smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1[n-]c2c(c1C(=O)OC)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O	ZINC000001484203	561675823	/nfs/dbraw/zinc/67/58/23/561675823.db2.gz	NQMNJEHZYFAWIT-MUDIAHQHSA-N	-1	0	535.509	2.589	1	30		KFEFRM
CC(C)=CCC[C@@H](C)C1=C([O-])C(c2c(I)c(=O)n(C)c(=O)n2C)=C(C)C(=O)C1=O	ZINC000003597232	561682136	/nfs/dbraw/zinc/68/21/36/561682136.db2.gz	RWDRBUSKAHPDMC-LLVKDONJSA-N	-1	0	512.344	2.809	1	30		KFEFRM
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCO	ZINC000003943969	561689804	/nfs/dbraw/zinc/68/98/04/561689804.db2.gz	DUZPNAKTFLDXQA-UHFFFAOYSA-N	-1	0	569.640	2.808	1	30		KFEFRM
CON=C(C)c1c([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)c(C)c2oc1=O	ZINC000003978992	561692150	/nfs/dbraw/zinc/69/21/50/561692150.db2.gz	VHJRMIRGFOPNPS-HUDZFNPVSA-N	-1	0	544.557	2.929	1	30		KFEFRM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCSc2nn[nH]n2)C(=O)[O-])c(F)c1	ZINC000004812211	561695461	/nfs/dbraw/zinc/69/54/61/561695461.db2.gz	ZBYCPCPXWVUTPS-QFIPXVFZSA-N	-1	0	578.630	2.587	1	30		KFEFRM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCCCSc2nn[nH]n2)C(=O)[O-])c(F)c1	ZINC000004812232	561695397	/nfs/dbraw/zinc/69/53/97/561695397.db2.gz	VZYWXVNPFBVQHB-HSZRJFAPSA-N	-1	0	592.657	2.978	1	30		KFEFRM
CC1=NN(c2nc(N)nc(C(C#N)=C([O-])c3cc4c(cc3Cl)Sc3nccn3S4(=O)=O)n2)C(C)(C)C1	ZINC000005544379	561696656	/nfs/dbraw/zinc/69/66/56/561696656.db2.gz	WDMGOZATLXAKQR-LBPRGKRZSA-N	-1	0	544.022	2.860	1	30		KFEFRM
O=C(NCCc1ccc(Br)cc1)[C@H](CC#Cc1ccc(F)cc1F)NC[P@](=O)([O-])O	ZINC000013779393	561728741	/nfs/dbraw/zinc/72/87/41/561728741.db2.gz	HBVPPCWYEOLLHL-IBGZPJMESA-N	-1	0	501.264	2.921	1	30		KFEFRM
COC(=O)c1[n-]c2c(c1C(=O)OC)[C@]13C[C@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O	ZINC000014286053	561739141	/nfs/dbraw/zinc/73/91/41/561739141.db2.gz	NQMNJEHZYFAWIT-BIXPNRAVSA-N	-1	0	535.509	2.589	1	30		KFEFRM
Cc1cc(O)c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@@]12O[C@@H](C)[C@@]4(O)[C@@]31C(=C([O-])c1c(O)cccc12)C(=O)C[C@@]4(C)O	ZINC000014299522	561739491	/nfs/dbraw/zinc/73/94/91/561739491.db2.gz	PLVJCDOGVLFKEZ-HNPJFJHRSA-N	-1	0	568.534	2.978	1	30		KFEFRM
O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1[O-]	ZINC000017466170	561755299	/nfs/dbraw/zinc/75/52/99/561755299.db2.gz	TTZKUJBTFDDKQH-UFFVCSGVSA-N	-1	0	534.403	2.949	1	30		KFEFRM
COc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N[C@@H](CC#Cc3ccccc3)C(=O)[O-])s2)cc1	ZINC000026006690	561765599	/nfs/dbraw/zinc/76/55/99/561765599.db2.gz	PSKXAYSNQRZKIG-IBGZPJMESA-N	-1	0	505.595	2.763	1	30		KFEFRM
COc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N[C@H](CC#Cc3ccccc3)C(=O)[O-])s2)cc1	ZINC000026006697	561765637	/nfs/dbraw/zinc/76/56/37/561765637.db2.gz	PSKXAYSNQRZKIG-LJQANCHMSA-N	-1	0	505.595	2.763	1	30		KFEFRM
COc1ccc(S(=O)(=O)c2csc(S(=O)(=O)N[C@@H](CC#Cc3ccccc3)C(=O)[O-])c2)cc1	ZINC000026012600	561765996	/nfs/dbraw/zinc/76/59/96/561765996.db2.gz	WUKUJFFVJZRRNH-FQEVSTJZSA-N	-1	0	505.595	2.763	1	30		KFEFRM
COc1ccc(S(=O)(=O)c2csc(S(=O)(=O)N[C@H](CC#Cc3ccccc3)C(=O)[O-])c2)cc1	ZINC000026012607	561766024	/nfs/dbraw/zinc/76/60/24/561766024.db2.gz	WUKUJFFVJZRRNH-HXUWFJFHSA-N	-1	0	505.595	2.763	1	30		KFEFRM
Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(-c5ccncc5)cs4)CC[C@H]23)cs1	ZINC000026143673	561766913	/nfs/dbraw/zinc/76/69/13/561766913.db2.gz	RCACPOYCCTVWLX-VFHDWYCOSA-N	-1	0	589.656	2.512	1	30		KFEFRM
Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(-c5cccnc5)cs4)CC[C@H]23)cs1	ZINC000026157486	561768305	/nfs/dbraw/zinc/76/83/05/561768305.db2.gz	MIACIQZQNWBOFO-VFHDWYCOSA-N	-1	0	589.656	2.512	1	30		KFEFRM
Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(-c5ccccn5)cs4)CC[C@H]23)cs1	ZINC000026157492	561768320	/nfs/dbraw/zinc/76/83/20/561768320.db2.gz	RXRFXBOJPVPTBS-VFHDWYCOSA-N	-1	0	589.656	2.512	1	30		KFEFRM
Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5ccc([N+](=O)[O-])cc5s4)CC[C@H]23)cs1	ZINC000026159578	561768478	/nfs/dbraw/zinc/76/84/78/561768478.db2.gz	LWYCPMWYGGYLEV-AMKDWKORSA-N	-1	0	607.627	2.511	1	30		KFEFRM
C[C@@H](C(=O)N[C@H](C=O)CC(=O)[O-])n1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O	ZINC000026268562	561776682	/nfs/dbraw/zinc/77/66/82/561776682.db2.gz	VBRJYHAHWQEBPG-UGKGYDQZSA-N	-1	0	503.555	2.730	1	30		KFEFRM
C[C@H](C(=O)N[C@H](C=O)CC(=O)[O-])n1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O	ZINC000026268568	561776680	/nfs/dbraw/zinc/77/66/80/561776680.db2.gz	VBRJYHAHWQEBPG-KNQAVFIVSA-N	-1	0	503.555	2.730	1	30		KFEFRM
CC[C@H](C)CC(=O)[N-]S(=O)(=O)CC(=O)N[C@@]1(C(=O)OCc2ccccc2)[C@@H](OC(=O)C[C@@H](C)CC)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21	ZINC000026376547	561782189	/nfs/dbraw/zinc/78/21/89/561782189.db2.gz	XNOOQRSYDRYCGC-WNNFODHDSA-N	-1	0	662.806	2.606	1	30		KFEFRM
COCCOCCOCCOCCOC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)c1ccc(C#C/C=C/c2ccc([N+](=O)[O-])c([O-])c2)cc1	ZINC000026383010	561783708	/nfs/dbraw/zinc/78/37/08/561783708.db2.gz	PENWJSPZCLPLJY-HLZMXQRRSA-N	-1	0	670.716	2.644	1	30		KFEFRM
O=C([O-])CCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO	ZINC000026386424	561784628	/nfs/dbraw/zinc/78/46/28/561784628.db2.gz	JJZXSGSWLVQWHL-GGAORHGYSA-N	-1	0	581.110	2.727	1	30		KFEFRM
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=[NH+]CC(=O)[O-])[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(=O)[O-])cc1	ZINC000026393549	561786220	/nfs/dbraw/zinc/78/62/20/561786220.db2.gz	QFXPVNGZVLYJEY-GOTSBHOMSA-N	-1	0	581.647	2.902	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000026566758	561797187	/nfs/dbraw/zinc/79/71/87/561797187.db2.gz	PBVKFOOBYZQCOG-WFOJCWADSA-N	-1	0	610.752	2.544	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000026567843	561797507	/nfs/dbraw/zinc/79/75/07/561797507.db2.gz	VIPSTOFSCYQRRG-QEFODHGGSA-N	-1	0	677.799	2.963	1	30		KFEFRM
CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1c(F)c(F)cc(F)c1F	ZINC000026649425	561808061	/nfs/dbraw/zinc/80/80/61/561808061.db2.gz	AWSNOGJUHYLCCA-YWZLYKJASA-N	-1	0	609.451	2.949	1	30		KFEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NCCCC)C(=O)[O-])cc1	ZINC000026982841	561831444	/nfs/dbraw/zinc/83/14/44/561831444.db2.gz	NJHOYILDPVOZTP-RUZDIDTESA-N	-1	0	531.613	2.751	1	30		KFEFRM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1C(=O)OC)C(=O)NO	ZINC000026994625	561833006	/nfs/dbraw/zinc/83/30/06/561833006.db2.gz	WBTHKLMTSOWADI-FSSWDIPSSA-N	-1	0	529.659	2.823	1	30		KFEFRM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccc(C(=O)OC)cc1)C(=O)NO	ZINC000026994631	561832901	/nfs/dbraw/zinc/83/29/01/561832901.db2.gz	ARYCNDSONFIACT-VJBWXMMDSA-N	-1	0	529.659	2.823	1	30		KFEFRM
CO/N=C(\CSC[C@H](C(=O)NO)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)c1ccccc1	ZINC000027078962	561834584	/nfs/dbraw/zinc/83/45/84/561834584.db2.gz	IXVYIEAWYBKISS-NLYMVMGLSA-N	-1	0	562.692	2.964	1	30		KFEFRM
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSC/C(=N\O)c1ccccc1)C(=O)NO	ZINC000027078970	561834651	/nfs/dbraw/zinc/83/46/51/561834651.db2.gz	YEXZAEUEIDKJBS-AXPLABKQSA-N	-1	0	548.665	2.791	1	30		KFEFRM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(=O)c1ccccc1)C(=O)NO	ZINC000027079021	561834664	/nfs/dbraw/zinc/83/46/64/561834664.db2.gz	BJKPLGBHQFGDAZ-VJBWXMMDSA-N	-1	0	513.660	2.860	1	30		KFEFRM
CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl	ZINC000027093666	561837715	/nfs/dbraw/zinc/83/77/15/561837715.db2.gz	JUNILPPLMPRAMQ-HKBOAZHASA-N	-1	0	601.166	2.702	1	30		KFEFRM
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl	ZINC000027093673	561837737	/nfs/dbraw/zinc/83/77/37/561837737.db2.gz	JUNILPPLMPRAMQ-ACRUOGEOSA-N	-1	0	601.166	2.702	1	30		KFEFRM
CC(C)[C@H](NC(=O)COc1cccc2ccccc21)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccc(C#N)cc1	ZINC000027186023	561842524	/nfs/dbraw/zinc/84/25/24/561842524.db2.gz	VJZJPQIGAMXWOX-FIPFOOKPSA-N	-1	0	531.565	2.839	1	30		KFEFRM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCCSc2nn[nH]n2)C(=O)[O-])c(F)c1	ZINC000027300923	561848972	/nfs/dbraw/zinc/84/89/72/561848972.db2.gz	VZYWXVNPFBVQHB-QHCPKHFHSA-N	-1	0	592.657	2.978	1	30		KFEFRM
CC[C@@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc4cc(OC)ccc4c3)cs2)[C@H](O)[C@@H]1O	ZINC000027304616	561849381	/nfs/dbraw/zinc/84/93/81/561849381.db2.gz	WCVCPXUETPTILF-FSVKMABTSA-N	-1	0	565.670	2.725	1	30		KFEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc4cc(OC)ccc4c3)cs2)[C@H](O)[C@@H]1O	ZINC000027304622	561849384	/nfs/dbraw/zinc/84/93/84/561849384.db2.gz	WCVCPXUETPTILF-WVMJGFSNSA-N	-1	0	565.670	2.725	1	30		KFEFRM
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(C)(=O)=O)cc1)C(C)C)C(=O)c1nc2ccccc2o1	ZINC000027322943	561853016	/nfs/dbraw/zinc/85/30/16/561853016.db2.gz	SHSSSYXDECJLLL-HVCNVCAESA-N	-1	0	639.731	2.861	1	30		KFEFRM
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(=O)[O-])C(C)C)C(C)C	ZINC000027329799	561854515	/nfs/dbraw/zinc/85/45/15/561854515.db2.gz	URHRYXMPBLWUFT-RYDNSKGNSA-N	-1	0	680.799	2.986	1	30		KFEFRM
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)[O-]	ZINC000027518619	561862476	/nfs/dbraw/zinc/86/24/76/561862476.db2.gz	UFWPUFCJAQLQPT-FDFHNCONSA-N	-1	0	529.659	2.739	1	30		KFEFRM
NS(=O)(=O)c1cc(S(N)(=O)=O)c([N-]C(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1Cl	ZINC000027521687	561864176	/nfs/dbraw/zinc/86/41/76/561864176.db2.gz	DYYRJDJMPDUTHO-UHFFFAOYSA-N	-1	0	514.237	2.620	1	30		KFEFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H]([N-]C(=O)C(F)(F)F)C[C@@H](C)O1	ZINC000027548574	561867481	/nfs/dbraw/zinc/86/74/81/561867481.db2.gz	MZPVBBDFQRWCAK-LYXXURBMSA-N	-1	0	605.518	2.860	1	30		KFEFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)C[C@@H](C)O1	ZINC000027548581	561867507	/nfs/dbraw/zinc/86/75/07/561867507.db2.gz	MZPVBBDFQRWCAK-VMQKWGEKSA-N	-1	0	605.518	2.860	1	30		KFEFRM
CC(C)[C@@H](NC(=O)CN1CC[C@H](NC(=O)c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O)C(=O)C(F)(F)F	ZINC000027862340	561887292	/nfs/dbraw/zinc/88/72/92/561887292.db2.gz	ABGDYPPXYFMNSQ-PZJWPPBQSA-N	-1	0	631.029	2.636	1	30		KFEFRM
CC(C)[C@H](NC(=O)CN1CC[C@H](NC(=O)c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O)C(=O)C(F)(F)F	ZINC000027862347	561887296	/nfs/dbraw/zinc/88/72/96/561887296.db2.gz	ABGDYPPXYFMNSQ-FPOVZHCZSA-N	-1	0	631.029	2.636	1	30		KFEFRM
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](C#N)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000027979936	561891609	/nfs/dbraw/zinc/89/16/09/561891609.db2.gz	FBZCAKIEGLXVBD-VFFRCKCKSA-N	-1	0	689.814	2.817	1	30		KFEFRM
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@H](C#N)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000027979943	561891622	/nfs/dbraw/zinc/89/16/22/561891622.db2.gz	FBZCAKIEGLXVBD-IIZANFQQSA-N	-1	0	689.814	2.817	1	30		KFEFRM
N#C[C@H](N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	ZINC000027982923	561891907	/nfs/dbraw/zinc/89/19/07/561891907.db2.gz	ZWYLMMDJESRZSO-DZUOILHNSA-N	-1	0	610.671	2.543	1	30		KFEFRM
N#C[C@@H](N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	ZINC000027990370	561892976	/nfs/dbraw/zinc/89/29/76/561892976.db2.gz	ZWYLMMDJESRZSO-XFTNXAEASA-N	-1	0	610.671	2.543	1	30		KFEFRM
N#C[C@H](N[C@H](CC(=O)N[C@H](Cc1ccccc1)C(N)=O)C(=O)[O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	ZINC000027992643	561893333	/nfs/dbraw/zinc/89/33/33/561893333.db2.gz	WSOLHUNINFVSHC-AUAHOFGGSA-N	-1	0	610.671	2.543	1	30		KFEFRM
N#C[C@H](N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	ZINC000027992650	561893284	/nfs/dbraw/zinc/89/32/84/561893284.db2.gz	WSOLHUNINFVSHC-FKWFRFQNSA-N	-1	0	610.671	2.543	1	30		KFEFRM
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(-c2ncccn2)nc1OCC#CCO	ZINC000028099977	561901405	/nfs/dbraw/zinc/90/14/05/561901405.db2.gz	RYBRUNGCKRSHAC-UHFFFAOYSA-N	-1	0	534.554	2.613	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000028101100	561901530	/nfs/dbraw/zinc/90/15/30/561901530.db2.gz	OCBNGZLUZDGZCF-SSPMZZGBSA-N	-1	0	647.773	2.954	1	30		KFEFRM
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028231048	561909130	/nfs/dbraw/zinc/90/91/30/561909130.db2.gz	MIZMTOBUXKAOTL-LIPGYBTOSA-N	-1	0	502.633	2.939	1	30		KFEFRM
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](C)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028231052	561909158	/nfs/dbraw/zinc/90/91/58/561909158.db2.gz	MIZMTOBUXKAOTL-BSXOAJBOSA-N	-1	0	502.633	2.939	1	30		KFEFRM
CC[C@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)[O-])C(C)C)C(C)C	ZINC000028364114	561917215	/nfs/dbraw/zinc/91/72/15/561917215.db2.gz	URHRYXMPBLWUFT-KPXLRXGRSA-N	-1	0	680.799	2.986	1	30		KFEFRM
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)[O-])C(C)C)C(C)C	ZINC000028364121	561917240	/nfs/dbraw/zinc/91/72/40/561917240.db2.gz	URHRYXMPBLWUFT-WFZWGZKUSA-N	-1	0	680.799	2.986	1	30		KFEFRM
CC[C@H](C=O)NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)[O-])C(C)C)C(C)C	ZINC000028364129	561917199	/nfs/dbraw/zinc/91/71/99/561917199.db2.gz	URHRYXMPBLWUFT-XHJNGUNVSA-N	-1	0	680.799	2.986	1	30		KFEFRM
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)[O-])C(C)C)C(C)C	ZINC000028364135	561917243	/nfs/dbraw/zinc/91/72/43/561917243.db2.gz	URHRYXMPBLWUFT-REVPOIANSA-N	-1	0	680.799	2.986	1	30		KFEFRM
C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n[nH]2)[C@@]2(C)C(=O)[C@](CCC(=O)[O-])(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000028642761	561943852	/nfs/dbraw/zinc/94/38/52/561943852.db2.gz	WLHAHMBFOWBEAT-OJPVABDKSA-N	-1	0	508.641	2.840	1	30		KFEFRM
C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n[nH]2)[C@@]2(C)C(=O)[C@](CCC(=O)[O-])(CC[C@@H]2C)[C@@H](C)[C@@H]1O	ZINC000028642763	561943860	/nfs/dbraw/zinc/94/38/60/561943860.db2.gz	WLHAHMBFOWBEAT-DCNKWMSNSA-N	-1	0	508.641	2.840	1	30		KFEFRM
CCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c(O)cc1C3=O	ZINC000028762595	561958464	/nfs/dbraw/zinc/95/84/64/561958464.db2.gz	KWQPUWOZNMLMEM-LODFRUGASA-N	-1	0	591.598	2.883	1	30		KFEFRM
Cn1cncc1CN1C[C@@H](N(Cc2cccc(C(=O)[O-])n2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815189	561962216	/nfs/dbraw/zinc/96/22/16/561962216.db2.gz	WEKDFITYBCAWSW-QFIPXVFZSA-N	-1	0	543.609	2.602	1	30		KFEFRM
Cn1cncc1CN1C[C@H](N(Cc2cccc(C(=O)[O-])n2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815191	561962266	/nfs/dbraw/zinc/96/22/66/561962266.db2.gz	WEKDFITYBCAWSW-JOCHJYFZSA-N	-1	0	543.609	2.602	1	30		KFEFRM
Cn1cnc(S(=O)(=O)N(Cc2ccc(C(=O)[O-])cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1	ZINC000028815334	561962385	/nfs/dbraw/zinc/96/23/85/561962385.db2.gz	FQPVEMPAVWJDIH-QHCPKHFHSA-N	-1	0	545.625	2.546	1	30		KFEFRM
Cn1cnc(S(=O)(=O)N(Cc2ccc(C(=O)[O-])cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1	ZINC000028815336	561962413	/nfs/dbraw/zinc/96/24/13/561962413.db2.gz	FQPVEMPAVWJDIH-HSZRJFAPSA-N	-1	0	545.625	2.546	1	30		KFEFRM
COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(C(=O)[O-])o2)CC1	ZINC000028815719	561963254	/nfs/dbraw/zinc/96/32/54/561963254.db2.gz	FBMNOPPJPRQQOT-QFIPXVFZSA-N	-1	0	596.666	2.684	1	30		KFEFRM
COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(C(=O)[O-])o2)CC1	ZINC000028815721	561963218	/nfs/dbraw/zinc/96/32/18/561963218.db2.gz	FBMNOPPJPRQQOT-JOCHJYFZSA-N	-1	0	596.666	2.684	1	30		KFEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)Oc2ccccc2C=NCCc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000028968163	561985469	/nfs/dbraw/zinc/98/54/69/561985469.db2.gz	FDXSNYPINBZISE-PCLIKHOPSA-N	-1	0	501.586	2.986	1	30		KFEFRM
N#Cc1ccccc1N1CCN(c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)[O-])cc2)CC1	ZINC000028978685	561987944	/nfs/dbraw/zinc/98/79/44/561987944.db2.gz	ALXNISHJJRZATF-YTMVLYRLSA-N	-1	0	587.702	2.850	1	30		KFEFRM
N#Cc1ccc(N2CCN(c3ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccccc4)C(=O)[O-])cc3)CC2)cc1	ZINC000028978690	561987939	/nfs/dbraw/zinc/98/79/39/561987939.db2.gz	POPRDNSEBXLJLF-VMPREFPWSA-N	-1	0	587.702	2.850	1	30		KFEFRM
N#Cc1cccc(C#N)c1N1CCN(c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)[O-])cc2)CC1	ZINC000028978697	561987963	/nfs/dbraw/zinc/98/79/63/561987963.db2.gz	LTYMJLTXGNXFIQ-VMPREFPWSA-N	-1	0	612.712	2.722	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccccn3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[O-]	ZINC000029047164	561993167	/nfs/dbraw/zinc/99/31/67/561993167.db2.gz	WBANDIOOGRDCOS-KNPMETOLSA-N	-1	0	593.685	2.711	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c1ccccc1)C(C)C)C(=O)[O-]	ZINC000029389087	562016868	/nfs/dbraw/zinc/01/68/68/562016868.db2.gz	CYOTVXRLEDIZJD-SSPMZZGBSA-N	-1	0	641.725	2.747	1	30		KFEFRM
N#CCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)[O-])cc1	ZINC000029394830	562018251	/nfs/dbraw/zinc/01/82/51/562018251.db2.gz	UAWIVFLVAQKETC-PMACEKPBSA-N	-1	0	526.398	2.861	1	30		KFEFRM
C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c([O-])c(/C(C)=N/OC)c(=O)oc3c2C)OC(CC)(CC)[C@@H]1OC	ZINC000029412630	562022097	/nfs/dbraw/zinc/02/20/97/562022097.db2.gz	MDQYGZGMCNPKNK-DFZUUQEWSA-N	-1	0	562.572	2.507	1	30		KFEFRM
C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c([O-])c(C(C)=NOC)c(=O)oc3c2C)OC2(CCCCC2)[C@@H]1OC	ZINC000029413408	562022307	/nfs/dbraw/zinc/02/23/07/562022307.db2.gz	FQPJHOFHTZIPIE-VJFLRXNZSA-N	-1	0	574.583	2.651	1	30		KFEFRM
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)NO)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	ZINC000029469350	562025173	/nfs/dbraw/zinc/02/51/73/562025173.db2.gz	CZPBHHMZRGWJBR-ZEQRLZLVSA-N	-1	0	614.696	2.739	1	30		KFEFRM
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)NO)c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	ZINC000029483511	562027854	/nfs/dbraw/zinc/02/78/54/562027854.db2.gz	ADDVARAEASKHJS-ZEQRLZLVSA-N	-1	0	614.696	2.739	1	30		KFEFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000029552327	562031330	/nfs/dbraw/zinc/03/13/30/562031330.db2.gz	SPFMBHDFKNTCDY-GQZHKIKZSA-N	-1	0	605.518	2.859	1	30		KFEFRM
Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(C(=O)OCc5ccccc5)cs4)CC[C@H]23)cs1	ZINC000029569714	562035307	/nfs/dbraw/zinc/03/53/07/562035307.db2.gz	QMKBTJSZWBRNHU-TYEADUERSA-N	-1	0	646.704	2.807	1	30		KFEFRM
Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5ccccc5s4)CC[C@H]23)cs1	ZINC000029569925	562035451	/nfs/dbraw/zinc/03/54/51/562035451.db2.gz	JLGHDAMLYAXUHN-AMKDWKORSA-N	-1	0	562.630	2.603	1	30		KFEFRM
Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4snc5ccccc54)CC[C@H]23)cs1	ZINC000029570836	562035631	/nfs/dbraw/zinc/03/56/31/562035631.db2.gz	RJRDJDXYWLJAMQ-GNZHQWGYSA-N	-1	0	562.630	2.603	1	30		KFEFRM
N#Cc1ccc(N2CCN(c3ccc(S(=O)(=O)[C@@H](CCN4C(=O)c5ccccc5C4=O)C(=O)[O-])cc3)CC2)cc1	ZINC000034801827	562041445	/nfs/dbraw/zinc/04/14/45/562041445.db2.gz	QRNDNIUBUODBRF-SANMLTNESA-N	-1	0	558.616	2.798	1	30		KFEFRM
N#Cc1ccc(N2CCN(c3ccc(S(=O)(=O)[C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)[O-])cc3)CC2)cc1	ZINC000034801828	562041477	/nfs/dbraw/zinc/04/14/77/562041477.db2.gz	QRNDNIUBUODBRF-AREMUKBSSA-N	-1	0	558.616	2.798	1	30		KFEFRM
N#Cc1ccc(S(=O)(=O)N[C@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1	ZINC000036088405	562046157	/nfs/dbraw/zinc/04/61/57/562046157.db2.gz	LHNRAAYRUDNQKX-PKTZIBPZSA-N	-1	0	535.607	2.588	1	30		KFEFRM
N#Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1	ZINC000036088408	562046168	/nfs/dbraw/zinc/04/61/68/562046168.db2.gz	LHNRAAYRUDNQKX-GOTSBHOMSA-N	-1	0	535.607	2.588	1	30		KFEFRM
N#Cc1ccc(S(=O)(=O)N[C@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1	ZINC000036088411	562046155	/nfs/dbraw/zinc/04/61/55/562046155.db2.gz	LHNRAAYRUDNQKX-DHIUTWEWSA-N	-1	0	535.607	2.588	1	30		KFEFRM
N#Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1	ZINC000036088414	562046165	/nfs/dbraw/zinc/04/61/65/562046165.db2.gz	LHNRAAYRUDNQKX-XZOQPEGZSA-N	-1	0	535.607	2.588	1	30		KFEFRM
Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2C#N)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O	ZINC000036088731	562046523	/nfs/dbraw/zinc/04/65/23/562046523.db2.gz	LJRAKLSXCQYRJD-UPVQGACJSA-N	-1	0	549.634	2.896	1	30		KFEFRM
N#Cc1ccccc1S(=O)(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)[N-]S2(=O)=O)cc1)c1nc2ccccc2[nH]1	ZINC000036088766	562046538	/nfs/dbraw/zinc/04/65/38/562046538.db2.gz	MPZYBWIJDLDGEE-GMAHTHKFSA-N	-1	0	535.607	2.588	1	30		KFEFRM
N#Cc1ccccc1S(=O)(=O)N[C@H](Cc1ccc([C@@H]2CC(=O)[N-]S2(=O)=O)cc1)c1nc2ccccc2[nH]1	ZINC000036088769	562046519	/nfs/dbraw/zinc/04/65/19/562046519.db2.gz	MPZYBWIJDLDGEE-GGAORHGYSA-N	-1	0	535.607	2.588	1	30		KFEFRM
N#Cc1ccccc1S(=O)(=O)N[C@@H](Cc1ccc([C@H]2CC(=O)[N-]S2(=O)=O)cc1)c1nc2ccccc2[nH]1	ZINC000036088773	562046522	/nfs/dbraw/zinc/04/65/22/562046522.db2.gz	MPZYBWIJDLDGEE-JTHBVZDNSA-N	-1	0	535.607	2.588	1	30		KFEFRM
N#Cc1ccccc1S(=O)(=O)N[C@H](Cc1ccc([C@H]2CC(=O)[N-]S2(=O)=O)cc1)c1nc2ccccc2[nH]1	ZINC000036088775	562046543	/nfs/dbraw/zinc/04/65/43/562046543.db2.gz	MPZYBWIJDLDGEE-FYYLOGMGSA-N	-1	0	535.607	2.588	1	30		KFEFRM
CC(C)[C@H]([N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	ZINC000036241845	562052118	/nfs/dbraw/zinc/05/21/18/562052118.db2.gz	AKJRRLFLBSQGQZ-POJUEXTFSA-N	-1	0	595.509	2.948	1	30		KFEFRM
CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C)C(=O)C(F)(F)F	ZINC000036241849	562052142	/nfs/dbraw/zinc/05/21/42/562052142.db2.gz	AKJRRLFLBSQGQZ-HKJPBSJPSA-N	-1	0	595.509	2.948	1	30		KFEFRM
CC(C)[C@H]([N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	ZINC000036241851	562052156	/nfs/dbraw/zinc/05/21/56/562052156.db2.gz	AKJRRLFLBSQGQZ-YKJXYISPSA-N	-1	0	595.509	2.948	1	30		KFEFRM
CC(C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]([N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C)C(=O)C(F)(F)F	ZINC000036241853	562052107	/nfs/dbraw/zinc/05/21/07/562052107.db2.gz	AKJRRLFLBSQGQZ-LWNYNHHKSA-N	-1	0	595.509	2.948	1	30		KFEFRM
Cc1ccc(NC(=O)CN2C(=O)NC(=Cc3cccn3-c3ccc(C(=O)[N-]S(C)(=O)=O)cc3)C2=O)cc1	ZINC000036380244	562059777	/nfs/dbraw/zinc/05/97/77/562059777.db2.gz	DFTNMKCTLONCBL-STZFKDTASA-N	-1	0	521.555	2.581	1	30		KFEFRM
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N=S(=O)([O-])c3ccc(Cl)s3)C[C@@H]2C)nc1C	ZINC000038228800	562070631	/nfs/dbraw/zinc/07/06/31/562070631.db2.gz	CSJGQSBCSQFHSP-LBPRGKRZSA-N	-1	0	512.013	2.967	1	30		KFEFRM
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N=S(=O)([O-])c3ccc(Cl)s3)C[C@H]2C)nc1C	ZINC000038228802	562070654	/nfs/dbraw/zinc/07/06/54/562070654.db2.gz	CSJGQSBCSQFHSP-GFCCVEGCSA-N	-1	0	512.013	2.967	1	30		KFEFRM
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N=S(=O)([O-])c3ccccc3)CC2)nc1C(F)(F)F	ZINC000038246507	562070638	/nfs/dbraw/zinc/07/06/38/562070638.db2.gz	RVOZZBFXTUFWAQ-UHFFFAOYSA-N	-1	0	511.482	2.574	1	30		KFEFRM
C=CCOC(=O)N[C@H]1c2cc(OCOCCOC)ccc2N(C(=O)c2ccccc2)[C@@H](CC(=O)[O-])[C@@H]1O	ZINC000040408156	562075074	/nfs/dbraw/zinc/07/50/74/562075074.db2.gz	DNPRTPSKGAQMRC-XWGVYQGASA-N	-1	0	514.531	2.504	1	30		KFEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(F)cc4F)CC3)nc21	ZINC000040566185	562078019	/nfs/dbraw/zinc/07/80/19/562078019.db2.gz	JOOPUNYQLQFDEE-ZTKZIYFRSA-N	-1	0	503.481	2.705	1	30		KFEFRM
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(N3CCC3)C(=C[C@@H](C)C[C@H](OC)/C(=N/[O-])[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000042806331	562089503	/nfs/dbraw/zinc/08/95/03/562089503.db2.gz	CTLKMQDBMKOTAF-UEWHUCHOSA-N	-1	0	598.697	2.937	1	30		KFEFRM
N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)NCC(=O)[O-])cc23)nc1N	ZINC000043201675	562646888	/nfs/dbraw/zinc/64/68/88/562646888.db2.gz	GLINRRWQUGILKI-UHFFFAOYSA-N	-1	0	546.400	2.952	1	30		KFEFRM
CN1[C@@H]2[C@H](C(=O)[O-])C[C@H]1[C@H](C#N)N1[C@@H](CO)C3=C(C[C@@H]21)C(=O)C(SC(C)(C)C)=C(SC(C)(C)C)C3=O	ZINC000043693262	562650812	/nfs/dbraw/zinc/65/08/12/562650812.db2.gz	BSNDAARHAQUWCL-QMFOTSBISA-N	-1	0	533.716	2.824	1	30		KFEFRM
CN1[C@@H]2[C@H](C(=O)[O-])C[C@H]1[C@@H](C#N)N1[C@@H](CO)C3=C(C[C@@H]21)C(=O)C(SC(C)(C)C)=C(SC(C)(C)C)C3=O	ZINC000043693264	562650809	/nfs/dbraw/zinc/65/08/09/562650809.db2.gz	BSNDAARHAQUWCL-IYUJOENBSA-N	-1	0	533.716	2.824	1	30		KFEFRM
CCCCCCCCCCCC(=O)N[C@@H]1CCCC[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(N)=O	ZINC000043989800	562651354	/nfs/dbraw/zinc/65/13/54/562651354.db2.gz	DLJRWRPAXJPDBY-AFXVXQJMSA-N	-1	0	554.729	2.691	1	30		KFEFRM
CCCCCCCCCCCC(=O)N[C@H]1CCCC[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(N)=O	ZINC000043989803	562651360	/nfs/dbraw/zinc/65/13/60/562651360.db2.gz	DLJRWRPAXJPDBY-GPJHCHHRSA-N	-1	0	554.729	2.691	1	30		KFEFRM
CCCCCCCCCCCC(=O)N[C@@H]1CCCC[C@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(N)=O	ZINC000043989808	562651365	/nfs/dbraw/zinc/65/13/65/562651365.db2.gz	DLJRWRPAXJPDBY-WBADGQHESA-N	-1	0	554.729	2.691	1	30		KFEFRM
CCCCCCCCCCCC(=O)N[C@H]1CCCC[C@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(N)=O	ZINC000043989812	562651355	/nfs/dbraw/zinc/65/13/55/562651355.db2.gz	DLJRWRPAXJPDBY-MYDTUXCISA-N	-1	0	554.729	2.691	1	30		KFEFRM
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/c2ccccc2)O[C@H]1Oc1ccc(C(=O)/C=C/c2ccc(O)cc2)c([O-])c1O	ZINC000044386803	562655980	/nfs/dbraw/zinc/65/59/80/562655980.db2.gz	SBEYXFRVWXXGPA-KHVJMIKNSA-N	-1	0	606.580	2.713	1	30		KFEFRM
Cn1nnnc1S(=O)(=O)c1c[nH]c2cccc(OCC(=O)[N-]S(=O)(=O)c3cc(Cl)c(Cl)s3)c21	ZINC000044404679	562656511	/nfs/dbraw/zinc/65/65/11/562656511.db2.gz	ZRMGADVZTBFRNI-UHFFFAOYSA-N	-1	0	551.415	2.617	1	30		KFEFRM
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)OC)[C@@H](CO)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049590171	562664912	/nfs/dbraw/zinc/66/49/12/562664912.db2.gz	BEFDPOCPDLDYNC-ULVCARPJSA-N	-1	0	690.783	2.880	1	30		KFEFRM
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C[NH3+])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049615964	562666707	/nfs/dbraw/zinc/66/67/07/562666707.db2.gz	LYIUPABXEMMVRX-KLNZUXGYSA-N	-1	0	675.772	2.758	1	30		KFEFRM
CCCCC=C(Cl)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000049626479	562667194	/nfs/dbraw/zinc/66/71/94/562667194.db2.gz	XKLLMEMCOLZHHP-MYZZOLEISA-N	-1	0	531.005	2.891	1	30		KFEFRM
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([O-])c(/C(C)=N/OCCN4CCOCC4)c(=O)oc3c2C)OC1(C)C	ZINC000049654426	562668080	/nfs/dbraw/zinc/66/80/80/562668080.db2.gz	YVQCXXUFXZFBFU-BKIPLYLXSA-N	-1	0	643.690	2.632	1	30		KFEFRM
COc1cc(C(C)=O)cc(C2=C(OC)C(=O)C(=C3C=C(C(C)=O)C=C(OC)C3=O)C(=O)C2C(C)=O)c1[O-]	ZINC000049708289	562670887	/nfs/dbraw/zinc/67/08/87/562670887.db2.gz	QWTUECRHPGNRSX-OQKWZONESA-N	-1	0	508.479	2.870	1	30		KFEFRM
N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCOCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049746448	562674437	/nfs/dbraw/zinc/67/44/37/562674437.db2.gz	VLSKTGIWTDJHAN-ICTDUYRTSA-N	-1	0	701.589	2.788	1	30		KFEFRM
N#Cc1cccc(S(=O)(=O)N2C[C@H](n3cncn3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049763229	562676901	/nfs/dbraw/zinc/67/69/01/562676901.db2.gz	SRARTUKACIVLMP-YNJKOYDBSA-N	-1	0	683.534	2.920	1	30		KFEFRM
C=CC(=O)NCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](SCCCCCCCCCCCC)(C(=O)[O-])C[C@@H]1O	ZINC000049777485	562680071	/nfs/dbraw/zinc/68/00/71/562680071.db2.gz	GKSJPGAXWXUBMN-MEMBIARRSA-N	-1	0	618.834	2.633	1	30		KFEFRM
CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000049780408	562681722	/nfs/dbraw/zinc/68/17/22/562681722.db2.gz	HSVXOBPWZDLGOD-KCHLEUMXSA-N	-1	0	623.755	2.936	1	30		KFEFRM
C=C(C)[C@@H](O)Cc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)ccc1O	ZINC000049781485	562683091	/nfs/dbraw/zinc/68/30/91/562683091.db2.gz	NXIHCVXNQGOJKR-GDVIQXOZSA-N	-1	0	628.631	2.598	1	30		KFEFRM
C=C(C)[C@H](O)Cc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)ccc1O	ZINC000049781486	562683072	/nfs/dbraw/zinc/68/30/72/562683072.db2.gz	NXIHCVXNQGOJKR-FGGVPMAGSA-N	-1	0	628.631	2.598	1	30		KFEFRM
CCCCCCCCOc1ccc(NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1	ZINC000049799772	562685404	/nfs/dbraw/zinc/68/54/04/562685404.db2.gz	PDDRNRSSPNPQMV-BOHKKHJHSA-N	-1	0	672.728	2.607	1	30		KFEFRM
CCCCCCCCOc1ccc(NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1	ZINC000049799773	562685399	/nfs/dbraw/zinc/68/53/99/562685399.db2.gz	PDDRNRSSPNPQMV-NCMSFCBASA-N	-1	0	672.728	2.607	1	30		KFEFRM
CC(C)(C)[C@H](NC(=O)NC1(C(=O)[N-]S(=O)(=O)c2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C	ZINC000049832946	562687319	/nfs/dbraw/zinc/68/73/19/562687319.db2.gz	SGIONBUTYAKORF-HOMAGXEVSA-N	-1	0	714.886	2.571	1	30		KFEFRM
CC(C)(C)[C@H](NC(=O)NC1(C(=O)[N-]S(=O)(=O)c2ccccc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C	ZINC000049832947	562687320	/nfs/dbraw/zinc/68/73/20/562687320.db2.gz	SGIONBUTYAKORF-LRDHLHFSSA-N	-1	0	714.886	2.571	1	30		KFEFRM
C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](/C=C/C/C=C/C=C/C(=O)[O-])OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C	ZINC000049833348	562687723	/nfs/dbraw/zinc/68/77/23/562687723.db2.gz	PSOMSXIQCPHRCJ-SHASYWGFSA-N	-1	0	623.740	2.863	1	30		KFEFRM
C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](C[C@H](/C=C/C/C=C/C=C/C(=O)[O-])OC)O[C@@H]32)O[C@H](C)[C@@H]1C	ZINC000049833349	562687731	/nfs/dbraw/zinc/68/77/31/562687731.db2.gz	PSOMSXIQCPHRCJ-KEMHIJOPSA-N	-1	0	623.740	2.863	1	30		KFEFRM
CC(C)[C@H](NC(=O)C(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1c(F)c(F)cc(F)c1F	ZINC000049836419	562687908	/nfs/dbraw/zinc/68/79/08/562687908.db2.gz	PKFYFLXGNKKTBC-UGZDLDLSSA-N	-1	0	631.404	2.625	1	30		KFEFRM
CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000049841594	562688523	/nfs/dbraw/zinc/68/85/23/562688523.db2.gz	ZKBCCTNZEGYKJE-KCHLEUMXSA-N	-1	0	623.755	2.936	1	30		KFEFRM
COc1cc(S(=O)(=O)NCCc2ccc(S(=O)([O-])=NC(=O)NC3CCC(C)CC3)cc2)ccc1NC(C)=O	ZINC000049878317	562690546	/nfs/dbraw/zinc/69/05/46/562690546.db2.gz	ACXJGFDVHGRMNG-UHFFFAOYSA-N	-1	0	566.702	2.946	1	30		KFEFRM
Cc1c2ccc(NC(=NCC(=O)[O-])Nc3ccc(C#N)cc3)cc2oc(=O)c1CC(=O)NCCNC(=O)CCCC[C@H]1C[C@H]2NC(=O)N[C@H]2S1	ZINC000049926564	562694746	/nfs/dbraw/zinc/69/47/46/562694746.db2.gz	BQLWMNTZCSVYCB-OXVGDENJSA-N	-1	0	702.794	2.595	1	30		KFEFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1	ZINC000058475482	562697970	/nfs/dbraw/zinc/69/79/70/562697970.db2.gz	SPFMBHDFKNTCDY-HODNIHJLSA-N	-1	0	605.518	2.859	1	30		KFEFRM
CCCCCCCCCCCCCCCCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O1	ZINC000058562123	562699316	/nfs/dbraw/zinc/69/93/16/562699316.db2.gz	VITVKBKZRJPNGD-QIPZGUFPSA-N	-1	0	533.703	2.634	1	30		KFEFRM
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000059191599	562701875	/nfs/dbraw/zinc/70/18/75/562701875.db2.gz	NVKWDWTYDRPVNY-NCUPDXGJSA-N	-1	0	584.769	2.864	1	30		KFEFRM
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000059191601	562701838	/nfs/dbraw/zinc/70/18/38/562701838.db2.gz	NVKWDWTYDRPVNY-VZJUQIMDSA-N	-1	0	584.769	2.864	1	30		KFEFRM
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000059191607	562701859	/nfs/dbraw/zinc/70/18/59/562701859.db2.gz	NVKWDWTYDRPVNY-KCJQSDGSSA-N	-1	0	584.769	2.864	1	30		KFEFRM
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000059191610	291757617	/nfs/dbraw/zinc/75/76/17/291757617.db2.gz	NVKWDWTYDRPVNY-JUTOMJJLSA-N	-1	0	584.769	2.864	1	30	biogenic,in-vitro	KFEFRM
CCON=C(N)[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC(F)F)C/C1=N\OCC	ZINC000064548891	562707940	/nfs/dbraw/zinc/70/79/40/562707940.db2.gz	WLNFPTFVXXSJSS-YHCLRWQOSA-N	-1	0	525.484	2.913	1	30		KFEFRM
CCON=C(N)[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC(F)F)C/C1=N\OCC	ZINC000064548892	562707928	/nfs/dbraw/zinc/70/79/28/562707928.db2.gz	WLNFPTFVXXSJSS-LMYONFFLSA-N	-1	0	525.484	2.913	1	30		KFEFRM
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC(F)F)C[C@@H]1C(N)=NOC	ZINC000064549705	562708094	/nfs/dbraw/zinc/70/80/94/562708094.db2.gz	JSUNXDQYFZFLPD-RJTGGRLTSA-N	-1	0	511.457	2.522	1	30		KFEFRM
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC(F)F)C[C@H]1C(N)=NOC	ZINC000064549706	562708120	/nfs/dbraw/zinc/70/81/20/562708120.db2.gz	JSUNXDQYFZFLPD-AFGBJYFZSA-N	-1	0	511.457	2.522	1	30		KFEFRM
CCON=C(N)[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C/C1=N\OCC	ZINC000064560020	562708471	/nfs/dbraw/zinc/70/84/71/562708471.db2.gz	SQGYCYGVWKEDBT-ARRJZKDCSA-N	-1	0	532.479	2.639	1	30		KFEFRM
CCON=C(N)[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C/C1=N\OCC	ZINC000064560022	562708482	/nfs/dbraw/zinc/70/84/82/562708482.db2.gz	SQGYCYGVWKEDBT-IGLYZZPVSA-N	-1	0	532.479	2.639	1	30		KFEFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(CN4C(=O)/C(=N\NC(=S)NO)c5cc(Cl)ccc54)CC3)c(F)cc2c1=O	ZINC000066078317	562710433	/nfs/dbraw/zinc/71/04/33/562710433.db2.gz	YSMDTOOLDITDHO-WMMMYUQOSA-N	-1	0	614.059	2.511	1	30		KFEFRM
CO/N=C1/c2cc(F)ccc2N(CCN2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)CC2)C1=O	ZINC000066099705	562711171	/nfs/dbraw/zinc/71/11/71/562711171.db2.gz	OWGVVCWECGKBOS-SJIPCVTESA-N	-1	0	581.576	2.841	1	30		KFEFRM
CO/N=C1/c2ccccc2N(CN2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)CC2)C1=O	ZINC000066101516	562711375	/nfs/dbraw/zinc/71/13/75/562711375.db2.gz	QNGGONKYXRXUEM-SWKFRHMKSA-N	-1	0	549.559	2.659	1	30		KFEFRM
CO/N=C1/c2cc(F)ccc2N(CN2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)CC2)C1=O	ZINC000066101518	562711380	/nfs/dbraw/zinc/71/13/80/562711380.db2.gz	MSANOABTKOQAAW-VAMRJTSQSA-N	-1	0	567.549	2.798	1	30		KFEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NOC)c5cc(C)ccc54)[C@H](C)C3)c(F)c21	ZINC000066102302	562711431	/nfs/dbraw/zinc/71/14/31/562711431.db2.gz	PHXRCKLWWTTYME-RXOOAQOFSA-N	-1	0	627.674	2.551	1	30		KFEFRM
C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)[N-]S(C)(=O)=O)CCN1S(=O)(=O)Cc1ccccc1	ZINC000066103607	562711571	/nfs/dbraw/zinc/71/15/71/562711571.db2.gz	IGJUZAULTLOTPT-KRWDZBQOSA-N	-1	0	514.069	2.835	1	30		KFEFRM
CO/N=C1/c2ccccc2N(CCN2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)CC2)C1=O	ZINC000066113075	562712164	/nfs/dbraw/zinc/71/21/64/562712164.db2.gz	OTXWKWQUVPKOGD-SXBRIOAWSA-N	-1	0	563.586	2.702	1	30		KFEFRM
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)OCC	ZINC000066123647	562712553	/nfs/dbraw/zinc/71/25/53/562712553.db2.gz	QNLDHWNRVCPNAH-PCCBWWKXSA-N	-1	0	529.675	2.887	1	30		KFEFRM
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)OCC	ZINC000066123649	562712560	/nfs/dbraw/zinc/71/25/60/562712560.db2.gz	QNLDHWNRVCPNAH-PWRODBHTSA-N	-1	0	529.675	2.887	1	30		KFEFRM
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)OCC	ZINC000066123651	562712565	/nfs/dbraw/zinc/71/25/65/562712565.db2.gz	QNLDHWNRVCPNAH-QHAWAJNXSA-N	-1	0	529.675	2.887	1	30		KFEFRM
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)OCC	ZINC000066123653	562712552	/nfs/dbraw/zinc/71/25/52/562712552.db2.gz	QNLDHWNRVCPNAH-NJDAHSKKSA-N	-1	0	529.675	2.887	1	30		KFEFRM
CN(Cc1ccc2cc3c(c(O)c2c1)C([O-])=C1C(=O)[C@]2(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]2C[C@@H]1C3)c1ccccc1	ZINC000071280664	562716539	/nfs/dbraw/zinc/71/65/39/562716539.db2.gz	YZAIKAKHRAENEV-UOSGFGQCSA-N	-1	0	583.641	2.910	1	30		KFEFRM
CNC(=O)Nc1cc(Br)cc(NC(=O)N=S(=O)([O-])c2cc(C)c(CCOC)s2)n1	ZINC000071410826	562720128	/nfs/dbraw/zinc/72/01/28/562720128.db2.gz	OKYOPMCSUZGIPB-UHFFFAOYSA-N	-1	0	506.404	2.869	1	30	in-vitro	KFEFRM
N#Cc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)[N-]C(=O)NC3=O)CC2)cc1	ZINC000072107024	562721140	/nfs/dbraw/zinc/72/11/40/562721140.db2.gz	BRWGFVQABBELKB-UHFFFAOYSA-N	-1	0	523.549	2.760	1	30		KFEFRM
COc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3[N-]S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC	ZINC000072118618	562723571	/nfs/dbraw/zinc/72/35/71/562723571.db2.gz	AMVZKGKPUOJLBR-UHFFFAOYSA-N	-1	0	654.790	2.822	1	30		KFEFRM
COc1c(N2CCN(CN3C(=O)/C(=N\NC(=S)NO)c4cc(Cl)ccc43)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000072122113	562724405	/nfs/dbraw/zinc/72/44/05/562724405.db2.gz	MNDLLIXGQLDGAP-VJKKECPUSA-N	-1	0	658.112	2.908	1	30		KFEFRM
COc1c(N2CCN(CN3C(=O)/C(=N\NC(=S)NO)c4cc(Cl)ccc43)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000072122114	562724419	/nfs/dbraw/zinc/72/44/19/562724419.db2.gz	MNDLLIXGQLDGAP-JWFNPBJQSA-N	-1	0	658.112	2.908	1	30		KFEFRM
CONC(=S)N/N=C1\C(=O)N(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)c2ccc(Cl)cc21	ZINC000072122126	562724406	/nfs/dbraw/zinc/72/44/06/562724406.db2.gz	VZUDSOKWJBSSGQ-QLTSDVKISA-N	-1	0	628.086	2.683	1	30		KFEFRM
CONC(=S)N/N=C1/c2cc(F)ccc2N(CN2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C[C@H]2C)C1=O	ZINC000072122129	562724398	/nfs/dbraw/zinc/72/43/98/562724398.db2.gz	FYYLWDHBEMWYOK-IEKRXKJTSA-N	-1	0	655.684	2.566	1	30		KFEFRM
CONC(=S)N/N=C1/c2cc(F)ccc2N(CN2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C[C@@H]2C)C1=O	ZINC000072122130	562724394	/nfs/dbraw/zinc/72/43/94/562724394.db2.gz	FYYLWDHBEMWYOK-LRNDJBCFSA-N	-1	0	655.684	2.566	1	30		KFEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NO)c5cc(Cl)ccc54)[C@H](C)C3)c(F)c21	ZINC000072123643	562724801	/nfs/dbraw/zinc/72/48/01/562724801.db2.gz	OOSBIKCRIJNFBS-DUXISSNBSA-N	-1	0	634.065	2.723	1	30		KFEFRM
COc1c(N2CCN(CN3C(=O)/C(=N\NC(=S)NO)c4cc(C)ccc43)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000072123690	562724826	/nfs/dbraw/zinc/72/48/26/562724826.db2.gz	MKHZJLIMBDOITE-KDSLTRGESA-N	-1	0	637.694	2.563	1	30		KFEFRM
CONC(=S)N/N=C1/c2cc(C)ccc2N(CN2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C[C@@H]2C)C1=O	ZINC000072123722	562724862	/nfs/dbraw/zinc/72/48/62/562724862.db2.gz	IVUSIFWJHQTFKA-AYMHJYKSSA-N	-1	0	651.721	2.735	1	30		KFEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NOC)c5cc(Cl)ccc54)[C@H](C)C3)c(F)c21	ZINC000072123796	562724994	/nfs/dbraw/zinc/72/49/94/562724994.db2.gz	GGONPLAWPJXEDK-VJKKECPUSA-N	-1	0	648.092	2.896	1	30		KFEFRM
CC(=O)OC[C@H]1O[C@H](Oc2cc(C)cc3c2C(=O)C=C(c2c(C)cc4c(c2[O-])C(=O)C=CC4=O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000072169819	562730271	/nfs/dbraw/zinc/73/02/71/562730271.db2.gz	IBNWQVUJAUEYNB-PVUGLOPRSA-N	-1	0	704.637	2.869	1	30		KFEFRM
CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)cc3c2C(=O)C=C(c2c(C)cc4c(c2[O-])C(=O)C=CC4=O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000072169820	562730267	/nfs/dbraw/zinc/73/02/67/562730267.db2.gz	IBNWQVUJAUEYNB-JKKZMXRJSA-N	-1	0	704.637	2.869	1	30		KFEFRM
CC(C)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)[O-])ccc1C(=O)N1CCOCC1	ZINC000073162550	562734164	/nfs/dbraw/zinc/73/41/64/562734164.db2.gz	KXNWIHWRTRUHNW-UHFFFAOYSA-N	-1	0	505.976	2.858	1	30		KFEFRM
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3cccc(Oc4ccccc4)c3)ns2)[C@H](O)[C@@H]1O	ZINC000073220416	562736274	/nfs/dbraw/zinc/73/62/74/562736274.db2.gz	JRQCWDAEJKBECV-YMXDKZJPSA-N	-1	0	606.723	2.869	1	30		KFEFRM
C=CC(=O)NCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCCCCCCCC)(C(=O)[O-])C[C@@H]1O	ZINC000073224957	562736800	/nfs/dbraw/zinc/73/68/00/562736800.db2.gz	GKSJPGAXWXUBMN-MVPXLJDHSA-N	-1	0	618.834	2.633	1	30		KFEFRM
CC1=NN(c2nc(N)nc(C(C#N)=C([O-])c3cc4c(cc3Cl)Sc3nccn3S4(=O)=O)n2)C(C)(C)C1	ZINC000073315601	562738055	/nfs/dbraw/zinc/73/80/55/562738055.db2.gz	WDMGOZATLXAKQR-GFCCVEGCSA-N	-1	0	544.022	2.860	1	30		KFEFRM
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)ns2)[C@H](O)[C@@H]1O	ZINC000082158122	562741069	/nfs/dbraw/zinc/74/10/69/562741069.db2.gz	WNGDWVAWIQUNIF-ZSYZGHEHSA-N	-1	0	578.669	2.750	1	30		KFEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)c5cccc(C(F)(F)F)c5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000084688749	562749255	/nfs/dbraw/zinc/74/92/55/562749255.db2.gz	MXYRYWZKEDUPND-MYBPOOMBSA-N	-1	0	619.524	2.531	1	30		KFEFRM
Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)C1CC1)n2Cc1cc(S(N)(=O)=O)ccc1F	ZINC000084724264	562751151	/nfs/dbraw/zinc/75/11/51/562751151.db2.gz	UGEJYBKRKWCLMF-UHFFFAOYSA-N	-1	0	558.613	2.937	1	30		KFEFRM
C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]23OC(CCCO)=c4[nH]c([C@H](C)C5CCCCC5)cc4=C2CC[C@@]1(O)[C@H]3O	ZINC000085507201	291751944	/nfs/dbraw/zinc/75/19/44/291751944.db2.gz	BMXIDDCLAONGLX-HKILWDEASA-N	-1	0	738.895	2.839	1	30	biogenic,in-vitro	KFEFRM
O=C(/C=C/c1ccc(O)c(O)c1)CO[C@@]1(C(=O)[O-])C[C@@H](O)[C@H]2OCCC[C@]3(C(=O)/C=C/c4ccc(O)c(O)c4)CC[C@@H]1[C@H]2O3	ZINC000085509674	291770183	/nfs/dbraw/zinc/77/01/83/291770183.db2.gz	VTOZDSFEGUECGI-PNYHFCFVSA-N	-1	0	610.612	2.691	1	30	biogenic,in-vitro	KFEFRM
CCCCCCC[C@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2cc(C(=O)[O-])cc3cc(C)c(C(C)=O)c(O)c32)O[C@@H]1CO	ZINC000085511827	560073627	/nfs/dbraw/zinc/07/36/27/560073627.db2.gz	WMJBFXYAOJSZBE-TUMOOCHZSA-N	-1	0	520.575	2.664	1	30	biogenic,in-vitro	KFEFRM
Nc1nc(/C(=N/OCCSc2nnc(-c3cc(=O)c(O)c[nH]3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc5ccccc5s4)CS[C@H]23)cs1	ZINC000095542326	562756671	/nfs/dbraw/zinc/75/66/71/562756671.db2.gz	VEMHVMVQBUWPMP-LVGJBDFCSA-N	-1	0	785.893	2.823	1	30		KFEFRM
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(N3CCC3)C(=C[C@@H](C)C[C@H](OC)[C@H](OC([O-])=NS(=O)(=O)NC(C)C)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000095542363	562756707	/nfs/dbraw/zinc/75/67/07/562756707.db2.gz	DMJMHHVFUKGLHI-KLYMKXHCSA-N	-1	0	749.884	2.649	1	30		KFEFRM
CCOC(=O)c1cc(/C=N/N2C(=O)c3ccccc3C2=O)c([O-])c(/C=N/N2C(=O)c3ccccc3C2=O)c1	ZINC000095557207	562762000	/nfs/dbraw/zinc/76/20/00/562762000.db2.gz	HYBUMNXHFNMUGV-JOFLXYQRSA-N	-1	0	510.462	2.829	1	30		KFEFRM
CCOc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C(=O)[O-])cc(OCC)c1OCC	ZINC000095560417	562763032	/nfs/dbraw/zinc/76/30/32/562763032.db2.gz	MFCFAFTVODTYQZ-FDVSRXAVSA-N	-1	0	564.599	2.822	1	30		KFEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1cc(Cc2ccc(Cl)cc2)nn1CC(N)=O	ZINC000095584471	562773250	/nfs/dbraw/zinc/77/32/50/562773250.db2.gz	CMVATMYSIIEDTP-UHFFFAOYSA-N	-1	0	529.991	2.929	1	30		KFEFRM
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000095606623	562782274	/nfs/dbraw/zinc/78/22/74/562782274.db2.gz	GHHOCKKJRMXKCY-DARJONFPSA-N	-1	0	812.991	2.533	1	30		KFEFRM
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC(=O)[N-]S(=O)(=O)Cc1ccccc1	ZINC000095606626	562782247	/nfs/dbraw/zinc/78/22/47/562782247.db2.gz	QIECPRJVQVQENL-HZUJYMBASA-N	-1	0	827.018	2.674	1	30		KFEFRM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(Cl)c4[O-])nc3)NC(=O)NC1=O)C2	ZINC000096173611	562791427	/nfs/dbraw/zinc/79/14/27/562791427.db2.gz	ZANPSDXWLYKCQF-AREMUKBSSA-N	-1	0	502.914	2.702	1	30		KFEFRM
C[C@H](Sc1nc(-c2ccc(Cl)c(F)c2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000096269983	562793107	/nfs/dbraw/zinc/79/31/07/562793107.db2.gz	DGPLKIFFYFAJEC-JTQLQIEISA-N	-1	0	507.956	2.868	1	30		KFEFRM
C[C@@H](Sc1nc(-c2ccc(Cl)c(F)c2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000096269984	562793082	/nfs/dbraw/zinc/79/30/82/562793082.db2.gz	DGPLKIFFYFAJEC-SNVBAGLBSA-N	-1	0	507.956	2.868	1	30		KFEFRM
CCOC(=O)c1cc(C#N)c(N2C[C@@H]3C[C@H]2CN3C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)nc1C	ZINC000096272829	562794273	/nfs/dbraw/zinc/79/42/73/562794273.db2.gz	ZVMFZNZLUQHWAV-KBPBESRZSA-N	-1	0	509.997	2.515	1	30		KFEFRM
CCOC(=O)c1cc(C#N)c(N2CCCN(C(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)CC2)nc1C	ZINC000096272834	562794275	/nfs/dbraw/zinc/79/42/75/562794275.db2.gz	WXFHJUTYLPESPH-UHFFFAOYSA-N	-1	0	512.013	2.764	1	30		KFEFRM
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)[N-]S(=O)(=O)c3ccc(C)cc3)CC2)nc1C(F)(F)F	ZINC000096272848	562794291	/nfs/dbraw/zinc/79/42/91/562794291.db2.gz	HWIBBJSFZYEVKI-UHFFFAOYSA-N	-1	0	525.509	2.678	1	30		KFEFRM
CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C	ZINC000096283075	562794794	/nfs/dbraw/zinc/79/47/94/562794794.db2.gz	AHQASDPCJPXGHL-UHFFFAOYSA-N	-1	0	506.531	2.579	1	30		KFEFRM
COc1ccc(-c2c(C)c(C(=O)[O-])nc(-c3ccc4c(n3)C(=O)C(N[C@@H](C)C(C)=O)=C(OC)C4=O)c2N)c(O)c1OC	ZINC000100079440	562806706	/nfs/dbraw/zinc/80/67/06/562806706.db2.gz	HYCLTZFHBHQLSE-LBPRGKRZSA-N	-1	0	576.562	2.926	1	30		KFEFRM
COc1ccc(-c2c(C)c(C(=O)[O-])nc(-c3ccc4c(n3)C(=O)C(N[C@H](C)C(C)=O)=C(OC)C4=O)c2N)c(O)c1OC	ZINC000100079442	562806704	/nfs/dbraw/zinc/80/67/04/562806704.db2.gz	HYCLTZFHBHQLSE-GFCCVEGCSA-N	-1	0	576.562	2.926	1	30		KFEFRM
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCF)=C(C[C@@H](C)C[C@H](OC)/C(=N/[O-])[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000101179067	562809718	/nfs/dbraw/zinc/80/97/18/562809718.db2.gz	DKUGLUIKFWVLNT-JZAKAPSZSA-N	-1	0	604.676	2.790	1	30		KFEFRM
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101274029	562810188	/nfs/dbraw/zinc/81/01/88/562810188.db2.gz	IVQYOMHZGMHLNU-GNFQQLNUSA-N	-1	0	613.708	2.732	1	30		KFEFRM
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101274034	562810157	/nfs/dbraw/zinc/81/01/57/562810157.db2.gz	IVQYOMHZGMHLNU-BTMBYWEESA-N	-1	0	613.708	2.732	1	30		KFEFRM
CC[C@H](C)C=CC=CC=CC(=O)CC(=O)C1=C2C=C(C[C@H](O)CO)C(=CNCCCC[C@H](NC(C)=O)C(=O)[O-])C(=O)[C@]2(C)OC1=O	ZINC000102017888	562812559	/nfs/dbraw/zinc/81/25/59/562812559.db2.gz	VHONSWWTUKSODR-VHDDIKGVSA-N	-1	0	640.730	2.810	1	30		KFEFRM
CC[C@H](C)C=CC=CC=CC(=O)CC(=O)C1=C2C=C(C[C@H](O)CO)C(=CNCCCC[C@@H](NC(C)=O)C(=O)[O-])C(=O)[C@]2(C)OC1=O	ZINC000102017896	562812570	/nfs/dbraw/zinc/81/25/70/562812570.db2.gz	VHONSWWTUKSODR-LQVSAOCGSA-N	-1	0	640.730	2.810	1	30		KFEFRM
CO[C@H]1C2=CC(=O)C(=O)C(=C2[O-])NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@@H]1C	ZINC000103137239	562814441	/nfs/dbraw/zinc/81/44/41/562814441.db2.gz	JPFKXBRAIMKSHO-PVMVKREDSA-N	-1	0	590.670	2.599	1	30		KFEFRM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](Cc3ccc(O)cc3)C(=O)[O-])C1=O)O2	ZINC000103147029	562814525	/nfs/dbraw/zinc/81/45/25/562814525.db2.gz	KCWNMJQGECLZFR-FRQJJYFTSA-N	-1	0	507.495	2.560	1	30		KFEFRM
O=C1/C(=N\Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)SC(=S)N1Cc1nc2ccccc2[nH]1	ZINC000103176462	562815072	/nfs/dbraw/zinc/81/50/72/562815072.db2.gz	CEIPPYMRXFPKEW-OVVQPSECSA-N	-1	0	524.613	2.940	1	30		KFEFRM
Cn1c([O-])c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)cc2)c(=O)n(C)c1=O	ZINC000103177532	562815102	/nfs/dbraw/zinc/81/51/02/562815102.db2.gz	LFBORVQJFAJLJW-LFYBBSHMSA-N	-1	0	538.358	2.608	1	30		KFEFRM
COc1ccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(-n3[n-]c(C)cc3=O)c2C#N)cc1OC	ZINC000103187572	562815453	/nfs/dbraw/zinc/81/54/53/562815453.db2.gz	JAMOJRAOHZXOOM-UHFFFAOYSA-N	-1	0	507.532	2.536	1	30		KFEFRM
COc1cc2c(c(O)c1)C(=O)O[C@@]21C(C)=CC(=O)[C@]12C(=O)c1c(O)c([O-])cc3oc(=O)c4c(O)cc(OC)c2c4c31	ZINC000103226614	562817823	/nfs/dbraw/zinc/81/78/23/562817823.db2.gz	LTUNCRKOTGNALE-VMPREFPWSA-N	-1	0	558.451	2.815	1	30		KFEFRM
N#Cc1ccccc1N1CCN(CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)CC1	ZINC000103231185	562818254	/nfs/dbraw/zinc/81/82/54/562818254.db2.gz	MMFFPMFZSRARIY-UHFFFAOYSA-N	-1	0	558.614	2.516	1	30		KFEFRM
N#Cc1ccc(N2CCN(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CC2)cc1	ZINC000103231218	562818232	/nfs/dbraw/zinc/81/82/32/562818232.db2.gz	HASLTIYSFWLXDN-UHFFFAOYSA-N	-1	0	558.614	2.516	1	30		KFEFRM
CC[C@@H]1/C=C\[C@H](O)[C@H](C)OC(=O)/C(C)=C\[C@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O	ZINC000103256119	562820775	/nfs/dbraw/zinc/82/07/75/562820775.db2.gz	NAKWTVLAAKACFD-FVBKRZELSA-N	-1	0	509.555	2.512	1	30		KFEFRM
CC[C@@H]1/C=C\[C@H](O)[C@H](C)OC(=O)/C(C)=C\[C@@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O	ZINC000103256121	562820759	/nfs/dbraw/zinc/82/07/59/562820759.db2.gz	NAKWTVLAAKACFD-WCZPGDOQSA-N	-1	0	509.555	2.512	1	30		KFEFRM
CC[C@@H]1/C=C\[C@H]([C@@H](C)O)OC(=O)/C(C)=C\[C@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O	ZINC000103256123	562820792	/nfs/dbraw/zinc/82/07/92/562820792.db2.gz	PFWPLMVAUKIPIA-DKGUMVODSA-N	-1	0	509.555	2.512	1	30		KFEFRM
CC[C@@H]1/C=C\[C@H]([C@H](C)O)OC(=O)/C(C)=C\[C@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O	ZINC000103256125	562820799	/nfs/dbraw/zinc/82/07/99/562820799.db2.gz	PFWPLMVAUKIPIA-MBNYTOIXSA-N	-1	0	509.555	2.512	1	30		KFEFRM
CC[C@H]1/C=C/[C@H]([C@H](C)O)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c([O-])c2C(=O)CC1)C3=O	ZINC000103256133	562820849	/nfs/dbraw/zinc/82/08/49/562820849.db2.gz	LTSASGAMBZVFMC-FGTPXMFMSA-N	-1	0	507.539	2.878	1	30		KFEFRM
CC[C@@H]1/C=C/[C@H]([C@H](C)O)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c([O-])c2C(=O)CC1)C3=O	ZINC000103256135	562820825	/nfs/dbraw/zinc/82/08/25/562820825.db2.gz	LTSASGAMBZVFMC-MWJOBHMVSA-N	-1	0	507.539	2.878	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccncc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000103267246	562822365	/nfs/dbraw/zinc/82/23/65/562822365.db2.gz	AVVLVAORMGMHDQ-CDGVZNBLSA-N	-1	0	530.622	2.515	1	30		KFEFRM
CCN(CC)C(=S)N/N=C1\C(=O)N(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4CC)CC2)c2ccccc21	ZINC000135986361	562831099	/nfs/dbraw/zinc/83/10/99/562831099.db2.gz	IWKNQLBMDYDULN-FSRJSHLRSA-N	-1	0	607.712	2.905	1	30		KFEFRM
CC(C)C#Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2S(N)(=O)=O)cc1OCCC(F)(F)F	ZINC000139520653	562832521	/nfs/dbraw/zinc/83/25/21/562832521.db2.gz	PEUFSBMWHNXVLR-UHFFFAOYSA-N	-1	0	518.535	2.791	1	30		KFEFRM
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000143529970	562835128	/nfs/dbraw/zinc/83/51/28/562835128.db2.gz	QXMLPPNBNQAAGU-KCJQSDGSSA-N	-1	0	584.769	2.864	1	30		KFEFRM
COc1ccc(C=C([O-])NC(=[NH2+])N[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nnn[n-]3)c(F)c2)cc1OC	ZINC000146170154	562838307	/nfs/dbraw/zinc/83/83/07/562838307.db2.gz	JWMOKEBRSGKDDG-JOCHJYFZSA-N	-1	0	566.638	2.652	1	30		KFEFRM
COc1ccc(C=C([O-])NC(=[NH2+])N[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nnn[n-]3)cc2)cc1OC	ZINC000146221462	562838385	/nfs/dbraw/zinc/83/83/85/562838385.db2.gz	AEWGFSGAPHPPHI-JOCHJYFZSA-N	-1	0	548.648	2.513	1	30		KFEFRM
CCc1ncnc(N2CCN(C(C)=O)CC2)c1C#Cc1cnc(C)c([N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000149141824	562842232	/nfs/dbraw/zinc/84/22/32/562842232.db2.gz	WUXVGZQTZJXJAT-UHFFFAOYSA-N	-1	0	522.606	2.751	1	30		KFEFRM
CC(=O)N1CCN(c2ncnc(C)c2C#Cc2cnc(C)c([N-]S(=O)(=O)c3ccc(F)cc3F)c2)CC1	ZINC000149142312	562842189	/nfs/dbraw/zinc/84/21/89/562842189.db2.gz	BIGGQTMSVYWDRT-UHFFFAOYSA-N	-1	0	526.569	2.636	1	30		KFEFRM
CC(=O)N1CCCN(c2ncnc(C)c2C#Cc2cnc(C)c([N-]S(=O)(=O)c3ccccc3)c2)CC1	ZINC000149149677	562842274	/nfs/dbraw/zinc/84/22/74/562842274.db2.gz	KQEQDBFDHQXYSV-UHFFFAOYSA-N	-1	0	504.616	2.748	1	30		KFEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)c(Cl)c4)[C@H]3[C@H](O)[C@@H]12	ZINC000150577495	562845351	/nfs/dbraw/zinc/84/53/51/562845351.db2.gz	QDMKGDGMISSWPG-BRSWNBMKSA-N	-1	0	635.522	2.716	1	30		KFEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)c(Cl)c4)[C@H]3[C@H](O)[C@H]12	ZINC000150577498	562845348	/nfs/dbraw/zinc/84/53/48/562845348.db2.gz	QDMKGDGMISSWPG-XRJXTYFKSA-N	-1	0	635.522	2.716	1	30		KFEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)c(Cl)c4)[C@@H]3[C@H](O)[C@@H]12	ZINC000150577500	562845370	/nfs/dbraw/zinc/84/53/70/562845370.db2.gz	QDMKGDGMISSWPG-BVEYFSHISA-N	-1	0	635.522	2.716	1	30		KFEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)c(Cl)c4)[C@@H]3[C@H](O)[C@H]12	ZINC000150577502	562845345	/nfs/dbraw/zinc/84/53/45/562845345.db2.gz	QDMKGDGMISSWPG-FETKKSMKSA-N	-1	0	635.522	2.716	1	30		KFEFRM
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)[N-]S(=O)(=O)NC(C)C)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	ZINC000150588391	562845980	/nfs/dbraw/zinc/84/59/80/562845980.db2.gz	NDCKLSIXVLAFDO-OGELAMNVSA-N	-1	0	749.884	2.514	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C(=O)N(C)C)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600591	562847168	/nfs/dbraw/zinc/84/71/68/562847168.db2.gz	TXIZBBPUHBSYOM-RIUDTRBPSA-N	-1	0	754.907	2.894	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(O)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600611	562847164	/nfs/dbraw/zinc/84/71/64/562847164.db2.gz	MKSSWKFYGPKZNH-ODGZPJQYSA-N	-1	0	699.827	2.897	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncnc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600643	562847156	/nfs/dbraw/zinc/84/71/56/562847156.db2.gz	XEJMJVUMVCBQPF-MKSDAFFJSA-N	-1	0	714.842	2.595	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600657	562847173	/nfs/dbraw/zinc/84/71/73/562847173.db2.gz	PBELLMKTEQOMFQ-DXXXBFSVSA-N	-1	0	699.827	2.810	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603892	562847500	/nfs/dbraw/zinc/84/75/00/562847500.db2.gz	MQOKXZYPSUSVPE-QTZKTPKLSA-N	-1	0	639.750	2.576	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCO[C@H](c3ccccc3)C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603900	562847509	/nfs/dbraw/zinc/84/75/09/562847509.db2.gz	KPVROJZHIQWSSV-IRLYKQKTSA-N	-1	0	709.841	2.537	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCO[C@@H](c3ccccc3)C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603903	562847510	/nfs/dbraw/zinc/84/75/10/562847510.db2.gz	KPVROJZHIQWSSV-YQYZVALBSA-N	-1	0	709.841	2.537	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCOC[C@@H]2c2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603906	562847513	/nfs/dbraw/zinc/84/75/13/562847513.db2.gz	FHBUYDPCQDAMFP-YQYZVALBSA-N	-1	0	709.841	2.537	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCOC[C@H]2c2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603907	562847492	/nfs/dbraw/zinc/84/74/92/562847492.db2.gz	FHBUYDPCQDAMFP-IRLYKQKTSA-N	-1	0	709.841	2.537	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CC[C@H](c3ccccc3)C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603910	562847497	/nfs/dbraw/zinc/84/74/97/562847497.db2.gz	YIYCICICPVGGBY-MRSKCQRQSA-N	-1	0	693.842	2.953	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CC[C@@H](c3ccccc3)C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603913	562847501	/nfs/dbraw/zinc/84/75/01/562847501.db2.gz	YIYCICICPVGGBY-KKCIPGKHSA-N	-1	0	693.842	2.953	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603918	562847502	/nfs/dbraw/zinc/84/75/02/562847502.db2.gz	AZAGUMTXTUSAST-LHMZBXEYSA-N	-1	0	665.788	2.527	1	30		KFEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603951	562847529	/nfs/dbraw/zinc/84/75/29/562847529.db2.gz	YAINOCVWFCHRHD-AOFDRNDISA-N	-1	0	679.815	2.522	1	30		KFEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](Cc3c[nH]cn3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000150609906	562848302	/nfs/dbraw/zinc/84/83/02/562848302.db2.gz	KXTYAXXZOFHNIV-NHEAKNKASA-N	-1	0	697.694	2.712	1	30		KFEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](CS)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000150610898	562848393	/nfs/dbraw/zinc/84/83/93/562848393.db2.gz	YXMJYKCBDQKPCF-YBNZRHCISA-N	-1	0	663.698	2.676	1	30		KFEFRM
CC[C@@H](c1cccc([N-]S(=O)(=O)c2cn(C)cn2)c1)C1C(=O)CC(COCCOCCOC)(COCCOCCOC)OC1=O	ZINC000150617563	562848830	/nfs/dbraw/zinc/84/88/30/562848830.db2.gz	JKRJCXFSYIGTSE-VWLOTQADSA-N	-1	0	655.767	2.572	1	30		KFEFRM
CC[C@H](c1cccc([N-]S(=O)(=O)c2cn(C)cn2)c1)C1C(=O)CC(COCCOCCOC)(COCCOCCOC)OC1=O	ZINC000150617567	562848828	/nfs/dbraw/zinc/84/88/28/562848828.db2.gz	JKRJCXFSYIGTSE-RUZDIDTESA-N	-1	0	655.767	2.572	1	30		KFEFRM
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COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](Cc3c[nH]cn3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847497	562889944	/nfs/dbraw/zinc/88/99/44/562889944.db2.gz	KXTYAXXZOFHNIV-KLBJGZCXSA-N	-1	0	697.694	2.712	1	30		KFEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](Cc3c[nH]cn3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847499	562889956	/nfs/dbraw/zinc/88/99/56/562889956.db2.gz	KXTYAXXZOFHNIV-NQHOVJETSA-N	-1	0	697.694	2.712	1	30		KFEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](C)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847780	562890068	/nfs/dbraw/zinc/89/00/68/562890068.db2.gz	QRVGTQJHLZWYBU-AJZQSWTNSA-N	-1	0	631.631	2.766	1	30		KFEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](C)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847781	562890064	/nfs/dbraw/zinc/89/00/64/562890064.db2.gz	QRVGTQJHLZWYBU-HCWRSTNFSA-N	-1	0	631.631	2.766	1	30		KFEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](C)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847782	562890066	/nfs/dbraw/zinc/89/00/66/562890066.db2.gz	QRVGTQJHLZWYBU-LAVJBGGZSA-N	-1	0	631.631	2.766	1	30		KFEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](C)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847784	562890073	/nfs/dbraw/zinc/89/00/73/562890073.db2.gz	QRVGTQJHLZWYBU-MCHDLTPWSA-N	-1	0	631.631	2.766	1	30		KFEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](CS)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847972	562890136	/nfs/dbraw/zinc/89/01/36/562890136.db2.gz	YXMJYKCBDQKPCF-KSMBFWIUSA-N	-1	0	663.698	2.676	1	30		KFEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](CS)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847973	562890132	/nfs/dbraw/zinc/89/01/32/562890132.db2.gz	YXMJYKCBDQKPCF-RRXYMNJBSA-N	-1	0	663.698	2.676	1	30		KFEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](CS)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847974	562890157	/nfs/dbraw/zinc/89/01/57/562890157.db2.gz	YXMJYKCBDQKPCF-UAHVFJCRSA-N	-1	0	663.698	2.676	1	30		KFEFRM
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=C(NC[C@H]3CCCO3)C4=O)NC(=O)C(C)=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]1C)C2=O	ZINC000299857244	562892121	/nfs/dbraw/zinc/89/21/21/562892121.db2.gz	MPNMCLALGPCYFJ-KJSPDULKSA-N	-1	0	808.878	2.740	1	30		KFEFRM
Cc1cc(N=C2C=CC(=NC([O-])=c3ccc(=C(O)Nc4ccc(Nc5cc(C)n(C)c(=N)n5)cc4)cc3)C=C2)nc(=N)n1C	ZINC000377819969	562896179	/nfs/dbraw/zinc/89/61/79/562896179.db2.gz	IFKBHGMABGZCCH-UHFFFAOYSA-O	-1	0	589.684	2.761	1	30		KFEFRM
CC1=C(N)C(=O)C(C(C)(C)CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)=C(C)C1=O	ZINC000473132709	562900261	/nfs/dbraw/zinc/90/02/61/562900261.db2.gz	UTXUMLHMDDSISB-UHFFFAOYSA-N	-1	0	564.614	2.940	1	30		KFEFRM
CCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O[C@@H](C)[C@H]([NH3+])C(=O)[O-])c1	ZINC000473135500	562900792	/nfs/dbraw/zinc/90/07/92/562900792.db2.gz	ITLYIRMTAPOHDS-KPLVRAHFSA-N	-1	0	519.528	2.807	1	30		KFEFRM
CCOC1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CCC(OCC)CC4)ccc2C3=N[O-])CC1	ZINC000474609320	562905549	/nfs/dbraw/zinc/90/55/49/562905549.db2.gz	PIUNNIQSTICENL-UHFFFAOYSA-N	-1	0	620.750	2.832	1	30		KFEFRM
O=C(CCCCNc1nc([N-]S(=O)(=O)c2ccc(F)cc2)nc2c1ncn2Cc1ccccc1)NO	ZINC000653693454	562906858	/nfs/dbraw/zinc/90/68/58/562906858.db2.gz	SMVJYARKZKRWEK-UHFFFAOYSA-N	-1	0	513.555	2.902	1	30		KFEFRM
COc1ccc(S(=O)(=O)[N-]c2nc3c(ncn3Cc3ccccc3)c(NCCCCC(=O)NO)n2)cc1	ZINC000653699260	562907226	/nfs/dbraw/zinc/90/72/26/562907226.db2.gz	QFIKEZOYYWEZKB-UHFFFAOYSA-N	-1	0	525.591	2.772	1	30		KFEFRM
CC(=O)OC[C@H]1O[C@@H](CC(=O)C=Cc2cc(Cl)cc(Cl)c2[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000653713142	562908214	/nfs/dbraw/zinc/90/82/14/562908214.db2.gz	GUJYMFKZEYXGPN-QPTZCFKPSA-N	-1	0	561.367	2.797	1	30		KFEFRM
C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1C[C@@H]3O)C(=O)[O-]	ZINC000653823845	562914322	/nfs/dbraw/zinc/91/43/22/562914322.db2.gz	PNTGMEWVBVMJHZ-QUXYITLPSA-N	-1	0	534.690	2.896	1	30		KFEFRM
C[C@H](CC(=O)C[C@H](C)C(=O)[O-])[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1C[C@@H]3O	ZINC000653823846	562914316	/nfs/dbraw/zinc/91/43/16/562914316.db2.gz	PNTGMEWVBVMJHZ-YREGRKDMSA-N	-1	0	534.690	2.896	1	30		KFEFRM
Nc1nc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC/C(=N\OCc5ccccc5)[C@@H](O)C4)nc32)c(F)cc1F	ZINC000653846280	562915178	/nfs/dbraw/zinc/91/51/78/562915178.db2.gz	QFJCKJFKUIZTMQ-DQKNBXDWSA-N	-1	0	554.485	2.622	1	30		KFEFRM
Nc1nc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC/C(=N\OCc5ccccc5)[C@H](O)C4)nc32)c(F)cc1F	ZINC000653846285	562915184	/nfs/dbraw/zinc/91/51/84/562915184.db2.gz	QFJCKJFKUIZTMQ-ZBNAGYFTSA-N	-1	0	554.485	2.622	1	30		KFEFRM
COCCCn1c(=O)/c(=C/c2ccccc2OC(C)C)s/c1=C(\C#N)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000003331059	561681722	/nfs/dbraw/zinc/68/17/22/561681722.db2.gz	VCTMLEXFWZBHAH-RJJIQZLVSA-N	-1	0	521.595	2.573	3	30		KFEFRM
COCCCn1c(=O)/c(=C\c2ccccc2OC(C)C)s/c1=C(/C#N)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000013136861	561711457	/nfs/dbraw/zinc/71/14/57/561711457.db2.gz	VCTMLEXFWZBHAH-OVPFCUNLSA-N	-1	0	521.595	2.573	3	30		KFEFRM
CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCCc1cn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1	ZINC000017306944	561754572	/nfs/dbraw/zinc/75/45/72/561754572.db2.gz	BEEUXSVKXNUYLF-UHFFFAOYSA-N	-1	0	594.714	2.900	3	30		KFEFRM