smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2c(ccc(=O)n2C)c1)C(=O)N[O-])C(C)(C)C	ZINC000003821615	561683343	/nfs/dbraw/zinc/68/33/43/561683343.db2.gz	JTCBZWXCQOLSNN-BVYCBKJFSA-N	-1	3	502.612	1.868	1	30		KDEFHM
C=CCNC(=O)[C@@H]1CSCc2c([O-])cc(OC)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1	ZINC000003919596	561685587	/nfs/dbraw/zinc/68/55/87/561685587.db2.gz	XAFJQSHHQRNHLG-HOTGVXAUSA-N	-1	3	523.608	1.793	1	30		KDEFHM
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](C1CC1)N([O-])C=O)C(=O)Nc1nccs1	ZINC000003923981	561686319	/nfs/dbraw/zinc/68/63/19/561686319.db2.gz	HZRAYMWLJLWNAA-QYZOEREBSA-N	-1	3	552.658	1.655	1	30		KDEFHM
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)N[O-])NC(=O)[C@H]2CCCN2C1=O	ZINC000003924226	561686300	/nfs/dbraw/zinc/68/63/00/561686300.db2.gz	NXTMDUWTQZXRRK-GXCCDKSUSA-N	-1	3	573.691	1.199	1	30		KDEFHM
CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N4CC4)[C@H](OS(C)(=O)=O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003938759	561688921	/nfs/dbraw/zinc/68/89/21/561688921.db2.gz	VMDWTZZCNDEKIO-CBNJBKGYSA-N	-1	3	601.630	1.361	1	30	investigational	KDEFHM
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H](N4CC4)[C@H](OS(C)(=O)=O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003938759	561688919	/nfs/dbraw/zinc/68/89/19/561688919.db2.gz	VMDWTZZCNDEKIO-CBNJBKGYSA-N	-1	3	601.630	1.361	1	30	investigational	KDEFHM
O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCNS(=O)(=O)N1CCOCC1)N[O-]	ZINC000003943836	561689656	/nfs/dbraw/zinc/68/96/56/561689656.db2.gz	RMDYHDHTWWNFHG-NOZRDPDXSA-N	-1	3	630.208	1.912	1	30		KDEFHM
Cc1ccc(CCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCNS(=O)(=O)N2CCOCC2)cc1	ZINC000003943838	561689676	/nfs/dbraw/zinc/68/96/76/561689676.db2.gz	CWNLQOSKBPEJOV-FTJBHMTQSA-N	-1	3	609.790	1.567	1	30		KDEFHM
COC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)O[C@]1(Oc2c(cc4cc(C)oc(=O)c4c2O)C[C@H]1O)[C@@H]3O	ZINC000005432439	561695879	/nfs/dbraw/zinc/69/58/79/561695879.db2.gz	NWVQGFXTZWXNGL-XEVNHFDOSA-N	-1	3	510.407	1.246	1	30		KDEFHM
COC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)O[C@]1(Oc2c(cc4cc(C)oc(=O)c4c2O)C[C@@H]1O)[C@@H]3O	ZINC000005432443	561695890	/nfs/dbraw/zinc/69/58/90/561695890.db2.gz	NWVQGFXTZWXNGL-GVMCGNLMSA-N	-1	3	510.407	1.246	1	30		KDEFHM
CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)Nc1nccs1)N([O-])C=O	ZINC000013470358	561713784	/nfs/dbraw/zinc/71/37/84/561713784.db2.gz	YKVNFNGMIAJYOQ-PMPSAXMXSA-N	-1	3	514.609	1.121	1	30		KDEFHM
CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CCNC(N)=N[N+](=O)[O-])N([O-])C=O	ZINC000013470360	561713781	/nfs/dbraw/zinc/71/37/81/561713781.db2.gz	FAEZTVRCESNVJN-NCOADZHNSA-N	-1	3	528.636	1.367	1	30		KDEFHM
COC(=O)CC[C@H](C(=O)N[O-])N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O	ZINC000013518169	561716942	/nfs/dbraw/zinc/71/69/42/561716942.db2.gz	YGLAUESDHXXPSW-HXUWFJFHSA-N	-1	3	523.564	1.526	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCC2CC2)C(=O)N[O-])cc1	ZINC000013535590	561717924	/nfs/dbraw/zinc/71/79/24/561717924.db2.gz	PSOJEYZOUPLMKL-HXUWFJFHSA-N	-1	3	519.576	1.795	1	30		KDEFHM
CC(C)C[C@H](CC(=O)N[O-])C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1	ZINC000013776869	561728656	/nfs/dbraw/zinc/72/86/56/561728656.db2.gz	ZRSUANFPMBWMDZ-YKSBVNFPSA-N	-1	3	515.655	1.934	1	30		KDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(S(C)(=O)=O)cc1)C(=O)N[O-])C(C)(C)C	ZINC000013802334	561730776	/nfs/dbraw/zinc/73/07/76/561730776.db2.gz	KIUSNICXVJKQPC-FGTMMUONSA-N	-1	3	501.671	1.995	1	30		KDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H]([N-]S(=O)(=O)c1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C	ZINC000013802350	561730838	/nfs/dbraw/zinc/73/08/38/561730838.db2.gz	SEMMQAJGPSCCIH-XOKHGSTOSA-N	-1	3	523.027	1.571	1	30		KDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[O-])C(C)(C)C	ZINC000013802359	561730760	/nfs/dbraw/zinc/73/07/60/561730760.db2.gz	OMIBTIQYUVOLKA-QHAWAJNXSA-N	-1	3	520.652	1.931	1	30		KDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N[O-])C(C)(C)C	ZINC000013802360	561730821	/nfs/dbraw/zinc/73/08/21/561730821.db2.gz	AFDRRXUDFSXQFE-HLAWJBBLSA-N	-1	3	520.652	1.931	1	30		KDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cccnc21)C(=O)N[O-])C(C)(C)C	ZINC000013802362	561730756	/nfs/dbraw/zinc/73/07/56/561730756.db2.gz	MDENDLKFAFTBOF-LSTHTHJFSA-N	-1	3	521.640	1.326	1	30		KDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cnccc21)C(=O)N[O-])C(C)(C)C	ZINC000013802364	561730764	/nfs/dbraw/zinc/73/07/64/561730764.db2.gz	DNFCKYUQJJTPGW-YZGWKJHDSA-N	-1	3	521.640	1.326	1	30		KDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncccc2c1)C(=O)N[O-])C(C)(C)C	ZINC000013802367	561730780	/nfs/dbraw/zinc/73/07/80/561730780.db2.gz	JIZLXLHASQJXJD-YZGWKJHDSA-N	-1	3	521.640	1.326	1	30		KDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cc2ccccc2n(C)c1=O)C(=O)N[O-])C(C)(C)C	ZINC000013802395	561730773	/nfs/dbraw/zinc/73/07/73/561730773.db2.gz	NLDPPTDLJLPBHD-HLAWJBBLSA-N	-1	3	502.612	1.868	1	30		KDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2nc(C)[nH]c(=O)c2c1)C(=O)N[O-])C(C)(C)C	ZINC000013802400	561730834	/nfs/dbraw/zinc/73/08/34/561730834.db2.gz	HVHNWBGVXFRQSU-YZGWKJHDSA-N	-1	3	503.600	1.561	1	30		KDEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)onc3-c3ccccc3)C[C@@H]2C(=O)N[O-])cc1	ZINC000013804663	561731192	/nfs/dbraw/zinc/73/11/92/561731192.db2.gz	WQCOVODIHQDZNG-LJQANCHMSA-N	-1	3	500.533	1.679	1	30		KDEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)onc3-c3ccccc3)C[C@H]2C(=O)N[O-])cc1	ZINC000013804666	561731186	/nfs/dbraw/zinc/73/11/86/561731186.db2.gz	WQCOVODIHQDZNG-IBGZPJMESA-N	-1	3	500.533	1.679	1	30		KDEFHM
COCC(=O)N1C[C@@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)Cc2ccccc21	ZINC000013818608	561732350	/nfs/dbraw/zinc/73/23/50/561732350.db2.gz	UGMUJIKGJCCUOY-QFIPXVFZSA-N	-1	3	512.544	1.932	1	30		KDEFHM
COCC(=O)N1C[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)Cc2ccccc21	ZINC000013818610	561732358	/nfs/dbraw/zinc/73/23/58/561732358.db2.gz	UGMUJIKGJCCUOY-JOCHJYFZSA-N	-1	3	512.544	1.932	1	30		KDEFHM
CN1CCN(C(=O)CCCC2=C(CCCC(=O)N3CCN(C)CC3)C(=O)c3c([O-])cccc3C2=O)CC1	ZINC000013861892	561734760	/nfs/dbraw/zinc/73/47/60/561734760.db2.gz	RLKFKUXKYAFMGB-UHFFFAOYSA-N	-1	3	510.635	1.956	1	30		KDEFHM
CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2ccccc2)CCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000013863582	561735139	/nfs/dbraw/zinc/73/51/39/561735139.db2.gz	HLOJKFSLAAGGSY-HBMCJLEFSA-N	-1	3	510.657	1.656	1	30		KDEFHM
COC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)O[C@]1(Oc2c(cc4cc(C)oc(=O)c4c2O)C[C@@H]1O)[C@H]3O	ZINC000014851570	561739901	/nfs/dbraw/zinc/73/99/01/561739901.db2.gz	NWVQGFXTZWXNGL-CNYPQHIFSA-N	-1	3	510.407	1.246	1	30		KDEFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NCC#N)[C@@H](O)[C@@H](C)O1	ZINC000026173270	561770387	/nfs/dbraw/zinc/77/03/87/561770387.db2.gz	HXMPULXHXQNBFA-NIODZPTBSA-N	-1	3	566.563	1.183	1	30		KDEFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NCC#N)[C@@H](O)[C@@H](C)O1	ZINC000026173270	561770386	/nfs/dbraw/zinc/77/03/86/561770386.db2.gz	HXMPULXHXQNBFA-NIODZPTBSA-N	-1	3	566.563	1.183	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)c2cnoc2C)C(=O)N[O-])cc1	ZINC000026179290	561771293	/nfs/dbraw/zinc/77/12/93/561771293.db2.gz	ICDUIDUYVDINDU-LJQANCHMSA-N	-1	3	532.531	1.215	1	30		KDEFHM
CCCNC(=O)NCCC[C@H](C(=O)N[O-])N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1	ZINC000026183258	561772189	/nfs/dbraw/zinc/77/21/89/561772189.db2.gz	PXIFSXBVBSUUDD-HXUWFJFHSA-N	-1	3	536.607	1.978	1	30		KDEFHM
COC(=O)c1ccc(C(=O)NC[C@H](C(=O)N[O-])N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)cc1	ZINC000026185964	561772605	/nfs/dbraw/zinc/77/26/05/561772605.db2.gz	ZETAZOVACDTDQK-JOCHJYFZSA-N	-1	3	585.591	1.705	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)c2ccccc2)C(=O)N[O-])cc1	ZINC000026186614	561772713	/nfs/dbraw/zinc/77/27/13/561772713.db2.gz	RYQBGHHYVCLUFH-OAQYLSRUSA-N	-1	3	527.555	1.919	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)c2cnoc2C)C(=O)N[O-])cc1	ZINC000026187892	561772984	/nfs/dbraw/zinc/77/29/84/561772984.db2.gz	ZHFCCFUKPYHNAQ-HXUWFJFHSA-N	-1	3	546.558	1.605	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C(=O)N[O-])cc1	ZINC000026189146	561773174	/nfs/dbraw/zinc/77/31/74/561773174.db2.gz	QBLWHVMKEVMUMG-JOCHJYFZSA-N	-1	3	622.634	1.517	1	30		KDEFHM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4nc(-c5cccs5)[n-]c4c3)CS[C@H]12)c1csc(N)n1	ZINC000026257874	561775129	/nfs/dbraw/zinc/77/51/29/561775129.db2.gz	YDNJCMUVXNELPV-JXTASXFMSA-O	-1	3	597.684	1.407	1	30		KDEFHM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4nc(-c5ccccc5)[n-]c4c3)CS[C@H]12)c1csc(N)n1	ZINC000026267195	561776517	/nfs/dbraw/zinc/77/65/17/561776517.db2.gz	HCJDDMYWDGWIPH-RGRZDWCSSA-O	-1	3	591.655	1.345	1	30		KDEFHM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4[n-]c(-c5ccccc5)nc4c3)CS[C@H]12)c1csc(N)n1	ZINC000026267195	561776514	/nfs/dbraw/zinc/77/65/14/561776514.db2.gz	HCJDDMYWDGWIPH-RGRZDWCSSA-O	-1	3	591.655	1.345	1	30		KDEFHM
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1	ZINC000026292250	561780751	/nfs/dbraw/zinc/78/07/51/561780751.db2.gz	YIEJUKBUYFONED-XXBNENTESA-N	-1	3	501.628	1.592	1	30		KDEFHM
Cc1ccc(CCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCNS(=O)(=O)N2CCOCC2)cc1	ZINC000026396928	561787338	/nfs/dbraw/zinc/78/73/38/561787338.db2.gz	LHIMKPOFOYDWFM-IZLXSDGUSA-N	-1	3	680.869	1.074	1	30		KDEFHM
O=C(CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)N[O-])NCCNS(=O)(=O)N1CCOCC1	ZINC000026398356	561787630	/nfs/dbraw/zinc/78/76/30/561787630.db2.gz	YALGTTXMUHXKRY-VPUSJEBWSA-N	-1	3	701.287	1.419	1	30		KDEFHM
COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(C)=O)CC2)C(=O)N[O-])c(C)c1C	ZINC000026404523	561789598	/nfs/dbraw/zinc/78/95/98/561789598.db2.gz	AIGCCIDMQBSCJA-HSZRJFAPSA-N	-1	3	618.709	1.885	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)c3ccco3)CC2)C(=O)N[O-])cc1	ZINC000026404828	561789843	/nfs/dbraw/zinc/78/98/43/561789843.db2.gz	JCDUXNIDZWSWFS-HSZRJFAPSA-N	-1	3	628.660	1.847	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCc2ccncc2)C(=O)N[O-])cc1	ZINC000026469668	561790267	/nfs/dbraw/zinc/79/02/67/561790267.db2.gz	LEXIDEJOWKKZSG-JOCHJYFZSA-N	-1	3	556.597	1.980	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCOCC2)C(=O)N[O-])cc1	ZINC000026469706	561790258	/nfs/dbraw/zinc/79/02/58/561790258.db2.gz	PNFVQIZXXNBVJY-HXUWFJFHSA-N	-1	3	535.575	1.128	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCc2cccnc2)C(=O)N[O-])cc1	ZINC000026471916	561790683	/nfs/dbraw/zinc/79/06/83/561790683.db2.gz	UCRXDYKRRNRKMP-JOCHJYFZSA-N	-1	3	556.597	1.980	1	30		KDEFHM
CCOC(=O)N1CCN(C(=O)CC[C@H](C(=O)N[O-])N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)CC1	ZINC000026473041	561790771	/nfs/dbraw/zinc/79/07/71/561790771.db2.gz	XHLWYEWXYHRDQW-JOCHJYFZSA-N	-1	3	606.654	1.570	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C)CC2)C(=O)N[O-])cc1	ZINC000026474082	561790838	/nfs/dbraw/zinc/79/08/38/561790838.db2.gz	XNECLXNMQVKQQJ-OAQYLSRUSA-N	-1	3	548.618	1.043	1	30		KDEFHM
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)N[O-])NC(=O)[C@H]2CCCN2C1=O	ZINC000026481700	561791884	/nfs/dbraw/zinc/79/18/84/561791884.db2.gz	NXTMDUWTQZXRRK-SIZHRBNOSA-N	-1	3	573.691	1.199	1	30		KDEFHM
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN([O-])C(C)=O)NC(=O)[C@H]2CCCCN2C1=O	ZINC000026483408	561792091	/nfs/dbraw/zinc/79/20/91/561792091.db2.gz	AWQWRNOUONAGSD-ZGUHPQOJSA-N	-1	3	601.745	1.931	1	30		KDEFHM
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCN([O-])C(C)=O)NC(=O)[C@@H]2CCCCN2C1=O	ZINC000026483515	561792166	/nfs/dbraw/zinc/79/21/66/561792166.db2.gz	VAPCKGJQNDLKMF-GGJIVPGBSA-N	-1	3	587.718	1.541	1	30		KDEFHM
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN([O-])C(C)=O)NC(=O)[C@@H]2CCCCN2C1=O	ZINC000026484060	561792134	/nfs/dbraw/zinc/79/21/34/561792134.db2.gz	AWQWRNOUONAGSD-QVXINJLESA-N	-1	3	601.745	1.931	1	30		KDEFHM
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCN([O-])C(C)=O)NC(=O)[C@H]2CCCCN2C1=O	ZINC000026487182	561792619	/nfs/dbraw/zinc/79/26/19/561792619.db2.gz	VAPCKGJQNDLKMF-XWUDYLRQSA-N	-1	3	587.718	1.541	1	30		KDEFHM
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCCC(=O)N[O-])NC(=O)[C@H]2CCCCN2C1=O	ZINC000026490563	561793262	/nfs/dbraw/zinc/79/32/62/561793262.db2.gz	IDNMSLGHIWCDPW-JNKSKZIFSA-N	-1	3	601.745	1.979	1	30		KDEFHM
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCCC(=O)N[O-])NC(=O)[C@@H]2CCCCN2C1=O	ZINC000026490855	561793268	/nfs/dbraw/zinc/79/32/68/561793268.db2.gz	IDNMSLGHIWCDPW-JFQDAJFZSA-N	-1	3	601.745	1.979	1	30		KDEFHM
CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCCNC(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N2)CC1	ZINC000026578217	561802938	/nfs/dbraw/zinc/80/29/38/561802938.db2.gz	WEXRWGKLIMBVDG-HBMCJLEFSA-N	-1	3	555.673	1.683	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2nc(CC(=O)N3CCOCC3)cs2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026578439	561803440	/nfs/dbraw/zinc/80/34/40/561803440.db2.gz	KQGGNGWTUPFEEI-HBMCJLEFSA-N	-1	3	610.734	1.442	1	30		KDEFHM
CNC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000026578615	561803506	/nfs/dbraw/zinc/80/35/06/561803506.db2.gz	SIONIAMBCVIBOB-GSPCLOLRSA-N	-1	3	548.681	1.716	1	30		KDEFHM
CNC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000026578752	561803839	/nfs/dbraw/zinc/80/38/39/561803839.db2.gz	FDSGQPBOQIRQNZ-AFXVXQJMSA-N	-1	3	642.795	1.871	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NC(C)(C)C)Cc2ccc(cc2)OCCC[C@@H]1C(=O)N[O-]	ZINC000026578868	561803786	/nfs/dbraw/zinc/80/37/86/561803786.db2.gz	QZJYYDGZPKMYER-HBMCJLEFSA-N	-1	3	504.628	1.701	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccccn2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026579243	561804302	/nfs/dbraw/zinc/80/43/02/561804302.db2.gz	FZTRNGNCGLUUAW-HBMCJLEFSA-N	-1	3	505.616	1.699	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026579318	561804484	/nfs/dbraw/zinc/80/44/84/561804484.db2.gz	PFHMEIAEFNAYHH-GVAUOCQISA-N	-1	3	602.733	1.410	1	30		KDEFHM
Cc1csc(NC(=O)CNC(=O)[C@@H]2CCCCN(C)C(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N2)n1	ZINC000026579509	561804832	/nfs/dbraw/zinc/80/48/32/561804832.db2.gz	YNBIMLIGLBRWOV-OTWHNJEPSA-N	-1	3	568.697	1.807	1	30		KDEFHM
CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000026579601	561804958	/nfs/dbraw/zinc/80/49/58/561804958.db2.gz	VOLFGEOAAPAUEP-ZGXWSNOMSA-N	-1	3	527.663	1.222	1	30		KDEFHM
COC(=O)c1csc(NC(=O)[C@@H]2CCCCNC(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N2)n1	ZINC000026580117	561805463	/nfs/dbraw/zinc/80/54/63/561805463.db2.gz	KMLCSDFVLZYRHL-XHSDSOJGSA-N	-1	3	541.627	1.827	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NC2CCC2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)N[O-]	ZINC000026580131	561805581	/nfs/dbraw/zinc/80/55/81/561805581.db2.gz	PSPAJXODHHKXFE-BDTNDASRSA-N	-1	3	502.612	1.455	1	30		KDEFHM
CNC(=O)[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1)C(C)C	ZINC000026636939	561805941	/nfs/dbraw/zinc/80/59/41/561805941.db2.gz	OXSZNRBMYYYAOO-LNRXMEIDSA-N	-1	3	504.628	1.557	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCCCC2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)N[O-]	ZINC000026638377	561806218	/nfs/dbraw/zinc/80/62/18/561806218.db2.gz	XWQWTRWMLUVGDR-ZRBLBEILSA-N	-1	3	516.639	1.799	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)N[O-]	ZINC000026638472	561806215	/nfs/dbraw/zinc/80/62/15/561806215.db2.gz	OEJIEULFWRTIIG-GVAUOCQISA-N	-1	3	574.700	1.677	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(F)(F)F)Cc2ccc(cc2)OCCC[C@@H]1C(=O)N[O-]	ZINC000026640083	561806474	/nfs/dbraw/zinc/80/64/74/561806474.db2.gz	FKXCWQZPUJRQQO-OTWHNJEPSA-N	-1	3	530.544	1.465	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026640794	561806616	/nfs/dbraw/zinc/80/66/16/561806616.db2.gz	DPCJFQJLMIPXPT-MFKCLSPESA-N	-1	3	532.638	1.720	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026640800	561806654	/nfs/dbraw/zinc/80/66/54/561806654.db2.gz	DPCJFQJLMIPXPT-BFRACDOUSA-N	-1	3	532.638	1.720	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCCC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026642140	561806803	/nfs/dbraw/zinc/80/68/03/561806803.db2.gz	RGHUNDCFCQQHBP-ZCNNSNEGSA-N	-1	3	525.647	1.026	1	30		KDEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc2ccccn2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026647604	561807817	/nfs/dbraw/zinc/80/78/17/561807817.db2.gz	HNLAFIYYYXHJFP-ZCNNSNEGSA-N	-1	3	548.641	1.438	1	30		KDEFHM
CNC(=O)[C@H](NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1)C(C)(C)C	ZINC000026650392	561808326	/nfs/dbraw/zinc/80/83/26/561808326.db2.gz	HEWJUGKVCVZERM-RDGPPVDQSA-N	-1	3	527.663	1.222	1	30		KDEFHM
CS(=O)(=O)[N-][C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1	ZINC000026675408	561813917	/nfs/dbraw/zinc/81/39/17/561813917.db2.gz	HNJQMIWFKOAVGS-UKILVPOCSA-N	-1	3	519.627	1.618	1	30		KDEFHM
O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)N[O-]	ZINC000026732974	581101930	/nfs/dbraw/zinc/10/19/30/581101930.db2.gz	FQWUNUXAOHTLLG-ASDGIDEWSA-N	-1	3	577.682	1.387	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)[C@@H](CCSCc2ccccc2)C(=O)N[O-])cc1	ZINC000026833023	561823459	/nfs/dbraw/zinc/82/34/59/561823459.db2.gz	AXBFSSCCVFPFFC-QFIPXVFZSA-N	-1	3	537.660	1.742	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)[C@H](CCSCc2ccccc2)C(=O)N[O-])cc1	ZINC000026833027	561823420	/nfs/dbraw/zinc/82/34/20/561823420.db2.gz	AXBFSSCCVFPFFC-JOCHJYFZSA-N	-1	3	537.660	1.742	1	30		KDEFHM
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OCC(=O)NCCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1C3	ZINC000026975088	561830828	/nfs/dbraw/zinc/83/08/28/561830828.db2.gz	OLSYLDLHGZSRAM-SAVFDOFZSA-N	-1	3	690.691	1.823	1	30		KDEFHM
CS(=O)(=O)c1ccccc1-c1ccc(C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N3CCOCC3)CCCCNC(=O)OCCC[C@@H]2C(=O)N[O-])cc1	ZINC000027073656	561833879	/nfs/dbraw/zinc/83/38/79/561833879.db2.gz	KNGLZBYFVBOFMQ-IARZGTGTSA-N	-1	3	715.826	1.188	1	30		KDEFHM
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSCCN1CCOCC1	ZINC000027082326	561835345	/nfs/dbraw/zinc/83/53/45/561835345.db2.gz	ZOWJNERWGXNKNK-YKSBVNFPSA-N	-1	3	547.722	1.935	1	30		KDEFHM
CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CCNC(N)=NS(C)(=O)=O)[C@H](CCC(F)(F)F)N([O-])C=O	ZINC000027420801	561857667	/nfs/dbraw/zinc/85/76/67/561857667.db2.gz	KIKBZIXCMWKZEI-NCOADZHNSA-N	-1	3	615.701	1.678	1	30		KDEFHM
CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)Nc1nccs1)N([O-])C=O	ZINC000027421335	561857835	/nfs/dbraw/zinc/85/78/35/561857835.db2.gz	JEFVBTZAXMPPTH-SQNIBIBYSA-N	-1	3	568.682	1.688	1	30		KDEFHM
CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CCNC(N)=NS(C)(=O)=O)N([O-])C=O	ZINC000027424926	561858263	/nfs/dbraw/zinc/85/82/63/561858263.db2.gz	FUDBZSGMQCENEH-BDXSIMOUSA-N	-1	3	561.731	1.135	1	30		KDEFHM
CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N([O-])C=O	ZINC000027426719	561858529	/nfs/dbraw/zinc/85/85/29/561858529.db2.gz	JERYKMOBMXUTFQ-AABGKKOBSA-N	-1	3	610.763	1.713	1	30		KDEFHM
CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCNC(N)=NS(C)(=O)=O)C(=O)Nc1nccs1)N([O-])C=O	ZINC000027426970	561858548	/nfs/dbraw/zinc/85/85/48/561858548.db2.gz	ZAUSLRXPYLUTHB-KJFGXLEFSA-N	-1	3	601.796	1.915	1	30		KDEFHM
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)Nc1nccs1)[C@H](Cc1ccccc1)N([O-])C=O	ZINC000027427017	561858686	/nfs/dbraw/zinc/85/86/86/561858686.db2.gz	HDTMIVHMPQVMJD-AABGKKOBSA-N	-1	3	562.653	1.564	1	30		KDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)N[O-])N(C)S(=O)(=O)c1cccc2cccnc21)C(C)(C)C	ZINC000027548899	561867491	/nfs/dbraw/zinc/86/74/91/561867491.db2.gz	SCRXVDGCFAHYTL-JRGCBEDISA-N	-1	3	535.667	1.669	1	30		KDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N[O-])C(C)(C)C	ZINC000027550633	561867897	/nfs/dbraw/zinc/86/78/97/561867897.db2.gz	UIJLTUOXWZPTFC-IXDOHACOSA-N	-1	3	549.488	1.541	1	30		KDEFHM
CCCN(C(=O)[C@@H](O)CCc1ccccc1)[C@H]1C[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(OC)cc2)C1	ZINC000027554086	561868940	/nfs/dbraw/zinc/86/89/40/561868940.db2.gz	PTGMPWHDIULCAR-PMOQBDJRSA-N	-1	3	519.620	1.565	1	30		KDEFHM
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)N[O-])NC(=O)[C@H]2CCCCN2C1=O	ZINC000027559289	561870197	/nfs/dbraw/zinc/87/01/97/561870197.db2.gz	HVAMCPMMTPHGBZ-VRFIERSRSA-N	-1	3	626.755	1.593	1	30		KDEFHM
CN1CCN(CCCNC(=O)CCC2=C(CCC(=O)NCCCN3CCN(C)CC3)C(=O)c3c([O-])cccc3C2=O)CC1	ZINC000027637783	561874881	/nfs/dbraw/zinc/87/48/81/561874881.db2.gz	MTXSGFZTKANPBL-UHFFFAOYSA-N	-1	3	596.773	1.136	1	30		KDEFHM
COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](N)Cc4ccccc4)ccc3C[C@@H]2C(=O)N[O-])cc1	ZINC000027870162	561888232	/nfs/dbraw/zinc/88/82/32/561888232.db2.gz	OQJDDSFZLIHVBH-DNQXCXABSA-N	-1	3	524.599	1.825	1	30		KDEFHM
CNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)N[O-]	ZINC000027894513	561890184	/nfs/dbraw/zinc/89/01/84/561890184.db2.gz	SJPBXYWXFIQQJH-XHNVNVPESA-N	-1	3	508.616	1.418	1	30		KDEFHM
CN(C)C(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)N[O-]	ZINC000028018540	561897962	/nfs/dbraw/zinc/89/79/62/561897962.db2.gz	ODZPYMWQRDBEPD-LOSJGSFVSA-N	-1	3	532.597	1.614	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3)C[C@@H]2C(=O)N[O-])cc1	ZINC000028340813	561914019	/nfs/dbraw/zinc/91/40/19/561914019.db2.gz	YNTZVOSILJPSFZ-OAQYLSRUSA-N	-1	3	507.590	1.048	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCOCC4)ccc3N(C(C)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028372248	561918504	/nfs/dbraw/zinc/91/85/04/561918504.db2.gz	FKTVHOWSOLKJIV-RUZDIDTESA-N	-1	3	542.614	1.357	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCOCC4)ccc3N(C(C)=O)C[C@H]2C(=O)N[O-])cc1	ZINC000028372254	561918500	/nfs/dbraw/zinc/91/85/00/561918500.db2.gz	FKTVHOWSOLKJIV-VWLOTQADSA-N	-1	3	542.614	1.357	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cnccn3)C[C@@H]2C(=O)N[O-])cc1	ZINC000028376406	561919231	/nfs/dbraw/zinc/91/92/31/561919231.db2.gz	KUDDIXBNWHQPDJ-HSZRJFAPSA-N	-1	3	521.555	1.604	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cnccn3)C[C@H]2C(=O)N[O-])cc1	ZINC000028376414	561919243	/nfs/dbraw/zinc/91/92/43/561919243.db2.gz	KUDDIXBNWHQPDJ-QHCPKHFHSA-N	-1	3	521.555	1.604	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCN(C)CC4)ccc3N(C(C)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028377175	561919468	/nfs/dbraw/zinc/91/94/68/561919468.db2.gz	BWBHMVGDPUEYMT-AREMUKBSSA-N	-1	3	555.657	1.272	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCN(C)CC4)ccc3N(C(C)=O)C[C@H]2C(=O)N[O-])cc1	ZINC000028377186	561919459	/nfs/dbraw/zinc/91/94/59/561919459.db2.gz	BWBHMVGDPUEYMT-SANMLTNESA-N	-1	3	555.657	1.272	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N(C)C)ccc3N(C(C)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028382002	561920287	/nfs/dbraw/zinc/92/02/87/561920287.db2.gz	BNLNSLPPTDOCGX-HSZRJFAPSA-N	-1	3	500.577	1.586	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N(C)C)ccc3N(C(C)=O)C[C@H]2C(=O)N[O-])cc1	ZINC000028382008	561920258	/nfs/dbraw/zinc/92/02/58/561920258.db2.gz	BNLNSLPPTDOCGX-QHCPKHFHSA-N	-1	3	500.577	1.586	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CNC(C)=O)cc3N(C(C)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028382174	561920402	/nfs/dbraw/zinc/92/04/02/561920402.db2.gz	YXMRNZNQTDDTSA-XMMPIXPASA-N	-1	3	528.587	1.156	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CNC(C)=O)cc3N(C(C)=O)C[C@H]2C(=O)N[O-])cc1	ZINC000028382178	561920373	/nfs/dbraw/zinc/92/03/73/561920373.db2.gz	YXMRNZNQTDDTSA-DEOSSOPVSA-N	-1	3	528.587	1.156	1	30		KDEFHM
CN1CCN(CCNC(=S)Nc2ccc(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)cc2)CC1	ZINC000028523623	561930246	/nfs/dbraw/zinc/93/02/46/561930246.db2.gz	YEBUIVWYFDFDGC-UHFFFAOYSA-N	-1	3	512.683	1.080	1	30		KDEFHM
C=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@@H]2Cc3c(C)c([O-])cc(O)c3C(=O)O2)O1	ZINC000028652848	561946112	/nfs/dbraw/zinc/94/61/12/561946112.db2.gz	BNNIEBYABSNREN-QIQMCUFHSA-N	-1	3	609.713	1.850	1	30		KDEFHM
C=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@@H]2Cc3c(C)c([O-])cc(O)c3C(=O)O2)O1	ZINC000028652852	561946104	/nfs/dbraw/zinc/94/61/04/561946104.db2.gz	BNNIEBYABSNREN-YGOCFDINSA-N	-1	3	609.713	1.850	1	30		KDEFHM
CS(=O)(=O)N1CCC([C@H](C(=O)N[O-])[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1	ZINC000028755399	561955476	/nfs/dbraw/zinc/95/54/76/561955476.db2.gz	AXGJYAJONXQKHJ-LWSSLDFYSA-N	-1	3	531.631	1.119	1	30		KDEFHM
CNC(=O)[C@@H]1CCCCN(S(=O)(=O)C(F)(F)F)CCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000028755896	561955854	/nfs/dbraw/zinc/95/58/54/561955854.db2.gz	WBONEAZKRBRCNC-ZNMIVQPWSA-N	-1	3	502.556	1.117	1	30		KDEFHM
CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2ccc(N)cc2)CCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000028756016	561955899	/nfs/dbraw/zinc/95/58/99/561955899.db2.gz	OQHRPJHBPQDYML-HBMCJLEFSA-N	-1	3	525.672	1.238	1	30		KDEFHM
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1cccc(O)c1)[C@@H](C(=O)N[O-])C1CN(C(=O)C(F)(F)F)C1	ZINC000028757118	561956661	/nfs/dbraw/zinc/95/66/61/561956661.db2.gz	DTDSTJLDFHAYIW-CGXNFDGLSA-N	-1	3	521.492	1.468	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)Cc3ccncc3)CC2)cc1	ZINC000028816865	561964373	/nfs/dbraw/zinc/96/43/73/561964373.db2.gz	LYGIRBLDUCXHDY-UHFFFAOYSA-N	-1	3	521.617	1.375	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)C(CC)CC)CC2)cc1	ZINC000028816867	561964350	/nfs/dbraw/zinc/96/43/50/561964350.db2.gz	RCCBHNFHHCGOQM-UHFFFAOYSA-N	-1	3	500.639	1.968	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1	ZINC000028816892	561964343	/nfs/dbraw/zinc/96/43/43/561964343.db2.gz	BIGQJQKSDHOEOM-UHFFFAOYSA-N	-1	3	525.605	1.444	1	30	in-vitro	KDEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1	ZINC000028816894	561964390	/nfs/dbraw/zinc/96/43/90/561964390.db2.gz	UHWQCCAGEXNQTH-UHFFFAOYSA-N	-1	3	538.648	1.189	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)c3nc(C)sc3C)CC2)cc1	ZINC000028816902	561964502	/nfs/dbraw/zinc/96/45/02/561964502.db2.gz	LNLWALQGRPVSTA-UHFFFAOYSA-N	-1	3	541.673	1.912	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)N3CCCCC3)CC2)cc1	ZINC000028816906	561964454	/nfs/dbraw/zinc/96/44/54/561964454.db2.gz	UFEAOVWYWYBIFX-UHFFFAOYSA-N	-1	3	513.638	1.181	1	30		KDEFHM
CC#CC(C)(C)Oc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)C(C)C)CC2)cc1	ZINC000028861995	561971890	/nfs/dbraw/zinc/97/18/90/561971890.db2.gz	SVFGAFGHEBEAJE-UHFFFAOYSA-N	-1	3	500.639	1.967	1	30		KDEFHM
C[C@]1(C[C@@H](O)CO)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000028882750	561977349	/nfs/dbraw/zinc/97/73/49/561977349.db2.gz	WZNFULGSPJTJJL-DMZKTXOQSA-N	-1	3	521.573	1.124	1	30		KDEFHM
C[C@@]1(C[C@@H](O)CO)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000028882751	561977310	/nfs/dbraw/zinc/97/73/10/561977310.db2.gz	WZNFULGSPJTJJL-MCMMXHMISA-N	-1	3	521.573	1.124	1	30		KDEFHM
C[C@]1(C[C@H](O)CO)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000028882757	561977271	/nfs/dbraw/zinc/97/72/71/561977271.db2.gz	WZNFULGSPJTJJL-XMHCIUCPSA-N	-1	3	521.573	1.124	1	30		KDEFHM
C[C@@]1(C[C@H](O)CO)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000028882763	561977208	/nfs/dbraw/zinc/97/72/08/561977208.db2.gz	WZNFULGSPJTJJL-WHEQGISXSA-N	-1	3	521.573	1.124	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)N[O-])CCCN(S(=O)(=O)Cc3ccccc3)C2)cc1	ZINC000028951510	561981646	/nfs/dbraw/zinc/98/16/46/561981646.db2.gz	ZXFJUXBYVRDBQU-XMMPIXPASA-N	-1	3	520.629	1.980	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)N[O-])CCCN(S(=O)(=O)Cc3ccccc3)C2)cc1	ZINC000028951512	561981676	/nfs/dbraw/zinc/98/16/76/561981676.db2.gz	ZXFJUXBYVRDBQU-DEOSSOPVSA-N	-1	3	520.629	1.980	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)N[O-])CCCN(S(=O)(=O)Cc3ccncc3)C2)cc1	ZINC000028951514	561981694	/nfs/dbraw/zinc/98/16/94/561981694.db2.gz	KLUBFNJJJWONQA-HSZRJFAPSA-N	-1	3	521.617	1.375	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)N[O-])CCCN(S(=O)(=O)Cc3ccncc3)C2)cc1	ZINC000028951516	561981672	/nfs/dbraw/zinc/98/16/72/561981672.db2.gz	KLUBFNJJJWONQA-QHCPKHFHSA-N	-1	3	521.617	1.375	1	30		KDEFHM
O=C(N[O-])C1(CS(=O)(=O)N2CCC(c3ccccc3F)CC2)CCN(C(=O)O[C@H]2CCOC2)CC1	ZINC000029039848	561990243	/nfs/dbraw/zinc/99/02/43/561990243.db2.gz	JWVKYLLQNXGDRB-SFHVURJKSA-N	-1	3	513.588	1.848	1	30		KDEFHM
N#Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)O[C@H]3CCOC3)CC2)CC1	ZINC000029039856	561990271	/nfs/dbraw/zinc/99/02/71/561990271.db2.gz	KNJSKLCAFSSXEZ-FQEVSTJZSA-N	-1	3	520.608	1.581	1	30		KDEFHM
CS(=O)(=O)N(C[C@@H](C(=O)N[O-])N1CCN(S(C)(=O)=O)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1	ZINC000029039860	561990256	/nfs/dbraw/zinc/99/02/56/561990256.db2.gz	SKGCSJBALNLNLA-FQEVSTJZSA-N	-1	3	580.607	1.715	1	30		KDEFHM
Cc1cc(C(=O)N(C)C)ccc1C1CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)O[C@H]3CCOC3)CC2)CC1	ZINC000029039884	561990211	/nfs/dbraw/zinc/99/02/11/561990211.db2.gz	CLQLXMUGXKTPBU-QFIPXVFZSA-N	-1	3	580.704	1.719	1	30		KDEFHM
Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)O[C@H]3CCOC3)CC2)CC1	ZINC000029039886	561990192	/nfs/dbraw/zinc/99/01/92/561990192.db2.gz	IVYQYYDKKZBNTO-NRFANRHFSA-N	-1	3	534.635	1.889	1	30		KDEFHM
N#Cc1ccc(C2CCN(S(=O)(=O)CC3(C(=O)N[O-])CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)cc1	ZINC000029039893	561990202	/nfs/dbraw/zinc/99/02/02/561990202.db2.gz	BTZCYRDTCBYYDO-NRFANRHFSA-N	-1	3	520.608	1.581	1	30		KDEFHM
Cc1ccccc1C1=CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)O[C@H]3CCOC3)CC2)CC1	ZINC000029039940	561990226	/nfs/dbraw/zinc/99/02/26/561990226.db2.gz	IMEFZFRDMGAZIZ-FQEVSTJZSA-N	-1	3	507.609	1.927	1	30		KDEFHM
Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)O[C@H]3CCOC3)CC2)CC1	ZINC000029039960	561990366	/nfs/dbraw/zinc/99/03/66/561990366.db2.gz	XWALZJCMHMIYFN-NRFANRHFSA-N	-1	3	532.619	1.799	1	30		KDEFHM
O=C(N[O-])[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2I)cc1	ZINC000029205554	562005051	/nfs/dbraw/zinc/00/50/51/562005051.db2.gz	SRINAMXXQPXTRO-RDTXWAMCSA-N	-1	3	532.356	1.890	1	30		KDEFHM
CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[O-])C(C)C	ZINC000029475870	562026457	/nfs/dbraw/zinc/02/64/57/562026457.db2.gz	WMMQCGDAZPJOPB-QHHCOUFXSA-N	-1	3	619.826	1.702	1	30		KDEFHM
CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[O-])C(C)C	ZINC000029475874	562026478	/nfs/dbraw/zinc/02/64/78/562026478.db2.gz	WMMQCGDAZPJOPB-XLGPZGCCSA-N	-1	3	619.826	1.702	1	30		KDEFHM
COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNS(C)(=O)=O)C(=O)N[O-])S3(=O)=O)cc(OC)c1	ZINC000029483126	562027778	/nfs/dbraw/zinc/02/77/78/562027778.db2.gz	DNEUAPIVDBXPFN-JOCHJYFZSA-N	-1	3	586.689	1.293	1	30		KDEFHM
COC(=O)CCC[C@H](C(=O)N[O-])N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O	ZINC000029485545	562028243	/nfs/dbraw/zinc/02/82/43/562028243.db2.gz	FEFNNGHDRQMMNY-OAQYLSRUSA-N	-1	3	537.591	1.916	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCc2ccccn2)C(=O)N[O-])cc1	ZINC000029545685	562029710	/nfs/dbraw/zinc/02/97/10/562029710.db2.gz	OCZWPOBLLXIGHH-JOCHJYFZSA-N	-1	3	556.597	1.980	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1	ZINC000034801898	562041628	/nfs/dbraw/zinc/04/16/28/562041628.db2.gz	BXOTYZMFPUKYAU-UHFFFAOYSA-N	-1	3	520.629	1.980	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)c3ccccc3)CC2)cc1	ZINC000034802401	562042034	/nfs/dbraw/zinc/04/20/34/562042034.db2.gz	JOYZIODFRIKBIG-UHFFFAOYSA-N	-1	3	506.602	1.839	1	30		KDEFHM
CO[N-]C(=O)C[C@@H](C#N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C	ZINC000036381047	562059798	/nfs/dbraw/zinc/05/97/98/562059798.db2.gz	DHCWDGKAGYYGOP-UCLAIMLFSA-N	-1	3	506.991	1.134	1	30		KDEFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\[O-])C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000038147446	562065662	/nfs/dbraw/zinc/06/56/62/562065662.db2.gz	HUDHPOXZMUHYAB-VCCLUDJHSA-N	-1	3	542.541	1.290	1	30		KDEFHM
CO[C@]12[C@H]3N[C@H]3CN1c1c(c([O-])c(/N=C3\C=CC(=O)C(I)=C3)c(C)c1O)[C@H]2COC(N)=O	ZINC000043260828	562647253	/nfs/dbraw/zinc/64/72/53/562647253.db2.gz	QXUFYUHTBMMHAF-BWIUMQAJSA-N	-1	3	552.325	1.632	1	30		KDEFHM
CCCCCCCCCCCCCC[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000043910940	562651220	/nfs/dbraw/zinc/65/12/20/562651220.db2.gz	ZTWVGRSFXPTBAM-YMDVVEJLSA-N	-1	3	540.658	1.144	1	30		KDEFHM
CCCCCCCCCCCCCC[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000043910947	562651212	/nfs/dbraw/zinc/65/12/12/562651212.db2.gz	ZTWVGRSFXPTBAM-ZASDJGFCSA-N	-1	3	540.658	1.144	1	30		KDEFHM
CCCCCCCCCCCCCC[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000043910951	562651202	/nfs/dbraw/zinc/65/12/02/562651202.db2.gz	ZTWVGRSFXPTBAM-ZLEJAIROSA-N	-1	3	540.658	1.144	1	30		KDEFHM
CCCCCCCCCCCCCC[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000043910957	562651210	/nfs/dbraw/zinc/65/12/10/562651210.db2.gz	ZTWVGRSFXPTBAM-UINIGASKSA-N	-1	3	540.658	1.144	1	30		KDEFHM
COc1cc(COc2ccc3c(c2)NCCN([C@@H](CCCCNS(C)(=O)=O)C(=O)N[O-])S3(=O)=O)cc(OC)c1	ZINC000044352560	562655180	/nfs/dbraw/zinc/65/51/80/562655180.db2.gz	DNEUAPIVDBXPFN-QFIPXVFZSA-N	-1	3	586.689	1.293	1	30		KDEFHM
CN1C[C@@H](OC(=O)N2CCCCCCC2)C[C@H](C(=O)N[O-])[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000045283649	562660104	/nfs/dbraw/zinc/66/01/04/562660104.db2.gz	MIUJFEWUCGLALV-VABKMULXSA-N	-1	3	501.628	1.932	1	30		KDEFHM
CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000045364356	562661998	/nfs/dbraw/zinc/66/19/98/562661998.db2.gz	WNQOMXRKQKUNBB-GJZGRUSLSA-N	-1	3	520.374	1.004	1	30		KDEFHM
C[C@@H]1COC[C@H](C)N1C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)N[O-])CCOCC3)cc2)CC1	ZINC000049036411	562663574	/nfs/dbraw/zinc/66/35/74/562663574.db2.gz	BKCSZOHESJTBQU-HDICACEKSA-N	-1	3	509.625	1.367	1	30		KDEFHM
CC(C)N1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)N[O-])CCOCC4)cc3)CC2)CC1	ZINC000049037332	562663625	/nfs/dbraw/zinc/66/36/25/562663625.db2.gz	SOPJLCCBZBCHFQ-UHFFFAOYSA-N	-1	3	522.668	1.284	1	30		KDEFHM
CC(C)C[C@@H](C=NN1CC(=O)[N-]C1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OCCN2CCOCC2)cc1	ZINC000049626244	562667132	/nfs/dbraw/zinc/66/71/32/562667132.db2.gz	UPKLTPKKQKEXOP-UOXKDMKZSA-N	-1	3	558.680	1.611	1	30		KDEFHM
CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1	ZINC000049745149	562673728	/nfs/dbraw/zinc/67/37/28/562673728.db2.gz	VSHFAZBXGXHGQO-BTDFZRAWSA-N	-1	3	570.691	1.575	1	30		KDEFHM
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[O-]	ZINC000049757491	562676068	/nfs/dbraw/zinc/67/60/68/562676068.db2.gz	NZIVDBVRAKALAB-ROUUACIJSA-N	-1	3	554.391	1.201	1	30		KDEFHM
O=C(N[O-])C1(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)cc2)CCOCC1	ZINC000049775631	562679141	/nfs/dbraw/zinc/67/91/41/562679141.db2.gz	RWVGBBDAACKFOR-UHFFFAOYSA-N	-1	3	557.673	1.475	1	30		KDEFHM
CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[N-]OC(C)(C)C	ZINC000049780317	562681635	/nfs/dbraw/zinc/68/16/35/562681635.db2.gz	MXCGOAROZLCDFM-SDHOMARFSA-N	-1	3	618.780	1.742	1	30		KDEFHM
CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[N-]OC(C)(C)C	ZINC000049780317	562681634	/nfs/dbraw/zinc/68/16/34/562681634.db2.gz	MXCGOAROZLCDFM-SDHOMARFSA-N	-1	3	618.780	1.742	1	30		KDEFHM
CC1=C(CCC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Sc2ccccc2)C(=O)c2c([O-])cccc2C1=O	ZINC000049781281	562682900	/nfs/dbraw/zinc/68/29/00/562682900.db2.gz	PTRHLXSWTVRMIU-PBDOEIEUSA-N	-1	3	513.568	1.584	1	30		KDEFHM
O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)N[O-]	ZINC000049783822	562683229	/nfs/dbraw/zinc/68/32/29/562683229.db2.gz	OHPVTQHZRUJEEL-LAJGZZDBSA-N	-1	3	616.719	1.868	1	30		KDEFHM
CCCCCCCCCCCCCCCC(=O)N1[C@@H](CN)O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1C(=O)[O-]	ZINC000049783918	562683308	/nfs/dbraw/zinc/68/33/08/562683308.db2.gz	KUOKUHQLMHTDOF-KHBGRIRASA-N	-1	3	596.722	1.603	1	30		KDEFHM
CC(=O)O[C@H](C)CNC(=O)C[C@H]1O[C@@H](CNCCNC(=NC(=O)OC(C)(C)C)[N-]C(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12	ZINC000049784081	562683416	/nfs/dbraw/zinc/68/34/16/562683416.db2.gz	JFTIAPWYGJORNT-JTIOYYDXSA-N	-1	3	615.725	1.727	1	30		KDEFHM
CC1=C(CCCC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Sc2ccccc2)C(=O)c2c([O-])cccc2C1=O	ZINC000049793445	562684850	/nfs/dbraw/zinc/68/48/50/562684850.db2.gz	BEKQIAVEBGPSSJ-PYZIYVKRSA-N	-1	3	527.595	1.974	1	30		KDEFHM
CC[C@H](C)[C@H]1CC(=O)NCC(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N1	ZINC000049808302	562686615	/nfs/dbraw/zinc/68/66/15/562686615.db2.gz	BHNXPOVVFQRABM-QMZRJTEUSA-N	-1	3	556.664	1.187	1	30		KDEFHM
O=C(N[O-])[C@@H]1CC[C@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2I)cc1	ZINC000049878113	562690427	/nfs/dbraw/zinc/69/04/27/562690427.db2.gz	SRINAMXXQPXTRO-KSSFIOAISA-N	-1	3	532.356	1.890	1	30		KDEFHM
O=C(N[O-])[C@H](CNS(=O)(=O)c1ccc(I)cc1)NS(=O)(=O)c1ccc(I)cc1	ZINC000049881937	562691250	/nfs/dbraw/zinc/69/12/50/562691250.db2.gz	YVDDNQUHTODDIP-AWEZNQCLSA-N	-1	3	651.242	1.027	1	30		KDEFHM
O=C(N[O-])[C@@H](CNS(=O)(=O)c1ccc(I)cc1)NS(=O)(=O)c1ccc(I)cc1	ZINC000049881938	562691309	/nfs/dbraw/zinc/69/13/09/562691309.db2.gz	YVDDNQUHTODDIP-CQSZACIVSA-N	-1	3	651.242	1.027	1	30		KDEFHM
O=C(N[O-])[C@H](CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000049881939	562691301	/nfs/dbraw/zinc/69/13/01/562691301.db2.gz	LJLSVOSAAMOXNZ-AWEZNQCLSA-N	-1	3	535.444	1.855	1	30		KDEFHM
O=C(N[O-])[C@@H](CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000049881940	562691287	/nfs/dbraw/zinc/69/12/87/562691287.db2.gz	LJLSVOSAAMOXNZ-CQSZACIVSA-N	-1	3	535.444	1.855	1	30		KDEFHM
O=C(N[O-])[C@H](CCCNS(=O)(=O)c1ccc(I)cc1)NS(=O)(=O)c1ccc(I)cc1	ZINC000049888704	562691396	/nfs/dbraw/zinc/69/13/96/562691396.db2.gz	QBPIFDDGZXMEBW-INIZCTEOSA-N	-1	3	679.296	1.807	1	30		KDEFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@H](C)O1	ZINC000058486000	562698099	/nfs/dbraw/zinc/69/80/99/562698099.db2.gz	VEJQAZJRBREXDW-LHPBWXOASA-N	-1	3	620.611	1.659	1	30		KDEFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@H](C)O1	ZINC000058486000	562698098	/nfs/dbraw/zinc/69/80/98/562698098.db2.gz	VEJQAZJRBREXDW-LHPBWXOASA-N	-1	3	620.611	1.659	1	30		KDEFHM
CC(C)[C@H](CC(=O)NCCc1cccc2nc(OCCN(C)C)ccc12)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000058581274	562699758	/nfs/dbraw/zinc/69/97/58/562699758.db2.gz	KXTWXADZJSEYAB-FPOVZHCZSA-N	-1	3	500.596	1.655	1	30		KDEFHM
C=C(C)C[C@@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c([O-])cc(O)c3C(=O)O2)O1	ZINC000059671186	562702112	/nfs/dbraw/zinc/70/21/12/562702112.db2.gz	BNNIEBYABSNREN-NJTBDEOFSA-N	-1	3	609.713	1.850	1	30		KDEFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\[O-])C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000060002801	562702514	/nfs/dbraw/zinc/70/25/14/562702514.db2.gz	HUDHPOXZMUHYAB-OHJASTIHSA-N	-1	3	542.541	1.290	1	30		KDEFHM
CCN1CCN(/C(=N\O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cn2)CC1	ZINC000064548861	562707915	/nfs/dbraw/zinc/70/79/15/562707915.db2.gz	WFCALHCUTXXTKL-XGEGXCHWSA-N	-1	3	531.573	1.290	1	30		KDEFHM
CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cc2)CC1	ZINC000064559000	562708304	/nfs/dbraw/zinc/70/83/04/562708304.db2.gz	SISZTYKGUNKWOD-MUUNZHRXSA-N	-1	3	501.587	1.418	1	30		KDEFHM
CCN1CCN(/C(=N\O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cc2)CC1	ZINC000064559336	562708405	/nfs/dbraw/zinc/70/84/05/562708405.db2.gz	FUKIDORAYBVNQH-IBMMVDHNSA-N	-1	3	530.585	1.054	1	30		KDEFHM
C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CC1)C(=O)N[O-]	ZINC000066075016	562709960	/nfs/dbraw/zinc/70/99/60/562709960.db2.gz	FVDMNHPWCUHPEX-QFQXNSOFSA-N	-1	3	521.618	1.005	1	30		KDEFHM
C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N4CCOCC4)cc3)cc2)CC1)C(=O)N[O-]	ZINC000066078977	562710498	/nfs/dbraw/zinc/71/04/98/562710498.db2.gz	CEAFCCIILHKECC-CJFMBICVSA-N	-1	3	507.591	1.009	1	30		KDEFHM
O=C(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO)N[C@@H](Cc1ccccc1)C(=O)N[O-]	ZINC000066113076	562712171	/nfs/dbraw/zinc/71/21/71/562712171.db2.gz	VXVBTUBOZYIIEH-PMACEKPBSA-N	-1	3	501.540	1.373	1	30		KDEFHM
Cc1cc([O-])c2c(c1)[C@@H]1OC(=O)[C@H]([C@H](C)O)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O	ZINC000066258992	562715183	/nfs/dbraw/zinc/71/51/83/562715183.db2.gz	MJZNHFLLLVVUBU-SZFQRYCKSA-N	-1	3	537.521	1.347	1	30		KDEFHM
Cc1cc([O-])c2c(c1)[C@@H]1OC(=O)[C@@H]([C@H](C)O)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O	ZINC000066259929	562715354	/nfs/dbraw/zinc/71/53/54/562715354.db2.gz	MJZNHFLLLVVUBU-BVCXIRGZSA-N	-1	3	537.521	1.347	1	30		KDEFHM
C=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c([O-])cc(O)c3C(=O)O2)O1	ZINC000067997835	562715679	/nfs/dbraw/zinc/71/56/79/562715679.db2.gz	BNNIEBYABSNREN-CYRUSRGFSA-N	-1	3	609.713	1.850	1	30		KDEFHM
Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)N[O-])N3CCOCC3)cc2)c2ccccc2n1	ZINC000068248521	562716214	/nfs/dbraw/zinc/71/62/14/562716214.db2.gz	KHOXRRQYROMPSZ-QHCPKHFHSA-N	-1	3	500.577	1.607	1	30		KDEFHM
Cc1cc(COc2ccc(C(=O)NC[C@@H](C(=O)N[O-])N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1	ZINC000068267032	562716268	/nfs/dbraw/zinc/71/62/68/562716268.db2.gz	PNRXTCCMSJTZGK-DEOSSOPVSA-N	-1	3	541.630	1.303	1	30		KDEFHM
CCC[NH2+]Cc1ccc2c(c1)c(O)c1c(c2OC)C[C@H]2C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C2=C1[O-]	ZINC000071281201	562716651	/nfs/dbraw/zinc/71/66/51/562716651.db2.gz	UEUUIMMWPIDHJB-XJOWFTPBSA-N	-1	3	565.623	1.782	1	30		KDEFHM
C[NH2+]Cc1ccc2c(c1)c(O)c1c(c2N(C)C)C[C@H]2C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C2=C1[O-]	ZINC000071295813	562717358	/nfs/dbraw/zinc/71/73/58/562717358.db2.gz	AWNWFKXLWDJRDJ-PYDSOPTGSA-N	-1	3	550.612	1.059	1	30		KDEFHM
Cc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)N[O-])CCOCC4)cc3)n2)nc1	ZINC000071340744	562719799	/nfs/dbraw/zinc/71/97/99/562719799.db2.gz	MMCUCOOPEAHRPL-UHFFFAOYSA-N	-1	3	502.553	1.341	1	30		KDEFHM
Cc1ccc(-c2nnnn2CCCOc2ccc(S(=O)(=O)C3(C(=O)N[O-])CCOCC3)cc2)nc1	ZINC000071341471	562719975	/nfs/dbraw/zinc/71/99/75/562719975.db2.gz	LIQFLIXIOKMDTJ-UHFFFAOYSA-N	-1	3	502.553	1.341	1	30	in-vivo	KDEFHM
COc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C4(C(=O)N[O-])CCOCC4)cc3)CC2)cc1	ZINC000071341728	562719998	/nfs/dbraw/zinc/71/99/98/562719998.db2.gz	QCRPOQONCVCBFI-UHFFFAOYSA-N	-1	3	503.577	1.486	1	30		KDEFHM
COc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)N[O-])CCOCC4)cc3)n2)cc1	ZINC000071341832	562720068	/nfs/dbraw/zinc/72/00/68/562720068.db2.gz	UIGGXLFLAQCMAY-UHFFFAOYSA-N	-1	3	517.564	1.646	1	30		KDEFHM
CN(C)c1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)N[O-])CCOCC3)cc2)cc1	ZINC000071410474	562720156	/nfs/dbraw/zinc/72/01/56/562720156.db2.gz	OICBVOJTVMMIHN-UHFFFAOYSA-N	-1	3	505.593	1.780	1	30		KDEFHM
COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)N[O-])cc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)cc1	ZINC000072105119	562720708	/nfs/dbraw/zinc/72/07/08/562720708.db2.gz	VNUDPWOIFKGARQ-DQEYMECFSA-N	-1	3	534.569	1.747	1	30		KDEFHM
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)N[O-])SCCS2	ZINC000072106007	562720850	/nfs/dbraw/zinc/72/08/50/562720850.db2.gz	UTODHCBPNCOZPU-ICSRJNTNSA-N	-1	3	519.693	1.997	1	30		KDEFHM
Cc1cc([O-])c2c(c1)C[C@@H](O)C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O	ZINC000072123778	562724955	/nfs/dbraw/zinc/72/49/55/562724955.db2.gz	KTMJFKJPTSMGCD-VDMXRCJISA-N	-1	3	582.602	1.567	1	30	in-vitro	KDEFHM
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)N[O-])SCCS2	ZINC000072126964	562725557	/nfs/dbraw/zinc/72/55/57/562725557.db2.gz	CCFPCSQWWIIGOR-GJZGRUSLSA-N	-1	3	504.675	1.859	1	30		KDEFHM
CC(C)(C)OC(=O)NCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)N[O-])SCCS2	ZINC000072126980	562725533	/nfs/dbraw/zinc/72/55/33/562725533.db2.gz	FUXQSBPZIAXSGB-HNNXBMFYSA-N	-1	3	504.675	1.860	1	30		KDEFHM
COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)N[O-])cc3CN2C(=O)CNC(=O)OC(C)(C)C)cc1	ZINC000072171913	562730531	/nfs/dbraw/zinc/73/05/31/562730531.db2.gz	YHKJKMPEPJLUPB-NRFANRHFSA-N	-1	3	528.562	1.996	1	30		KDEFHM
CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N4CC4)[C@H](OS(C)(=O)=O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000072178696	562732164	/nfs/dbraw/zinc/73/21/64/562732164.db2.gz	VMDWTZZCNDEKIO-XVFPZKKBSA-N	-1	3	601.630	1.361	1	30	investigational	KDEFHM
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H](N4CC4)[C@H](OS(C)(=O)=O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000072178696	562732163	/nfs/dbraw/zinc/73/21/63/562732163.db2.gz	VMDWTZZCNDEKIO-XVFPZKKBSA-N	-1	3	601.630	1.361	1	30	investigational	KDEFHM
COC(=O)c1c(C)c2c(cc1OC)cc1c(c2[O-])C(=O)[C@]2(O)C(=O)C=C(OC)C(OC(=O)C[C@@H](C)N)=C2C1=O	ZINC000073332097	562738137	/nfs/dbraw/zinc/73/81/37/562738137.db2.gz	RXOBGWWBFBFFBQ-BLBHWQHRSA-N	-1	3	539.493	1.407	1	30		KDEFHM
COC(=O)c1c(C)c2c(cc1OC)cc1c(c2[O-])C(=O)[C@@]2(O)C(=O)C=C(OC)C(OC(=O)C[C@@H](C)N)=C2C1=O	ZINC000073332100	562738149	/nfs/dbraw/zinc/73/81/49/562738149.db2.gz	RXOBGWWBFBFFBQ-GFVXYOJSSA-N	-1	3	539.493	1.407	1	30		KDEFHM
COC(=O)c1c(C)c2c(cc1OC)cc1c(c2[O-])C(=O)[C@]2(O)C(=O)C=C(OC)C(OC(=O)C[C@H](C)N)=C2C1=O	ZINC000073332103	562738132	/nfs/dbraw/zinc/73/81/32/562738132.db2.gz	RXOBGWWBFBFFBQ-JGFSIVIASA-N	-1	3	539.493	1.407	1	30		KDEFHM
COC(=O)c1c(C)c2c(cc1OC)cc1c(c2[O-])C(=O)[C@@]2(O)C(=O)C=C(OC)C(OC(=O)C[C@H](C)N)=C2C1=O	ZINC000073332106	562738156	/nfs/dbraw/zinc/73/81/56/562738156.db2.gz	RXOBGWWBFBFFBQ-FLESLCNUSA-N	-1	3	539.493	1.407	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)nn2)[C@@H](C(=O)N[O-])C(C)C)cc1	ZINC000084669220	562747900	/nfs/dbraw/zinc/74/79/00/562747900.db2.gz	FGQWFLDBWZDRJJ-GDLZYMKVSA-N	-1	3	713.832	1.771	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCF)nn2)[C@@H](C(=O)N[O-])C(C)C)cc1	ZINC000084669221	562747937	/nfs/dbraw/zinc/74/79/37/562747937.db2.gz	NRRIJAHIBBGLNH-JOCHJYFZSA-N	-1	3	561.633	1.027	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)[C@@H](C(=O)N[O-])C(C)C)cc1	ZINC000084669230	562747947	/nfs/dbraw/zinc/74/79/47/562747947.db2.gz	JXMJSOSLBMBYGM-AREMUKBSSA-N	-1	3	654.718	1.671	1	30		KDEFHM
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NCC[NH2+]C(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12	ZINC000084672471	562748800	/nfs/dbraw/zinc/74/88/00/562748800.db2.gz	AJZGNTAFSJYOJP-KYIIBYDESA-N	-1	3	546.596	1.060	1	30		KDEFHM
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NCC[NH2+]C(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12	ZINC000084672471	562748799	/nfs/dbraw/zinc/74/87/99/562748799.db2.gz	AJZGNTAFSJYOJP-KYIIBYDESA-N	-1	3	546.596	1.060	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2cn(CCOS(=O)(=O)c3ccc(C)cc3)nn2)[C@@H](C(=O)N[O-])C(C)C)cc1	ZINC000084706758	562750013	/nfs/dbraw/zinc/75/00/13/562750013.db2.gz	ANZWBBMLNAIBAB-HSZRJFAPSA-N	-1	3	581.673	1.722	1	30		KDEFHM
CC(C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)[O-])[C@@H](O)[C@@]1(O)C=O	ZINC000085491409	560075329	/nfs/dbraw/zinc/07/53/29/560075329.db2.gz	TXOWVXZWHNHUAE-RCZACVGESA-N	-1	3	557.552	1.012	1	30	biogenic,in-vitro	KDEFHM
COc1cc2cc(C)c3c([O-])c2c(c1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC#CCc2cccc4c2CN(CC3=O)C4=O)[C@H]1O	ZINC000085592483	560065859	/nfs/dbraw/zinc/06/58/59/560065859.db2.gz	ZMZLJBAAFXCRKT-DZQWXHTISA-N	-1	3	575.570	1.421	1	30	biogenic,in-vitro	KDEFHM
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)N[O-])NC(=O)[C@H]2CCCCN2CC1=O	ZINC000095548613	562759330	/nfs/dbraw/zinc/75/93/30/562759330.db2.gz	VODSDFCUCFMZGN-RPKRYSFNSA-N	-1	3	640.782	1.636	1	30		KDEFHM
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[C@H](CC(=O)N[O-])Cc1ccc2ccccc2c1	ZINC000095581965	562772354	/nfs/dbraw/zinc/77/23/54/562772354.db2.gz	XVPKZNPMQMJTQL-NYKRYVCLSA-N	-1	3	742.834	1.789	1	30		KDEFHM
CS(=O)(=O)N(C[C@@H](C(=O)N[O-])N1CCS(=O)(=O)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1	ZINC000095614443	562786598	/nfs/dbraw/zinc/78/65/98/562786598.db2.gz	UUKCYLIDEZGIBS-IBGZPJMESA-N	-1	3	551.565	1.868	1	30		KDEFHM
COc1cc(/C=C2/Oc3cc([O-])c(C)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c3C2=O)cc(OC)c1OC	ZINC000095912165	560057414	/nfs/dbraw/zinc/05/74/14/560057414.db2.gz	JSFYFXORWHHVRW-LUAQVOIOSA-N	-1	3	504.488	1.549	1	30	biogenic,in-vitro	KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cnc(CCNC(C)=O)c4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173591	562791452	/nfs/dbraw/zinc/79/14/52/562791452.db2.gz	GFNBETLJKGCEAJ-MUUNZHRXSA-N	-1	3	526.553	1.145	1	30		KDEFHM
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C#N)CCN(C)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173609	562791449	/nfs/dbraw/zinc/79/14/49/562791449.db2.gz	UKTPYPTWWZETGI-MUUNZHRXSA-N	-1	3	515.545	1.907	1	30		KDEFHM
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)NC5(CC5)C4=O)c(F)c3)NC(=O)[N-]C1=O)C2	ZINC000096173613	562791485	/nfs/dbraw/zinc/79/14/85/562791485.db2.gz	LYGXFMJLULPLBO-AREMUKBSSA-N	-1	3	535.463	1.148	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@H]4C(=O)NC4CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173623	562791470	/nfs/dbraw/zinc/79/14/70/562791470.db2.gz	YXXWEEAKJZRXJL-MUAVYFROSA-N	-1	3	541.564	1.055	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@@H]4C(=O)NC4CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173624	562791426	/nfs/dbraw/zinc/79/14/26/562791426.db2.gz	YXXWEEAKJZRXJL-RNWIMVQKSA-N	-1	3	541.564	1.055	1	30		KDEFHM
CCN1CCN(C(=O)[C@@H]2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)[N-]C3=O)cc2)CC1	ZINC000096173625	562791444	/nfs/dbraw/zinc/79/14/44/562791444.db2.gz	HPEOJGLCIZIGJQ-JPQMRUPTSA-N	-1	3	616.650	1.080	1	30		KDEFHM
CCN1CCN(C(=O)[C@H]2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)[N-]C3=O)cc2)CC1	ZINC000096173626	562791488	/nfs/dbraw/zinc/79/14/88/562791488.db2.gz	HPEOJGLCIZIGJQ-JIYROHSKSA-N	-1	3	616.650	1.080	1	30		KDEFHM
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@H]4C(=O)NC4CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173627	562791492	/nfs/dbraw/zinc/79/14/92/562791492.db2.gz	IACOVDKKTCMMGQ-AFJIDDCJSA-N	-1	3	559.554	1.194	1	30		KDEFHM
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@@H]4C(=O)NC4CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173628	562791463	/nfs/dbraw/zinc/79/14/63/562791463.db2.gz	IACOVDKKTCMMGQ-ACSYHNTCSA-N	-1	3	559.554	1.194	1	30		KDEFHM
CCNc1nnc(-c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)n2)o1	ZINC000096173639	562791536	/nfs/dbraw/zinc/79/15/36/562791536.db2.gz	ZBHVIEDBNRUBOM-RUZDIDTESA-N	-1	3	517.502	1.166	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4c(=O)[nH]nc4-c4cccnc4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173642	562791531	/nfs/dbraw/zinc/79/15/31/562791531.db2.gz	MDQWZWSMKPNPNC-MUUNZHRXSA-N	-1	3	535.520	1.217	1	30		KDEFHM
CCN1CCN(/C(=N/O)c2cnc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)c(OC)c2)CC1	ZINC000096173650	562791534	/nfs/dbraw/zinc/79/15/34/562791534.db2.gz	XWBPFOWMRFEXOS-BQUQIILOSA-N	-1	3	561.599	1.298	1	30		KDEFHM
CCN1CCN(c2n[nH]c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)[N-]C4=O)cc32)CC1	ZINC000096173705	562791561	/nfs/dbraw/zinc/79/15/61/562791561.db2.gz	LMYBJFMAZJIUKQ-MUUNZHRXSA-N	-1	3	527.585	1.299	1	30		KDEFHM
CCN1CCN(c2n[nH]c3cc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)[N-]C4=O)ccc32)CC1	ZINC000096173706	562791506	/nfs/dbraw/zinc/79/15/06/562791506.db2.gz	ZLMBQXBPWAMCGZ-MUUNZHRXSA-N	-1	3	527.585	1.299	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(C5CCC5)NC(=O)NC4=O)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173730	562791540	/nfs/dbraw/zinc/79/15/40/562791540.db2.gz	VLYULZSNSXSWHO-VSGBNLITSA-N	-1	3	527.537	1.116	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@]4(C5CCC5)NC(=O)NC4=O)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173731	562791556	/nfs/dbraw/zinc/79/15/56/562791556.db2.gz	VLYULZSNSXSWHO-IZLXSDGUSA-N	-1	3	527.537	1.116	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4oc([C@]5(C)NC(=O)NC5=O)cc4c3)NC(=O)[N-]C1=O)C2	ZINC000096173736	562791544	/nfs/dbraw/zinc/79/15/44/562791544.db2.gz	AXMVMINLDAIJSJ-RRPNLBNLSA-N	-1	3	527.493	1.082	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4oc([C@@]5(C)NC(=O)NC5=O)cc4c3)NC(=O)[N-]C1=O)C2	ZINC000096173737	562791542	/nfs/dbraw/zinc/79/15/42/562791542.db2.gz	AXMVMINLDAIJSJ-KAYWLYCHSA-N	-1	3	527.493	1.082	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4oc([C@@]5(C)NC(=O)NC5=O)c(C)c4c3)NC(=O)[N-]C1=O)C2	ZINC000096173738	562791526	/nfs/dbraw/zinc/79/15/26/562791526.db2.gz	YJQZOBOIFSLTNH-VSGBNLITSA-N	-1	3	541.520	1.390	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4oc([C@]5(C)NC(=O)NC5=O)c(C)c4c3)NC(=O)[N-]C1=O)C2	ZINC000096173739	562791500	/nfs/dbraw/zinc/79/15/00/562791500.db2.gz	YJQZOBOIFSLTNH-WUFINQPMSA-N	-1	3	541.520	1.390	1	30		KDEFHM
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)c1nc2ccccc2[n-]1	ZINC000096307616	562796415	/nfs/dbraw/zinc/79/64/15/562796415.db2.gz	GWTTXLQUCWNILJ-FMYROPPKSA-N	-1	3	669.743	1.953	1	30		KDEFHM
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(OCc4cn(CCCCC(=O)N[O-])nn4)cc2cc1C3	ZINC000096927734	562802661	/nfs/dbraw/zinc/80/26/61/562802661.db2.gz	CBEWPDGJGLHJCA-NDEPHWFRSA-N	-1	3	560.567	1.926	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(CCn2cc(CN(C)S(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)N[O-])C(C)C)cc1	ZINC000096934263	562803757	/nfs/dbraw/zinc/80/37/57/562803757.db2.gz	PECBDMOWKLTTSB-HSZRJFAPSA-N	-1	3	598.679	1.467	1	30		KDEFHM
Cc1ccc(S(=O)(=O)N(CCn2cc(COCCOCCOCCOCCOCCF)nn2)[C@@H](C(=O)N[O-])C(C)C)cc1	ZINC000096934266	562803762	/nfs/dbraw/zinc/80/37/62/562803762.db2.gz	UCWSKTMFEWSSSI-AREMUKBSSA-N	-1	3	633.740	1.360	1	30		KDEFHM
CC(C)[C@H](C(=O)N[O-])N(CCn1cc(COCCOCCOCCOCCOCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1	ZINC000096934270	562803846	/nfs/dbraw/zinc/80/38/46/562803846.db2.gz	MIKGRMSWGTVOSA-HHHXNRCGSA-N	-1	3	681.756	1.400	1	30		KDEFHM
CC(C)[C@H](C(=O)N[O-])N(CCn1cc(CNS(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1	ZINC000096934272	562803835	/nfs/dbraw/zinc/80/38/35/562803835.db2.gz	CMKYCYOBCXIZPF-HSZRJFAPSA-N	-1	3	616.669	1.465	1	30		KDEFHM
CC(C)[C@H](C(=O)N[O-])N(CCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1	ZINC000096934273	562803823	/nfs/dbraw/zinc/80/38/23/562803823.db2.gz	NXCSXUBVRRHHLE-XMMPIXPASA-N	-1	3	630.696	1.807	1	30		KDEFHM
CC(C)[C@H](C(=O)N[O-])N(Cc1cn(CCOCCOCCOCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1	ZINC000096934276	562803844	/nfs/dbraw/zinc/80/38/44/562803844.db2.gz	ADDYZQRMSCIHFH-HSZRJFAPSA-N	-1	3	593.650	1.367	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(CCn2cc(COCCOCCOCCOCCOCCF)nn2)[C@@H](C(=O)N[O-])C(C)C)cc1	ZINC000096934280	562803810	/nfs/dbraw/zinc/80/38/10/562803810.db2.gz	LTTRJMCJTUBEGF-AREMUKBSSA-N	-1	3	649.739	1.060	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(CCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)N[O-])C(C)C)cc1	ZINC000096934282	562803821	/nfs/dbraw/zinc/80/38/21/562803821.db2.gz	SMKRBNFEFJZHAI-JOCHJYFZSA-N	-1	3	584.652	1.125	1	30		KDEFHM
CC(C)CCn1c(=O)c(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(=O)c2cc(C#N)cn21	ZINC000100424699	562806975	/nfs/dbraw/zinc/80/69/75/562806975.db2.gz	RRDUYOBOPBSQHO-UHFFFAOYSA-N	-1	3	518.577	1.657	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)N[O-])C(=O)[C@H](N)CNC(=O)OCc2ccccc2)cc1	ZINC000100769513	562807819	/nfs/dbraw/zinc/80/78/19/562807819.db2.gz	ZVJDTXIXPMOLHM-RCZVLFRGSA-N	-1	3	614.633	1.312	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)N[O-])C(=O)[C@@H](N)CNC(=O)OCc2ccccc2)cc1	ZINC000100769514	562807826	/nfs/dbraw/zinc/80/78/26/562807826.db2.gz	ZVJDTXIXPMOLHM-WIOPSUGQSA-N	-1	3	614.633	1.312	1	30		KDEFHM
C=C1C(=O)C2=C(C(=O)C1OC)[C@H](COC(=O)/C(C)=C\C)N1C(=O)C3=C([O-])c4c(O)c(C)c(OC)c(O)c4[C@H](C1=C2)N3C	ZINC000101505925	562811092	/nfs/dbraw/zinc/81/10/92/562811092.db2.gz	MUHFGDIRAGVTBB-XFBWPGFXSA-N	-1	3	578.574	1.939	1	30		KDEFHM
CC[C@@H](C=C(C)C=CC(=O)c1c([O-])c(-c2ccc(O)cc2)c2n(c1=O)O[C@H]1[C@@H]2C(=O)CC[C@@H](C)OC(=O)C[C@@H]1O)CO	ZINC000103534968	560050726	/nfs/dbraw/zinc/05/07/26/560050726.db2.gz	FRTHMVCTRSPIAX-HCDXNBOFSA-O	-1	3	581.618	1.775	1	30	biogenic,in-vitro	KDEFHM
CC[C@@H](C=C(C)C=CC(=O)c1c([O-])n2c(c(-c3ccc(O)cc3)c1=O)[C@H]1C(=O)CC[C@@H](C)OC(=O)C[C@H](O)[C@H]1O2)CO	ZINC000103534968	560050724	/nfs/dbraw/zinc/05/07/24/560050724.db2.gz	FRTHMVCTRSPIAX-HCDXNBOFSA-O	-1	3	581.618	1.775	1	30	biogenic,in-vitro	KDEFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@H](C)O1	ZINC000105396684	562825232	/nfs/dbraw/zinc/82/52/32/562825232.db2.gz	HTTPDXWOJNATIS-GMZOZJQWSA-N	-1	3	622.627	1.295	1	30		KDEFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@H](C)O1	ZINC000105396684	562825231	/nfs/dbraw/zinc/82/52/31/562825231.db2.gz	HTTPDXWOJNATIS-GMZOZJQWSA-N	-1	3	622.627	1.295	1	30		KDEFHM
CCN1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)N[O-])CC1	ZINC000114990617	562828721	/nfs/dbraw/zinc/82/87/21/562828721.db2.gz	UFNKXVJYCDHZQW-VWLOTQADSA-N	-1	3	527.647	1.912	1	30		KDEFHM
Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)N[O-])N3CCN(S(=O)(=O)C(C)C)CC3)cc2)c2ccccc2n1	ZINC000114992490	562828764	/nfs/dbraw/zinc/82/87/64/562828764.db2.gz	AHKGXKHDKHAJDE-SANMLTNESA-N	-1	3	605.739	1.630	1	30		KDEFHM
CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3ccnc(-c4ccccc4)c3)cc2)C(=O)N[O-])CC1	ZINC000114992770	562828745	/nfs/dbraw/zinc/82/87/45/562828745.db2.gz	NVTYXFMRFDNMOE-VWLOTQADSA-N	-1	3	589.696	1.057	1	30		KDEFHM
CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cccc4ccccc43)cc2)C(=O)N[O-])CC1	ZINC000114993110	562828731	/nfs/dbraw/zinc/82/87/31/562828731.db2.gz	GMFKQLSOVMGNDE-DEOSSOPVSA-N	-1	3	562.670	1.148	1	30		KDEFHM
Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)N[O-])N3CCN(S(=O)(=O)CC(C)C)CC3)cc2)c2ccccc2n1	ZINC000114993465	562828754	/nfs/dbraw/zinc/82/87/54/562828754.db2.gz	IUVIWMVVODOSQU-MHZLTWQESA-N	-1	3	619.766	1.878	1	30		KDEFHM
CS(=O)(=O)N1CCN([C@@H](CNC(=O)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)C(=O)N[O-])CC1	ZINC000116374193	562829402	/nfs/dbraw/zinc/82/94/02/562829402.db2.gz	ZOMXHWZMLNNKPG-FQEVSTJZSA-N	-1	3	544.552	1.465	1	30		KDEFHM
Cc1ccc2ccccc2c1COc1ccc(C(=O)NC[C@@H](C(=O)N[O-])N2CCN(S(C)(=O)=O)CC2)cc1	ZINC000116375991	562829373	/nfs/dbraw/zinc/82/93/73/562829373.db2.gz	JFMYEFGLQAGVGS-VWLOTQADSA-N	-1	3	540.642	1.908	1	30		KDEFHM
CC#CCOc1ccc(C(=O)NC[C@@H](C(=O)N[O-])N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	ZINC000116376287	562829375	/nfs/dbraw/zinc/82/93/75/562829375.db2.gz	QSAWJJFGYRTESR-QHCPKHFHSA-N	-1	3	514.604	1.007	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=O)N4CCN(C5CC5)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000143245662	562834805	/nfs/dbraw/zinc/83/48/05/562834805.db2.gz	OQYZIYPFVVFPRU-GDLZYMKVSA-N	-1	3	527.581	1.201	1	30		KDEFHM
CCN1CCN(C(=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)[N-]C3=O)cc2)CC1	ZINC000143275112	562834865	/nfs/dbraw/zinc/83/48/65/562834865.db2.gz	FTYGFTJCDYQDIT-MUUNZHRXSA-N	-1	3	533.560	1.198	1	30		KDEFHM
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)NC(=O)[N-]C1=O)C2	ZINC000143275556	562834845	/nfs/dbraw/zinc/83/48/45/562834845.db2.gz	YNTFAZSVLXOQTI-RUZDIDTESA-N	-1	3	509.563	1.364	1	30		KDEFHM
CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)[N-]C3=O)cc2F)CC1	ZINC000143378258	562834989	/nfs/dbraw/zinc/83/49/89/562834989.db2.gz	YNHOGVHHPMDFDF-MUUNZHRXSA-N	-1	3	537.567	1.697	1	30		KDEFHM
CCCCN1CCN(/C(=N/O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cc2)CC1	ZINC000149648723	562842754	/nfs/dbraw/zinc/84/27/54/562842754.db2.gz	HORFJXMNDRUASC-SIJZPPASSA-N	-1	3	558.639	1.834	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)ccc3OC)NC(=O)[N-]C1=O)C2	ZINC000149799920	562842735	/nfs/dbraw/zinc/84/27/35/562842735.db2.gz	BXMUWDBSIJWNKS-SSEXGKCCSA-N	-1	3	601.641	1.792	1	30		KDEFHM
CC[NH+]1CCC(C(=O)[O-])(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cc2)CC1	ZINC000149823644	562842809	/nfs/dbraw/zinc/84/28/09/562842809.db2.gz	LGXHYZWFJWVNCL-GDLZYMKVSA-N	-1	3	530.581	1.719	1	30		KDEFHM
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)N[O-])C2=O	ZINC000150545377	562844383	/nfs/dbraw/zinc/84/43/83/562844383.db2.gz	PSLZZCUTBGWQFS-LMZWQJSESA-N	-1	3	632.755	1.933	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)N[O-])C(=O)[C@H](N)CNC(=O)OCc2ccccc2Cl)cc1	ZINC000150566078	562845007	/nfs/dbraw/zinc/84/50/07/562845007.db2.gz	OPQJIHUFOGLFFW-RCZVLFRGSA-N	-1	3	649.078	1.965	1	30		KDEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)N[O-])C(=O)[C@@H](N)CNC(=O)OCc2ccccc2Cl)cc1	ZINC000150566080	562845003	/nfs/dbraw/zinc/84/50/03/562845003.db2.gz	OPQJIHUFOGLFFW-WIOPSUGQSA-N	-1	3	649.078	1.965	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4ccc(O)c(-c5cn[nH]c5)n4)c3)NC(=O)[N-]C1=O)C2	ZINC000167574900	562850948	/nfs/dbraw/zinc/85/09/48/562850948.db2.gz	ANBVSSFGMCMMDD-MUUNZHRXSA-N	-1	3	535.520	1.834	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(C)NC(=O)NC4=S)cc3)NC(=O)[N-]C1=O)C2	ZINC000167577248	562850939	/nfs/dbraw/zinc/85/09/39/562850939.db2.gz	RPPIDNCOXVAYRI-JWQCQUIFSA-N	-1	3	503.540	1.136	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@]4(C)NC(=O)NC4=S)cc3)NC(=O)[N-]C1=O)C2	ZINC000167577355	562850935	/nfs/dbraw/zinc/85/09/35/562850935.db2.gz	RPPIDNCOXVAYRI-LOSJGSFVSA-N	-1	3	503.540	1.136	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cnc(N(C)C)nc4)ccc3OC)NC(=O)[N-]C1=O)C2	ZINC000167584152	562850959	/nfs/dbraw/zinc/85/09/59/562850959.db2.gz	YVPQHHKFAHQQFY-HHHXNRCGSA-N	-1	3	527.541	1.208	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C(=O)CC[C@@H]4C)ccc3OC)NC(=O)[N-]C1=O)C2	ZINC000167591882	562850953	/nfs/dbraw/zinc/85/09/53/562850953.db2.gz	MRABGDUHHKEVMA-QWXGXRTQSA-N	-1	3	503.515	1.200	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C(=O)CC[C@H]4C)ccc3OC)NC(=O)[N-]C1=O)C2	ZINC000167591998	562850957	/nfs/dbraw/zinc/85/09/57/562850957.db2.gz	MRABGDUHHKEVMA-PVPMGCCUSA-N	-1	3	503.515	1.200	1	30		KDEFHM
Nc1nc(/C(=N/OCCSc2nnc(-c3ccc([O-])c(O)c3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CCO)cc4)CS[C@H]23)cs1	ZINC000169312521	562855345	/nfs/dbraw/zinc/85/53/45/562855345.db2.gz	MFRAJTXLVQECOT-AJTFRIOCSA-O	-1	3	773.877	1.510	1	30		KDEFHM
CN(C)CC[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCCSc4nnc(-c5cc(=O)c(O)c[n-]5)o4)c4csc(N)n4)[C@H]3SC2)cc1	ZINC000169312719	562855406	/nfs/dbraw/zinc/85/54/06/562855406.db2.gz	HWCWECQXGYLWIM-QDPGVEIFSA-O	-1	3	801.935	1.475	1	30		KDEFHM
CC[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCCSc4nnc(-c5cc(=O)c(O)c[n-]5)o4)c4csc(N)n4)[C@H]3SC2)cc1	ZINC000169313166	562855547	/nfs/dbraw/zinc/85/55/47/562855547.db2.gz	UXXSNXDPHRYCSL-QFQXNSOFSA-O	-1	3	758.866	1.933	1	30		KDEFHM
Cc1ccc2c(C)c3c(c([O-])c2c1O)C(=O)[C@]1(O)C(=O)C(C(C)NN2CCN(C)CC2)C(=O)C(N)=C1C3	ZINC000169320600	562856445	/nfs/dbraw/zinc/85/64/45/562856445.db2.gz	UMKIUISYDMDOBZ-RJXKQYPNSA-N	-1	3	508.575	1.299	1	30		KDEFHM
COC(=O)CC[C@H](NC(=O)Nc1ccc(N=Cc2cnc3nc(NC(C)=O)[n-]c(=O)c3n2)cc1)C(=O)OC	ZINC000169333679	562859367	/nfs/dbraw/zinc/85/93/67/562859367.db2.gz	PQDAAECSWFESRC-CRUCUMJDSA-N	-1	3	524.494	1.038	1	30		KDEFHM
CNC1=C2NC(=O)[C@@](C)(NC)CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c([O-])c4C)C2=O)C1=O)C3=O	ZINC000169347167	562861900	/nfs/dbraw/zinc/86/19/00/562861900.db2.gz	UARMTWKMNQCUIM-MAWZGPMFSA-N	-1	3	769.845	1.612	1	30		KDEFHM
CNC1=C2NC(=O)[C@](C)(NC)CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c([O-])c4C)C2=O)C1=O)C3=O	ZINC000169347169	562861919	/nfs/dbraw/zinc/86/19/19/562861919.db2.gz	UARMTWKMNQCUIM-DVYTZYISSA-N	-1	3	769.845	1.612	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc([C@@H](N=O)N4CCN(c5cnccn5)CC4)cc3OC)NC(=O)[N-]C1=O)C2	ZINC000169694509	562865296	/nfs/dbraw/zinc/86/52/96/562865296.db2.gz	YBXAPBCXGHVKOC-FREGXXQWSA-N	-1	3	611.619	1.062	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc([C@H](N=O)N4CCN(c5cnccn5)CC4)cc3OC)NC(=O)[N-]C1=O)C2	ZINC000169694510	562865329	/nfs/dbraw/zinc/86/53/29/562865329.db2.gz	YBXAPBCXGHVKOC-PDDLMNHVSA-N	-1	3	611.619	1.062	1	30		KDEFHM
CCN1CCN([C@@H](N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cc2)CC1	ZINC000169694515	562865290	/nfs/dbraw/zinc/86/52/90/562865290.db2.gz	VDOWSKDQCMQOCN-UFHPHHKVSA-N	-1	3	530.585	1.683	1	30		KDEFHM
CCN1CCN([C@H](N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cc2)CC1	ZINC000169694516	562865342	/nfs/dbraw/zinc/86/53/42/562865342.db2.gz	VDOWSKDQCMQOCN-RBJSKKJNSA-N	-1	3	530.585	1.683	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc([C@@H](N=O)N4CCN(C)CC4)c3)NC(=O)[N-]C1=O)C2	ZINC000169694519	562865398	/nfs/dbraw/zinc/86/53/98/562865398.db2.gz	LWEWMTRXAFDNSH-WNCULLNHSA-N	-1	3	516.558	1.293	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc([C@H](N=O)N4CCN(C)CC4)c3)NC(=O)[N-]C1=O)C2	ZINC000169694520	562865376	/nfs/dbraw/zinc/86/53/76/562865376.db2.gz	LWEWMTRXAFDNSH-YIXXDRMTSA-N	-1	3	516.558	1.293	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc([C@@H](N=O)N4CCOCC4)c3)NC(=O)[N-]C1=O)C2	ZINC000169694521	562865415	/nfs/dbraw/zinc/86/54/15/562865415.db2.gz	QDRLGYPSQXQAKG-BKMJKUGQSA-N	-1	3	503.515	1.378	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc([C@H](N=O)N4CCOCC4)c3)NC(=O)[N-]C1=O)C2	ZINC000169694522	562865404	/nfs/dbraw/zinc/86/54/04/562865404.db2.gz	QDRLGYPSQXQAKG-ATIYNZHBSA-N	-1	3	503.515	1.378	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CCN(C5CC5)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694523	562865363	/nfs/dbraw/zinc/86/53/63/562865363.db2.gz	YUGMBDCSAGEZFY-ABYGYWHVSA-N	-1	3	542.596	1.826	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CCN(C5CC5)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694524	562865366	/nfs/dbraw/zinc/86/53/66/562865366.db2.gz	YUGMBDCSAGEZFY-VAVYLYDRSA-N	-1	3	542.596	1.826	1	30		KDEFHM
CCN1CCN([C@@H](N=O)c2cncc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)c2)CC1	ZINC000169694525	562865386	/nfs/dbraw/zinc/86/53/86/562865386.db2.gz	WBNUPTOIIQAHFH-YIXXDRMTSA-N	-1	3	531.573	1.078	1	30		KDEFHM
CCN1CCN([C@H](N=O)c2cncc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)c2)CC1	ZINC000169694526	562865418	/nfs/dbraw/zinc/86/54/18/562865418.db2.gz	WBNUPTOIIQAHFH-WNCULLNHSA-N	-1	3	531.573	1.078	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CCOCC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694536	562865380	/nfs/dbraw/zinc/86/53/80/562865380.db2.gz	DGLDMCXCWYWOML-BKMJKUGQSA-N	-1	3	503.515	1.378	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CCOCC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694537	562865378	/nfs/dbraw/zinc/86/53/78/562865378.db2.gz	DGLDMCXCWYWOML-ATIYNZHBSA-N	-1	3	503.515	1.378	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CCN(C)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694540	562865383	/nfs/dbraw/zinc/86/53/83/562865383.db2.gz	IAGJLIHQBHYLPL-WNCULLNHSA-N	-1	3	516.558	1.293	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CCN(C)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694541	562865359	/nfs/dbraw/zinc/86/53/59/562865359.db2.gz	IAGJLIHQBHYLPL-YIXXDRMTSA-N	-1	3	516.558	1.293	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CCC(=O)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694542	562865413	/nfs/dbraw/zinc/86/54/13/562865413.db2.gz	PHONOUNKMXTVTN-WNCULLNHSA-N	-1	3	515.526	1.711	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CCC(=O)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694543	562865402	/nfs/dbraw/zinc/86/54/02/562865402.db2.gz	PHONOUNKMXTVTN-YIXXDRMTSA-N	-1	3	515.526	1.711	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CCN(C)CC4)s3)NC(=O)[N-]C1=O)C2	ZINC000169694546	562865356	/nfs/dbraw/zinc/86/53/56/562865356.db2.gz	PTJFEZGVOZFPNY-SQJMNOBHSA-N	-1	3	522.587	1.355	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CCN(C)CC4)s3)NC(=O)[N-]C1=O)C2	ZINC000169694547	562865395	/nfs/dbraw/zinc/86/53/95/562865395.db2.gz	PTJFEZGVOZFPNY-PXDATVDWSA-N	-1	3	522.587	1.355	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CCOCC4)s3)NC(=O)[N-]C1=O)C2	ZINC000169694548	562865408	/nfs/dbraw/zinc/86/54/08/562865408.db2.gz	ZCQRHPCSSGONHI-GBXCKJPGSA-N	-1	3	509.544	1.440	1	30		KDEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CCOCC4)s3)NC(=O)[N-]C1=O)C2	ZINC000169694549	562865368	/nfs/dbraw/zinc/86/53/68/562865368.db2.gz	ZCQRHPCSSGONHI-HYBUGGRVSA-N	-1	3	509.544	1.440	1	30		KDEFHM
CCN1CCN([C@@H](N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cn2)CC1	ZINC000169694552	562865464	/nfs/dbraw/zinc/86/54/64/562865464.db2.gz	NBZMNVFAMQINFG-YIXXDRMTSA-N	-1	3	531.573	1.078	1	30		KDEFHM
CCN1CCN([C@H](N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cn2)CC1	ZINC000169694553	562865442	/nfs/dbraw/zinc/86/54/42/562865442.db2.gz	NBZMNVFAMQINFG-WNCULLNHSA-N	-1	3	531.573	1.078	1	30		KDEFHM
CCN1CCN([C@@H](N=O)c2ccc(C#C[C@]3(CN4CCc5cc(OC)ccc5C4=O)NC(=O)[N-]C3=O)cc2)CC1	ZINC000169694559	562865430	/nfs/dbraw/zinc/86/54/30/562865430.db2.gz	RJETXMQQQFDNJK-VAVYLYDRSA-N	-1	3	544.612	1.726	1	30		KDEFHM
CCN1CCN([C@H](N=O)c2ccc(C#C[C@]3(CN4CCc5cc(OC)ccc5C4=O)NC(=O)[N-]C3=O)cc2)CC1	ZINC000169694560	562865435	/nfs/dbraw/zinc/86/54/35/562865435.db2.gz	RJETXMQQQFDNJK-ABYGYWHVSA-N	-1	3	544.612	1.726	1	30		KDEFHM
C[C@@](CCc1ccc(-c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1)(C(=O)N[O-])S(C)(=O)=O	ZINC000169708204	562870204	/nfs/dbraw/zinc/87/02/04/562870204.db2.gz	AZBUSUOZXUFKAG-HSZRJFAPSA-N	-1	3	509.650	1.677	1	30		KDEFHM
C[C@](CCc1ccc(-c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1)(C(=O)N[O-])S(C)(=O)=O	ZINC000169708205	562870194	/nfs/dbraw/zinc/87/01/94/562870194.db2.gz	AZBUSUOZXUFKAG-QHCPKHFHSA-N	-1	3	509.650	1.677	1	30		KDEFHM
C[C@@](CCc1ccc(-c2ccc(OCC(=O)N3CCC(O)CC3)cc2)cc1)(C(=O)N[O-])S(C)(=O)=O	ZINC000169708233	562870211	/nfs/dbraw/zinc/87/02/11/562870211.db2.gz	RHULHURCIGPDKX-RUZDIDTESA-N	-1	3	504.605	1.957	1	30		KDEFHM
CNC(=O)[C@@](C)(C(=O)N[O-])N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(OCCF)C3)cc2)cc1	ZINC000206717408	562876494	/nfs/dbraw/zinc/87/64/94/562876494.db2.gz	XTJHLXWKPZXESD-MHZLTWQESA-N	-1	3	510.566	1.339	1	30		KDEFHM
CNC(=O)[C@](C)(C(=O)N[O-])N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(OCCF)C3)cc2)cc1	ZINC000222442722	562879826	/nfs/dbraw/zinc/87/98/26/562879826.db2.gz	XTJHLXWKPZXESD-HHHXNRCGSA-N	-1	3	510.566	1.339	1	30		KDEFHM
CNC(=O)[C@@H](C(=O)N[O-])N(C)C(=O)c1ccc(-c2ccc(NCCCCCN3CCOCC3)cc2)cc1	ZINC000225149863	562880770	/nfs/dbraw/zinc/88/07/70/562880770.db2.gz	AHGBPPGABCCFEY-DEOSSOPVSA-N	-1	3	511.623	1.960	1	30		KDEFHM
CNC(=O)[C@H](C(=O)N[O-])N(C)C(=O)c1ccc(-c2ccc(NCCCCCN3CCOCC3)cc2)cc1	ZINC000225149900	562880799	/nfs/dbraw/zinc/88/07/99/562880799.db2.gz	AHGBPPGABCCFEY-XMMPIXPASA-N	-1	3	511.623	1.960	1	30		KDEFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@@H](C)O1	ZINC000253636791	562882353	/nfs/dbraw/zinc/88/23/53/562882353.db2.gz	VEJQAZJRBREXDW-IHDPCQSJSA-N	-1	3	620.611	1.659	1	30		KDEFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@@H](C)O1	ZINC000253636791	562882352	/nfs/dbraw/zinc/88/23/52/562882352.db2.gz	VEJQAZJRBREXDW-IHDPCQSJSA-N	-1	3	620.611	1.659	1	30		KDEFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@@H](C)O1	ZINC000253636798	562882363	/nfs/dbraw/zinc/88/23/63/562882363.db2.gz	VEJQAZJRBREXDW-QIIJWZGESA-N	-1	3	620.611	1.659	1	30		KDEFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@@H](C)O1	ZINC000253636798	562882362	/nfs/dbraw/zinc/88/23/62/562882362.db2.gz	VEJQAZJRBREXDW-QIIJWZGESA-N	-1	3	620.611	1.659	1	30		KDEFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@H](C)O1	ZINC000253636801	562882350	/nfs/dbraw/zinc/88/23/50/562882350.db2.gz	VEJQAZJRBREXDW-YJKFGFCPSA-N	-1	3	620.611	1.659	1	30		KDEFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@H](C)O1	ZINC000253636801	562882349	/nfs/dbraw/zinc/88/23/49/562882349.db2.gz	VEJQAZJRBREXDW-YJKFGFCPSA-N	-1	3	620.611	1.659	1	30		KDEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N[O-])cc1	ZINC000253837928	581093868	/nfs/dbraw/zinc/09/38/68/581093868.db2.gz	YNTZVOSILJPSFZ-NRFANRHFSA-N	-1	3	507.590	1.048	1	30		KDEFHM
O=C(CN1CCN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)N[O-])CCOCC4)cc3)cc2)CC1)N1CCOCC1	ZINC000299826053	562883757	/nfs/dbraw/zinc/88/37/57/562883757.db2.gz	WZUPLPUHNYXGNL-UHFFFAOYSA-N	-1	3	576.694	1.744	1	30		KDEFHM
O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCC[C@H](NC1=O)C(=O)N2)N[O-]	ZINC000299834669	562886514	/nfs/dbraw/zinc/88/65/14/562886514.db2.gz	BVYNKHHGAJSMBT-MYGLTJDJSA-N	-1	3	535.686	1.816	1	30		KDEFHM
Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N[C@H](CCCNC(=O)OCc2ccccc2)C(=O)N[O-])CC1	ZINC000653700475	562907346	/nfs/dbraw/zinc/90/73/46/562907346.db2.gz	FWILDXURZVZYSC-JOCHJYFZSA-N	-1	3	544.634	1.404	1	30		KDEFHM
CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CC[S@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000072144106	562729722	/nfs/dbraw/zinc/72/97/22/562729722.db2.gz	LCOSSHYAIKTVFM-VRWUATKRSA-N	-1	3	690.860	1.582	3	30	in-vitro	KDEFHM
CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CC[S@@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000072144107	562729701	/nfs/dbraw/zinc/72/97/01/562729701.db2.gz	LCOSSHYAIKTVFM-PVPJPBDFSA-N	-1	3	690.860	1.582	3	30	in-vitro	KDEFHM