smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nnc[n-]2)C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000003807151	561682633	/nfs/dbraw/zinc/68/26/33/561682633.db2.gz	FIZXILPZWMCMSD-UKILVPOCSA-N	-2	3	603.661	1.914	1	30		KDEFHL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](C[S@](=O)c2cn[n-]n2)C(=O)[O-])c(F)c1	ZINC000003815829	561683019	/nfs/dbraw/zinc/68/30/19/561683019.db2.gz	PBRLAIYGVIYVMT-CGZIRUOLSA-N	-2	3	565.587	1.428	1	30		KDEFHL
C#CCN(c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nnc[n-]2)C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000004650638	561695192	/nfs/dbraw/zinc/69/51/92/561695192.db2.gz	FIZXILPZWMCMSD-ZCYQVOJMSA-N	-2	3	603.661	1.914	1	30		KDEFHL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](C[S@@](=O)c2cn[n-]n2)C(=O)[O-])c(F)c1	ZINC000004812178	561695376	/nfs/dbraw/zinc/69/53/76/561695376.db2.gz	PBRLAIYGVIYVMT-MDADGFHKSA-N	-2	3	565.587	1.428	1	30		KDEFHL
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1cccc(-c2nn[n-]n2)c1)c1ccccc1	ZINC000013553897	561718565	/nfs/dbraw/zinc/71/85/65/561718565.db2.gz	QZFONVRQQBEVLB-ICSRJNTNSA-N	-2	3	514.564	1.258	1	30		KDEFHL
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1cccc(-c2nnn[n-]2)c1)c1ccccc1	ZINC000013553897	561718563	/nfs/dbraw/zinc/71/85/63/561718563.db2.gz	QZFONVRQQBEVLB-ICSRJNTNSA-N	-2	3	514.564	1.258	1	30		KDEFHL
O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1cccc(-c2nn[n-]n2)c1)c1ccccc1	ZINC000013553898	561718575	/nfs/dbraw/zinc/71/85/75/561718575.db2.gz	QZFONVRQQBEVLB-AZUAARDMSA-N	-2	3	514.564	1.258	1	30		KDEFHL
O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1cccc(-c2nnn[n-]2)c1)c1ccccc1	ZINC000013553898	561718574	/nfs/dbraw/zinc/71/85/74/561718574.db2.gz	QZFONVRQQBEVLB-AZUAARDMSA-N	-2	3	514.564	1.258	1	30		KDEFHL
O=C([O-])C(O)(CC(=O)NCCCN([O-])C(=O)/C=C/c1ccccc1)CC(=O)NCCCN(O)C(=O)/C=C/c1ccccc1	ZINC000026173480	561770554	/nfs/dbraw/zinc/77/05/54/561770554.db2.gz	WBCMWVHMHSBDKL-WXUKJITCSA-N	-2	3	596.637	1.457	1	30		KDEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026578348	561803093	/nfs/dbraw/zinc/80/30/93/561803093.db2.gz	ALLGNXIJTUIEJI-PMXNTPLPSA-N	-3	3	668.504	1.935	1	30		KDEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)Nc3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026642525	561806955	/nfs/dbraw/zinc/80/69/55/561806955.db2.gz	UATVXDZUMSACKH-VZCIXDPCSA-N	-3	3	714.533	1.043	1	30		KDEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNCc3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026642537	561806977	/nfs/dbraw/zinc/80/69/77/561806977.db2.gz	OWLHYVKFYKMZEJ-CLDIZIQQSA-N	-3	3	685.535	1.011	1	30		KDEFHL
C#CCN(Cc1ccc2nc(OC)[n-]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000026827500	561822264	/nfs/dbraw/zinc/82/22/64/561822264.db2.gz	CHQUJBYQQDSTOJ-FQEVSTJZSA-N	-3	3	510.478	1.758	1	30		KDEFHL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CSc2nnn[n-]2)C(=O)[O-])c(F)c1	ZINC000027300581	561849026	/nfs/dbraw/zinc/84/90/26/561849026.db2.gz	NOCNHIRKYDUCKV-OAQYLSRUSA-N	-2	3	550.576	1.807	1	30		KDEFHL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](C[S@@](=O)c2cn[n-]n2)C(=O)[O-])c(F)c1	ZINC000027304641	561849357	/nfs/dbraw/zinc/84/93/57/561849357.db2.gz	PBRLAIYGVIYVMT-MZAIUAASSA-N	-2	3	565.587	1.428	1	30		KDEFHL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=S)[N-]C(C)C)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027324870	561853284	/nfs/dbraw/zinc/85/32/84/561853284.db2.gz	WHLBCNLGWROAJM-SBBOZEHHSA-N	-4	3	639.676	1.011	1	30		KDEFHL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=S)[N-]C(C)C)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027324876	561853247	/nfs/dbraw/zinc/85/32/47/561853247.db2.gz	WHLBCNLGWROAJM-XBLVDGPZSA-N	-4	3	639.676	1.423	1	30		KDEFHL
C#CCN(Cc1ccc2nc(OCCOC)[n-]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027646731	561875915	/nfs/dbraw/zinc/87/59/15/561875915.db2.gz	JHZMKJWAMLKSSX-QFIPXVFZSA-N	-3	3	536.541	1.636	1	30		KDEFHL
C#CCN(Cc1ccc2nc(OCCOC)[n-]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027646739	561875888	/nfs/dbraw/zinc/87/58/88/561875888.db2.gz	JHZMKJWAMLKSSX-JOCHJYFZSA-N	-3	3	536.541	1.636	1	30		KDEFHL
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714239	561954915	/nfs/dbraw/zinc/95/49/15/561954915.db2.gz	OKMVRVVDHINCBY-INIZCTEOSA-N	-2	3	571.791	1.784	1	30		KDEFHL
O=C([O-])CN1c2ccccc2CC[C@H](NC(=O)[C@H](CC#Cc2ccc(F)cc2F)NCP(=O)([O-])[O-])C1=O	ZINC000029310904	562012128	/nfs/dbraw/zinc/01/21/28/562012128.db2.gz	BNWWCJCEOOIWCA-PMACEKPBSA-N	-3	3	535.440	1.349	1	30		KDEFHL
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)[N-]S(=O)(=O)c2ccc(F)cc2)c1)N[O-]	ZINC000029549182	562030733	/nfs/dbraw/zinc/03/07/33/562030733.db2.gz	XCCIACQOXSWRJQ-UHFFFAOYSA-N	-2	3	581.560	1.941	1	30		KDEFHL
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(F)cc2)cc1)N[O-]	ZINC000029550828	562030911	/nfs/dbraw/zinc/03/09/11/562030911.db2.gz	DYSNZNGQZPYHHP-UHFFFAOYSA-N	-2	3	581.560	1.941	1	30		KDEFHL
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1)N[O-]	ZINC000029550956	562030920	/nfs/dbraw/zinc/03/09/20/562030920.db2.gz	UGBFTDFVLBACAS-UHFFFAOYSA-N	-2	3	563.570	1.802	1	30		KDEFHL
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)c1)N[O-]	ZINC000029553178	562031601	/nfs/dbraw/zinc/03/16/01/562031601.db2.gz	CSPDSJARPZQPMQ-UHFFFAOYSA-N	-2	3	563.570	1.802	1	30		KDEFHL
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@@H](O)[C@@H](C)O1	ZINC000029555388	562032107	/nfs/dbraw/zinc/03/21/07/562032107.db2.gz	VVXNQBMEQSJBOS-HVRXFSNBSA-N	-2	3	621.517	1.831	1	30		KDEFHL
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@@H](O)[C@@H](C)O1	ZINC000029555388	562032106	/nfs/dbraw/zinc/03/21/06/562032106.db2.gz	VVXNQBMEQSJBOS-HVRXFSNBSA-N	-2	3	621.517	1.831	1	30		KDEFHL
CCC[C@H](O)C(=CC1=C(C(=O)C[C@@H](CC(=O)[O-])OC(N)=O)C(=O)c2cccc([O-])c2C1=O)C[C@@H](C(=O)[O-])[N+](C)(C)C	ZINC000038139535	717125676	/nfs/dbraw/zinc/12/56/76/717125676.db2.gz	IZAULEGFVLOUPW-OBJSAPPHSA-O	-2	3	575.591	1.603	1	30		KDEFHL
CCC[C@@H](O)C(=CC1=C(C(=O)C[C@@H](CC(=O)[O-])OC(N)=O)C(=O)c2cccc([O-])c2C1=O)C[C@@H](C(=O)[O-])[N+](C)(C)C	ZINC000038139536	717125655	/nfs/dbraw/zinc/12/56/55/717125655.db2.gz	IZAULEGFVLOUPW-OVWMBHIKSA-O	-2	3	575.591	1.603	1	30		KDEFHL
CCC[C@H](O)C(=CC1=C(C(=O)C[C@H](CC(=O)[O-])OC(N)=O)C(=O)c2cccc([O-])c2C1=O)C[C@@H](C(=O)[O-])[N+](C)(C)C	ZINC000038139537	717125636	/nfs/dbraw/zinc/12/56/36/717125636.db2.gz	IZAULEGFVLOUPW-GNFWAMKNSA-O	-2	3	575.591	1.603	1	30		KDEFHL
CCC[C@@H](O)C(=CC1=C(C(=O)C[C@H](CC(=O)[O-])OC(N)=O)C(=O)c2cccc([O-])c2C1=O)C[C@@H](C(=O)[O-])[N+](C)(C)C	ZINC000038139538	717125703	/nfs/dbraw/zinc/12/57/03/717125703.db2.gz	IZAULEGFVLOUPW-GDVHNPEQSA-O	-2	3	575.591	1.603	1	30		KDEFHL
CCCCCCCCCCCC[N@@H+](CCN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000043640979	562650439	/nfs/dbraw/zinc/65/04/39/562650439.db2.gz	DFNOLPODODTVPL-UHFFFAOYSA-N	-4	3	604.742	1.538	1	30		KDEFHL
CCCCCCCCCCCC[N@H+](CCN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000043640979	562650438	/nfs/dbraw/zinc/65/04/38/562650438.db2.gz	DFNOLPODODTVPL-UHFFFAOYSA-N	-4	3	604.742	1.538	1	30		KDEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccnc1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@]13C	ZINC000049071488	562664174	/nfs/dbraw/zinc/66/41/74/562664174.db2.gz	AZUDSKMJCDTMMS-JWQCQUIFSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccnc1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]13C	ZINC000049071488	562664173	/nfs/dbraw/zinc/66/41/73/562664173.db2.gz	AZUDSKMJCDTMMS-JWQCQUIFSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccnc1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@]13C	ZINC000049071488	562664172	/nfs/dbraw/zinc/66/41/72/562664172.db2.gz	AZUDSKMJCDTMMS-JWQCQUIFSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccnc1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@]13C	ZINC000049071490	562664151	/nfs/dbraw/zinc/66/41/51/562664151.db2.gz	AZUDSKMJCDTMMS-LOSJGSFVSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccnc1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]13C	ZINC000049071490	562664150	/nfs/dbraw/zinc/66/41/50/562664150.db2.gz	AZUDSKMJCDTMMS-LOSJGSFVSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccnc1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@]13C	ZINC000049071490	562664149	/nfs/dbraw/zinc/66/41/49/562664149.db2.gz	AZUDSKMJCDTMMS-LOSJGSFVSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccn1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@]13C	ZINC000049072671	562664212	/nfs/dbraw/zinc/66/42/12/562664212.db2.gz	DWSZZXPRIYOSIL-JWQCQUIFSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccn1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]13C	ZINC000049072671	562664211	/nfs/dbraw/zinc/66/42/11/562664211.db2.gz	DWSZZXPRIYOSIL-JWQCQUIFSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccn1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@]13C	ZINC000049072671	562664210	/nfs/dbraw/zinc/66/42/10/562664210.db2.gz	DWSZZXPRIYOSIL-JWQCQUIFSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccn1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@]13C	ZINC000049072673	562664200	/nfs/dbraw/zinc/66/42/00/562664200.db2.gz	DWSZZXPRIYOSIL-LOSJGSFVSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccn1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]13C	ZINC000049072673	562664199	/nfs/dbraw/zinc/66/41/99/562664199.db2.gz	DWSZZXPRIYOSIL-LOSJGSFVSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccccn1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@]13C	ZINC000049072673	562664198	/nfs/dbraw/zinc/66/41/98/562664198.db2.gz	DWSZZXPRIYOSIL-LOSJGSFVSA-N	-2	3	507.455	1.979	1	30		KDEFHL
CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)NCCCC(=O)N[O-]	ZINC000049695585	562670802	/nfs/dbraw/zinc/67/08/02/562670802.db2.gz	CZVXAAXJTBDACM-UNERYHBUSA-N	-3	3	554.537	1.095	1	30		KDEFHL
CC(=O)[N-]S(=O)(=O)c1ccc(NCNC(=O)C2=C([O-])[C@H](N(C)C)[C@@H]3C[C@@H]4C(=C([O-])c5c(O)cccc5[C@@]4(C)O)C(=O)[C@]3(O)C2=O)cc1	ZINC000049785999	562684222	/nfs/dbraw/zinc/68/42/22/562684222.db2.gz	VXEGBVZEEOLNNU-WKQJEDJUSA-N	-3	3	670.697	1.151	1	30		KDEFHL
CC(=O)[N-]S(=O)(=O)c1ccc(NCNC(=O)C2=C([O-])[C@@]3(O)C(=O)C4=C([O-])c5c(O)cccc5[C@@](C)(O)[C@@H]4C[C@H]3[C@@H](N(C)C)C2=O)cc1	ZINC000049785999	562684221	/nfs/dbraw/zinc/68/42/21/562684221.db2.gz	VXEGBVZEEOLNNU-WKQJEDJUSA-N	-3	3	670.697	1.151	1	30		KDEFHL
Cc1cc([N-]S(=O)(=O)c2ccc(NCNC(=O)C3=C([O-])[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C([O-])c6c(O)cccc6[C@@]5(C)O)C(=O)[C@]4(O)C3=O)cc2)no1	ZINC000049786044	562684244	/nfs/dbraw/zinc/68/42/44/562684244.db2.gz	KTQQHHGREARLRP-RMPNWXMESA-N	-3	3	709.734	1.583	1	30		KDEFHL
Cc1cc([N-]S(=O)(=O)c2ccc(NCNC(=O)C3=C([O-])[C@@]4(O)C(=O)C5=C([O-])c6c(O)cccc6[C@@](C)(O)[C@@H]5C[C@H]4[C@@H](N(C)C)C3=O)cc2)no1	ZINC000049786044	562684243	/nfs/dbraw/zinc/68/42/43/562684243.db2.gz	KTQQHHGREARLRP-RMPNWXMESA-N	-3	3	709.734	1.583	1	30		KDEFHL
O=C(N[O-])[C@H](C[N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)[N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000049881506	562690883	/nfs/dbraw/zinc/69/08/83/562690883.db2.gz	FZONFSJIDBMCOM-REOHCLBHSA-N	-3	3	579.350	1.208	1	30		KDEFHL
O=C(N[O-])[C@@H](C[N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)[N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000049881507	562690885	/nfs/dbraw/zinc/69/08/85/562690885.db2.gz	FZONFSJIDBMCOM-UWTATZPHSA-N	-3	3	579.350	1.208	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCNc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000049946986	562695686	/nfs/dbraw/zinc/69/56/86/562695686.db2.gz	VQTBNZXUIJVANY-XDFXORPFSA-N	-3	3	706.734	1.077	1	30		KDEFHL
CC(=O)[N-]S(=O)(=O)c1ccc(NCNC(=O)C2=C([O-])[C@H](N(C)C)[C@@H]3C[C@@H]4C(=C([O-])c5c(O)cccc5[C@]4(C)O)C(=O)[C@@]3(O)C2=O)cc1	ZINC000058486972	562698127	/nfs/dbraw/zinc/69/81/27/562698127.db2.gz	VXEGBVZEEOLNNU-OGYYILSVSA-N	-3	3	670.697	1.151	1	30		KDEFHL
CC(=O)[N-]S(=O)(=O)c1ccc(NCNC(=O)C2=C([O-])[C@]3(O)C(=O)C4=C([O-])c5c(O)cccc5[C@](C)(O)[C@@H]4C[C@H]3[C@@H](N(C)C)C2=O)cc1	ZINC000058486972	562698126	/nfs/dbraw/zinc/69/81/26/562698126.db2.gz	VXEGBVZEEOLNNU-OGYYILSVSA-N	-3	3	670.697	1.151	1	30		KDEFHL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=S)[N-]C(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000058504265	562698322	/nfs/dbraw/zinc/69/83/22/562698322.db2.gz	WHLBCNLGWROAJM-UIIPNRJXSA-N	-4	3	639.676	1.011	1	30		KDEFHL
CCCCCCCCc1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000058511826	562698430	/nfs/dbraw/zinc/69/84/30/562698430.db2.gz	JDQLBRJZXYZFEG-RKCWLVDCSA-N	-2	3	645.699	1.483	1	30		KDEFHL
CCCCCCCc1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000058534902	562698717	/nfs/dbraw/zinc/69/87/17/562698717.db2.gz	DVZYPSZKAWOFNC-GUQHISFFSA-N	-2	3	631.672	1.093	1	30		KDEFHL
Cc1cc([N-]S(=O)(=O)c2ccc(NCNC(=O)C3=C([O-])[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C([O-])c6c(O)cccc6[C@]5(C)O)C(=O)[C@@]4(O)C3=O)cc2)no1	ZINC000058638827	562701211	/nfs/dbraw/zinc/70/12/11/562701211.db2.gz	KTQQHHGREARLRP-FQXXXVGJSA-N	-3	3	709.734	1.583	1	30		KDEFHL
Cc1cc([N-]S(=O)(=O)c2ccc(NCNC(=O)C3=C([O-])[C@]4(O)C(=O)C5=C([O-])c6c(O)cccc6[C@](C)(O)[C@@H]5C[C@H]4[C@@H](N(C)C)C3=O)cc2)no1	ZINC000058638827	562701210	/nfs/dbraw/zinc/70/12/10/562701210.db2.gz	KTQQHHGREARLRP-FQXXXVGJSA-N	-3	3	709.734	1.583	1	30		KDEFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(I)c1[O-]	ZINC000058685757	562701567	/nfs/dbraw/zinc/70/15/67/562701567.db2.gz	VWUFMKLHUVRYGA-QGZVFWFLSA-N	-2	3	633.802	1.936	1	30		KDEFHL
Cc1cc([O-])c2c(c1)[C@@H]1NC(=O)C[C@@H](C(=O)[O-])N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O	ZINC000066259122	562715175	/nfs/dbraw/zinc/71/51/75/562715175.db2.gz	GYNMVHWDURGLEN-FKHGBPLUSA-N	-2	3	550.520	1.014	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5cc(CN6CC(F)C6)ccc5cc4C[C@H]3C[C@@H]12	ZINC000068150110	562715806	/nfs/dbraw/zinc/71/58/06/562715806.db2.gz	DAUIQSOIFWOKJQ-MGVDVOGZSA-N	-2	3	551.571	1.428	1	30		KDEFHL
COCCOc1c2ccc(CN3CCC3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071280521	562716527	/nfs/dbraw/zinc/71/65/27/562716527.db2.gz	UGIMSPURYCZLEE-QZDXGZOUSA-N	-2	3	607.660	1.505	1	30		KDEFHL
COc1c2ccc(F)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071280716	562716522	/nfs/dbraw/zinc/71/65/22/562716522.db2.gz	QGVLZGFFZGVQCZ-GWNAMYNBSA-N	-2	3	512.490	1.422	1	30		KDEFHL
COc1c2ccc(F)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071280716	562716521	/nfs/dbraw/zinc/71/65/21/562716521.db2.gz	QGVLZGFFZGVQCZ-GWNAMYNBSA-N	-2	3	512.490	1.422	1	30		KDEFHL
COc1c2ccc(CN3CCC3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071280949	562716608	/nfs/dbraw/zinc/71/66/08/562716608.db2.gz	KOTNPXFQPWXQAY-XJOWFTPBSA-N	-2	3	563.607	1.488	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5cc(CN6CC(F)(F)C6)ccc5cc4C[C@H]3C[C@@H]12	ZINC000071281534	562716718	/nfs/dbraw/zinc/71/67/18/562716718.db2.gz	WQRMSNIEPAMDRI-NHXJUHAPSA-N	-2	3	569.561	1.725	1	30		KDEFHL
COC1CN(Cc2ccc3cc4c(c(O)c3c2)C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1	ZINC000071281751	562716712	/nfs/dbraw/zinc/71/67/12/562716712.db2.gz	PXIWHRYAMJCHAZ-RYUMRRJASA-N	-2	3	563.607	1.104	1	30		KDEFHL
CN(C)c1ccc2c(cc3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1	ZINC000071281797	562716743	/nfs/dbraw/zinc/71/67/43/562716743.db2.gz	BWTODJXKXLFTGF-WIQYYIPRSA-N	-2	3	507.543	1.340	1	30		KDEFHL
CN(C)c1ccc2c(cc3c(c2O)C([O-])=C2C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1	ZINC000071281797	562716742	/nfs/dbraw/zinc/71/67/42/562716742.db2.gz	BWTODJXKXLFTGF-WIQYYIPRSA-N	-2	3	507.543	1.340	1	30		KDEFHL
CNc1c2ccc(CN3CCC3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071281846	562716766	/nfs/dbraw/zinc/71/67/66/562716766.db2.gz	KOIIBPPDLDDIEQ-KKMVRJONSA-N	-2	3	562.623	1.521	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5cc(CN6CC(F)C6)ccc5c(F)c4C[C@H]3C[C@@H]12	ZINC000071294258	562716801	/nfs/dbraw/zinc/71/68/01/562716801.db2.gz	XBGBPSLGGQWLTJ-AOAQOCSCSA-N	-2	3	569.561	1.567	1	30		KDEFHL
CN(C)c1c2ccc(CN3CCC3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071295470	562717256	/nfs/dbraw/zinc/71/72/56/562717256.db2.gz	CKMOYCAEHZZUSO-FRCVOEKVSA-N	-2	3	576.650	1.546	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5cc(CN6CC(C#N)C6)ccc5cc4C[C@H]3C[C@@H]12	ZINC000071295762	562717362	/nfs/dbraw/zinc/71/73/62/562717362.db2.gz	OIIFPCUUQSTMCB-FVJNVVATSA-N	-2	3	558.591	1.229	1	30		KDEFHL
CN(C)c1cccc2c(O)c3c(cc21)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C1=C3[O-]	ZINC000071295816	562717353	/nfs/dbraw/zinc/71/73/53/562717353.db2.gz	MDTRAQXWYUHPJP-SFFUMHGDSA-N	-2	3	507.543	1.340	1	30		KDEFHL
CN(C)c1c2ccc(F)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071296130	562717454	/nfs/dbraw/zinc/71/74/54/562717454.db2.gz	GITWNNODHKETMI-CMPVHZPISA-N	-2	3	525.533	1.479	1	30		KDEFHL
CN(C)c1c2ccc(F)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071296130	562717453	/nfs/dbraw/zinc/71/74/53/562717453.db2.gz	GITWNNODHKETMI-CMPVHZPISA-N	-2	3	525.533	1.479	1	30		KDEFHL
COc1c2ccc(CN3CC(F)C3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071296181	562717428	/nfs/dbraw/zinc/71/74/28/562717428.db2.gz	LGHQRHCEUPYFHB-FDAYBBSXSA-N	-2	3	581.597	1.436	1	30		KDEFHL
COc1c2ccc(CN3CC(F)C3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071296181	562717427	/nfs/dbraw/zinc/71/74/27/562717427.db2.gz	LGHQRHCEUPYFHB-FDAYBBSXSA-N	-2	3	581.597	1.436	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c([N-]S(=O)(=O)c5ccccc5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000084726763	562751351	/nfs/dbraw/zinc/75/13/51/562751351.db2.gz	JQFUAMILMGQLBW-RHXLWHNRSA-N	-3	3	587.582	1.061	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c([N-]S(=O)(=O)c5ccccc5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000084726763	562751350	/nfs/dbraw/zinc/75/13/50/562751350.db2.gz	JQFUAMILMGQLBW-RHXLWHNRSA-N	-3	3	587.582	1.061	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c([N-]S(=O)(=O)c5cccs5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000084726766	562751376	/nfs/dbraw/zinc/75/13/76/562751376.db2.gz	NMKAHGAUGWCJTQ-DQNUIZSNSA-N	-3	3	593.611	1.122	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c([N-]S(=O)(=O)c5cccs5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000084726766	562751375	/nfs/dbraw/zinc/75/13/75/562751375.db2.gz	NMKAHGAUGWCJTQ-DQNUIZSNSA-N	-3	3	593.611	1.122	1	30		KDEFHL
CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H](C)CCC=O)[C@H](O)[C@H]3O)c2c1[O-]	ZINC000085511705	291692363	/nfs/dbraw/zinc/69/23/63/291692363.db2.gz	KMFSDLCPOGXEEN-GABOSFCOSA-N	-2	3	534.558	1.699	1	30	biogenic,in-vitro	KDEFHL
Nc1nc(/C(=N/OCCSc2nnc(-c3cc(=O)c(O)c[n-]3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(-c5ccncc5)o4)CS[C@H]23)cs1	ZINC000095540155	562755525	/nfs/dbraw/zinc/75/55/25/562755525.db2.gz	OATIZZNQTVUCKA-STQXVSQBSA-N	-2	3	797.839	1.658	1	30		KDEFHL
Nc1nc(/C(=N/OCCSc2nnc(-c3cc(=O)c(O)c[n-]3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cnns4)CS[C@H]23)cs1	ZINC000095540282	562755614	/nfs/dbraw/zinc/75/56/14/562755614.db2.gz	CTJIOJSNEFHGEH-OTYWCCHFSA-N	-2	3	736.821	1.065	1	30		KDEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H](N(C)C)[C@@H]5C[C@@H]6Cc7c(N(C)C)ccc(O)c7C([O-])=C6C(=O)[C@]5(O)C4=O)CC3)cc21	ZINC000095543878	562757533	/nfs/dbraw/zinc/75/75/33/562757533.db2.gz	JHZDVXFAQMWQBG-MUPHQAPPSA-N	-3	3	788.830	1.769	1	30		KDEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@]5(O)C(=O)C6=C([O-])c7c(O)ccc(N(C)C)c7C[C@H]6C[C@H]5[C@H](N(C)C)C4=O)CC3)cc21	ZINC000095543878	562757532	/nfs/dbraw/zinc/75/75/32/562757532.db2.gz	JHZDVXFAQMWQBG-MUPHQAPPSA-N	-3	3	788.830	1.769	1	30		KDEFHL
Nc1nc(/C(=N/OCCSc2nnc(-c3cc(=O)c(O)c[n-]3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4ccccn4)CS[C@H]23)cs1	ZINC000095545700	562758205	/nfs/dbraw/zinc/75/82/05/562758205.db2.gz	SEUJEAMIOOILLB-CIRUUBLHSA-N	-2	3	729.804	1.608	1	30		KDEFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[N-]S(=O)(=O)C(F)(F)F)c1	ZINC000095607753	562783108	/nfs/dbraw/zinc/78/31/08/562783108.db2.gz	DPAIYMXKDSMXRC-WZFFGLSISA-N	-2	3	786.827	1.732	1	30		KDEFHL
N#Cc1ccc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@@H](/C=C/C[n+]2cccc4ccsc42)[C@H]3C(=O)[O-])c2csc(N)n2)C(=O)[O-])c([O-])c1O	ZINC000095610860	562784682	/nfs/dbraw/zinc/78/46/82/562784682.db2.gz	OJIBEVYMRPFNJR-CUEROGFGSA-O	-2	3	736.790	1.783	1	30		KDEFHL
N#Cc1ccc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@@H](/C=C/C[n+]2cccc4ccsc42)[C@H]3C(=O)[O-])c2csc(N)n2)C(=O)[O-])c(O)c1[O-]	ZINC000095610860	562784681	/nfs/dbraw/zinc/78/46/81/562784681.db2.gz	OJIBEVYMRPFNJR-CUEROGFGSA-O	-2	3	736.790	1.783	1	30		KDEFHL
N#Cc1ccc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@H](/C=C/C[n+]2cccc4ccsc42)[C@H]3C(=O)[O-])c2csc(N)n2)C(=O)[O-])c([O-])c1O	ZINC000095610861	562784660	/nfs/dbraw/zinc/78/46/60/562784660.db2.gz	OJIBEVYMRPFNJR-PXIBONJGSA-O	-2	3	736.790	1.783	1	30		KDEFHL
N#Cc1ccc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@H](/C=C/C[n+]2cccc4ccsc42)[C@H]3C(=O)[O-])c2csc(N)n2)C(=O)[O-])c(O)c1[O-]	ZINC000095610861	562784659	/nfs/dbraw/zinc/78/46/59/562784659.db2.gz	OJIBEVYMRPFNJR-PXIBONJGSA-O	-2	3	736.790	1.783	1	30		KDEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C([O-])c7c(O)cccc7[C@@]6(C)O)C(=O)[C@]5(O)C4=O)CC3)cc21	ZINC000095613081	562786073	/nfs/dbraw/zinc/78/60/73/562786073.db2.gz	JHAMQIVMKUUJEW-LCRMFQSCSA-N	-3	3	775.787	1.368	1	30		KDEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@]5(O)C(=O)C6=C([O-])c7c(O)cccc7[C@@](C)(O)[C@H]6C[C@H]5[C@H](N(C)C)C4=O)CC3)cc21	ZINC000095613081	562786072	/nfs/dbraw/zinc/78/60/72/562786072.db2.gz	JHAMQIVMKUUJEW-LCRMFQSCSA-N	-3	3	775.787	1.368	1	30		KDEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C([O-])c7c(O)cccc7[C@@]6(C)O)C(=O)[C@]5(O)C4=O)[C@H](C)C3)c(F)c21	ZINC000095613227	562786142	/nfs/dbraw/zinc/78/61/42/562786142.db2.gz	LMEWEHRJKKRTIA-LCOOASBKSA-N	-3	3	807.804	1.896	1	30		KDEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@]5(O)C(=O)C6=C([O-])c7c(O)cccc7[C@@](C)(O)[C@H]6C[C@H]5[C@H](N(C)C)C4=O)[C@H](C)C3)c(F)c21	ZINC000095613227	562786141	/nfs/dbraw/zinc/78/61/41/562786141.db2.gz	LMEWEHRJKKRTIA-LCOOASBKSA-N	-3	3	807.804	1.896	1	30		KDEFHL
COc1ccc(-c2oc3c(C[C@H]4OC4(C)C)c([O-])cc([O-])c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000095913852	560056285	/nfs/dbraw/zinc/05/62/85/560056285.db2.gz	SJIIURCADOARFK-GOSBYASKSA-N	-2	3	530.526	1.806	1	30	biogenic,in-vitro	KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccccc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100753995	562807399	/nfs/dbraw/zinc/80/73/99/562807399.db2.gz	IBCXTZMHDXWPGW-SBPOKIJDSA-N	-2	3	552.605	1.268	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccccc4)[C@H]3[C@H](O)[C@H]12	ZINC000100753999	562807422	/nfs/dbraw/zinc/80/74/22/562807422.db2.gz	IBCXTZMHDXWPGW-XOTBRKJASA-N	-2	3	552.605	1.268	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccccc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754006	562807341	/nfs/dbraw/zinc/80/73/41/562807341.db2.gz	IBCXTZMHDXWPGW-XYQFFVNOSA-N	-2	3	552.605	1.268	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccccc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754010	562807434	/nfs/dbraw/zinc/80/74/34/562807434.db2.gz	IBCXTZMHDXWPGW-XGONBWKDSA-N	-2	3	552.605	1.268	1	30		KDEFHL
CCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754055	562807345	/nfs/dbraw/zinc/80/73/45/562807345.db2.gz	AXVDAFVBOYJDPC-ABQFALFBSA-N	-2	3	532.615	1.166	1	30		KDEFHL
CCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754055	562807344	/nfs/dbraw/zinc/80/73/44/562807344.db2.gz	AXVDAFVBOYJDPC-ABQFALFBSA-N	-2	3	532.615	1.166	1	30		KDEFHL
CCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754062	562807410	/nfs/dbraw/zinc/80/74/10/562807410.db2.gz	AXVDAFVBOYJDPC-VAUOWGLBSA-N	-2	3	532.615	1.166	1	30		KDEFHL
CCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754062	562807409	/nfs/dbraw/zinc/80/74/09/562807409.db2.gz	AXVDAFVBOYJDPC-VAUOWGLBSA-N	-2	3	532.615	1.166	1	30		KDEFHL
CCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754068	562807430	/nfs/dbraw/zinc/80/74/30/562807430.db2.gz	AXVDAFVBOYJDPC-XZFDCYQZSA-N	-2	3	532.615	1.166	1	30		KDEFHL
CCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754068	562807429	/nfs/dbraw/zinc/80/74/29/562807429.db2.gz	AXVDAFVBOYJDPC-XZFDCYQZSA-N	-2	3	532.615	1.166	1	30		KDEFHL
CCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754072	562807395	/nfs/dbraw/zinc/80/73/95/562807395.db2.gz	AXVDAFVBOYJDPC-YVVISMRHSA-N	-2	3	532.615	1.166	1	30		KDEFHL
CCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754072	562807394	/nfs/dbraw/zinc/80/73/94/562807394.db2.gz	AXVDAFVBOYJDPC-YVVISMRHSA-N	-2	3	532.615	1.166	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccccc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754085	562807366	/nfs/dbraw/zinc/80/73/66/562807366.db2.gz	RQFVKESTPDNSQF-SWHKYAELSA-N	-2	3	566.632	1.409	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccccc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754085	562807365	/nfs/dbraw/zinc/80/73/65/562807365.db2.gz	RQFVKESTPDNSQF-SWHKYAELSA-N	-2	3	566.632	1.409	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccccc4)[C@H]3[C@H](O)[C@H]12	ZINC000100754089	562807426	/nfs/dbraw/zinc/80/74/26/562807426.db2.gz	RQFVKESTPDNSQF-WJBMPOMYSA-N	-2	3	566.632	1.409	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccccc4)[C@H]3[C@H](O)[C@H]12	ZINC000100754089	562807425	/nfs/dbraw/zinc/80/74/25/562807425.db2.gz	RQFVKESTPDNSQF-WJBMPOMYSA-N	-2	3	566.632	1.409	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccccc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754092	562807438	/nfs/dbraw/zinc/80/74/38/562807438.db2.gz	RQFVKESTPDNSQF-PHQIYCKQSA-N	-2	3	566.632	1.409	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccccc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754092	562807437	/nfs/dbraw/zinc/80/74/37/562807437.db2.gz	RQFVKESTPDNSQF-PHQIYCKQSA-N	-2	3	566.632	1.409	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccccc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754099	562807449	/nfs/dbraw/zinc/80/74/49/562807449.db2.gz	RQFVKESTPDNSQF-JUUUHTCISA-N	-2	3	566.632	1.409	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccccc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754099	562807448	/nfs/dbraw/zinc/80/74/48/562807448.db2.gz	RQFVKESTPDNSQF-JUUUHTCISA-N	-2	3	566.632	1.409	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCCC4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754106	562807377	/nfs/dbraw/zinc/80/73/77/562807377.db2.gz	HYCVENHJHWGJDJ-SBPOKIJDSA-N	-2	3	558.653	1.542	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCCC4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754106	562807376	/nfs/dbraw/zinc/80/73/76/562807376.db2.gz	HYCVENHJHWGJDJ-SBPOKIJDSA-N	-2	3	558.653	1.542	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000100754112	562807391	/nfs/dbraw/zinc/80/73/91/562807391.db2.gz	HYCVENHJHWGJDJ-XOTBRKJASA-N	-2	3	558.653	1.542	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000100754112	562807390	/nfs/dbraw/zinc/80/73/90/562807390.db2.gz	HYCVENHJHWGJDJ-XOTBRKJASA-N	-2	3	558.653	1.542	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCCC4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754119	562807414	/nfs/dbraw/zinc/80/74/14/562807414.db2.gz	HYCVENHJHWGJDJ-XYQFFVNOSA-N	-2	3	558.653	1.542	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCCC4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754119	562807413	/nfs/dbraw/zinc/80/74/13/562807413.db2.gz	HYCVENHJHWGJDJ-XYQFFVNOSA-N	-2	3	558.653	1.542	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCCC4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754126	562807373	/nfs/dbraw/zinc/80/73/73/562807373.db2.gz	HYCVENHJHWGJDJ-XGONBWKDSA-N	-2	3	558.653	1.542	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCCC4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754126	562807372	/nfs/dbraw/zinc/80/73/72/562807372.db2.gz	HYCVENHJHWGJDJ-XGONBWKDSA-N	-2	3	558.653	1.542	1	30		KDEFHL
COc1ccc(SC[C@H]2c3cccc(O)c3C([O-])=C3C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@@H]32)cc1	ZINC000100754194	562807489	/nfs/dbraw/zinc/80/74/89/562807489.db2.gz	GPNZCSGRGOIAPN-SWHKYAELSA-N	-2	3	582.631	1.433	1	30		KDEFHL
COc1ccc(SC[C@H]2c3cccc(O)c3C([O-])=C3C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]4[C@@H](O)[C@@H]32)cc1	ZINC000100754196	562807475	/nfs/dbraw/zinc/80/74/75/562807475.db2.gz	GPNZCSGRGOIAPN-WJBMPOMYSA-N	-2	3	582.631	1.433	1	30		KDEFHL
COc1ccc(SC[C@H]2c3cccc(O)c3C([O-])=C3C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]32)cc1	ZINC000100754199	562807557	/nfs/dbraw/zinc/80/75/57/562807557.db2.gz	GPNZCSGRGOIAPN-PHQIYCKQSA-N	-2	3	582.631	1.433	1	30		KDEFHL
COc1ccc(SC[C@H]2c3cccc(O)c3C([O-])=C3C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]4[C@@H](O)[C@H]32)cc1	ZINC000100754203	562807543	/nfs/dbraw/zinc/80/75/43/562807543.db2.gz	GPNZCSGRGOIAPN-JUUUHTCISA-N	-2	3	582.631	1.433	1	30		KDEFHL
CCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754205	562807537	/nfs/dbraw/zinc/80/75/37/562807537.db2.gz	FNOFKXPIODZCGQ-XYQFFVNOSA-N	-2	3	560.669	1.946	1	30		KDEFHL
CCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754205	562807536	/nfs/dbraw/zinc/80/75/36/562807536.db2.gz	FNOFKXPIODZCGQ-XYQFFVNOSA-N	-2	3	560.669	1.946	1	30		KDEFHL
CCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754210	562807513	/nfs/dbraw/zinc/80/75/13/562807513.db2.gz	FNOFKXPIODZCGQ-XGONBWKDSA-N	-2	3	560.669	1.946	1	30		KDEFHL
CCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754210	562807512	/nfs/dbraw/zinc/80/75/12/562807512.db2.gz	FNOFKXPIODZCGQ-XGONBWKDSA-N	-2	3	560.669	1.946	1	30		KDEFHL
CCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754212	562807497	/nfs/dbraw/zinc/80/74/97/562807497.db2.gz	FNOFKXPIODZCGQ-SBPOKIJDSA-N	-2	3	560.669	1.946	1	30		KDEFHL
CCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754212	562807496	/nfs/dbraw/zinc/80/74/96/562807496.db2.gz	FNOFKXPIODZCGQ-SBPOKIJDSA-N	-2	3	560.669	1.946	1	30		KDEFHL
CCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754215	562807525	/nfs/dbraw/zinc/80/75/25/562807525.db2.gz	FNOFKXPIODZCGQ-XOTBRKJASA-N	-2	3	560.669	1.946	1	30		KDEFHL
CCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754215	562807524	/nfs/dbraw/zinc/80/75/24/562807524.db2.gz	FNOFKXPIODZCGQ-XOTBRKJASA-N	-2	3	560.669	1.946	1	30		KDEFHL
CC(C)CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754216	562807479	/nfs/dbraw/zinc/80/74/79/562807479.db2.gz	ACIHDBXDAVSHPZ-SWOHQMPDSA-N	-2	3	546.642	1.412	1	30		KDEFHL
CC(C)CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754216	562807478	/nfs/dbraw/zinc/80/74/78/562807478.db2.gz	ACIHDBXDAVSHPZ-SWOHQMPDSA-N	-2	3	546.642	1.412	1	30		KDEFHL
CC(C)CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754219	562807472	/nfs/dbraw/zinc/80/74/72/562807472.db2.gz	ACIHDBXDAVSHPZ-UESCUMHFSA-N	-2	3	546.642	1.412	1	30		KDEFHL
CC(C)CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754219	562807471	/nfs/dbraw/zinc/80/74/71/562807471.db2.gz	ACIHDBXDAVSHPZ-UESCUMHFSA-N	-2	3	546.642	1.412	1	30		KDEFHL
CC(C)CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754222	562807453	/nfs/dbraw/zinc/80/74/53/562807453.db2.gz	ACIHDBXDAVSHPZ-FZDVZKAVSA-N	-2	3	546.642	1.412	1	30		KDEFHL
CC(C)CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754222	562807452	/nfs/dbraw/zinc/80/74/52/562807452.db2.gz	ACIHDBXDAVSHPZ-FZDVZKAVSA-N	-2	3	546.642	1.412	1	30		KDEFHL
CC(C)CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754227	562807517	/nfs/dbraw/zinc/80/75/17/562807517.db2.gz	ACIHDBXDAVSHPZ-HBYADBGTSA-N	-2	3	546.642	1.412	1	30		KDEFHL
CC(C)CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754227	562807516	/nfs/dbraw/zinc/80/75/16/562807516.db2.gz	ACIHDBXDAVSHPZ-HBYADBGTSA-N	-2	3	546.642	1.412	1	30		KDEFHL
CC(C)CSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754232	562807509	/nfs/dbraw/zinc/80/75/09/562807509.db2.gz	KZESLXRHSKLLBC-ABQFALFBSA-N	-2	3	532.615	1.022	1	30		KDEFHL
CC(C)CSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754232	562807508	/nfs/dbraw/zinc/80/75/08/562807508.db2.gz	KZESLXRHSKLLBC-ABQFALFBSA-N	-2	3	532.615	1.022	1	30		KDEFHL
CC(C)CSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754234	562807533	/nfs/dbraw/zinc/80/75/33/562807533.db2.gz	KZESLXRHSKLLBC-VAUOWGLBSA-N	-2	3	532.615	1.022	1	30		KDEFHL
CC(C)CSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754234	562807532	/nfs/dbraw/zinc/80/75/32/562807532.db2.gz	KZESLXRHSKLLBC-VAUOWGLBSA-N	-2	3	532.615	1.022	1	30		KDEFHL
CC(C)CSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754242	562807464	/nfs/dbraw/zinc/80/74/64/562807464.db2.gz	KZESLXRHSKLLBC-XZFDCYQZSA-N	-2	3	532.615	1.022	1	30		KDEFHL
CC(C)CSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754242	562807463	/nfs/dbraw/zinc/80/74/63/562807463.db2.gz	KZESLXRHSKLLBC-XZFDCYQZSA-N	-2	3	532.615	1.022	1	30		KDEFHL
CC(C)CSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754246	562807501	/nfs/dbraw/zinc/80/75/01/562807501.db2.gz	KZESLXRHSKLLBC-YVVISMRHSA-N	-2	3	532.615	1.022	1	30		KDEFHL
CC(C)CSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754246	562807500	/nfs/dbraw/zinc/80/75/00/562807500.db2.gz	KZESLXRHSKLLBC-YVVISMRHSA-N	-2	3	532.615	1.022	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754267	562807460	/nfs/dbraw/zinc/80/74/60/562807460.db2.gz	CDXAKQAOVGJCNF-FZDVZKAVSA-N	-2	3	544.626	1.152	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754267	562807459	/nfs/dbraw/zinc/80/74/59/562807459.db2.gz	CDXAKQAOVGJCNF-FZDVZKAVSA-N	-2	3	544.626	1.152	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000100754272	562807483	/nfs/dbraw/zinc/80/74/83/562807483.db2.gz	CDXAKQAOVGJCNF-HBYADBGTSA-N	-2	3	544.626	1.152	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000100754272	562807482	/nfs/dbraw/zinc/80/74/82/562807482.db2.gz	CDXAKQAOVGJCNF-HBYADBGTSA-N	-2	3	544.626	1.152	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754275	562807551	/nfs/dbraw/zinc/80/75/51/562807551.db2.gz	CDXAKQAOVGJCNF-SWOHQMPDSA-N	-2	3	544.626	1.152	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754275	562807550	/nfs/dbraw/zinc/80/75/50/562807550.db2.gz	CDXAKQAOVGJCNF-SWOHQMPDSA-N	-2	3	544.626	1.152	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754277	562807521	/nfs/dbraw/zinc/80/75/21/562807521.db2.gz	CDXAKQAOVGJCNF-UESCUMHFSA-N	-2	3	544.626	1.152	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754277	562807520	/nfs/dbraw/zinc/80/75/20/562807520.db2.gz	CDXAKQAOVGJCNF-UESCUMHFSA-N	-2	3	544.626	1.152	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC(C)(C)C)[C@H]3[C@H](O)[C@H]12	ZINC000100754304	562807628	/nfs/dbraw/zinc/80/76/28/562807628.db2.gz	JZEGWEVJSMZTCF-HQYMJWJWSA-N	-2	3	532.615	1.008	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC(C)(C)C)[C@H]3[C@H](O)[C@H]12	ZINC000100754304	562807627	/nfs/dbraw/zinc/80/76/27/562807627.db2.gz	JZEGWEVJSMZTCF-HQYMJWJWSA-N	-2	3	532.615	1.008	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC(C)(C)C)[C@@H]3[C@H](O)[C@H]12	ZINC000100754307	562807624	/nfs/dbraw/zinc/80/76/24/562807624.db2.gz	JZEGWEVJSMZTCF-DKTAAJHYSA-N	-2	3	532.615	1.008	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC(C)(C)C)[C@@H]3[C@H](O)[C@H]12	ZINC000100754307	562807623	/nfs/dbraw/zinc/80/76/23/562807623.db2.gz	JZEGWEVJSMZTCF-DKTAAJHYSA-N	-2	3	532.615	1.008	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC(C)(C)C)[C@H]3[C@H](O)[C@@H]12	ZINC000100754313	562807650	/nfs/dbraw/zinc/80/76/50/562807650.db2.gz	JZEGWEVJSMZTCF-XOVGCWOJSA-N	-2	3	532.615	1.008	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC(C)(C)C)[C@H]3[C@H](O)[C@@H]12	ZINC000100754313	562807649	/nfs/dbraw/zinc/80/76/49/562807649.db2.gz	JZEGWEVJSMZTCF-XOVGCWOJSA-N	-2	3	532.615	1.008	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC(C)(C)C)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754317	562807639	/nfs/dbraw/zinc/80/76/39/562807639.db2.gz	JZEGWEVJSMZTCF-ZBNMVKQBSA-N	-2	3	532.615	1.008	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC(C)(C)C)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754317	562807638	/nfs/dbraw/zinc/80/76/38/562807638.db2.gz	JZEGWEVJSMZTCF-ZBNMVKQBSA-N	-2	3	532.615	1.008	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccc(Cl)cc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754397	562807584	/nfs/dbraw/zinc/80/75/84/562807584.db2.gz	VXVSCWXRYSFXCZ-SBPOKIJDSA-N	-2	3	587.050	1.922	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccc(Cl)cc4)[C@H]3[C@H](O)[C@H]12	ZINC000100754401	562807635	/nfs/dbraw/zinc/80/76/35/562807635.db2.gz	VXVSCWXRYSFXCZ-XOTBRKJASA-N	-2	3	587.050	1.922	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccc(Cl)cc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754406	562807642	/nfs/dbraw/zinc/80/76/42/562807642.db2.gz	VXVSCWXRYSFXCZ-XYQFFVNOSA-N	-2	3	587.050	1.922	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccc(Cl)cc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754409	562807620	/nfs/dbraw/zinc/80/76/20/562807620.db2.gz	VXVSCWXRYSFXCZ-XGONBWKDSA-N	-2	3	587.050	1.922	1	30		KDEFHL
Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@@H](O)[C@@H]1[C@H]1c2c([O-])c4c(c(O)c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774268	574418646	/nfs/dbraw/zinc/41/86/46/574418646.db2.gz	VNIPLHKVUIWVEN-BTTLWHBDSA-N	-2	3	574.494	1.672	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@@H](O)[C@@H]1[C@H]1c2c(O)c4c(c([O-])c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774268	574418645	/nfs/dbraw/zinc/41/86/45/574418645.db2.gz	VNIPLHKVUIWVEN-BTTLWHBDSA-N	-2	3	574.494	1.672	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@H](O)[C@@H]1[C@H]1c2c([O-])c4c(c(O)c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774271	574418634	/nfs/dbraw/zinc/41/86/34/574418634.db2.gz	VNIPLHKVUIWVEN-ZOLMSGHSSA-N	-2	3	574.494	1.672	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@H](O)[C@@H]1[C@H]1c2c(O)c4c(c([O-])c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774271	574418633	/nfs/dbraw/zinc/41/86/33/574418633.db2.gz	VNIPLHKVUIWVEN-ZOLMSGHSSA-N	-2	3	574.494	1.672	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@@H](O)[C@H]1[C@H]1c2c([O-])c4c(c(O)c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774273	574418628	/nfs/dbraw/zinc/41/86/28/574418628.db2.gz	VNIPLHKVUIWVEN-RBJLYJAOSA-N	-2	3	574.494	1.672	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@@H](O)[C@H]1[C@H]1c2c(O)c4c(c([O-])c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774273	574418627	/nfs/dbraw/zinc/41/86/27/574418627.db2.gz	VNIPLHKVUIWVEN-RBJLYJAOSA-N	-2	3	574.494	1.672	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@H](O)[C@H]1[C@H]1c2c([O-])c4c(c(O)c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774275	574418642	/nfs/dbraw/zinc/41/86/42/574418642.db2.gz	VNIPLHKVUIWVEN-TWBHCDLESA-N	-2	3	574.494	1.672	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@H](O)[C@H]1[C@H]1c2c(O)c4c(c([O-])c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774275	574418641	/nfs/dbraw/zinc/41/86/41/574418641.db2.gz	VNIPLHKVUIWVEN-TWBHCDLESA-N	-2	3	574.494	1.672	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C2[O-])C(=O)C[C@@H](O)[C@@H]1[C@H]1c2c(O)c4c(c([O-])c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774279	571819275	/nfs/dbraw/zinc/81/92/75/571819275.db2.gz	ZXFJPTIAJDFMNM-ZCYAVNGTSA-N	-2	3	558.495	1.966	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C2[O-])C(=O)C[C@H](O)[C@@H]1[C@H]1c2c(O)c4c(c([O-])c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774280	571819263	/nfs/dbraw/zinc/81/92/63/571819263.db2.gz	ZXFJPTIAJDFMNM-OENWRQFPSA-N	-2	3	558.495	1.966	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C2[O-])C(=O)C[C@@H](O)[C@H]1[C@H]1c2c(O)c4c(c([O-])c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774282	571819300	/nfs/dbraw/zinc/81/93/00/571819300.db2.gz	ZXFJPTIAJDFMNM-IFYAIFBCSA-N	-2	3	558.495	1.966	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C2[O-])C(=O)C[C@H](O)[C@H]1[C@H]1c2c(O)c4c(c([O-])c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O	ZINC000100774284	571819255	/nfs/dbraw/zinc/81/92/55/571819255.db2.gz	ZXFJPTIAJDFMNM-UYGUJOEVSA-N	-2	3	558.495	1.966	1	30	endogenous,in-man	KDEFHL
C[C@H]1c2ccc(-c3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100820807	562808117	/nfs/dbraw/zinc/80/81/17/562808117.db2.gz	XWZIKBSHYVYGPW-PYTLKIAHSA-N	-2	3	520.538	1.319	1	30		KDEFHL
C[C@H]1c2ccc(-c3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100820807	562808116	/nfs/dbraw/zinc/80/81/16/562808116.db2.gz	XWZIKBSHYVYGPW-PYTLKIAHSA-N	-2	3	520.538	1.319	1	30		KDEFHL
C[C@H]1c2ccc(-c3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100820808	562808108	/nfs/dbraw/zinc/80/81/08/562808108.db2.gz	XWZIKBSHYVYGPW-GMKQTANNSA-N	-2	3	520.538	1.319	1	30		KDEFHL
C[C@H]1c2ccc(-c3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100820808	562808107	/nfs/dbraw/zinc/80/81/07/562808107.db2.gz	XWZIKBSHYVYGPW-GMKQTANNSA-N	-2	3	520.538	1.319	1	30		KDEFHL
C[C@H]1c2ccc(-c3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100820810	562808124	/nfs/dbraw/zinc/80/81/24/562808124.db2.gz	XWZIKBSHYVYGPW-AGUQABAASA-N	-2	3	520.538	1.319	1	30		KDEFHL
C[C@H]1c2ccc(-c3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100820810	562808123	/nfs/dbraw/zinc/80/81/23/562808123.db2.gz	XWZIKBSHYVYGPW-AGUQABAASA-N	-2	3	520.538	1.319	1	30		KDEFHL
C[C@H]1c2ccc(-c3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100820811	562808113	/nfs/dbraw/zinc/80/81/13/562808113.db2.gz	XWZIKBSHYVYGPW-SIOUMGEZSA-N	-2	3	520.538	1.319	1	30		KDEFHL
C[C@H]1c2ccc(-c3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100820811	562808112	/nfs/dbraw/zinc/80/81/12/562808112.db2.gz	XWZIKBSHYVYGPW-SIOUMGEZSA-N	-2	3	520.538	1.319	1	30		KDEFHL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](C[S@](=O)c2cn[n-]n2)C(=O)[O-])c(F)c1	ZINC000100901315	581093944	/nfs/dbraw/zinc/09/39/44/581093944.db2.gz	PBRLAIYGVIYVMT-BFZBUFPFSA-N	-2	3	565.587	1.840	1	30		KDEFHL
CN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]4C[C@@H]2C3)cc1	ZINC000101033365	562808754	/nfs/dbraw/zinc/80/87/54/562808754.db2.gz	OHUXOKLORSENHT-KPYXRXEESA-N	-2	3	619.675	1.348	1	30		KDEFHL
CN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]4C[C@@H]2C3)cc1	ZINC000101033365	562808753	/nfs/dbraw/zinc/80/87/53/562808753.db2.gz	OHUXOKLORSENHT-KPYXRXEESA-N	-2	3	619.675	1.348	1	30		KDEFHL
CN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]4C[C@H]2C3)cc1	ZINC000101033367	562808749	/nfs/dbraw/zinc/80/87/49/562808749.db2.gz	OHUXOKLORSENHT-YOQMIOLBSA-N	-2	3	619.675	1.348	1	30		KDEFHL
CN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]4C[C@H]2C3)cc1	ZINC000101033367	562808748	/nfs/dbraw/zinc/80/87/48/562808748.db2.gz	OHUXOKLORSENHT-YOQMIOLBSA-N	-2	3	619.675	1.348	1	30		KDEFHL
CN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1	ZINC000101033368	562808766	/nfs/dbraw/zinc/80/87/66/562808766.db2.gz	OHUXOKLORSENHT-QZQGDORTSA-N	-2	3	619.675	1.348	1	30		KDEFHL
CN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1	ZINC000101033368	562808765	/nfs/dbraw/zinc/80/87/65/562808765.db2.gz	OHUXOKLORSENHT-QZQGDORTSA-N	-2	3	619.675	1.348	1	30		KDEFHL
CN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]4C[C@H]2C3)cc1	ZINC000101033370	562808742	/nfs/dbraw/zinc/80/87/42/562808742.db2.gz	OHUXOKLORSENHT-ZCFOLLJXSA-N	-2	3	619.675	1.348	1	30		KDEFHL
CN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@H]2C3)cc1	ZINC000101033370	562808741	/nfs/dbraw/zinc/80/87/41/562808741.db2.gz	OHUXOKLORSENHT-ZCFOLLJXSA-N	-2	3	619.675	1.348	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034113	562808819	/nfs/dbraw/zinc/80/88/19/562808819.db2.gz	RIWSVMUYRPRWRS-QRHIAXOQSA-N	-2	3	576.606	1.282	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034113	562808818	/nfs/dbraw/zinc/80/88/18/562808818.db2.gz	RIWSVMUYRPRWRS-QRHIAXOQSA-N	-2	3	576.606	1.282	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034114	562808785	/nfs/dbraw/zinc/80/87/85/562808785.db2.gz	RIWSVMUYRPRWRS-UZKSRJBESA-N	-2	3	576.606	1.282	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034114	562808784	/nfs/dbraw/zinc/80/87/84/562808784.db2.gz	RIWSVMUYRPRWRS-UZKSRJBESA-N	-2	3	576.606	1.282	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034117	562808812	/nfs/dbraw/zinc/80/88/12/562808812.db2.gz	RIWSVMUYRPRWRS-ZMFZOEAXSA-N	-2	3	576.606	1.282	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034117	562808811	/nfs/dbraw/zinc/80/88/11/562808811.db2.gz	RIWSVMUYRPRWRS-ZMFZOEAXSA-N	-2	3	576.606	1.282	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034118	562808776	/nfs/dbraw/zinc/80/87/76/562808776.db2.gz	RIWSVMUYRPRWRS-MKCQCFOLSA-N	-2	3	576.606	1.282	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034118	562808775	/nfs/dbraw/zinc/80/87/75/562808775.db2.gz	RIWSVMUYRPRWRS-MKCQCFOLSA-N	-2	3	576.606	1.282	1	30		KDEFHL
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3C[C@@H]1C2	ZINC000101034551	562808823	/nfs/dbraw/zinc/80/88/23/562808823.db2.gz	DQRRRTXDNZWPEN-GDYXKLDKSA-N	-2	3	590.633	1.591	1	30		KDEFHL
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@@H]1C2	ZINC000101034551	562808822	/nfs/dbraw/zinc/80/88/22/562808822.db2.gz	DQRRRTXDNZWPEN-GDYXKLDKSA-N	-2	3	590.633	1.591	1	30		KDEFHL
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3C[C@H]1C2	ZINC000101034552	562808794	/nfs/dbraw/zinc/80/87/94/562808794.db2.gz	DQRRRTXDNZWPEN-DVFXGFQMSA-N	-2	3	590.633	1.591	1	30		KDEFHL
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@H]1C2	ZINC000101034552	562808793	/nfs/dbraw/zinc/80/87/93/562808793.db2.gz	DQRRRTXDNZWPEN-DVFXGFQMSA-N	-2	3	590.633	1.591	1	30		KDEFHL
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3C[C@@H]1C2	ZINC000101034553	562808816	/nfs/dbraw/zinc/80/88/16/562808816.db2.gz	DQRRRTXDNZWPEN-JAUYKFLISA-N	-2	3	590.633	1.591	1	30		KDEFHL
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2	ZINC000101034553	562808815	/nfs/dbraw/zinc/80/88/15/562808815.db2.gz	DQRRRTXDNZWPEN-JAUYKFLISA-N	-2	3	590.633	1.591	1	30		KDEFHL
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3C[C@H]1C2	ZINC000101034555	562808799	/nfs/dbraw/zinc/80/87/99/562808799.db2.gz	DQRRRTXDNZWPEN-RMXFXRDXSA-N	-2	3	590.633	1.591	1	30		KDEFHL
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@H]1C2	ZINC000101034555	562808798	/nfs/dbraw/zinc/80/87/98/562808798.db2.gz	DQRRRTXDNZWPEN-RMXFXRDXSA-N	-2	3	590.633	1.591	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2cccs2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034783	562808806	/nfs/dbraw/zinc/80/88/06/562808806.db2.gz	YFIMIVYYLZLJFT-CBZIWWEOSA-N	-2	3	582.635	1.344	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2cccs2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034783	562808805	/nfs/dbraw/zinc/80/88/05/562808805.db2.gz	YFIMIVYYLZLJFT-CBZIWWEOSA-N	-2	3	582.635	1.344	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2cccs2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034784	562808782	/nfs/dbraw/zinc/80/87/82/562808782.db2.gz	YFIMIVYYLZLJFT-WGNDBVHPSA-N	-2	3	582.635	1.344	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2cccs2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034784	562808781	/nfs/dbraw/zinc/80/87/81/562808781.db2.gz	YFIMIVYYLZLJFT-WGNDBVHPSA-N	-2	3	582.635	1.344	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2cccs2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034785	562808827	/nfs/dbraw/zinc/80/88/27/562808827.db2.gz	YFIMIVYYLZLJFT-AFIPXEKOSA-N	-2	3	582.635	1.344	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2cccs2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034785	562808826	/nfs/dbraw/zinc/80/88/26/562808826.db2.gz	YFIMIVYYLZLJFT-AFIPXEKOSA-N	-2	3	582.635	1.344	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2cccs2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034787	562808851	/nfs/dbraw/zinc/80/88/51/562808851.db2.gz	YFIMIVYYLZLJFT-BQNNJVOVSA-N	-2	3	582.635	1.344	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2cccs2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034787	562808850	/nfs/dbraw/zinc/80/88/50/562808850.db2.gz	YFIMIVYYLZLJFT-BQNNJVOVSA-N	-2	3	582.635	1.344	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101391441	562810543	/nfs/dbraw/zinc/81/05/43/562810543.db2.gz	FQAMLMUPOUBWRW-TUTWTNGLSA-N	-2	3	594.596	1.421	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101391441	562810542	/nfs/dbraw/zinc/81/05/42/562810542.db2.gz	FQAMLMUPOUBWRW-TUTWTNGLSA-N	-2	3	594.596	1.421	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101391445	562810513	/nfs/dbraw/zinc/81/05/13/562810513.db2.gz	FQAMLMUPOUBWRW-KRGZVBFDSA-N	-2	3	594.596	1.421	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101391445	562810512	/nfs/dbraw/zinc/81/05/12/562810512.db2.gz	FQAMLMUPOUBWRW-KRGZVBFDSA-N	-2	3	594.596	1.421	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101391449	562810526	/nfs/dbraw/zinc/81/05/26/562810526.db2.gz	FQAMLMUPOUBWRW-HUPYVHPHSA-N	-2	3	594.596	1.421	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101391449	562810525	/nfs/dbraw/zinc/81/05/25/562810525.db2.gz	FQAMLMUPOUBWRW-HUPYVHPHSA-N	-2	3	594.596	1.421	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101391454	562810553	/nfs/dbraw/zinc/81/05/53/562810553.db2.gz	FQAMLMUPOUBWRW-BNGSXAQQSA-N	-2	3	594.596	1.421	1	30		KDEFHL
CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101391454	562810552	/nfs/dbraw/zinc/81/05/52/562810552.db2.gz	FQAMLMUPOUBWRW-BNGSXAQQSA-N	-2	3	594.596	1.421	1	30		KDEFHL
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102166244	562812786	/nfs/dbraw/zinc/81/27/86/562812786.db2.gz	OSDYLAHNHBLTQR-KZILNABDSA-N	-2	3	596.681	1.939	1	30		KDEFHL
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102166244	562812785	/nfs/dbraw/zinc/81/27/85/562812785.db2.gz	OSDYLAHNHBLTQR-KZILNABDSA-N	-2	3	596.681	1.939	1	30		KDEFHL
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102166249	562812782	/nfs/dbraw/zinc/81/27/82/562812782.db2.gz	OSDYLAHNHBLTQR-UXWXPNOTSA-N	-2	3	596.681	1.939	1	30		KDEFHL
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102166249	562812781	/nfs/dbraw/zinc/81/27/81/562812781.db2.gz	OSDYLAHNHBLTQR-UXWXPNOTSA-N	-2	3	596.681	1.939	1	30		KDEFHL
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102166255	562812760	/nfs/dbraw/zinc/81/27/60/562812760.db2.gz	OSDYLAHNHBLTQR-FZLYOREVSA-N	-2	3	596.681	1.939	1	30		KDEFHL
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102166255	562812759	/nfs/dbraw/zinc/81/27/59/562812759.db2.gz	OSDYLAHNHBLTQR-FZLYOREVSA-N	-2	3	596.681	1.939	1	30		KDEFHL
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102166259	562812802	/nfs/dbraw/zinc/81/28/02/562812802.db2.gz	OSDYLAHNHBLTQR-PEQOZMLISA-N	-2	3	596.681	1.939	1	30		KDEFHL
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102166259	562812801	/nfs/dbraw/zinc/81/28/01/562812801.db2.gz	OSDYLAHNHBLTQR-PEQOZMLISA-N	-2	3	596.681	1.939	1	30		KDEFHL
Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C2[O-])C(=O)C[C@H](O)[C@H]1[C@H]1c2c(O)c4c(c([O-])c2C(=O)[C@@H]3[C@H]1O)C(=O)C=C(C)C4=O	ZINC000105564721	571843694	/nfs/dbraw/zinc/84/36/94/571843694.db2.gz	ZXFJPTIAJDFMNM-YZQVORKWSA-N	-2	3	558.495	1.966	1	30	endogenous,in-man	KDEFHL
Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C2[O-])C(=O)C[C@H](O)[C@@H]1[C@H]1c2c(O)c4c(c([O-])c2C(=O)[C@@H]3[C@H]1O)C(=O)C=C(C)C4=O	ZINC000105564725	571843782	/nfs/dbraw/zinc/84/37/82/571843782.db2.gz	ZXFJPTIAJDFMNM-WEKUMGKESA-N	-2	3	558.495	1.966	1	30	endogenous,in-man	KDEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150551918	562844595	/nfs/dbraw/zinc/84/45/95/562844595.db2.gz	BKPBLWYHQHQOQK-OPTIDSNASA-N	-3	3	647.106	1.484	1	30		KDEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150551918	562844594	/nfs/dbraw/zinc/84/45/94/562844594.db2.gz	BKPBLWYHQHQOQK-OPTIDSNASA-N	-3	3	647.106	1.484	1	30		KDEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150551921	562844599	/nfs/dbraw/zinc/84/45/99/562844599.db2.gz	BKPBLWYHQHQOQK-CVLXINHDSA-N	-3	3	647.106	1.484	1	30		KDEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150551921	562844598	/nfs/dbraw/zinc/84/45/98/562844598.db2.gz	BKPBLWYHQHQOQK-CVLXINHDSA-N	-3	3	647.106	1.484	1	30		KDEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150551924	562844591	/nfs/dbraw/zinc/84/45/91/562844591.db2.gz	BKPBLWYHQHQOQK-ZYCSKVBESA-N	-3	3	647.106	1.484	1	30		KDEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150551924	562844590	/nfs/dbraw/zinc/84/45/90/562844590.db2.gz	BKPBLWYHQHQOQK-ZYCSKVBESA-N	-3	3	647.106	1.484	1	30		KDEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150551928	562844635	/nfs/dbraw/zinc/84/46/35/562844635.db2.gz	BKPBLWYHQHQOQK-XNPGHYFJSA-N	-3	3	647.106	1.484	1	30		KDEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150551928	562844634	/nfs/dbraw/zinc/84/46/34/562844634.db2.gz	BKPBLWYHQHQOQK-XNPGHYFJSA-N	-3	3	647.106	1.484	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCOCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@@H]12	ZINC000150577449	562845357	/nfs/dbraw/zinc/84/53/57/562845357.db2.gz	PRNVBFLAWFGYMZ-FFQYFHFASA-N	-2	3	643.759	1.072	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@@H]12	ZINC000150577449	562845356	/nfs/dbraw/zinc/84/53/56/562845356.db2.gz	PRNVBFLAWFGYMZ-FFQYFHFASA-N	-2	3	643.759	1.072	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCOCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000150577451	562845365	/nfs/dbraw/zinc/84/53/65/562845365.db2.gz	PRNVBFLAWFGYMZ-UZMPCLCSSA-N	-2	3	643.759	1.072	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000150577451	562845364	/nfs/dbraw/zinc/84/53/64/562845364.db2.gz	PRNVBFLAWFGYMZ-UZMPCLCSSA-N	-2	3	643.759	1.072	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCOCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@@H]12	ZINC000150577454	562845361	/nfs/dbraw/zinc/84/53/61/562845361.db2.gz	PRNVBFLAWFGYMZ-PNFQANMCSA-N	-2	3	643.759	1.072	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@@H]12	ZINC000150577454	562845360	/nfs/dbraw/zinc/84/53/60/562845360.db2.gz	PRNVBFLAWFGYMZ-PNFQANMCSA-N	-2	3	643.759	1.072	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCOCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@H]12	ZINC000150577457	562845376	/nfs/dbraw/zinc/84/53/76/562845376.db2.gz	PRNVBFLAWFGYMZ-ZKQOWDABSA-N	-2	3	643.759	1.072	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@H]12	ZINC000150577457	562845375	/nfs/dbraw/zinc/84/53/75/562845375.db2.gz	PRNVBFLAWFGYMZ-ZKQOWDABSA-N	-2	3	643.759	1.072	1	30		KDEFHL
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(C[N-]S(=O)(=O)c4cc(OCC(F)(F)F)ccc4OCC(F)(F)F)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O	ZINC000150621947	562848881	/nfs/dbraw/zinc/84/88/81/562848881.db2.gz	XYZPOCJDJVNAEO-GNFCSGOGSA-N	-2	3	867.678	1.094	1	30		KDEFHL
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC[N-]C(=O)C(F)(F)F)s3)NC(=O)[N-]C1=O)C2	ZINC000167587771	562850963	/nfs/dbraw/zinc/85/09/63/562850963.db2.gz	RPJWGBJYXNRHKM-JOCHJYFZSA-N	-2	3	520.489	1.563	1	30		KDEFHL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=S)[N-]C(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169318903	562856124	/nfs/dbraw/zinc/85/61/24/562856124.db2.gz	WHLBCNLGWROAJM-JKYIQJARSA-N	-4	3	639.676	1.423	1	30		KDEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C([O-])c7c(O)cccc7[C@@]6(C)O)C(=O)[C@]5(O)C4=O)[C@@H](C)C3)c(F)c21	ZINC000169363550	562864341	/nfs/dbraw/zinc/86/43/41/562864341.db2.gz	LMEWEHRJKKRTIA-XECALRIZSA-N	-3	3	807.804	1.896	1	30		KDEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@]5(O)C(=O)C6=C([O-])c7c(O)cccc7[C@@](C)(O)[C@H]6C[C@H]5[C@H](N(C)C)C4=O)[C@@H](C)C3)c(F)c21	ZINC000169363550	562864340	/nfs/dbraw/zinc/86/43/40/562864340.db2.gz	LMEWEHRJKKRTIA-XECALRIZSA-N	-3	3	807.804	1.896	1	30		KDEFHL
COc1cnnc([N-]S(=O)(=O)c2ccc(NCNC(=O)C3=C([O-])[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C([O-])c6c(O)cccc6[C@@]5(C)O)C(=O)[C@@]4(O)C3=O)cc2)c1OC	ZINC000169363643	562864362	/nfs/dbraw/zinc/86/43/62/562864362.db2.gz	APZBFYKVPFJHQI-IGZAZQLVSA-N	-3	3	766.786	1.094	1	30		KDEFHL
COc1cnnc([N-]S(=O)(=O)c2ccc(NCNC(=O)C3=C([O-])[C@]4(O)C(=O)C5=C([O-])c6c(O)cccc6[C@@](C)(O)[C@@H]5C[C@H]4[C@@H](N(C)C)C3=O)cc2)c1OC	ZINC000169363643	562864361	/nfs/dbraw/zinc/86/43/61/562864361.db2.gz	APZBFYKVPFJHQI-IGZAZQLVSA-N	-3	3	766.786	1.094	1	30		KDEFHL
Cc1cc([N-]S(=O)(=O)c2ccc(NCNC(=O)C3=C([O-])[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C([O-])c6c(O)cccc6[C@@]5(C)O)C(=O)[C@@]4(O)C3=O)cc2)no1	ZINC000169363744	562864357	/nfs/dbraw/zinc/86/43/57/562864357.db2.gz	KTQQHHGREARLRP-ZHUJDFGWSA-N	-3	3	709.734	1.583	1	30		KDEFHL
Cc1cc([N-]S(=O)(=O)c2ccc(NCNC(=O)C3=C([O-])[C@]4(O)C(=O)C5=C([O-])c6c(O)cccc6[C@@](C)(O)[C@@H]5C[C@H]4[C@@H](N(C)C)C3=O)cc2)no1	ZINC000169363744	562864356	/nfs/dbraw/zinc/86/43/56/562864356.db2.gz	KTQQHHGREARLRP-ZHUJDFGWSA-N	-3	3	709.734	1.583	1	30		KDEFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169368588	562864622	/nfs/dbraw/zinc/86/46/22/562864622.db2.gz	RHHCAYVLBNJYNS-VZBJLAIJSA-N	-2	3	739.546	1.992	1	30		KDEFHL
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)N[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000299854993	562891508	/nfs/dbraw/zinc/89/15/08/562891508.db2.gz	AULFSEXBWSICPG-IBGZPJMESA-N	-2	3	597.633	1.245	1	30		KDEFHL
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCCCC(=O)N[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000299862518	562893617	/nfs/dbraw/zinc/89/36/17/562893617.db2.gz	NEPQBBVCSCQBPQ-FQEVSTJZSA-N	-2	3	611.660	1.635	1	30		KDEFHL
CCCN1CC[C@@]2(C)CNc3c(O)c4c(c(F)c3[C@@H]12)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473166236	562903020	/nfs/dbraw/zinc/90/30/20/562903020.db2.gz	FHDOGPWXZSOWQP-JYTVDDDZSA-N	-2	3	584.645	1.848	1	30		KDEFHL
C[C@H]1C[C@H]2CNc3c(O)c4c(c(OC(F)(F)F)c3[C@H]2N1C)C[C@H]1C[C@H]2[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473168080	562903097	/nfs/dbraw/zinc/90/30/97/562903097.db2.gz	JPWFFQIWLZDLMD-FQHKGJQBSA-N	-2	3	622.597	1.826	1	30		KDEFHL
C[C@H]1C[C@H]2CNc3c(O)c4c(c(OC(F)(F)F)c3[C@H]2N1C)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473168080	562903096	/nfs/dbraw/zinc/90/30/96/562903096.db2.gz	JPWFFQIWLZDLMD-FQHKGJQBSA-N	-2	3	622.597	1.826	1	30		KDEFHL
C[C@@H]1C[C@H]2CNc3c(O)c4c(c(OC(F)(F)F)c3[C@H]2N1C)C[C@H]1C[C@H]2[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473168081	562903081	/nfs/dbraw/zinc/90/30/81/562903081.db2.gz	JPWFFQIWLZDLMD-IGKZZZPXSA-N	-2	3	622.597	1.826	1	30		KDEFHL
C[C@@H]1C[C@H]2CNc3c(O)c4c(c(OC(F)(F)F)c3[C@H]2N1C)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473168081	562903080	/nfs/dbraw/zinc/90/30/80/562903080.db2.gz	JPWFFQIWLZDLMD-IGKZZZPXSA-N	-2	3	622.597	1.826	1	30		KDEFHL
CCN1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170101	562903204	/nfs/dbraw/zinc/90/32/04/562903204.db2.gz	PZUHYXQAMPXLEU-GFXBZGKSSA-N	-2	3	556.591	1.068	1	30		KDEFHL
CCN1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170101	562903203	/nfs/dbraw/zinc/90/32/03/562903203.db2.gz	PZUHYXQAMPXLEU-GFXBZGKSSA-N	-2	3	556.591	1.068	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@H]2COCCN21)CN5	ZINC000473170821	562903233	/nfs/dbraw/zinc/90/32/33/562903233.db2.gz	RSTPAIZCANZZGX-JJZNZXLCSA-N	-2	3	650.607	1.207	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@H]2COCCN21)CN5	ZINC000473170821	562903232	/nfs/dbraw/zinc/90/32/32/562903232.db2.gz	RSTPAIZCANZZGX-JJZNZXLCSA-N	-2	3	650.607	1.207	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@@H]2COCCN21)CN5	ZINC000473170825	562903218	/nfs/dbraw/zinc/90/32/18/562903218.db2.gz	RSTPAIZCANZZGX-XWRGMHRNSA-N	-2	3	650.607	1.207	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@@H]2COCCN21)CN5	ZINC000473170825	562903217	/nfs/dbraw/zinc/90/32/17/562903217.db2.gz	RSTPAIZCANZZGX-XWRGMHRNSA-N	-2	3	650.607	1.207	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1C)CN5	ZINC000473170918	562903245	/nfs/dbraw/zinc/90/32/45/562903245.db2.gz	SRQRZRNQMGWSBV-ARYNXSFRSA-N	-2	3	608.570	1.438	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1C)CN5	ZINC000473170918	562903244	/nfs/dbraw/zinc/90/32/44/562903244.db2.gz	SRQRZRNQMGWSBV-ARYNXSFRSA-N	-2	3	608.570	1.438	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@@H]2CCCN21)CN5	ZINC000473171851	562903278	/nfs/dbraw/zinc/90/32/78/562903278.db2.gz	WCOBLTXDGKOEKK-JJZNZXLCSA-N	-2	3	634.608	1.970	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@@H]2CCCN21)CN5	ZINC000473171851	562903277	/nfs/dbraw/zinc/90/32/77/562903277.db2.gz	WCOBLTXDGKOEKK-JJZNZXLCSA-N	-2	3	634.608	1.970	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@H]2CCCN21)CN5	ZINC000473171857	562903265	/nfs/dbraw/zinc/90/32/65/562903265.db2.gz	WCOBLTXDGKOEKK-XWRGMHRNSA-N	-2	3	634.608	1.970	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@H]2CCCN21)CN5	ZINC000473171857	562903264	/nfs/dbraw/zinc/90/32/64/562903264.db2.gz	WCOBLTXDGKOEKK-XWRGMHRNSA-N	-2	3	634.608	1.970	1	30		KDEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1N(C)CC[C@@]1(C)CN5	ZINC000473172471	562903297	/nfs/dbraw/zinc/90/32/97/562903297.db2.gz	WWVJVHZBRCUSQX-JSVORNJZSA-N	-2	3	556.591	1.068	1	30		KDEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1N(C)CC[C@@]1(C)CN5	ZINC000473172471	562903296	/nfs/dbraw/zinc/90/32/96/562903296.db2.gz	WWVJVHZBRCUSQX-JSVORNJZSA-N	-2	3	556.591	1.068	1	30		KDEFHL
CCCCCCCC(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1[O-]	ZINC000653691083	562906706	/nfs/dbraw/zinc/90/67/06/562906706.db2.gz	NCCCMWXEUXYTAI-PFBKUSTMSA-N	-2	3	593.638	1.886	1	30		KDEFHL
COC(=O)C[C@H](C)[C@@H](O)[C@]1(C(=O)OC)CC(=O)c2c([O-])c(-c3ccc4c(c3O)C([O-])=C3C(=O)C[C@H](C)[C@@H](O)[C@]3(C(=O)OC)O4)ccc2O1	ZINC000653793317	562912815	/nfs/dbraw/zinc/91/28/15/562912815.db2.gz	VEUBVFCLSOHYHC-ZSIZJZIHSA-N	-2	3	670.620	1.902	1	30		KDEFHL