-1	1	533.588	3.441	50	0		KGAAMM
Cc1ccc(CN2C(=O)[N-]C(=O)[C@]3(Cc4c(=O)n5cccc(C)c5nc4N4CCc5ccccc5[C@H]43)C2=O)cc1	ZINC000229980994	572176580	/nfs/dbraw/zinc/17/65/80/572176580.db2.gz	GKWJKKLIZKYWNT-QXNWPYRLSA-N	-1	1	533.588	3.441	50	0		KGAAMM
Cc1ccc(CN2C(=O)[N-]C(=O)[C@@]3(Cc4c(=O)n5ccccc5nc4N4CCc5ccccc5[C@H]43)C2=O)cc1	ZINC000230020883	572179152	/nfs/dbraw/zinc/17/91/52/572179152.db2.gz	KYTREBDKEQELLN-NGQVCNFZSA-N	-1	1	519.561	3.132	50	0		KGAAMM
Cc1ccc(CN2C(=O)[N-]C(=O)[C@]3(Cc4c(=O)n5ccccc5nc4N4CCc5ccccc5[C@H]43)C2=O)cc1	ZINC000230020885	572179143	/nfs/dbraw/zinc/17/91/43/572179143.db2.gz	KYTREBDKEQELLN-QABMSTFYSA-N	-1	1	519.561	3.132	50	0		KGAAMM
C[C@H](C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1[O-])N1C(=O)[C@@H]2CCCC[C@H]2C1=O	ZINC000245237547	572210989	/nfs/dbraw/zinc/21/09/89/572210989.db2.gz	MTVRNILPOZADTJ-FSPWUOQZSA-N	-1	1	505.980	3.349	50	0		KGAAMM
O=C([O-])CC[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000247372531	572242176	/nfs/dbraw/zinc/24/21/76/572242176.db2.gz	HKAUWMMVQGDEAJ-QXQHHZKDSA-N	-1	1	527.552	3.206	50	0		KGAAMM
O=C([O-])CC[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	ZINC000247372539	572242190	/nfs/dbraw/zinc/24/21/90/572242190.db2.gz	HKAUWMMVQGDEAJ-UGMGLIFWSA-N	-1	1	527.552	3.206	50	0		KGAAMM
COc1ccc(N2C(=O)[C@@H]3[C@H](CC(=O)[O-])N[C@]4(c5ccccc5N(Cc5ccccc5Cl)C4=O)[C@H]3C2=O)cc1	ZINC000248148619	572255658	/nfs/dbraw/zinc/25/56/58/572255658.db2.gz	UWGGBQRXBXVNRS-FZYNUTEISA-N	-1	1	545.979	3.343	50	0		KGAAMM
COc1ccc(N2C(=O)[C@@H]3[C@H](CC(=O)[O-])N[C@@]4(c5ccccc5N(Cc5ccccc5Cl)C4=O)[C@H]3C2=O)cc1	ZINC000248148623	572255668	/nfs/dbraw/zinc/25/56/68/572255668.db2.gz	UWGGBQRXBXVNRS-LGZHOBANSA-N	-1	1	545.979	3.343	50	0		KGAAMM
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN21	ZINC000248266597	572257618	/nfs/dbraw/zinc/25/76/18/572257618.db2.gz	ZOEQKGZZYIVJKO-PDTFHCFTSA-N	-1	1	552.587	3.380	50	0		KGAAMM
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@@H]2c3ccccc3C=NN12	ZINC000248266603	572257606	/nfs/dbraw/zinc/25/76/06/572257606.db2.gz	ZOEQKGZZYIVJKO-VIYORZMQSA-N	-1	1	552.587	3.380	50	0		KGAAMM
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@@H]2c3ccccc3C=NN12	ZINC000248266610	572257593	/nfs/dbraw/zinc/25/75/93/572257593.db2.gz	ZOEQKGZZYIVJKO-WJQRCLFPSA-N	-1	1	552.587	3.380	50	0		KGAAMM
CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000252669739	572275242	/nfs/dbraw/zinc/27/52/42/572275242.db2.gz	INXZEZMRPRMEJD-NRFANRHFSA-N	-1	1	529.412	3.275	50	0		KGAAMM
CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000252669740	572275233	/nfs/dbraw/zinc/27/52/33/572275233.db2.gz	INXZEZMRPRMEJD-OAQYLSRUSA-N	-1	1	529.412	3.275	50	0		KGAAMM
O=c1c(=Cc2cc(I)cc(I)c2[O-])sc2nc3ccccc3n12	ZINC000252669893	572275487	/nfs/dbraw/zinc/27/54/87/572275487.db2.gz	IYBZVNSCXKSZGG-UHFFFAOYSA-N	-1	1	546.127	3.372	50	0		KGAAMM
CC(=O)OC[C@@H]1O[C@H](Oc2cc(=O)c3c([O-])c(-c4ccc(Cl)cc4)coc-3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497411	572292119	/nfs/dbraw/zinc/29/21/19/572292119.db2.gz	RXIOQRJGJTYZPF-BTRWLOMLSA-N	-1	1	618.975	3.281	50	0		KGAAMM
CC(=O)OC[C@@H]1O[C@@H](Oc2cc(=O)c3c([O-])c(-c4ccc(Cl)cc4)coc-3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253497412	572292150	/nfs/dbraw/zinc/29/21/50/572292150.db2.gz	RXIOQRJGJTYZPF-FEBBAWHISA-N	-1	1	618.975	3.281	50	0		KGAAMM
O=C(NC[C@H]1CCCO1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000253530834	572298507	/nfs/dbraw/zinc/29/85/07/572298507.db2.gz	IOCZJQKKKXHATK-UNWVZKJWSA-N	-1	1	566.655	3.321	50	0		KGAAMM
O=C(NN=Cc1ccc(O)c(O)c1O)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000254745184	1060014537	/nfs/dbraw/zinc/01/45/37/1060014537.db2.gz	BBCMIOHWWNAWLJ-UHFFFAOYSA-N	-1	1	506.334	3.131	50	0		KGAAMM
Nc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000254757189	1060015057	/nfs/dbraw/zinc/01/50/57/1060015057.db2.gz	DGNZOLSSXQZRDY-UHFFFAOYSA-N	-1	1	539.792	3.325	50	0		KGAAMM
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@H]1OC(=O)CCC	ZINC000255986706	572304616	/nfs/dbraw/zinc/30/46/16/572304616.db2.gz	LYDAGTPXPZARPR-MLCGBBJPSA-N	-1	1	534.606	3.234	50	0		KGAAMM
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)CCC	ZINC000255986707	572304545	/nfs/dbraw/zinc/30/45/45/572304545.db2.gz	LYDAGTPXPZARPR-WIPUMUQNSA-N	-1	1	534.606	3.234	50	0		KGAAMM
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2ccc(OCC(N)=O)c(OC)c2)cc1OC	ZINC000263585922	572121141	/nfs/dbraw/zinc/12/11/41/572121141.db2.gz	NXMOPZANADEPBX-INIZCTEOSA-N	-1	1	547.516	3.497	50	0		KGAAMM
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2ccc(OCC(N)=O)c(OC)c2)cc1OC	ZINC000263585923	572121192	/nfs/dbraw/zinc/12/11/92/572121192.db2.gz	NXMOPZANADEPBX-MRXNPFEDSA-N	-1	1	547.516	3.497	50	0		KGAAMM
COc1ccc(NC(=O)C[C@@H](c2ccc(OC)c(OC)c2OC)c2c([O-])cc(C)oc2=O)cc1-c1nn[nH]n1	ZINC000888089471	1059127923	/nfs/dbraw/zinc/12/79/23/1059127923.db2.gz	FWIOJQAGWYFFFG-INIZCTEOSA-N	-1	1	537.529	3.029	50	0		KGAAMM
COc1ccc(NC(=O)C[C@H](c2ccc(OC)c(OC)c2OC)c2c([O-])cc(C)oc2=O)cc1-c1nn[nH]n1	ZINC000888089472	1059127828	/nfs/dbraw/zinc/12/78/28/1059127828.db2.gz	FWIOJQAGWYFFFG-MRXNPFEDSA-N	-1	1	537.529	3.029	50	0		KGAAMM
COc1ccc([C@H](CC(=O)Nc2ccc(CCc3nn[nH]n3)cc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC	ZINC000888090400	1059131783	/nfs/dbraw/zinc/13/17/83/1059131783.db2.gz	WSVHGOYQNXDYMT-IBGZPJMESA-N	-1	1	535.557	3.139	50	0		KGAAMM
COc1ccc([C@@H](CC(=O)Nc2ccc(CCc3nn[nH]n3)cc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC	ZINC000888090401	1059131710	/nfs/dbraw/zinc/13/17/10/1059131710.db2.gz	WSVHGOYQNXDYMT-LJQANCHMSA-N	-1	1	535.557	3.139	50	0		KGAAMM
COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3ncccc3[O-])C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2	ZINC000952857000	1059589415	/nfs/dbraw/zinc/58/94/15/1059589415.db2.gz	VFBYQXLCCAIELZ-CUBQBAPOSA-N	-1	1	586.645	3.051	50	0		KGAAMM
CCc1cc(CN2CCC3(Cc4cccc(c4)Oc4ccc(cc4)C[C@@H](C(=O)[O-])NC(=O)CCNC3=O)CC2)on1	ZINC000952857443	1059591616	/nfs/dbraw/zinc/59/16/16/1059591616.db2.gz	HQMLNMRTPOJROH-MHZLTWQESA-N	-1	1	560.651	3.486	50	0		KGAAMM
COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3ccccc3C(=O)[O-])C[C@@H]1OCc1cccc(c1)O2	ZINC000952857839	1059593992	/nfs/dbraw/zinc/59/39/92/1059593992.db2.gz	QJIQZIUWXDSQQX-KYJUHHDHSA-N	-1	1	618.687	3.405	50	0		KGAAMM
CCc1nccc(CN2CCC3(Cc4cccc(c4)Oc4ccc(cc4)C[C@@H](C(=O)[O-])NC(=O)CCNC3=O)CC2)n1	ZINC000952858577	1059594368	/nfs/dbraw/zinc/59/43/68/1059594368.db2.gz	DPLQBXWDSXNHFJ-MHZLTWQESA-N	-1	1	571.678	3.288	50	0		KGAAMM
CN1CC(=O)N[C@H]2CN(C(=O)c3cnc(C4CC4)[n-]c3=O)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O	ZINC000952861797	1059597733	/nfs/dbraw/zinc/59/77/33/1059597733.db2.gz	BLJDKMOSVPINHH-RRPNLBNLSA-N	-1	1	585.661	3.173	50	0		KGAAMM
Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cnc(C4CC4)[n-]c3=O)C[C@@H]1NC(=O)CN(C)C2=O	ZINC000952862008	1059598966	/nfs/dbraw/zinc/59/89/66/1059598966.db2.gz	KFERVKWCSADXAJ-LOSJGSFVSA-N	-1	1	571.634	3.162	50	0		KGAAMM
COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3ccc(C(=O)[O-])cc3)C[C@@H]1OCc1cccc(c1)O2	ZINC000952863160	1059610101	/nfs/dbraw/zinc/61/01/01/1059610101.db2.gz	GEHYWPOCOSVFAP-KYJUHHDHSA-N	-1	1	618.687	3.405	50	0		KGAAMM
COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3ccc([O-])cn3)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2	ZINC000952863453	1059613289	/nfs/dbraw/zinc/61/32/89/1059613289.db2.gz	PCDGSCFIYYMVQA-WNJJXGMVSA-N	-1	1	586.645	3.051	50	0		KGAAMM
O=C(c1ncccc1[O-])N1CC[C@@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13	ZINC000952864007	1059622804	/nfs/dbraw/zinc/62/28/04/1059622804.db2.gz	KFXGNEPXYHNDST-WNJJXGMVSA-N	-1	1	522.565	3.233	50	0		KGAAMM
O=C(Cc1ccc([O-])c(Cl)c1)N1CCC2(Cc3cn(nn3)CCCOc3ccc(cc3)CCNC2=O)CC1	ZINC000952865235	1059634831	/nfs/dbraw/zinc/63/48/31/1059634831.db2.gz	OBSMCJBJCNFZIB-UHFFFAOYSA-N	-1	1	538.048	3.173	50	0		KGAAMM
CCN1CC(=O)N[C@H]2CN(C(=O)c3cnc(C4CC4)[n-]c3=O)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O	ZINC000952865550	1059638765	/nfs/dbraw/zinc/63/87/65/1059638765.db2.gz	QXRNOYJYBUZQJD-SVBPBHIXSA-N	-1	1	585.661	3.173	50	0		KGAAMM
Cc1cc(CN2CCC3(Cc4cccc(c4)Oc4ccc(cc4)C[C@@H](C(=O)[O-])NC(=O)CCNC3=O)CC2)on1	ZINC000952869192	1059617282	/nfs/dbraw/zinc/61/72/82/1059617282.db2.gz	YIVQWGMVRDWITO-SANMLTNESA-N	-1	1	546.624	3.232	50	0		KGAAMM
COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3cccc(C(=O)[O-])c3)C[C@@H]1OCc1cccc(c1)O2	ZINC000952869628	1059617536	/nfs/dbraw/zinc/61/75/36/1059617536.db2.gz	KQGKGXXNTFHYNX-KYJUHHDHSA-N	-1	1	618.687	3.405	50	0		KGAAMM