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)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)nc1C	ZINC000001105741	551609927	/nfs/dbraw/zinc/60/99/27/551609927.db2.gz	CZDCMHOITSRTFM-IBGZPJMESA-N	-1	0	510.499	3.931	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(F)cc2)nc1C	ZINC000001105742	551609889	/nfs/dbraw/zinc/60/98/89/551609889.db2.gz	CZDCMHOITSRTFM-LJQANCHMSA-N	-1	0	510.499	3.931	50	30		KHEARM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000001105753	551610075	/nfs/dbraw/zinc/61/00/75/551610075.db2.gz	JXEBGAPNFDAKMP-FQEVSTJZSA-N	-1	0	513.572	3.850	50	30		KHEARM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000001105754	551610109	/nfs/dbraw/zinc/61/01/09/551610109.db2.gz	JXEBGAPNFDAKMP-HXUWFJFHSA-N	-1	0	513.572	3.850	50	30		KHEARM
NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccccc2)cc1	ZINC000001219757	551627561	/nfs/dbraw/zinc/62/75/61/551627561.db2.gz	YTOUZNWDICQZIG-FQEVSTJZSA-N	-1	0	513.369	3.879	50	30		KHEARM
NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1	ZINC000001219758	551627643	/nfs/dbraw/zinc/62/76/43/551627643.db2.gz	YTOUZNWDICQZIG-HXUWFJFHSA-N	-1	0	513.369	3.879	50	30		KHEARM
N#Cc1cc2c(cc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)c3ccc(Br)cc3)c1)OCO2	ZINC000001421130	551668384	/nfs/dbraw/zinc/66/83/84/551668384.db2.gz	KJTCKDSDJGZTOS-UHFFFAOYSA-N	-1	0	521.370	3.683	50	30		KHEARM
CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2-3)CC1	ZINC000001471097	551680470	/nfs/dbraw/zinc/68/04/70/551680470.db2.gz	VBLUFGYBAPIWMI-UHFFFAOYSA-N	-1	0	517.673	3.735	50	30	aggregator	KHEARM
COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)([O-])=NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C	ZINC000001482077	551682689	/nfs/dbraw/zinc/68/26/89/551682689.db2.gz	LLJFMFZYVVLQKT-UHFFFAOYSA-N	-1	0	527.643	3.723	50	30	world	KHEARM
C=CCN1C(=O)N/C(=C\c2cc(I)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O	ZINC000002061589	551742933	/nfs/dbraw/zinc/74/29/33/551742933.db2.gz	SBNYGEDOMVXNEP-LICLKQGHSA-N	-1	0	534.306	3.656	50	30		KHEARM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1I	ZINC000002080467	551751305	/nfs/dbraw/zinc/75/13/05/551751305.db2.gz	RAGJSQULRSWWIH-GDNBJRDFSA-N	-1	0	508.312	3.826	50	30		KHEARM
COC(=O)c1cnc(=NNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[n-]c1C(F)(F)F	ZINC000002143041	551775286	/nfs/dbraw/zinc/77/52/86/551775286.db2.gz	ASNOFVAHMMDKCY-UHFFFAOYSA-N	-1	0	512.310	3.625	50	30		KHEARM
C=CCN1C(=O)S/C(=C\c2cc(Br)cc(I)c2OCC(=O)[O-])C1=O	ZINC000002178003	551784314	/nfs/dbraw/zinc/78/43/14/551784314.db2.gz	DJDKRLZQXYYRNH-WZUFQYTHSA-N	-1	0	524.130	3.739	50	30		KHEARM
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)nnc1-c1ccco1	ZINC000002192129	551790516	/nfs/dbraw/zinc/79/05/16/551790516.db2.gz	GQFALDNVBJVGHC-UHFFFAOYSA-N	-1	0	502.603	3.712	50	30		KHEARM
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)nc2sc3c(c2c1=O)CCC3	ZINC000002668812	552152290	/nfs/dbraw/zinc/15/22/90/552152290.db2.gz	ZLMUGSIMPRMFCT-UHFFFAOYSA-N	-1	0	557.679	3.961	50	30		KHEARM
C=CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC	ZINC000002855206	552202218	/nfs/dbraw/zinc/20/22/18/552202218.db2.gz	PSAKHHHGWQXMNJ-MHWRWJLKSA-N	-1	0	518.307	3.839	50	30		KHEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	ZINC000002863450	552204651	/nfs/dbraw/zinc/20/46/51/552204651.db2.gz	UILMOWIFFRTCFM-CRICUBBOSA-N	-1	0	503.521	3.939	50	30		KHEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	ZINC000002863451	552204664	/nfs/dbraw/zinc/20/46/64/552204664.db2.gz	UILMOWIFFRTCFM-NSYGIPOTSA-N	-1	0	503.521	3.939	50	30		KHEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	ZINC000002863452	552204669	/nfs/dbraw/zinc/20/46/69/552204669.db2.gz	UILMOWIFFRTCFM-SSOJOUAXSA-N	-1	0	503.521	3.939	50	30		KHEARM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	ZINC000002863453	552204674	/nfs/dbraw/zinc/20/46/74/552204674.db2.gz	UILMOWIFFRTCFM-GKVSMKOHSA-N	-1	0	503.521	3.939	50	30		KHEARM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1OC	ZINC000002877851	1066205830	/nfs/dbraw/zinc/20/58/30/1066205830.db2.gz	MSEXAXPXJNZBRF-MHWRWJLKSA-N	-1	0	503.374	3.862	50	30		KHEARM
C=CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OC	ZINC000002930734	552225665	/nfs/dbraw/zinc/22/56/65/552225665.db2.gz	PFKYFDVHFMXWGC-MHWRWJLKSA-N	-1	0	518.307	3.839	50	30		KHEARM
C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	ZINC000002969799	552243065	/nfs/dbraw/zinc/24/30/65/552243065.db2.gz	ZVWFQSSXHRXBRN-OVCLIPMQSA-N	-1	0	500.261	3.885	50	30		KHEARM
COC(=O)c1scc(S(=O)(=O)Cc2cccs2)c1[N-]/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1	ZINC000003083137	552285867	/nfs/dbraw/zinc/28/58/67/552285867.db2.gz	XVONCHVANZJXHO-CJLVFECKSA-N	-1	0	544.057	3.946	50	30		KHEARM
O=S(=O)(NCc1ccccc1)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)NCc3ccccc3)ccc1-2	ZINC000003098846	552287980	/nfs/dbraw/zinc/28/79/80/552287980.db2.gz	DIAJKOPAQPCRQL-UHFFFAOYSA-N	-1	0	533.631	3.851	50	30		KHEARM
N#Cc1cn(-c2cc(C(F)(F)F)ccc2N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)[n-]c1=O	ZINC000003104274	552288507	/nfs/dbraw/zinc/28/85/07/552288507.db2.gz	WXZBWMNVBIGALV-UHFFFAOYSA-N	-1	0	544.843	3.810	50	30		KHEARM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1	ZINC000003310249	552351454	/nfs/dbraw/zinc/35/14/54/552351454.db2.gz	ISQBOGWDOOOOSU-OVCLIPMQSA-N	-1	0	525.608	3.755	50	30		KHEARM
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)nnc1-c1cccnc1	ZINC000003617601	552392656	/nfs/dbraw/zinc/39/26/56/552392656.db2.gz	AHXQNWGMZOVMKX-UHFFFAOYSA-N	-1	0	513.630	3.514	50	30		KHEARM
O=C([N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2c(F)c(F)nc(F)c2F)CC1	ZINC000003770991	552416249	/nfs/dbraw/zinc/41/62/49/552416249.db2.gz	QXZDSWZMMLAOJD-UHFFFAOYSA-N	-1	0	520.814	3.531	50	30		KHEARM
CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I	ZINC000003830962	552419438	/nfs/dbraw/zinc/41/94/38/552419438.db2.gz	YQNFBOJPTAXAKV-OMCISZLKSA-N	-1	0	597.960	3.739	50	30	world	KHEARM
[O-]c1c(Br)cc(Br)cc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1	ZINC000004113509	552438729	/nfs/dbraw/zinc/43/87/29/552438729.db2.gz	WCUHIUVOMWZAGL-SRZZPIQSSA-N	-1	0	511.222	3.749	50	30		KHEARM
Cc1ccc(S(=O)(=O)Nc2c(N=Nc3ccccc3C(F)(F)F)c(=O)[n-]n2S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000004523369	552462802	/nfs/dbraw/zinc/46/28/02/552462802.db2.gz	WVSQKDFBDVMSHL-VSAYZRKZSA-N	-1	0	579.582	3.613	50	30		KHEARM
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)cc2)nn1	ZINC000004647332	552470384	/nfs/dbraw/zinc/47/03/84/552470384.db2.gz	UMLWCHRQUPXXBA-UHFFFAOYSA-N	-1	0	537.623	3.842	50	30		KHEARM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)COc2ccc(C#N)cc2)ccc1N1CCCC1	ZINC000005941317	552513654	/nfs/dbraw/zinc/51/36/54/552513654.db2.gz	RTZFQFDAFCGBGK-UHFFFAOYSA-N	-1	0	506.584	3.985	50	30		KHEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	ZINC000006023659	552520133	/nfs/dbraw/zinc/52/01/33/552520133.db2.gz	CNQXZGGLHRZMEC-QFIPXVFZSA-N	-1	0	528.970	3.788	50	30		KHEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	ZINC000006023660	552520269	/nfs/dbraw/zinc/52/02/69/552520269.db2.gz	CNQXZGGLHRZMEC-JOCHJYFZSA-N	-1	0	528.970	3.788	50	30		KHEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC	ZINC000006023802	552520247	/nfs/dbraw/zinc/52/02/47/552520247.db2.gz	CUGJISDWXNNYQC-QFIPXVFZSA-N	-1	0	528.970	3.788	50	30		KHEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC	ZINC000006023803	552520143	/nfs/dbraw/zinc/52/01/43/552520143.db2.gz	CUGJISDWXNNYQC-JOCHJYFZSA-N	-1	0	528.970	3.788	50	30		KHEARM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)n1	ZINC000006088834	552530713	/nfs/dbraw/zinc/53/07/13/552530713.db2.gz	ALRIJRZVZDORRC-UHFFFAOYSA-N	-1	0	508.629	3.771	50	30		KHEARM
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)nc2sc(C)c(C)c2c1=O	ZINC000006142964	552544490	/nfs/dbraw/zinc/54/44/90/552544490.db2.gz	DLWWRULFKQJUNU-UHFFFAOYSA-N	-1	0	602.720	3.600	50	30		KHEARM
O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1	ZINC000006146939	552548609	/nfs/dbraw/zinc/54/86/09/552548609.db2.gz	IICKHUCEWOXTTE-LEWJYISDSA-N	-1	0	550.387	3.557	50	30		KHEARM
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1	ZINC000006146940	552548580	/nfs/dbraw/zinc/54/85/80/552548580.db2.gz	IICKHUCEWOXTTE-SFTDATJTSA-N	-1	0	550.387	3.557	50	30		KHEARM
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1	ZINC000006146941	552548658	/nfs/dbraw/zinc/54/86/58/552548658.db2.gz	IICKHUCEWOXTTE-NHCUHLMSSA-N	-1	0	550.387	3.557	50	30		KHEARM
O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1	ZINC000006146942	552548523	/nfs/dbraw/zinc/54/85/23/552548523.db2.gz	IICKHUCEWOXTTE-RTWAWAEBSA-N	-1	0	550.387	3.557	50	30		KHEARM
O=C(Nc1ccccc1[N-]S(=O)(=O)c1cccs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	ZINC000006147125	552548785	/nfs/dbraw/zinc/54/87/85/552548785.db2.gz	HRAAPMZFJZLOGE-UHFFFAOYSA-N	-1	0	542.060	3.860	50	30		KHEARM
Cc1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3[O-])nc(N3CCOCC3)[nH]2)c(Br)c1	ZINC000006195207	552567064	/nfs/dbraw/zinc/56/70/64/552567064.db2.gz	NWVZHDVMWCWBIR-FSJBWODESA-N	-1	0	529.355	3.583	50	30		KHEARM
NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000006296790	552579325	/nfs/dbraw/zinc/57/93/25/552579325.db2.gz	SKHPIHJEAHNDHC-FQEVSTJZSA-N	-1	0	513.915	3.679	50	30		KHEARM
NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000006296791	552579392	/nfs/dbraw/zinc/57/93/92/552579392.db2.gz	SKHPIHJEAHNDHC-HXUWFJFHSA-N	-1	0	513.915	3.679	50	30		KHEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccnc2)nc1C	ZINC000006385894	552582284	/nfs/dbraw/zinc/58/22/84/552582284.db2.gz	CPAMOQVMHKGRQT-LJQANCHMSA-N	-1	0	507.524	3.577	50	30		KHEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccnc2)nc1C	ZINC000006385908	552582202	/nfs/dbraw/zinc/58/22/02/552582202.db2.gz	CPAMOQVMHKGRQT-IBGZPJMESA-N	-1	0	507.524	3.577	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000006459119	552590096	/nfs/dbraw/zinc/59/00/96/552590096.db2.gz	USKPTAUGQAEVJB-LJQANCHMSA-N	-1	0	537.506	3.700	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000006459121	552590044	/nfs/dbraw/zinc/59/00/44/552590044.db2.gz	USKPTAUGQAEVJB-IBGZPJMESA-N	-1	0	537.506	3.700	50	30		KHEARM
C=CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC	ZINC000006508289	552596643	/nfs/dbraw/zinc/59/66/43/552596643.db2.gz	WTTWWTLSPNIUJZ-BOPFTXTBSA-N	-1	0	548.333	3.930	50	30		KHEARM
C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1OC	ZINC000006645194	552972226	/nfs/dbraw/zinc/97/22/26/552972226.db2.gz	MSEXAXPXJNZBRF-YBEGLDIGSA-N	-1	0	503.374	3.862	50	30		KHEARM
C=CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	ZINC000006645203	552972526	/nfs/dbraw/zinc/97/25/26/552972526.db2.gz	ZJJOGECJZYSJAF-YBEGLDIGSA-N	-1	0	534.306	3.540	50	30		KHEARM
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)cc2c1-c1c(cc(S(=O)(=O)N3CCCCCC3)cc1[N+](=O)[O-])C2=N[O-]	ZINC000008397646	552997350	/nfs/dbraw/zinc/99/73/50/552997350.db2.gz	PRGQNCDNUSVOHQ-UHFFFAOYSA-N	-1	0	607.667	3.839	50	30		KHEARM
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(I)c1O	ZINC000008399603	553001561	/nfs/dbraw/zinc/00/15/61/553001561.db2.gz	CMKODVTWKNHYQB-AGYYIJPOSA-N	-1	0	510.309	3.937	50	30		KHEARM
Cc1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)c2C#N)cc1	ZINC000008416914	553012489	/nfs/dbraw/zinc/01/24/89/553012489.db2.gz	DCTZWBKIASNQMU-UHFFFAOYSA-N	-1	0	556.633	3.704	50	30		KHEARM
C#CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1I	ZINC000008444730	553051477	/nfs/dbraw/zinc/05/14/77/553051477.db2.gz	KZGMZHHWKZAWEL-RIYZIHGNSA-N	-1	0	616.124	3.713	50	30		KHEARM
C#CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1I	ZINC000008444731	553051526	/nfs/dbraw/zinc/05/15/26/553051526.db2.gz	YQXCILKUKZNZHM-OQLLNIDSSA-N	-1	0	628.160	3.583	50	30		KHEARM
Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	ZINC000008670965	553110235	/nfs/dbraw/zinc/11/02/35/553110235.db2.gz	MLYPFNIVZTYTNC-UHFFFAOYSA-N	-1	0	586.736	3.717	50	30		KHEARM
Cc1ccc2nc(-c3ccc(N4C(=NC(=O)CCC(=O)[O-])S[C@@H]5CS(=O)(=O)C[C@H]54)cc3)sc2c1	ZINC000008682488	553112494	/nfs/dbraw/zinc/11/24/94/553112494.db2.gz	VJSXQLSQRFNGLH-GTASWNHGSA-N	-1	0	515.638	3.738	50	30		KHEARM
Cc1ccc2nc(-c3ccc(N4C(=NC(=O)CCC(=O)[O-])S[C@@H]5CS(=O)(=O)C[C@@H]54)cc3)sc2c1	ZINC000008682489	553112505	/nfs/dbraw/zinc/11/25/05/553112505.db2.gz	VJSXQLSQRFNGLH-GZBHXMGRSA-N	-1	0	515.638	3.738	50	30		KHEARM
COc1cc(C(=O)N=c2c(N=Nc3ccccc3F)c(N)[n-]n2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	ZINC000008694846	553120913	/nfs/dbraw/zinc/12/09/13/553120913.db2.gz	XQXAZZDTKCENPL-GGIFBLAWSA-N	-1	0	608.583	3.522	50	30		KHEARM
COc1ccc2[nH]c3c(nc([O-])n(/N=C/c4c(O)cc(Br)cc4Br)c3=O)c2c1	ZINC000008738680	553131032	/nfs/dbraw/zinc/13/10/32/553131032.db2.gz	IENTXKDUVHINEA-QPSGOUHRSA-N	-1	0	508.126	3.705	50	30		KHEARM
COc1ccc2c(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3nccc(C)n3)c[nH]c2c1	ZINC000008758600	553137079	/nfs/dbraw/zinc/13/70/79/553137079.db2.gz	LKJUPRRMLQGHPR-UHFFFAOYSA-N	-1	0	504.620	3.601	50	30		KHEARM
COc1ccc2c(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3nc(C)cc(C)n3)c[nH]c2c1	ZINC000008758605	553137047	/nfs/dbraw/zinc/13/70/47/553137047.db2.gz	JXANAMZWBASMLS-UHFFFAOYSA-N	-1	0	518.647	3.909	50	30		KHEARM
COc1ccc2c(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3nnc(C)s3)c[nH]c2c1	ZINC000008758624	553137014	/nfs/dbraw/zinc/13/70/14/553137014.db2.gz	YGZZRYRUXVNZSO-UHFFFAOYSA-N	-1	0	510.649	3.662	50	30		KHEARM
O=C([O-])C1CCN(S(=O)(=O)c2ccc(N=NCc3ccccc3C(F)(F)F)c([N+](=O)[O-])c2)CC1	ZINC000008762091	553137545	/nfs/dbraw/zinc/13/75/45/553137545.db2.gz	RGSACDMNHXUKMD-WYMPLXKRSA-N	-1	0	500.455	3.545	50	30		KHEARM
O=C1[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]1/C=N/OCc1c(F)cccc1Cl	ZINC000008773014	553141513	/nfs/dbraw/zinc/14/15/13/553141513.db2.gz	GPGVQOLLRJUXIH-KXANHWJSSA-N	-1	0	536.269	3.855	50	30		KHEARM
O=C1[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@H]1/C=N/OCc1c(F)cccc1Cl	ZINC000008773015	553141486	/nfs/dbraw/zinc/14/14/86/553141486.db2.gz	GPGVQOLLRJUXIH-NULSYMGJSA-N	-1	0	536.269	3.855	50	30		KHEARM
CC(C)(CNC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)C(=O)[O-]	ZINC000008788995	553145228	/nfs/dbraw/zinc/14/52/28/553145228.db2.gz	DJELLPCXWOFHAT-QNZGHKGTSA-N	-1	0	517.663	3.798	50	30	biogenic	KHEARM
CC(C)(CNC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)C(=O)[O-]	ZINC000008789000	553145232	/nfs/dbraw/zinc/14/52/32/553145232.db2.gz	DJELLPCXWOFHAT-CHJNKNAOSA-N	-1	0	517.663	3.798	50	30	biogenic	KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)[O-])ccc3C2=O)cc1	ZINC000008790577	553146627	/nfs/dbraw/zinc/14/66/27/553146627.db2.gz	MHSLAGSWIHPPLW-JYCKYTPVSA-N	-1	0	512.518	3.984	50	30	biogenic	KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)[O-])ccc3C2=O)cc1	ZINC000008791155	553147070	/nfs/dbraw/zinc/14/70/70/553147070.db2.gz	MHSLAGSWIHPPLW-BVAFHZQTSA-N	-1	0	512.518	3.984	50	30	biogenic	KHEARM
COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000008791758	553147295	/nfs/dbraw/zinc/14/72/95/553147295.db2.gz	IUERWQBFRAEVQI-WUKOTQDVSA-N	-1	0	503.507	3.511	50	30	biogenic	KHEARM
COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)c1	ZINC000008791796	553147286	/nfs/dbraw/zinc/14/72/86/553147286.db2.gz	PEHHTHZNFQZXRP-PWYGXMRTSA-N	-1	0	503.507	3.511	50	30	biogenic	KHEARM
COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000008791810	553147257	/nfs/dbraw/zinc/14/72/57/553147257.db2.gz	IUERWQBFRAEVQI-WGBQGACBSA-N	-1	0	503.507	3.511	50	30	biogenic	KHEARM
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(I)cc1	ZINC000008838339	553165020	/nfs/dbraw/zinc/16/50/20/553165020.db2.gz	BOZKZMKGGZLBSU-GTOLFZDISA-N	-1	0	509.325	3.580	50	30		KHEARM
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(I)cc1	ZINC000008838340	553164915	/nfs/dbraw/zinc/16/49/15/553164915.db2.gz	BOZKZMKGGZLBSU-RHNCAKJLSA-N	-1	0	509.325	3.580	50	30		KHEARM
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)nnc1-c1ccco1	ZINC000008846627	553166341	/nfs/dbraw/zinc/16/63/41/553166341.db2.gz	CFOHSHSAARGLJW-UHFFFAOYSA-N	-1	0	514.589	3.861	50	30		KHEARM
COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)c1	ZINC000008876248	553175115	/nfs/dbraw/zinc/17/51/15/553175115.db2.gz	PEHHTHZNFQZXRP-FDCKDHBTSA-N	-1	0	503.507	3.511	50	30	biogenic	KHEARM
N#Cc1cc2c(cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c1)OCO2	ZINC000008892150	553176541	/nfs/dbraw/zinc/17/65/41/553176541.db2.gz	KNFRZBJVLLHEBM-UHFFFAOYSA-N	-1	0	500.876	3.902	50	30		KHEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000008895266	553178184	/nfs/dbraw/zinc/17/81/84/553178184.db2.gz	LAPFWMYEBWOJTQ-JOCHJYFZSA-N	-1	0	510.499	3.809	50	30		KHEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000008895272	553178137	/nfs/dbraw/zinc/17/81/37/553178137.db2.gz	LAPFWMYEBWOJTQ-QFIPXVFZSA-N	-1	0	510.499	3.809	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000008895373	553178100	/nfs/dbraw/zinc/17/81/00/553178100.db2.gz	AUDPHPIIFBEYCI-GOSISDBHSA-N	-1	0	509.496	3.938	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000008895378	553178177	/nfs/dbraw/zinc/17/81/77/553178177.db2.gz	AUDPHPIIFBEYCI-SFHVURJKSA-N	-1	0	509.496	3.938	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000008905322	553183749	/nfs/dbraw/zinc/18/37/49/553183749.db2.gz	YPHLCERYWPKNPP-GOSISDBHSA-N	-1	0	509.496	3.938	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000008905325	553183693	/nfs/dbraw/zinc/18/36/93/553183693.db2.gz	YPHLCERYWPKNPP-SFHVURJKSA-N	-1	0	509.496	3.938	50	30		KHEARM
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009041339	553202253	/nfs/dbraw/zinc/20/22/53/553202253.db2.gz	CQDPAIKDNOOKEA-YDJIHCHBSA-N	-1	0	505.796	3.856	50	30		KHEARM
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Cl)cc1	ZINC000009041343	553202308	/nfs/dbraw/zinc/20/23/08/553202308.db2.gz	CQDPAIKDNOOKEA-NHFXJNLRSA-N	-1	0	505.796	3.856	50	30		KHEARM
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Br)cc1	ZINC000009065365	553205910	/nfs/dbraw/zinc/20/59/10/553205910.db2.gz	BPKNKFOTOGKZMH-NHFXJNLRSA-N	-1	0	505.796	3.856	50	30		KHEARM
COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	ZINC000009124609	553212768	/nfs/dbraw/zinc/21/27/68/553212768.db2.gz	IIMDDJRGZWQURJ-LAJNKCICSA-N	-1	0	523.567	3.979	50	30		KHEARM
COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	ZINC000009124610	553212790	/nfs/dbraw/zinc/21/27/90/553212790.db2.gz	IIMDDJRGZWQURJ-QKVFXAPYSA-N	-1	0	523.567	3.979	50	30		KHEARM
COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	ZINC000009124611	553212891	/nfs/dbraw/zinc/21/28/91/553212891.db2.gz	IIMDDJRGZWQURJ-XUSGNXJCSA-N	-1	0	523.567	3.979	50	30		KHEARM
COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	ZINC000009124612	553213024	/nfs/dbraw/zinc/21/30/24/553213024.db2.gz	IIMDDJRGZWQURJ-GTJPDFRWSA-N	-1	0	523.567	3.979	50	30		KHEARM
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Br)cc1	ZINC000009178900	553216658	/nfs/dbraw/zinc/21/66/58/553216658.db2.gz	BPKNKFOTOGKZMH-YDJIHCHBSA-N	-1	0	505.796	3.856	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000009185623	553217432	/nfs/dbraw/zinc/21/74/32/553217432.db2.gz	FXKNBHZQQYMJGP-GOSISDBHSA-N	-1	0	509.496	3.938	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000009185624	553217392	/nfs/dbraw/zinc/21/73/92/553217392.db2.gz	FXKNBHZQQYMJGP-SFHVURJKSA-N	-1	0	509.496	3.938	50	30		KHEARM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccccc1C#N	ZINC000009234740	553224900	/nfs/dbraw/zinc/22/49/00/553224900.db2.gz	FQNGXGCAQZSJON-BQYQJAHWSA-N	-1	0	513.304	3.754	50	30		KHEARM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c(Br)cc1OCc1ccccc1C#N	ZINC000009234743	553224914	/nfs/dbraw/zinc/22/49/14/553224914.db2.gz	OHFZZGWVDBMZCX-BQYQJAHWSA-N	-1	0	513.304	3.754	50	30		KHEARM
NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009242812	553226586	/nfs/dbraw/zinc/22/65/86/553226586.db2.gz	YTNWNDDEMNWGEZ-HXUWFJFHSA-N	-1	0	513.915	3.679	50	30		KHEARM
NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000009242813	553226603	/nfs/dbraw/zinc/22/66/03/553226603.db2.gz	YTNWNDDEMNWGEZ-FQEVSTJZSA-N	-1	0	513.915	3.679	50	30		KHEARM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1I	ZINC000009259352	553228008	/nfs/dbraw/zinc/22/80/08/553228008.db2.gz	BHSCRSNXEIVQSE-RAXLEYEMSA-N	-1	0	508.312	3.826	50	30		KHEARM
CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3cccc(OC)c3)c(C#N)c(=O)[n-]1)CCC2	ZINC000009261914	553228319	/nfs/dbraw/zinc/22/83/19/553228319.db2.gz	IKJDLCTWXVYRQB-UHFFFAOYSA-N	-1	0	510.597	3.775	50	30		KHEARM
[O-]c1c(Br)cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br	ZINC000009310753	553239064	/nfs/dbraw/zinc/23/90/64/553239064.db2.gz	VBIKHYZFPMCJLJ-SRZZPIQSSA-N	-1	0	511.222	3.749	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C	ZINC000009329162	553242312	/nfs/dbraw/zinc/24/23/12/553242312.db2.gz	NNBSIAFANNKASH-LJQANCHMSA-N	-1	0	510.524	3.744	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000009329346	553242157	/nfs/dbraw/zinc/24/21/57/553242157.db2.gz	XKWPQBHSQMKKEJ-GOSISDBHSA-N	-1	0	509.496	3.938	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000009329347	553242197	/nfs/dbraw/zinc/24/21/97/553242197.db2.gz	XKWPQBHSQMKKEJ-SFHVURJKSA-N	-1	0	509.496	3.938	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C	ZINC000009358650	553247749	/nfs/dbraw/zinc/24/77/49/553247749.db2.gz	NNBSIAFANNKASH-IBGZPJMESA-N	-1	0	510.524	3.744	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C	ZINC000009359443	553247971	/nfs/dbraw/zinc/24/79/71/553247971.db2.gz	OYDPDMTXCRTPIV-LJQANCHMSA-N	-1	0	510.499	3.931	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C	ZINC000009359444	553247957	/nfs/dbraw/zinc/24/79/57/553247957.db2.gz	OYDPDMTXCRTPIV-IBGZPJMESA-N	-1	0	510.499	3.931	50	30		KHEARM
CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(I)cc1	ZINC000009850461	553312820	/nfs/dbraw/zinc/31/28/20/553312820.db2.gz	VBEQQSKUQCATLY-RHNCAKJLSA-N	-1	0	509.325	3.580	50	30		KHEARM
CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(I)cc1	ZINC000009850462	553312836	/nfs/dbraw/zinc/31/28/36/553312836.db2.gz	VBEQQSKUQCATLY-GTOLFZDISA-N	-1	0	509.325	3.580	50	30		KHEARM
CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)OC	ZINC000010035002	553326408	/nfs/dbraw/zinc/32/64/08/553326408.db2.gz	NNVUSMNBJXSNKH-SFTDATJTSA-N	-1	0	522.652	3.770	50	30		KHEARM
CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)OC	ZINC000010035005	553326432	/nfs/dbraw/zinc/32/64/32/553326432.db2.gz	NNVUSMNBJXSNKH-LEWJYISDSA-N	-1	0	522.652	3.770	50	30		KHEARM
CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)N[C@H](CSCc1ccccc1)C(=O)OC	ZINC000010035007	553326440	/nfs/dbraw/zinc/32/64/40/553326440.db2.gz	NNVUSMNBJXSNKH-RTWAWAEBSA-N	-1	0	522.652	3.770	50	30		KHEARM
CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)N[C@H](CSCc1ccccc1)C(=O)OC	ZINC000010035009	553326414	/nfs/dbraw/zinc/32/64/14/553326414.db2.gz	NNVUSMNBJXSNKH-NHCUHLMSSA-N	-1	0	522.652	3.770	50	30		KHEARM
Cc1cccc(Oc2ccc(Cl)cc2N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000011907320	553348462	/nfs/dbraw/zinc/34/84/62/553348462.db2.gz	KYLICSSPSNZDMG-PSNVWQMXSA-N	-1	0	509.005	3.907	50	30		KHEARM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1OC	ZINC000012349522	553358883	/nfs/dbraw/zinc/35/88/83/553358883.db2.gz	SWHRIKIQGCKPFN-YUNKPMOVSA-N	-1	0	508.487	3.713	50	30		KHEARM
O=[N+]([O-])c1cccc(CN=Nc2nc(OCC(F)(F)F)nc(N3CCCC[C@H]3c3ccccn3)n2)c1[O-]	ZINC000012360596	553359479	/nfs/dbraw/zinc/35/94/79/553359479.db2.gz	SNXQQEBRLYEAQO-QNWFPCQTSA-N	-1	0	518.456	3.999	50	30		KHEARM
O=[N+]([O-])c1cccc(CN=Nc2nc(OCC(F)(F)F)nc(N3CCCC[C@@H]3c3ccccn3)n2)c1[O-]	ZINC000012360597	553359466	/nfs/dbraw/zinc/35/94/66/553359466.db2.gz	SNXQQEBRLYEAQO-WSFCMVBOSA-N	-1	0	518.456	3.999	50	30		KHEARM
N#Cc1cc2c(cc1[N-]S(=O)(=O)c1cc(C(=O)Nc3ccccc3[N+](=O)[O-])ccc1Cl)OCO2	ZINC000012375648	553361074	/nfs/dbraw/zinc/36/10/74/553361074.db2.gz	OHKKMCQUARHQNP-UHFFFAOYSA-N	-1	0	500.876	3.902	50	30		KHEARM
O=C([O-])c1cccc(-c2ccc(CN=Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)c1	ZINC000012428664	553366048	/nfs/dbraw/zinc/36/60/48/553366048.db2.gz	VMVCATQONRQMSF-DICXZTSXSA-N	-1	0	503.494	3.995	50	30		KHEARM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1	ZINC000012524855	553383933	/nfs/dbraw/zinc/38/39/33/553383933.db2.gz	BSRHJJYUNQHNJA-UHFFFAOYSA-N	-1	0	512.460	3.730	50	30		KHEARM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1C#N	ZINC000012630964	553405515	/nfs/dbraw/zinc/40/55/15/553405515.db2.gz	XTMHOKAHAIGSGJ-SRZZPIQSSA-N	-1	0	511.490	3.931	50	30		KHEARM
N#Cc1cccc(NC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1	ZINC000012658280	553411268	/nfs/dbraw/zinc/41/12/68/553411268.db2.gz	RFTYHGLZGDTDIL-UHFFFAOYSA-N	-1	0	514.903	3.716	50	30		KHEARM
COc1ccccc1[N-]S(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)c([N+](=O)[O-])c1	ZINC000012659927	553411737	/nfs/dbraw/zinc/41/17/37/553411737.db2.gz	WCWFHJIRWIGONC-UHFFFAOYSA-N	-1	0	512.460	3.730	50	30		KHEARM
CC(C)(CNC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)C(=O)[O-]	ZINC000012877863	553425114	/nfs/dbraw/zinc/42/51/14/553425114.db2.gz	DJELLPCXWOFHAT-MGRBCCQOSA-N	-1	0	517.663	3.798	50	30	biogenic	KHEARM
CC(C)(CNC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)C(=O)[O-]	ZINC000012877870	553425066	/nfs/dbraw/zinc/42/50/66/553425066.db2.gz	DJELLPCXWOFHAT-RIOJTVJSSA-N	-1	0	517.663	3.798	50	30	biogenic	KHEARM
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)[O-])ccc3C2=O)c1	ZINC000012883846	553425984	/nfs/dbraw/zinc/42/59/84/553425984.db2.gz	VDZGBHYKCPYLAN-BVAFHZQTSA-N	-1	0	512.518	3.984	50	30	biogenic	KHEARM
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)[O-])ccc3C2=O)c1	ZINC000012884621	553426010	/nfs/dbraw/zinc/42/60/10/553426010.db2.gz	VDZGBHYKCPYLAN-JYCKYTPVSA-N	-1	0	512.518	3.984	50	30	biogenic	KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)cc1OC	ZINC000012886240	553426115	/nfs/dbraw/zinc/42/61/15/553426115.db2.gz	ZUKNJMYGJRXQDD-LPGPRXSPSA-N	-1	0	503.507	3.511	50	30	biogenic	KHEARM
CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c1	ZINC000013113138	553448564	/nfs/dbraw/zinc/44/85/64/553448564.db2.gz	GNIIBBAUIQVPRF-GOSISDBHSA-N	-1	0	500.554	3.651	50	30		KHEARM
CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c1	ZINC000013113139	553448615	/nfs/dbraw/zinc/44/86/15/553448615.db2.gz	GNIIBBAUIQVPRF-SFHVURJKSA-N	-1	0	500.554	3.651	50	30		KHEARM
Cc1ccc2nc(-c3ccc(N4C(=NC(=O)CCC(=O)[O-])S[C@H]5CS(=O)(=O)C[C@H]54)cc3)sc2c1	ZINC000013142111	553454582	/nfs/dbraw/zinc/45/45/82/553454582.db2.gz	VJSXQLSQRFNGLH-FIKOZBQFSA-N	-1	0	515.638	3.738	50	30		KHEARM
Cc1ccc2nc(-c3ccc(N4C(=NC(=O)CCC(=O)[O-])S[C@H]5CS(=O)(=O)C[C@@H]54)cc3)sc2c1	ZINC000013142112	553454553	/nfs/dbraw/zinc/45/45/53/553454553.db2.gz	VJSXQLSQRFNGLH-SXIALVLCSA-N	-1	0	515.638	3.738	50	30		KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])c4ccccc4)ccc3C2=O)c(OC)c1OC	ZINC000013576793	553475106	/nfs/dbraw/zinc/47/51/06/553475106.db2.gz	DRLXJRPHEIHKBI-RWTNITNYSA-N	-1	0	519.506	3.650	50	30		KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])c4ccccc4)ccc3C2=O)c(OC)c1OC	ZINC000013576977	553475218	/nfs/dbraw/zinc/47/52/18/553475218.db2.gz	DRLXJRPHEIHKBI-MFUBYVTQSA-N	-1	0	519.506	3.650	50	30		KHEARM
NS(=O)(=O)c1ccc(N=Nc2c(CSc3ccc(Cl)cc3)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000013766032	553488958	/nfs/dbraw/zinc/48/89/58/553488958.db2.gz	KXONALBNAHQNOV-QLYXXIJNSA-N	-1	0	500.005	3.950	50	30		KHEARM
CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3ccc(OC)cc3)c(C#N)c(=O)[n-]1)CCC2	ZINC000013942935	553496914	/nfs/dbraw/zinc/49/69/14/553496914.db2.gz	ISOPVVOHFRCSMD-UHFFFAOYSA-N	-1	0	510.597	3.775	50	30		KHEARM
C=CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC	ZINC000015012314	553525618	/nfs/dbraw/zinc/52/56/18/553525618.db2.gz	PSAKHHHGWQXMNJ-YBEGLDIGSA-N	-1	0	518.307	3.839	50	30		KHEARM
C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	ZINC000016156410	553555597	/nfs/dbraw/zinc/55/55/97/553555597.db2.gz	ILUBQGACBGEPMQ-OQLLNIDSSA-N	-1	0	500.261	3.885	50	30		KHEARM
CCOC(=O)c1ccc(-c2ccc(/C=N/n3c([O-])nc4c5cc(OC)c(OC)cc5[nH]c4c3=O)o2)cc1	ZINC000016956636	553584957	/nfs/dbraw/zinc/58/49/57/553584957.db2.gz	KPJMVKFKOTUQCQ-UVHMKAGCSA-N	-1	0	502.483	3.920	50	30		KHEARM
Cn1c(=O)cc(Oc2ccccc2/N=C\c2cc(Br)c([O-])c(Br)c2)n(C)c1=O	ZINC000017241926	553590954	/nfs/dbraw/zinc/59/09/54/553590954.db2.gz	OMSIEAZTUKKWJJ-YVNNLAQVSA-N	-1	0	509.154	3.858	50	30		KHEARM
COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3nc(C)cc(C)n3)c2c1	ZINC000018063615	553602856	/nfs/dbraw/zinc/60/28/56/553602856.db2.gz	UKPQGYGYMYWDLJ-UHFFFAOYSA-N	-1	0	518.647	3.909	50	30		KHEARM
COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3nnc(C)s3)c2c1	ZINC000018063617	553602659	/nfs/dbraw/zinc/60/26/59/553602659.db2.gz	IJAKSHKKLPYRTQ-UHFFFAOYSA-N	-1	0	510.649	3.662	50	30		KHEARM
Cc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020308928	553636396	/nfs/dbraw/zinc/63/63/96/553636396.db2.gz	QOYRHXKQHCBURI-QFIPXVFZSA-N	-1	0	515.404	3.764	50	30		KHEARM
Cc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020308930	553636382	/nfs/dbraw/zinc/63/63/82/553636382.db2.gz	QOYRHXKQHCBURI-JOCHJYFZSA-N	-1	0	515.404	3.764	50	30		KHEARM
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(Br)ccc1[O-]	ZINC000020308933	553636470	/nfs/dbraw/zinc/63/64/70/553636470.db2.gz	WFUKNPUXFVGOLW-OAQYLSRUSA-N	-1	0	519.367	3.594	50	30		KHEARM
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1cc(Br)ccc1[O-]	ZINC000020308935	553636370	/nfs/dbraw/zinc/63/63/70/553636370.db2.gz	WFUKNPUXFVGOLW-NRFANRHFSA-N	-1	0	519.367	3.594	50	30		KHEARM
CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020309038	553636406	/nfs/dbraw/zinc/63/64/06/553636406.db2.gz	QTIUYBYTPYFZPI-QHCPKHFHSA-N	-1	0	500.979	3.745	50	30		KHEARM
CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020309041	553636321	/nfs/dbraw/zinc/63/63/21/553636321.db2.gz	QTIUYBYTPYFZPI-HSZRJFAPSA-N	-1	0	500.979	3.745	50	30		KHEARM
CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020309043	553636362	/nfs/dbraw/zinc/63/63/62/553636362.db2.gz	SRCCJNUEFFXDMJ-DEOSSOPVSA-N	-1	0	531.005	3.754	50	30		KHEARM
CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020309045	553636273	/nfs/dbraw/zinc/63/62/73/553636273.db2.gz	SRCCJNUEFFXDMJ-XMMPIXPASA-N	-1	0	531.005	3.754	50	30		KHEARM
CCOc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020309048	553636430	/nfs/dbraw/zinc/63/64/30/553636430.db2.gz	JWBATXUMTCFJAV-QHCPKHFHSA-N	-1	0	500.979	3.745	50	30		KHEARM
CCOc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020309050	553636375	/nfs/dbraw/zinc/63/63/75/553636375.db2.gz	JWBATXUMTCFJAV-HSZRJFAPSA-N	-1	0	500.979	3.745	50	30		KHEARM
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1cc(Br)ccc1[O-]	ZINC000020309076	553636437	/nfs/dbraw/zinc/63/64/37/553636437.db2.gz	PQJNEZNVOBCVFZ-OAQYLSRUSA-N	-1	0	519.367	3.594	50	30		KHEARM
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1cc(Br)ccc1[O-]	ZINC000020309079	553636424	/nfs/dbraw/zinc/63/64/24/553636424.db2.gz	PQJNEZNVOBCVFZ-NRFANRHFSA-N	-1	0	519.367	3.594	50	30		KHEARM
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1cc(Br)ccc1[O-]	ZINC000020309081	553636390	/nfs/dbraw/zinc/63/63/90/553636390.db2.gz	SWSHVNLUSPCRPZ-OAQYLSRUSA-N	-1	0	519.367	3.594	50	30		KHEARM
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1cc(Br)ccc1[O-]	ZINC000020309084	553636443	/nfs/dbraw/zinc/63/64/43/553636443.db2.gz	SWSHVNLUSPCRPZ-NRFANRHFSA-N	-1	0	519.367	3.594	50	30		KHEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c([O-])c1	ZINC000020309414	553636779	/nfs/dbraw/zinc/63/67/79/553636779.db2.gz	NWJWHNYJWRIWGI-RUZDIDTESA-N	-1	0	508.615	3.999	50	30		KHEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c([O-])c1	ZINC000020309416	553636924	/nfs/dbraw/zinc/63/69/24/553636924.db2.gz	NWJWHNYJWRIWGI-VWLOTQADSA-N	-1	0	508.615	3.999	50	30		KHEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)c([O-])c1	ZINC000020309555	553637114	/nfs/dbraw/zinc/63/71/14/553637114.db2.gz	JHQFYWJNBOFOSA-OAQYLSRUSA-N	-1	0	507.370	3.618	50	30		KHEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)c([O-])c1	ZINC000020309557	553637214	/nfs/dbraw/zinc/63/72/14/553637214.db2.gz	JHQFYWJNBOFOSA-NRFANRHFSA-N	-1	0	507.370	3.618	50	30		KHEARM
C=CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OC	ZINC000022135469	553727154	/nfs/dbraw/zinc/72/71/54/553727154.db2.gz	PFKYFDVHFMXWGC-YBEGLDIGSA-N	-1	0	518.307	3.839	50	30		KHEARM
CCCCCN(C(=O)NC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000027496146	553826403	/nfs/dbraw/zinc/82/64/03/553826403.db2.gz	AOXMOYBGZQRZLU-UHFFFAOYSA-N	-1	0	502.014	3.842	50	30		KHEARM
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000029752953	553855207	/nfs/dbraw/zinc/85/52/07/553855207.db2.gz	UBFGCJJWQOWZEC-DRWCTHJISA-N	-1	0	548.614	3.608	50	30		KHEARM
CC(C)c1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000032985227	553885937	/nfs/dbraw/zinc/88/59/37/553885937.db2.gz	LDCZNQNRYZHOPN-UHFFFAOYSA-N	-1	0	507.616	3.893	50	30		KHEARM
CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000032985234	553885892	/nfs/dbraw/zinc/88/58/92/553885892.db2.gz	PCPLPHDWJZWKNV-UHFFFAOYSA-N	-1	0	521.643	3.968	50	30		KHEARM
O=[N+]([O-])c1cc(S(=O)(=O)NC2CCCCC2)cc2c1-c1c(cc(S(=O)(=O)NC3CCCCC3)cc1[N+](=O)[O-])C2=N[O-]	ZINC000033353079	553923110	/nfs/dbraw/zinc/92/31/10/553923110.db2.gz	VPUNKIAKMKXIDY-UHFFFAOYSA-N	-1	0	607.667	3.932	50	30		KHEARM
O=[N+]([O-])c1ccc([O-])c(CN=Nc2nc(OCC(F)(F)F)nc(N3CCCC[C@H]3c3ccccn3)n2)c1	ZINC000036033884	554146254	/nfs/dbraw/zinc/14/62/54/554146254.db2.gz	PNPJVFHIFPIQSF-YTLAKBNPSA-N	-1	0	518.456	3.999	50	30		KHEARM
O=[N+]([O-])c1ccc([O-])c(CN=Nc2nc(OCC(F)(F)F)nc(N3CCCC[C@@H]3c3ccccn3)n2)c1	ZINC000036033885	554146252	/nfs/dbraw/zinc/14/62/52/554146252.db2.gz	PNPJVFHIFPIQSF-IDUTXGBLSA-N	-1	0	518.456	3.999	50	30		KHEARM
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N3Cc4ccccc4C[C@H]3C(=O)[O-])ccc2C1=O	ZINC000038150095	554271456	/nfs/dbraw/zinc/27/14/56/554271456.db2.gz	HUVUREKDBGDKOK-GPBZHFFBSA-N	-1	0	545.544	3.746	50	30	biogenic	KHEARM
O=[N+]([O-])c1cc(Br)c([O-])c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1	ZINC000038175469	554273945	/nfs/dbraw/zinc/27/39/45/554273945.db2.gz	NLKYQLSGFZXSPO-LPYMAVHISA-N	-1	0	505.377	3.675	50	30		KHEARM
O=[N+]([O-])c1cc(Br)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-]	ZINC000038179294	554274029	/nfs/dbraw/zinc/27/40/29/554274029.db2.gz	XPMLJPYBARZAKC-LPYMAVHISA-N	-1	0	505.377	3.675	50	30		KHEARM
[O-]c1c(I)cc(I)cc1C=NN=c1nc(NCc2ccccc2)[nH]c(N2CCOCC2)n1	ZINC000049820342	554326442	/nfs/dbraw/zinc/32/64/42/554326442.db2.gz	OOVWFGIDAYBMCU-DHRITJCHSA-N	-1	0	657.254	3.681	50	30		KHEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000053290417	554331280	/nfs/dbraw/zinc/33/12/80/554331280.db2.gz	BDAHZUDDPOPEMJ-NRFANRHFSA-N	-1	0	564.572	3.969	50	30		KHEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000053290421	554331314	/nfs/dbraw/zinc/33/13/14/554331314.db2.gz	BDAHZUDDPOPEMJ-OAQYLSRUSA-N	-1	0	564.572	3.969	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000053337150	554342103	/nfs/dbraw/zinc/34/21/03/554342103.db2.gz	ZGPRBLITBQBLAD-FQEVSTJZSA-N	-1	0	522.535	3.801	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000053337154	554342009	/nfs/dbraw/zinc/34/20/09/554342009.db2.gz	ZGPRBLITBQBLAD-HXUWFJFHSA-N	-1	0	522.535	3.801	50	30		KHEARM
CCOC(=O)N1CCN(Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)O3)CC1	ZINC000057312314	554353702	/nfs/dbraw/zinc/35/37/02/554353702.db2.gz	DDJIVSTUKQFABR-NDENLUEZSA-N	-1	0	512.559	3.617	50	30		KHEARM
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nnc(CC)s3)cc2)cc1	ZINC000059522802	554403718	/nfs/dbraw/zinc/40/37/18/554403718.db2.gz	KTXUTLMUZKPHFL-UHFFFAOYSA-N	-1	0	547.684	3.516	50	30		KHEARM
CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3cccc(OC)c3)c(C#N)c(=O)[n-]1)CN(C)CC2	ZINC000059735660	554427210	/nfs/dbraw/zinc/42/72/10/554427210.db2.gz	XUKVZKRDCRKTOS-UHFFFAOYSA-N	-1	0	539.639	3.686	50	30		KHEARM
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000067283923	554530165	/nfs/dbraw/zinc/53/01/65/554530165.db2.gz	UBFGCJJWQOWZEC-YIILKADPSA-N	-1	0	548.614	3.608	50	30		KHEARM
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000067284054	554530213	/nfs/dbraw/zinc/53/02/13/554530213.db2.gz	UBFGCJJWQOWZEC-JBZDTAIVSA-N	-1	0	548.614	3.608	50	30		KHEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070692034	553609139	/nfs/dbraw/zinc/60/91/39/553609139.db2.gz	KGVHXRBFRXAPHI-JQWYLFLISA-N	-1	0	555.716	3.560	50	30	biogenic	KHEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@H](CCC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070692037	553609143	/nfs/dbraw/zinc/60/91/43/553609143.db2.gz	KGVHXRBFRXAPHI-KVYWJFKSSA-N	-1	0	555.716	3.560	50	30	biogenic	KHEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070692039	553609152	/nfs/dbraw/zinc/60/91/52/553609152.db2.gz	KGVHXRBFRXAPHI-UFYFOPQESA-N	-1	0	555.716	3.560	50	30	biogenic	KHEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070692041	553609141	/nfs/dbraw/zinc/60/91/41/553609141.db2.gz	KGVHXRBFRXAPHI-AWLYEBMGSA-N	-1	0	555.716	3.560	50	30	biogenic	KHEARM
CCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000070692212	553610128	/nfs/dbraw/zinc/61/01/28/553610128.db2.gz	AOAPAYABMHKKSZ-CRBIXWAESA-N	-1	0	531.694	3.557	50	30	biogenic	KHEARM
CCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000070692213	553610188	/nfs/dbraw/zinc/61/01/88/553610188.db2.gz	AOAPAYABMHKKSZ-HZALMHLVSA-N	-1	0	531.694	3.557	50	30	biogenic	KHEARM
CCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000070692214	553610119	/nfs/dbraw/zinc/61/01/19/553610119.db2.gz	AOAPAYABMHKKSZ-DIWAOONWSA-N	-1	0	531.694	3.557	50	30	biogenic	KHEARM
CCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000070692215	553610180	/nfs/dbraw/zinc/61/01/80/553610180.db2.gz	AOAPAYABMHKKSZ-MLFXSVINSA-N	-1	0	531.694	3.557	50	30	biogenic	KHEARM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCC(=O)[O-]	ZINC000070692282	553610698	/nfs/dbraw/zinc/61/06/98/553610698.db2.gz	BJRRFTKAVGEEBA-XNXALLCJSA-N	-1	0	545.673	3.513	50	30	biogenic	KHEARM
CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000070692324	553611219	/nfs/dbraw/zinc/61/12/19/553611219.db2.gz	UHPBLLBHBKEUSD-FVEWUJDXSA-N	-1	0	545.721	3.947	50	30	biogenic	KHEARM
CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000070692325	553611139	/nfs/dbraw/zinc/61/11/39/553611139.db2.gz	UHPBLLBHBKEUSD-UNHJENADSA-N	-1	0	545.721	3.947	50	30	biogenic	KHEARM
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000070692326	553611185	/nfs/dbraw/zinc/61/11/85/553611185.db2.gz	UHPBLLBHBKEUSD-DZHNWHCXSA-N	-1	0	545.721	3.947	50	30	biogenic	KHEARM
CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000070692327	553611182	/nfs/dbraw/zinc/61/11/82/553611182.db2.gz	UHPBLLBHBKEUSD-ZZHQITTCSA-N	-1	0	545.721	3.947	50	30	biogenic	KHEARM
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](C(=O)[O-])C(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070692363	553611428	/nfs/dbraw/zinc/61/14/28/553611428.db2.gz	YYLYQOFMNOOCCN-PRKQRYOWSA-N	-1	0	587.710	3.938	50	30	biogenic	KHEARM
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)[O-])C(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070692364	553611404	/nfs/dbraw/zinc/61/14/04/553611404.db2.gz	YYLYQOFMNOOCCN-RIXDXINBSA-N	-1	0	587.710	3.938	50	30	biogenic	KHEARM
CC(C)C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	ZINC000070692373	553611400	/nfs/dbraw/zinc/61/14/00/553611400.db2.gz	AITKVSVHJLXLNM-QYGCWDSGSA-N	-1	0	559.700	3.757	50	30	biogenic	KHEARM
CC(C)C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	ZINC000070692374	553611394	/nfs/dbraw/zinc/61/13/94/553611394.db2.gz	AITKVSVHJLXLNM-AJBQZISESA-N	-1	0	559.700	3.757	50	30	biogenic	KHEARM
CC[C@@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	ZINC000070696909	553612018	/nfs/dbraw/zinc/61/20/18/553612018.db2.gz	CKUPKSMEYGZKGK-VURYJDNFSA-N	-1	0	559.700	3.757	50	30	biogenic	KHEARM
CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	ZINC000070696913	553612038	/nfs/dbraw/zinc/61/20/38/553612038.db2.gz	CKUPKSMEYGZKGK-DAXFRMBJSA-N	-1	0	559.700	3.757	50	30	biogenic	KHEARM
CC[C@@H](C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	ZINC000070696915	553611961	/nfs/dbraw/zinc/61/19/61/553611961.db2.gz	CKUPKSMEYGZKGK-LBIRDBSZSA-N	-1	0	559.700	3.757	50	30	biogenic	KHEARM
CC[C@H](C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-]	ZINC000070696919	553611986	/nfs/dbraw/zinc/61/19/86/553611986.db2.gz	CKUPKSMEYGZKGK-JXLMJDIMSA-N	-1	0	559.700	3.757	50	30	biogenic	KHEARM
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2CCC[C@@H]2C(=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070696975	553612000	/nfs/dbraw/zinc/61/20/00/553612000.db2.gz	GRBXJLPCVRSXPY-JZMIKVGESA-N	-1	0	585.694	3.788	50	30	biogenic	KHEARM
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2CCC[C@H]2C(=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070696980	553611983	/nfs/dbraw/zinc/61/19/83/553611983.db2.gz	GRBXJLPCVRSXPY-JFLIFDISSA-N	-1	0	585.694	3.788	50	30	biogenic	KHEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@@H](CCCC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070697252	553612487	/nfs/dbraw/zinc/61/24/87/553612487.db2.gz	FUVDYCXBYAAAMB-UUSWFWLSSA-N	-1	0	569.743	3.950	50	30	biogenic	KHEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@H](CCCC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070697256	553612497	/nfs/dbraw/zinc/61/24/97/553612497.db2.gz	FUVDYCXBYAAAMB-PBSXHIDPSA-N	-1	0	569.743	3.950	50	30	biogenic	KHEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070697259	553612483	/nfs/dbraw/zinc/61/24/83/553612483.db2.gz	FUVDYCXBYAAAMB-NCKBYVGISA-N	-1	0	569.743	3.950	50	30	biogenic	KHEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)N[C@H](CCCC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070697263	553612404	/nfs/dbraw/zinc/61/24/04/553612404.db2.gz	FUVDYCXBYAAAMB-CRLDUMOXSA-N	-1	0	569.743	3.950	50	30	biogenic	KHEARM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000070698122	553613914	/nfs/dbraw/zinc/61/39/14/553613914.db2.gz	WRSJEUPOJZKNQH-VIPCLSNBSA-N	-1	0	593.717	3.954	50	30	biogenic	KHEARM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000070698128	553613933	/nfs/dbraw/zinc/61/39/33/553613933.db2.gz	WRSJEUPOJZKNQH-HOAUSIGRSA-N	-1	0	593.717	3.954	50	30	biogenic	KHEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)[O-])ccc3C2=O)c1	ZINC000070699024	553615332	/nfs/dbraw/zinc/61/53/32/553615332.db2.gz	SKACJQLPKOBOMY-SJYQVLOXSA-N	-1	0	542.544	3.992	50	30	biogenic	KHEARM
COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)cc(OC)c1OC	ZINC000070699807	553617044	/nfs/dbraw/zinc/61/70/44/553617044.db2.gz	KJDXRTHTLSYZDU-IVZMSFFOSA-N	-1	0	533.533	3.520	50	30	biogenic	KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)[O-])ccc3C2=O)cc1OC	ZINC000070699959	553617509	/nfs/dbraw/zinc/61/75/09/553617509.db2.gz	NGUZRQZTYYAEMW-KVURCKEDSA-N	-1	0	542.544	3.992	50	30	biogenic	KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000070700093	553617692	/nfs/dbraw/zinc/61/76/92/553617692.db2.gz	VQYNIUQUBMSBGG-NOXKFGRASA-N	-1	0	542.544	3.992	50	30	biogenic	KHEARM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)[O-]	ZINC000070700101	553617670	/nfs/dbraw/zinc/61/76/70/553617670.db2.gz	BKEPAPAGBZTIPU-BRVKVQDUSA-N	-1	0	559.700	3.903	50	30	biogenic	KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)[O-])ccc3C2=O)cc1OC	ZINC000070701039	553620238	/nfs/dbraw/zinc/62/02/38/553620238.db2.gz	NGUZRQZTYYAEMW-ALORDFFLSA-N	-1	0	542.544	3.992	50	30	biogenic	KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000070701169	553620920	/nfs/dbraw/zinc/62/09/20/553620920.db2.gz	VQYNIUQUBMSBGG-BSLFRSELSA-N	-1	0	542.544	3.992	50	30	biogenic	KHEARM
COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)[O-])ccc3C2=O)c1	ZINC000070704807	553623794	/nfs/dbraw/zinc/62/37/94/553623794.db2.gz	SKACJQLPKOBOMY-GLYQIKNISA-N	-1	0	542.544	3.992	50	30	biogenic	KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)c(OC)c1OC	ZINC000070705836	553626750	/nfs/dbraw/zinc/62/67/50/553626750.db2.gz	VDYGEGBGFPDGRM-ZJVWCJDDSA-N	-1	0	533.533	3.520	50	30	biogenic	KHEARM
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CS)C(=O)[O-])C(=O)N32)c1	ZINC000070706313	553627684	/nfs/dbraw/zinc/62/76/84/553627684.db2.gz	OPPCJIJXQROVHZ-LLZJGCNPSA-N	-1	0	570.627	3.772	50	30	biogenic	KHEARM
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CS)C(=O)[O-])C(=O)N32)c1	ZINC000070706316	553627677	/nfs/dbraw/zinc/62/76/77/553627677.db2.gz	OPPCJIJXQROVHZ-GVUKDKGQSA-N	-1	0	570.627	3.772	50	30	biogenic	KHEARM
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CS)C(=O)[O-])C(=O)N32)cc1	ZINC000070706410	553628015	/nfs/dbraw/zinc/62/80/15/553628015.db2.gz	WROIYSXCBAJVDZ-LLZJGCNPSA-N	-1	0	570.627	3.772	50	30	biogenic	KHEARM
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CS)C(=O)[O-])C(=O)N32)cc1	ZINC000070706413	553628041	/nfs/dbraw/zinc/62/80/41/553628041.db2.gz	WROIYSXCBAJVDZ-GVUKDKGQSA-N	-1	0	570.627	3.772	50	30	biogenic	KHEARM
COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)cc(OC)c1OC	ZINC000070707367	553630664	/nfs/dbraw/zinc/63/06/64/553630664.db2.gz	KJDXRTHTLSYZDU-DZCITIIWSA-N	-1	0	533.533	3.520	50	30	biogenic	KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)c(OC)c1OC	ZINC000070707561	553631206	/nfs/dbraw/zinc/63/12/06/553631206.db2.gz	VDYGEGBGFPDGRM-ZPZBNPFISA-N	-1	0	533.533	3.520	50	30	biogenic	KHEARM
Cc1cc(C)c(S(=O)(=O)N=C(N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c(C)c1	ZINC000071788119	553637731	/nfs/dbraw/zinc/63/77/31/553637731.db2.gz	JHMUQIZIPLJEHW-AREMUKBSSA-N	-1	0	578.691	3.977	50	30		KHEARM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000079216688	553670923	/nfs/dbraw/zinc/67/09/23/553670923.db2.gz	JSQRMXTWGNYVKY-NUTNHOBCSA-N	-1	0	689.806	3.552	50	30	biogenic	KHEARM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000079216693	553670899	/nfs/dbraw/zinc/67/08/99/553670899.db2.gz	JSQRMXTWGNYVKY-RXQGTVMWSA-N	-1	0	689.806	3.552	50	30	biogenic	KHEARM
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@@H](CC(=O)[O-])c1ccccc1	ZINC000079216708	553670979	/nfs/dbraw/zinc/67/09/79/553670979.db2.gz	BLTRAGANRRZXTM-XVYPCHICSA-N	-1	0	722.876	3.628	50	30	biogenic	KHEARM
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@@H](CC(=O)[O-])c1ccccc1	ZINC000079216712	553670941	/nfs/dbraw/zinc/67/09/41/553670941.db2.gz	BLTRAGANRRZXTM-IUWZDPADSA-N	-1	0	722.876	3.628	50	30	biogenic	KHEARM
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@H](CC(=O)[O-])c1ccccc1	ZINC000079216715	553670887	/nfs/dbraw/zinc/67/08/87/553670887.db2.gz	BLTRAGANRRZXTM-CTXMUOBZSA-N	-1	0	722.876	3.628	50	30	biogenic	KHEARM
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@H](CC(=O)[O-])c1ccccc1	ZINC000079216718	553670871	/nfs/dbraw/zinc/67/08/71/553670871.db2.gz	BLTRAGANRRZXTM-SLJHGLMUSA-N	-1	0	722.876	3.628	50	30	biogenic	KHEARM
COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)c2c1	ZINC000079216772	553671298	/nfs/dbraw/zinc/67/12/98/553671298.db2.gz	IDYPHOUSCUFIAJ-JIDXOOBHSA-N	-1	0	678.779	3.660	50	30	biogenic	KHEARM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000079216785	553671281	/nfs/dbraw/zinc/67/12/81/553671281.db2.gz	CVXPWHDYRLDSKV-XOJJXYFVSA-N	-1	0	646.737	3.614	50	30	biogenic	KHEARM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000079216789	553671286	/nfs/dbraw/zinc/67/12/86/553671286.db2.gz	CVXPWHDYRLDSKV-YPZXBBDFSA-N	-1	0	646.737	3.614	50	30	biogenic	KHEARM
COC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000079221578	553672166	/nfs/dbraw/zinc/67/21/66/553672166.db2.gz	AGIOKVHYHRLAPU-QVJUVWLASA-N	-1	0	668.740	3.656	50	30	biogenic	KHEARM
COC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000079221584	553672188	/nfs/dbraw/zinc/67/21/88/553672188.db2.gz	AGIOKVHYHRLAPU-SSGXQLIISA-N	-1	0	668.740	3.656	50	30	biogenic	KHEARM
COC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000079221590	553672141	/nfs/dbraw/zinc/67/21/41/553672141.db2.gz	AGIOKVHYHRLAPU-FLWMZAPWSA-N	-1	0	668.740	3.656	50	30	biogenic	KHEARM
COC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000079221594	553672177	/nfs/dbraw/zinc/67/21/77/553672177.db2.gz	AGIOKVHYHRLAPU-CQTRBJPZSA-N	-1	0	668.740	3.656	50	30	biogenic	KHEARM
CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)o1	ZINC000084688253	553678037	/nfs/dbraw/zinc/67/80/37/553678037.db2.gz	WWQVQEAUCKSSRM-GDNBJRDFSA-N	-1	0	527.411	3.933	50	30		KHEARM
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1	ZINC000085417075	553681355	/nfs/dbraw/zinc/68/13/55/553681355.db2.gz	RZOFQGMFGURRPH-UHFFFAOYSA-N	-1	0	508.507	3.602	50	30		KHEARM
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCC	ZINC000087529240	1066882892	/nfs/dbraw/zinc/88/28/92/1066882892.db2.gz	TWOCGGYLNFTSJO-MOPGFXCFSA-N	-1	0	511.549	3.708	50	30	in-vitro	KHEARM
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000095201988	553700778	/nfs/dbraw/zinc/70/07/78/553700778.db2.gz	JQAGCCUVUJTOIP-FPTDNZKUSA-N	-1	0	514.556	3.922	50	30		KHEARM
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000095201989	553700753	/nfs/dbraw/zinc/70/07/53/553700753.db2.gz	JQAGCCUVUJTOIP-RCDICMHDSA-N	-1	0	514.556	3.922	50	30		KHEARM
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000095201990	553700746	/nfs/dbraw/zinc/70/07/46/553700746.db2.gz	JQAGCCUVUJTOIP-PEBXRYMYSA-N	-1	0	514.556	3.922	50	30		KHEARM
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000095201991	553700662	/nfs/dbraw/zinc/70/06/62/553700662.db2.gz	JQAGCCUVUJTOIP-JLCFBVMHSA-N	-1	0	514.556	3.922	50	30		KHEARM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1=O	ZINC000097402252	553758593	/nfs/dbraw/zinc/75/85/93/553758593.db2.gz	YVSOYCIPZCXILD-NHFJDJAPSA-N	-1	0	506.931	3.737	50	30		KHEARM
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)nnc1-c1ccco1	ZINC000097939447	553759426	/nfs/dbraw/zinc/75/94/26/553759426.db2.gz	LAKCPEXRCBQEGI-UHFFFAOYSA-N	-1	0	525.616	3.663	50	30		KHEARM
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000097939661	553760223	/nfs/dbraw/zinc/76/02/23/553760223.db2.gz	DAGDKBZJUOWHHN-LMKMVOKYSA-N	-1	0	538.553	3.869	50	30		KHEARM
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000097939662	553760265	/nfs/dbraw/zinc/76/02/65/553760265.db2.gz	DAGDKBZJUOWHHN-IVCQMTBJSA-N	-1	0	538.553	3.869	50	30		KHEARM
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000097939663	553760173	/nfs/dbraw/zinc/76/01/73/553760173.db2.gz	DAGDKBZJUOWHHN-CPJLOUKISA-N	-1	0	538.553	3.869	50	30		KHEARM
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000097939664	553760211	/nfs/dbraw/zinc/76/02/11/553760211.db2.gz	DAGDKBZJUOWHHN-PUAOIOHZSA-N	-1	0	538.553	3.869	50	30		KHEARM
C[C@H](Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1)C(=O)[O-]	ZINC000097940216	553763792	/nfs/dbraw/zinc/76/37/92/553763792.db2.gz	CTUAHBUAUNJGEC-REOHCLBHSA-N	-1	0	500.196	3.501	50	30		KHEARM
C[C@@H](Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1)C(=O)[O-]	ZINC000097940217	553763714	/nfs/dbraw/zinc/76/37/14/553763714.db2.gz	CTUAHBUAUNJGEC-UWTATZPHSA-N	-1	0	500.196	3.501	50	30		KHEARM
CC/N=C1/S/C(=C\c2cc(I)c(OCC(=O)[O-])c(I)c2)C(=O)N1CC	ZINC000097944505	553769785	/nfs/dbraw/zinc/76/97/85/553769785.db2.gz	DNDRHWSDIWUTRS-CPLCJUBRSA-N	-1	0	586.189	3.671	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000097952542	553816689	/nfs/dbraw/zinc/81/66/89/553816689.db2.gz	ALKOUDKUZAPSGQ-LJQANCHMSA-N	-1	0	522.535	3.816	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000097952543	553816665	/nfs/dbraw/zinc/81/66/65/553816665.db2.gz	ALKOUDKUZAPSGQ-IBGZPJMESA-N	-1	0	522.535	3.816	50	30		KHEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1	ZINC000097952966	553818183	/nfs/dbraw/zinc/81/81/83/553818183.db2.gz	WCNDOUBUVIDJCX-OAQYLSRUSA-N	-1	0	534.546	3.995	50	30		KHEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1	ZINC000097952967	553818188	/nfs/dbraw/zinc/81/81/88/553818188.db2.gz	WCNDOUBUVIDJCX-NRFANRHFSA-N	-1	0	534.546	3.995	50	30		KHEARM
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1	ZINC000097958378	553853693	/nfs/dbraw/zinc/85/36/93/553853693.db2.gz	UNRFTIMWCSPCNB-UHFFFAOYSA-N	-1	0	565.681	3.982	50	30		KHEARM
COc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])nc(NCc3ccco3)[nH]2)cc1	ZINC000097966083	553907033	/nfs/dbraw/zinc/90/70/33/553907033.db2.gz	JSMIABBMRVLBKH-BHGWPJFGSA-N	-1	0	521.450	3.797	50	30		KHEARM
COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O	ZINC000097968011	553926182	/nfs/dbraw/zinc/92/61/82/553926182.db2.gz	JFJBYYJKUDDNLE-GOSISDBHSA-N	-1	0	560.382	3.877	50	30		KHEARM
COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O	ZINC000097968012	553926173	/nfs/dbraw/zinc/92/61/73/553926173.db2.gz	JFJBYYJKUDDNLE-SFHVURJKSA-N	-1	0	560.382	3.877	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000097969731	553944113	/nfs/dbraw/zinc/94/41/13/553944113.db2.gz	AAQUXUGRDVNUBC-HXUWFJFHSA-N	-1	0	550.545	3.579	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000097969732	553944154	/nfs/dbraw/zinc/94/41/54/553944154.db2.gz	AAQUXUGRDVNUBC-FQEVSTJZSA-N	-1	0	550.545	3.579	50	30		KHEARM
O=C1Nc2ccc([N+](=O)[O-])cc2C1=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1	ZINC000097980701	553990249	/nfs/dbraw/zinc/99/02/49/553990249.db2.gz	SNZLZKCZUHKRFY-UHFFFAOYSA-N	-1	0	516.879	3.726	50	30		KHEARM
Cc1ccc(C)c(Nc2nc(=NN=Cc3cc([N+](=O)[O-])cc(Br)c3[O-])nc(N3CCOCC3)[nH]2)c1	ZINC000098001245	554051956	/nfs/dbraw/zinc/05/19/56/554051956.db2.gz	FUVWVPXWBWMBNY-WYMPLXKRSA-N	-1	0	543.382	3.891	50	30		KHEARM
Cc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])cc(Br)c3[O-])nc(N3CCOCC3)[nH]2)cc1	ZINC000098001376	554052308	/nfs/dbraw/zinc/05/23/08/554052308.db2.gz	OJXKYMIINHMBIX-FSJBWODESA-N	-1	0	529.355	3.583	50	30		KHEARM
CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(-c2ccccc2)c2cc(Br)c([O-])c(CN3CCOCC3)c21	ZINC000098006354	554061654	/nfs/dbraw/zinc/06/16/54/554061654.db2.gz	YYOMHEYRWAXSCP-UHFFFAOYSA-N	-1	0	596.526	3.749	50	30		KHEARM
COc1ccc(CCN2C(=O)[C@@](NS(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	ZINC000098043518	554127987	/nfs/dbraw/zinc/12/79/87/554127987.db2.gz	IXSVRJSUPFAABZ-MUUNZHRXSA-N	-1	0	623.650	3.970	50	30		KHEARM
COc1ccc(CCN2C(=O)[C@](NS(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	ZINC000098043519	554127980	/nfs/dbraw/zinc/12/79/80/554127980.db2.gz	IXSVRJSUPFAABZ-NDEPHWFRSA-N	-1	0	623.650	3.970	50	30		KHEARM
O=C(CSc1nnc(NN=Cc2cc(Br)c([O-])c(Br)c2)[nH]1)Nc1nccs1	ZINC000098045974	554135043	/nfs/dbraw/zinc/13/50/43/554135043.db2.gz	SJRKSLCFBXEGIN-BLLMUTORSA-N	-1	0	533.231	3.669	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OC)c2OC)nc1C	ZINC000098046565	554140721	/nfs/dbraw/zinc/14/07/21/554140721.db2.gz	LIBHOQRHXRWPBT-HXUWFJFHSA-N	-1	0	552.561	3.809	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OC)c2OC)nc1C	ZINC000098046566	554140564	/nfs/dbraw/zinc/14/05/64/554140564.db2.gz	LIBHOQRHXRWPBT-FQEVSTJZSA-N	-1	0	552.561	3.809	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3sc(C)nc3C)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000098046625	554141487	/nfs/dbraw/zinc/14/14/87/554141487.db2.gz	YIRCGCATNXTCFA-MRXNPFEDSA-N	-1	0	527.580	3.881	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3sc(C)nc3C)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000098046626	554141632	/nfs/dbraw/zinc/14/16/32/554141632.db2.gz	YIRCGCATNXTCFA-INIZCTEOSA-N	-1	0	527.580	3.881	50	30		KHEARM
NS(=O)(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000100005799	554178028	/nfs/dbraw/zinc/17/80/28/554178028.db2.gz	WXNBGTSNQXGLTG-SLMZUGIISA-N	-1	0	547.578	3.585	50	30		KHEARM
Cc1c(C)c(S(=O)(=O)NN=CNCCC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])c(C)c2c1OC(C)(C)CC2	ZINC000100007805	554179062	/nfs/dbraw/zinc/17/90/62/554179062.db2.gz	LNTBOXLAFGSUJO-QHCPKHFHSA-N	-1	0	574.700	3.686	50	30		KHEARM
COc1ccccc1N1CCN(/N=C/c2cc(I)cc(I)c2[O-])CC1	ZINC000100290219	554283370	/nfs/dbraw/zinc/28/33/70/554283370.db2.gz	UUHLNZNUSPICLO-CIAFOILYSA-N	-1	0	563.177	3.766	50	30		KHEARM
O=[N+]([O-])c1ccc([O-])c(CN=Nc2nc(OCCC(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)c1	ZINC000100459891	554397564	/nfs/dbraw/zinc/39/75/64/554397564.db2.gz	DDQCNPHPGATOEF-RWPZCVJISA-N	-1	0	546.510	3.585	50	30		KHEARM
[O-]c1c(I)cc(I)cc1/C=N/N1CCN(c2ccccc2)CC1	ZINC000100460506	554397702	/nfs/dbraw/zinc/39/77/02/554397702.db2.gz	YLZYATGHAZKGKI-UDWIEESQSA-N	-1	0	533.151	3.758	50	30		KHEARM
NS(=O)(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000100470988	554398635	/nfs/dbraw/zinc/39/86/35/554398635.db2.gz	SEDWVQUODYOYPU-XAYXJRQQSA-N	-1	0	502.581	3.677	50	30		KHEARM
NS(=O)(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000100554033	554415774	/nfs/dbraw/zinc/41/57/74/554415774.db2.gz	SEDWVQUODYOYPU-SLMZUGIISA-N	-1	0	502.581	3.677	50	30		KHEARM
O=C([O-])c1ccc(N2C(=O)C[C@H](SC(=NCc3ccc4c(c3)OCO4)Nc3ccccc3)C2=O)cc1	ZINC000100564926	554419437	/nfs/dbraw/zinc/41/94/37/554419437.db2.gz	RETLVZRQVOTGJJ-QFIPXVFZSA-N	-1	0	503.536	3.956	50	30		KHEARM
O=C(C=C([O-])c1ccccc1NC1=CC(=O)C(=O)c2ccccc21)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O	ZINC000100721672	554455742	/nfs/dbraw/zinc/45/57/42/554455742.db2.gz	VTVUCNCEGWQSJU-UHFFFAOYSA-N	-1	0	552.926	3.693	50	30		KHEARM
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=NS(=O)(=O)c3ccccc3)c3ccccc3)cc2)nn1	ZINC000100820910	554480148	/nfs/dbraw/zinc/48/01/48/554480148.db2.gz	WNYUDKCYTDGPOI-UHFFFAOYSA-N	-1	0	523.596	3.534	50	30		KHEARM
Cn1c(=O)cc(Oc2ccccc2/N=C/c2cc(Br)c([O-])c(Br)c2)n(C)c1=O	ZINC000100839321	554487251	/nfs/dbraw/zinc/48/72/51/554487251.db2.gz	OMSIEAZTUKKWJJ-LSHDLFTRSA-N	-1	0	509.154	3.858	50	30		KHEARM
[O-]c1c(I)cc(I)cc1C=NN1C(=S)N=NC1COc1ccccc1	ZINC000100852838	554493138	/nfs/dbraw/zinc/49/31/38/554493138.db2.gz	OTPVPMLXUGYVCL-UFWORHAWSA-N	-1	0	578.173	3.943	50	30		KHEARM
[O-]c1c(I)cc(I)cc1/C=N/N1CCN(Cc2ccccc2)CC1	ZINC000100857728	554494093	/nfs/dbraw/zinc/49/40/93/554494093.db2.gz	HJYWSHICQQSOGO-CIAFOILYSA-N	-1	0	547.178	3.753	50	30		KHEARM
Cc1nc2ccccc2c(=O)n1/N=C/c1cc(I)cc(I)c1[O-]	ZINC000100871592	554499612	/nfs/dbraw/zinc/49/96/12/554499612.db2.gz	YWGYMLMQEZYUIQ-UFWORHAWSA-N	-1	0	531.091	3.502	50	30		KHEARM
COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Br)c1OCC(=O)[O-]	ZINC000100947907	554536506	/nfs/dbraw/zinc/53/65/06/554536506.db2.gz	DZEIYVQKGUHOQE-AFUMVMLFSA-N	-1	0	548.442	3.533	50	30		KHEARM
C=CCN1C(=O)[N-]C(=O)/C(=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)C1=O	ZINC000100950009	554537043	/nfs/dbraw/zinc/53/70/43/554537043.db2.gz	YAXNJCPUIQOHRJ-DHDCSXOGSA-N	-1	0	536.297	3.666	50	30		KHEARM
CC/N=C1/S/C(=C/c2cc(I)c(OCC(=O)[O-])c(I)c2)C(=O)N1CC	ZINC000100956674	554539638	/nfs/dbraw/zinc/53/96/38/554539638.db2.gz	DNDRHWSDIWUTRS-HIZUVTEDSA-N	-1	0	586.189	3.671	50	30		KHEARM
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Br)cc1	ZINC000101069761	554574094	/nfs/dbraw/zinc/57/40/94/554574094.db2.gz	ORKCWTRSSNWACP-YDJIHCHBSA-N	-1	0	550.247	3.966	50	30		KHEARM
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Br)cc1	ZINC000101069762	554574060	/nfs/dbraw/zinc/57/40/60/554574060.db2.gz	ORKCWTRSSNWACP-NHFXJNLRSA-N	-1	0	550.247	3.966	50	30		KHEARM
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000101069826	554574252	/nfs/dbraw/zinc/57/42/52/554574252.db2.gz	NFCBICSGZIMDEQ-YDJIHCHBSA-N	-1	0	505.796	3.856	50	30		KHEARM
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000101069827	554574235	/nfs/dbraw/zinc/57/42/35/554574235.db2.gz	NFCBICSGZIMDEQ-NHFXJNLRSA-N	-1	0	505.796	3.856	50	30		KHEARM
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(C)c(C)cc3Br)c(OC)c2)C1=O	ZINC000101094996	554584199	/nfs/dbraw/zinc/58/41/99/554584199.db2.gz	SGTBEPPEAMBVNQ-BOPFTXTBSA-N	-1	0	542.386	3.740	50	30		KHEARM
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Br)cc1	ZINC000101100173	554586851	/nfs/dbraw/zinc/58/68/51/554586851.db2.gz	NIDIHGJKFTYSCS-YDJIHCHBSA-N	-1	0	550.247	3.966	50	30		KHEARM
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(Br)cc1	ZINC000101100174	554586864	/nfs/dbraw/zinc/58/68/64/554586864.db2.gz	NIDIHGJKFTYSCS-NHFXJNLRSA-N	-1	0	550.247	3.966	50	30		KHEARM
CCOc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000101162668	554659999	/nfs/dbraw/zinc/65/99/99/554659999.db2.gz	UNMHXDGFWHTNDO-HSZRJFAPSA-N	-1	0	545.430	3.854	50	30		KHEARM
CCOc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000101162669	554659953	/nfs/dbraw/zinc/65/99/53/554659953.db2.gz	UNMHXDGFWHTNDO-QHCPKHFHSA-N	-1	0	545.430	3.854	50	30		KHEARM
CCOc1cccc([C@@H]2C(C(=O)c3cc(Br)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000101162672	554660021	/nfs/dbraw/zinc/66/00/21/554660021.db2.gz	WXFYEXUCAIHVSD-HSZRJFAPSA-N	-1	0	545.430	3.854	50	30		KHEARM
CCOc1cccc([C@H]2C(C(=O)c3cc(Br)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000101162674	554660029	/nfs/dbraw/zinc/66/00/29/554660029.db2.gz	WXFYEXUCAIHVSD-QHCPKHFHSA-N	-1	0	545.430	3.854	50	30		KHEARM
CCOc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000101162750	554660334	/nfs/dbraw/zinc/66/03/34/554660334.db2.gz	WFRCNEYJHSBLMN-XMMPIXPASA-N	-1	0	575.456	3.863	50	30		KHEARM
CCOc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000101162752	554660343	/nfs/dbraw/zinc/66/03/43/554660343.db2.gz	WFRCNEYJHSBLMN-DEOSSOPVSA-N	-1	0	575.456	3.863	50	30		KHEARM
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1	ZINC000101217374	554684848	/nfs/dbraw/zinc/68/48/48/554684848.db2.gz	DCKDPMCNPVYFSH-UHFFFAOYSA-N	-1	0	541.655	3.509	50	30		KHEARM
C=CCN1C(=O)S/C(=C/c2cc(Br)cc(I)c2OCC(=O)[O-])C1=O	ZINC000101239185	554692968	/nfs/dbraw/zinc/69/29/68/554692968.db2.gz	DJDKRLZQXYYRNH-VZUCSPMQSA-N	-1	0	524.130	3.739	50	30		KHEARM
C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000101277637	554703892	/nfs/dbraw/zinc/70/38/92/554703892.db2.gz	TUJFAYMIRDJOGA-HOGKFDNTSA-N	-1	0	576.583	3.978	50	30		KHEARM
C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000101277639	554703870	/nfs/dbraw/zinc/70/38/70/554703870.db2.gz	TUJFAYMIRDJOGA-MOBKVPTQSA-N	-1	0	576.583	3.978	50	30		KHEARM
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000101327763	554729542	/nfs/dbraw/zinc/72/95/42/554729542.db2.gz	CUFJZNJHRUGJFA-UHFFFAOYSA-N	-1	0	530.404	3.586	50	30		KHEARM
COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Br)cc3)cc2)nc(OC)n1	ZINC000101468370	1066195695	/nfs/dbraw/zinc/19/56/95/1066195695.db2.gz	PNGAUCNFVLKEPX-QXMHVHEDSA-N	-1	0	519.377	3.866	50	30		KHEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccc(S(N)(=O)=O)cc4)c3=O)n2)cc1	ZINC000101483115	554784775	/nfs/dbraw/zinc/78/47/75/554784775.db2.gz	POUOTVGYTZCUJR-FAJYDZGRSA-N	-1	0	577.604	3.593	50	30		KHEARM
COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccc(S(N)(=O)=O)cc4)c3=O)n2)cc1	ZINC000101483117	554784846	/nfs/dbraw/zinc/78/48/46/554784846.db2.gz	POUOTVGYTZCUJR-BYNJWEBRSA-N	-1	0	577.604	3.593	50	30		KHEARM
COC(=O)COc1c(Br)cc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC	ZINC000101554258	554796623	/nfs/dbraw/zinc/79/66/23/554796623.db2.gz	IZZCAWNRTJDGEI-IJMYDWDKSA-N	-1	0	535.372	3.942	50	30		KHEARM
CC/N=C1\S/C(=C/c2cc(I)c(OCC(=O)[O-])c(I)c2)C(=O)N1CC	ZINC000101635817	554812902	/nfs/dbraw/zinc/81/29/02/554812902.db2.gz	DNDRHWSDIWUTRS-XXDOOMIPSA-N	-1	0	586.189	3.671	50	30		KHEARM
CC/N=C1\S/C(=C\c2cc(I)c(OCC(=O)[O-])c(I)c2)C(=O)N1CC	ZINC000101635823	554812877	/nfs/dbraw/zinc/81/28/77/554812877.db2.gz	DNDRHWSDIWUTRS-GSVMOTNGSA-N	-1	0	586.189	3.671	50	30		KHEARM
N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(Br)cc4)ccc3n2)CC1	ZINC000102314159	554910561	/nfs/dbraw/zinc/91/05/61/554910561.db2.gz	XWSFOBYGWKJYPA-UHFFFAOYSA-N	-1	0	544.431	3.532	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000102552131	554962560	/nfs/dbraw/zinc/96/25/60/554962560.db2.gz	QRKCSEFXUHXNCE-SELCWUDQSA-N	-1	0	509.496	3.781	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000102552141	554962532	/nfs/dbraw/zinc/96/25/32/554962532.db2.gz	QRKCSEFXUHXNCE-GHNGSUTGSA-N	-1	0	509.496	3.781	50	30		KHEARM
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000102554811	554963811	/nfs/dbraw/zinc/96/38/11/554963811.db2.gz	UBFGCJJWQOWZEC-WHIIXXIBSA-N	-1	0	548.614	3.608	50	30		KHEARM
COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	ZINC000102588643	554973559	/nfs/dbraw/zinc/97/35/59/554973559.db2.gz	SCOCMPBPLMPDFM-WAUVLBAPSA-N	-1	0	523.567	3.822	50	30		KHEARM
COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	ZINC000102588649	554973898	/nfs/dbraw/zinc/97/38/98/554973898.db2.gz	SCOCMPBPLMPDFM-NSEAICKMSA-N	-1	0	523.567	3.822	50	30		KHEARM
COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O	ZINC000102590194	554973875	/nfs/dbraw/zinc/97/38/75/554973875.db2.gz	VQSBYYICLNFOHY-SELCWUDQSA-N	-1	0	560.382	3.721	50	30		KHEARM
COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O	ZINC000102590203	554973888	/nfs/dbraw/zinc/97/38/88/554973888.db2.gz	VQSBYYICLNFOHY-GHNGSUTGSA-N	-1	0	560.382	3.721	50	30		KHEARM
COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1	ZINC000102598132	554977457	/nfs/dbraw/zinc/97/74/57/554977457.db2.gz	PEZWQVLDSOKLOD-JBCNATCCSA-N	-1	0	534.546	3.838	50	30		KHEARM
COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1	ZINC000102598134	554977449	/nfs/dbraw/zinc/97/74/49/554977449.db2.gz	PEZWQVLDSOKLOD-MRJHHRETSA-N	-1	0	534.546	3.838	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C	ZINC000102654156	554997625	/nfs/dbraw/zinc/99/76/25/554997625.db2.gz	JLLDFYRMMWFVJV-LFVOPCPISA-N	-1	0	510.499	3.775	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C	ZINC000102654159	554997615	/nfs/dbraw/zinc/99/76/15/554997615.db2.gz	JLLDFYRMMWFVJV-WOOAAIBNSA-N	-1	0	510.499	3.775	50	30		KHEARM
COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	ZINC000102665050	555001467	/nfs/dbraw/zinc/00/14/67/555001467.db2.gz	SCOCMPBPLMPDFM-HDTBSZCESA-N	-1	0	523.567	3.822	50	30		KHEARM
COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	ZINC000102665053	555001487	/nfs/dbraw/zinc/00/14/87/555001487.db2.gz	SCOCMPBPLMPDFM-HEWWQJFPSA-N	-1	0	523.567	3.822	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2cc(OC)ccc2OC)nc1C	ZINC000102691707	555008656	/nfs/dbraw/zinc/00/86/56/555008656.db2.gz	NIMINMSPHOFTKG-YDJIHCHBSA-N	-1	0	524.551	3.890	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2cc(OC)ccc2OC)nc1C	ZINC000102691712	555008621	/nfs/dbraw/zinc/00/86/21/555008621.db2.gz	NIMINMSPHOFTKG-NHFXJNLRSA-N	-1	0	524.551	3.890	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(O)c(OC)c2)nc1C	ZINC000102699373	555012455	/nfs/dbraw/zinc/01/24/55/555012455.db2.gz	AKNRMFWZTKVXEM-NHFXJNLRSA-N	-1	0	524.551	3.896	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(O)c(OC)c2)nc1C	ZINC000102699380	555012472	/nfs/dbraw/zinc/01/24/72/555012472.db2.gz	AKNRMFWZTKVXEM-YDJIHCHBSA-N	-1	0	524.551	3.896	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2cccc(OC)c2OC)nc1C	ZINC000102701757	555013058	/nfs/dbraw/zinc/01/30/58/555013058.db2.gz	IBBOQBJBKSIHLZ-LFVOPCPISA-N	-1	0	524.551	3.890	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2cccc(OC)c2OC)nc1C	ZINC000102701762	555013157	/nfs/dbraw/zinc/01/31/57/555013157.db2.gz	IBBOQBJBKSIHLZ-WOOAAIBNSA-N	-1	0	524.551	3.890	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C	ZINC000102707008	555015080	/nfs/dbraw/zinc/01/50/80/555015080.db2.gz	RLZNMNJPGBTIBB-YDJIHCHBSA-N	-1	0	524.551	3.890	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	ZINC000102707013	555015371	/nfs/dbraw/zinc/01/53/71/555015371.db2.gz	RLZNMNJPGBTIBB-NHFXJNLRSA-N	-1	0	524.551	3.890	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000102712546	555016937	/nfs/dbraw/zinc/01/69/37/555016937.db2.gz	IZRFCHSZJQMKHF-SELCWUDQSA-N	-1	0	509.496	3.781	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000102712550	555017040	/nfs/dbraw/zinc/01/70/40/555017040.db2.gz	IZRFCHSZJQMKHF-GHNGSUTGSA-N	-1	0	509.496	3.781	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000102713255	555017580	/nfs/dbraw/zinc/01/75/80/555017580.db2.gz	GUHXNMANVSENPC-SELCWUDQSA-N	-1	0	509.496	3.781	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000102713256	555017707	/nfs/dbraw/zinc/01/77/07/555017707.db2.gz	GUHXNMANVSENPC-GHNGSUTGSA-N	-1	0	509.496	3.781	50	30		KHEARM
CCOc1cc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O	ZINC000102713593	555018053	/nfs/dbraw/zinc/01/80/53/555018053.db2.gz	GTRYYARHVZPSTM-YDJIHCHBSA-N	-1	0	524.551	3.977	50	30		KHEARM
CCOc1cc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O	ZINC000102713599	555017989	/nfs/dbraw/zinc/01/79/89/555017989.db2.gz	GTRYYARHVZPSTM-NHFXJNLRSA-N	-1	0	524.551	3.977	50	30		KHEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000102715297	555018658	/nfs/dbraw/zinc/01/86/58/555018658.db2.gz	AABMFUVAHJMZJL-HOGKFDNTSA-N	-1	0	510.499	3.652	50	30		KHEARM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000102715300	555018489	/nfs/dbraw/zinc/01/84/89/555018489.db2.gz	AABMFUVAHJMZJL-MOBKVPTQSA-N	-1	0	510.499	3.652	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000102731128	555023748	/nfs/dbraw/zinc/02/37/48/555023748.db2.gz	UGOZAUKPDGRGJK-LFVOPCPISA-N	-1	0	522.535	3.660	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000102731131	555023837	/nfs/dbraw/zinc/02/38/37/555023837.db2.gz	UGOZAUKPDGRGJK-WOOAAIBNSA-N	-1	0	522.535	3.660	50	30		KHEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000102867627	555096970	/nfs/dbraw/zinc/09/69/70/555096970.db2.gz	IBAJTISACTYZOC-HOGKFDNTSA-N	-1	0	519.019	3.583	50	30		KHEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000102867632	555096962	/nfs/dbraw/zinc/09/69/62/555096962.db2.gz	IBAJTISACTYZOC-MOBKVPTQSA-N	-1	0	519.019	3.583	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C	ZINC000102876763	555106340	/nfs/dbraw/zinc/10/63/40/555106340.db2.gz	RZPRCWXFLXIPFH-NHFXJNLRSA-N	-1	0	524.551	3.896	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C	ZINC000102876766	555106663	/nfs/dbraw/zinc/10/66/63/555106663.db2.gz	RZPRCWXFLXIPFH-YDJIHCHBSA-N	-1	0	524.551	3.896	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000102880265	555109320	/nfs/dbraw/zinc/10/93/20/555109320.db2.gz	OMGGICJFXPFVJP-SELCWUDQSA-N	-1	0	509.496	3.781	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	ZINC000102880268	555109298	/nfs/dbraw/zinc/10/92/98/555109298.db2.gz	OMGGICJFXPFVJP-GHNGSUTGSA-N	-1	0	509.496	3.781	50	30		KHEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	ZINC000102884690	555114176	/nfs/dbraw/zinc/11/41/76/555114176.db2.gz	GPJOIJUEJFZFRN-HOGKFDNTSA-N	-1	0	528.970	3.631	50	30		KHEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	ZINC000102884691	555114163	/nfs/dbraw/zinc/11/41/63/555114163.db2.gz	GPJOIJUEJFZFRN-MOBKVPTQSA-N	-1	0	528.970	3.631	50	30		KHEARM
NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102885921	555116125	/nfs/dbraw/zinc/11/61/25/555116125.db2.gz	XNDUOACYUAOEHX-YDJIHCHBSA-N	-1	0	513.915	3.522	50	30		KHEARM
NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102885923	555116037	/nfs/dbraw/zinc/11/60/37/555116037.db2.gz	XNDUOACYUAOEHX-NHFXJNLRSA-N	-1	0	513.915	3.522	50	30		KHEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000102887990	555120423	/nfs/dbraw/zinc/12/04/23/555120423.db2.gz	SJKQZRABJSVNBU-JBCNATCCSA-N	-1	0	564.572	3.812	50	30		KHEARM
CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000102887992	555120433	/nfs/dbraw/zinc/12/04/33/555120433.db2.gz	SJKQZRABJSVNBU-MRJHHRETSA-N	-1	0	564.572	3.812	50	30		KHEARM
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC	ZINC000102888655	555121820	/nfs/dbraw/zinc/12/18/20/555121820.db2.gz	MNPCYYGYULXGOJ-HOGKFDNTSA-N	-1	0	528.970	3.631	50	30		KHEARM
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC	ZINC000102888657	555121734	/nfs/dbraw/zinc/12/17/34/555121734.db2.gz	MNPCYYGYULXGOJ-MOBKVPTQSA-N	-1	0	528.970	3.631	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000102891177	555126902	/nfs/dbraw/zinc/12/69/02/555126902.db2.gz	PWRVPXHKKHTDKJ-HJFSGKHBSA-N	-1	0	548.573	3.974	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000102891180	555126896	/nfs/dbraw/zinc/12/68/96/555126896.db2.gz	PWRVPXHKKHTDKJ-RQBWANKVSA-N	-1	0	548.573	3.974	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000102891182	555126816	/nfs/dbraw/zinc/12/68/16/555126816.db2.gz	PWRVPXHKKHTDKJ-IWUDECAASA-N	-1	0	548.573	3.974	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	ZINC000102891184	555126850	/nfs/dbraw/zinc/12/68/50/555126850.db2.gz	PWRVPXHKKHTDKJ-CGOGNACUSA-N	-1	0	548.573	3.974	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OC)cc2)nc1C	ZINC000102894790	555132939	/nfs/dbraw/zinc/13/29/39/555132939.db2.gz	JPJYKEIPYNLWRM-YDJIHCHBSA-N	-1	0	522.535	3.644	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OC)cc2)nc1C	ZINC000102894792	555132842	/nfs/dbraw/zinc/13/28/42/555132842.db2.gz	JPJYKEIPYNLWRM-NHFXJNLRSA-N	-1	0	522.535	3.644	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C	ZINC000102896098	555135783	/nfs/dbraw/zinc/13/57/83/555135783.db2.gz	WOXSEPRDQPKXMR-LFVOPCPISA-N	-1	0	510.524	3.587	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C	ZINC000102896100	555135731	/nfs/dbraw/zinc/13/57/31/555135731.db2.gz	WOXSEPRDQPKXMR-WOOAAIBNSA-N	-1	0	510.524	3.587	50	30		KHEARM
CS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2)cc1	ZINC000102924608	555148886	/nfs/dbraw/zinc/14/88/86/555148886.db2.gz	BZNMWXBOEMCBOQ-UHFFFAOYSA-N	-1	0	576.052	3.648	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)nc1C	ZINC000102929112	555154849	/nfs/dbraw/zinc/15/48/49/555154849.db2.gz	BUQVBYMFXDADEU-GROYHEBESA-N	-1	0	500.554	3.943	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	ZINC000102929113	555154855	/nfs/dbraw/zinc/15/48/55/555154855.db2.gz	BUQVBYMFXDADEU-HVESIFNPSA-N	-1	0	500.554	3.943	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(OC)c2OC)nc1C	ZINC000102931669	555159250	/nfs/dbraw/zinc/15/92/50/555159250.db2.gz	LWIJWYMJJFJDDF-IBOXJLQUSA-N	-1	0	500.554	3.943	50	30		KHEARM
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(OC)c2OC)nc1C	ZINC000102931671	555159220	/nfs/dbraw/zinc/15/92/20/555159220.db2.gz	LWIJWYMJJFJDDF-UYTDBDHRSA-N	-1	0	500.554	3.943	50	30		KHEARM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2C(=O)Nc3ccc(Br)cc32)cc1	ZINC000102983366	555189232	/nfs/dbraw/zinc/18/92/32/555189232.db2.gz	WRPPAXCJDWBREX-UHFFFAOYSA-N	-1	0	546.359	3.935	50	30		KHEARM
CCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1	ZINC000102996084	555195413	/nfs/dbraw/zinc/19/54/13/555195413.db2.gz	RPEGRIBLKYNXJW-UHFFFAOYSA-N	-1	0	512.674	3.630	50	30		KHEARM
[O-]N=C1c2cc(OCCN3CCOCC3)c(Br)cc2-c2cc(Br)c(OCCN3CCOCC3)cc21	ZINC000103555351	555445881	/nfs/dbraw/zinc/44/58/81/555445881.db2.gz	AIYBBPVPRDSHMH-UHFFFAOYSA-N	-1	0	611.331	3.841	50	30		KHEARM
C=CCN1C(=O)N/C(=C\c2cc(I)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O	ZINC000103846779	571363583	/nfs/dbraw/zinc/36/35/83/571363583.db2.gz	SBNYGEDOMVXNEP-YVLHZVERSA-N	-1	0	534.306	3.656	50	30		KHEARM
COc1cccc(-c2nc(SCC(=O)Nc3ccc(I)cc3)[n-]c(=O)c2C#N)c1	ZINC000106581933	571413042	/nfs/dbraw/zinc/41/30/42/571413042.db2.gz	UHBRQDHXNUZSCW-UHFFFAOYSA-N	-1	0	518.336	3.653	50	30		KHEARM
C#CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1I	ZINC000150372911	571466071	/nfs/dbraw/zinc/46/60/71/571466071.db2.gz	KZGMZHHWKZAWEL-ZSOIEALJSA-N	-1	0	616.124	3.713	50	30		KHEARM
O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccc2)cc2c1-c1c(cc(S(=O)(=O)NCc3ccccc3)cc1[N+](=O)[O-])C2=N[O-]	ZINC000150378586	571466836	/nfs/dbraw/zinc/46/68/36/571466836.db2.gz	GNBBLDACRPUJRY-UHFFFAOYSA-N	-1	0	623.625	3.667	50	30		KHEARM
C#CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1I	ZINC000150491649	571517231	/nfs/dbraw/zinc/51/72/31/571517231.db2.gz	YQXCILKUKZNZHM-DHDCSXOGSA-N	-1	0	628.160	3.583	50	30		KHEARM
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169660600	562864994	/nfs/dbraw/zinc/86/49/94/562864994.db2.gz	BTVYFIMKUHNOBZ-ODRIEIDWSA-N	-1	0	695.762	3.630	50	30		KHEARM
C=C(C)COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)cc1	ZINC000217863914	1066514922	/nfs/dbraw/zinc/51/49/22/1066514922.db2.gz	KACQRQZFWHGNPN-QFIPXVFZSA-N	-1	0	515.566	3.647	50	30		KHEARM
C=C(C)COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)cc1	ZINC000217863994	1066514893	/nfs/dbraw/zinc/51/48/93/1066514893.db2.gz	KACQRQZFWHGNPN-JOCHJYFZSA-N	-1	0	515.566	3.647	50	30		KHEARM
C#CCOc1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OC	ZINC000217881994	1066515000	/nfs/dbraw/zinc/51/50/00/1066515000.db2.gz	QCQLRLDENDSITF-HNNXBMFYSA-N	-1	0	516.458	3.744	50	30		KHEARM
C#CCOc1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OC	ZINC000217882074	1066514946	/nfs/dbraw/zinc/51/49/46/1066514946.db2.gz	QCQLRLDENDSITF-OAHLLOKOSA-N	-1	0	516.458	3.744	50	30		KHEARM
C=C(C)COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)cc1OC	ZINC000217889194	1066515116	/nfs/dbraw/zinc/51/51/16/1066515116.db2.gz	NRQNEGMUQGISRC-NRFANRHFSA-N	-1	0	545.592	3.656	50	30		KHEARM
C=C(C)COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)cc1OC	ZINC000217889267	1066515087	/nfs/dbraw/zinc/51/50/87/1066515087.db2.gz	NRQNEGMUQGISRC-OAQYLSRUSA-N	-1	0	545.592	3.656	50	30		KHEARM
COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)C(=O)C1=O	ZINC000218113228	571603540	/nfs/dbraw/zinc/60/35/40/571603540.db2.gz	LSMRJZDKSFFUAB-QZTJIDSGSA-N	-1	0	644.626	3.508	50	30		KHEARM
COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)=C([O-])C1=O	ZINC000218113406	571603370	/nfs/dbraw/zinc/60/33/70/571603370.db2.gz	LSMRJZDKSFFUAB-ROUUACIJSA-N	-1	0	644.626	3.508	50	30		KHEARM
C=C(C)COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])n3ccccc3nc2=O)cc1	ZINC000230469725	572186594	/nfs/dbraw/zinc/18/65/94/572186594.db2.gz	DPDHWSSLKFVVCA-JOCHJYFZSA-N	-1	0	515.566	3.647	50	30		KHEARM
C=C(C)COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])n3ccccc3nc2=O)cc1	ZINC000230469763	572186507	/nfs/dbraw/zinc/18/65/07/572186507.db2.gz	DPDHWSSLKFVVCA-QFIPXVFZSA-N	-1	0	515.566	3.647	50	30		KHEARM
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=C(N3CCCCC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C2=O	ZINC000245226033	572203422	/nfs/dbraw/zinc/20/34/22/572203422.db2.gz	FJRHLFDKUVIZHO-AYACJJGNSA-N	-1	0	736.859	3.873	50	30		KHEARM
CCCNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c([O-])c4C)C2=O)C1=O)C3=O	ZINC000245226202	572203621	/nfs/dbraw/zinc/20/36/21/572203621.db2.gz	KMESBDBRGIBJDJ-CINLJQABSA-N	-1	0	752.858	3.958	50	30		KHEARM
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=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000245226255	572203684	/nfs/dbraw/zinc/20/36/84/572203684.db2.gz	MQJLPWFRJVAPSQ-GIEUCFMNSA-N	-1	0	794.895	3.727	50	30		KHEARM
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=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000245226256	572203667	/nfs/dbraw/zinc/20/36/67/572203667.db2.gz	MQJLPWFRJVAPSQ-VNKANIAHSA-N	-1	0	794.895	3.727	50	30		KHEARM
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000252346952	572260106	/nfs/dbraw/zinc/26/01/06/572260106.db2.gz	MAMQACNXCBNHTD-VMLJMXFZSA-N	-1	0	502.652	3.867	50	30		KHEARM
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000252346953	572260104	/nfs/dbraw/zinc/26/01/04/572260104.db2.gz	MAMQACNXCBNHTD-VZMUYKKASA-N	-1	0	502.652	3.867	50	30		KHEARM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000252428385	562881707	/nfs/dbraw/zinc/88/17/07/562881707.db2.gz	BTVYFIMKUHNOBZ-OUZSJGKLSA-N	-1	0	695.762	3.630	50	30		KHEARM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000252428386	562881727	/nfs/dbraw/zinc/88/17/27/562881727.db2.gz	BTVYFIMKUHNOBZ-OWCCZAQESA-N	-1	0	695.762	3.630	50	30		KHEARM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O	ZINC000252428387	562881713	/nfs/dbraw/zinc/88/17/13/562881713.db2.gz	BTVYFIMKUHNOBZ-PSLVLWFBSA-N	-1	0	695.762	3.630	50	30		KHEARM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O	ZINC000252428388	562881715	/nfs/dbraw/zinc/88/17/15/562881715.db2.gz	BTVYFIMKUHNOBZ-RVIVEYSYSA-N	-1	0	695.762	3.630	50	30		KHEARM
COc1cc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(I)c1O	ZINC000252596782	572267041	/nfs/dbraw/zinc/26/70/41/572267041.db2.gz	CMKODVTWKNHYQB-BWBJDPRYSA-N	-1	0	510.309	3.937	50	30		KHEARM
COc1cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(I)c1O	ZINC000252596784	572267053	/nfs/dbraw/zinc/26/70/53/572267053.db2.gz	CMKODVTWKNHYQB-GCILHISBSA-N	-1	0	510.309	3.937	50	30		KHEARM
Cn1c(=O)cc(Oc2ccccc2N=Cc2cc(Br)c([O-])c(Br)c2)n(C)c1=O	ZINC000252623224	572270025	/nfs/dbraw/zinc/27/00/25/572270025.db2.gz	OMSIEAZTUKKWJJ-UHFFFAOYSA-N	-1	0	509.154	3.858	50	30		KHEARM
O=C1NC(=NN=Cc2cc(I)cc(I)c2[O-])S/C1=C\c1ccc(O)cc1O	ZINC000252624600	572270268	/nfs/dbraw/zinc/27/02/68/572270268.db2.gz	PRLUDCNNPXBBGO-MPLHKNBXSA-N	-1	0	607.167	3.607	50	30		KHEARM
O=C1NC(=NN=Cc2cc(I)cc(I)c2[O-])S/C1=C/c1ccc(O)cc1O	ZINC000252624601	572270274	/nfs/dbraw/zinc/27/02/74/572270274.db2.gz	PRLUDCNNPXBBGO-PVEQAIALSA-N	-1	0	607.167	3.607	50	30		KHEARM
NS(=O)(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1	ZINC000252627925	572270821	/nfs/dbraw/zinc/27/08/21/572270821.db2.gz	SEDWVQUODYOYPU-UHFFFAOYSA-N	-1	0	502.581	3.677	50	30		KHEARM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1=O	ZINC000252640614	572272378	/nfs/dbraw/zinc/27/23/78/572272378.db2.gz	YVSOYCIPZCXILD-UHFFFAOYSA-N	-1	0	506.931	3.737	50	30		KHEARM
Oc1c(I)cc(I)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	ZINC000252643254	572272483	/nfs/dbraw/zinc/27/24/83/572272483.db2.gz	ZTQBURYMZOHTMG-UHFFFAOYSA-N	-1	0	643.227	3.813	50	30		KHEARM
CC(C)(CNC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@H](O)C(=O)[O-]	ZINC000252677862	572281214	/nfs/dbraw/zinc/28/12/14/572281214.db2.gz	AFJXYTWZLFQIML-NVOGBEGZSA-N	-1	0	504.668	3.661	50	30		KHEARM
CC(C)(CNC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)[O-]	ZINC000252677863	572281175	/nfs/dbraw/zinc/28/11/75/572281175.db2.gz	AFJXYTWZLFQIML-YBUDAQCYSA-N	-1	0	504.668	3.661	50	30		KHEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O	ZINC000252678003	572281314	/nfs/dbraw/zinc/28/13/14/572281314.db2.gz	CHCPHKIHFYDASB-HPZSCNJASA-N	-1	0	524.658	3.986	50	30		KHEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000252678004	572281279	/nfs/dbraw/zinc/28/12/79/572281279.db2.gz	CHCPHKIHFYDASB-MLWFNECWSA-N	-1	0	524.658	3.986	50	30		KHEARM
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)N[C@@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000252679364	572281298	/nfs/dbraw/zinc/28/12/98/572281298.db2.gz	LIJRFLZASLDFJY-NFPBQCLBSA-N	-1	0	543.705	3.869	50	30		KHEARM
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000252679365	572281280	/nfs/dbraw/zinc/28/12/80/572281280.db2.gz	LIJRFLZASLDFJY-PQLNBTQLSA-N	-1	0	543.705	3.869	50	30		KHEARM
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252679415	572281482	/nfs/dbraw/zinc/28/14/82/572281482.db2.gz	MAMQACNXCBNHTD-AKFIHHOOSA-N	-1	0	502.652	3.867	50	30		KHEARM
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252679416	572281383	/nfs/dbraw/zinc/28/13/83/572281383.db2.gz	MAMQACNXCBNHTD-PVWLPYKKSA-N	-1	0	502.652	3.867	50	30		KHEARM
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000252679485	572281416	/nfs/dbraw/zinc/28/14/16/572281416.db2.gz	NDTASAZCTGYCNE-OBLILIMXSA-N	-1	0	534.719	3.964	50	30		KHEARM
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252679736	572281406	/nfs/dbraw/zinc/28/14/06/572281406.db2.gz	QLRINTQOBWHXKO-BAENWPLBSA-N	-1	0	500.636	3.718	50	30		KHEARM
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252679737	572281476	/nfs/dbraw/zinc/28/14/76/572281476.db2.gz	QLRINTQOBWHXKO-MJVBRSNXSA-N	-1	0	500.636	3.718	50	30		KHEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@H]1CC[C@H]2O	ZINC000252680100	572281589	/nfs/dbraw/zinc/28/15/89/572281589.db2.gz	VYRFMNAIRGMYOQ-HPZSCNJASA-N	-1	0	569.655	3.894	50	30		KHEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000252680101	572281599	/nfs/dbraw/zinc/28/15/99/572281599.db2.gz	VYRFMNAIRGMYOQ-MLWFNECWSA-N	-1	0	569.655	3.894	50	30		KHEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)ccc3C2=O)c(OC)c1OC	ZINC000253388489	572282946	/nfs/dbraw/zinc/28/29/46/572282946.db2.gz	QJCSHJSUFPZUDJ-GOIQHQRTSA-N	-1	0	525.554	3.715	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCc3nc4ccccc4[nH]3)C1=O)O2	ZINC000253395800	572283985	/nfs/dbraw/zinc/28/39/85/572283985.db2.gz	APARQPSNVXAQLF-BSKIJULFSA-N	-1	0	501.539	3.667	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCn3c(C)nc4ccccc43)C1=O)O2	ZINC000253398570	572284445	/nfs/dbraw/zinc/28/44/45/572284445.db2.gz	CEZSLKWAEOQDGI-BSKIJULFSA-N	-1	0	501.539	3.517	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC(=O)N3CCCc4ccccc43)C1=O)O2	ZINC000253398863	572284415	/nfs/dbraw/zinc/28/44/15/572284415.db2.gz	CJDRWGYPPINOPC-TYZGFQJPSA-N	-1	0	530.577	3.528	50	30		KHEARM
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C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@@H](CCSC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533309	572299309	/nfs/dbraw/zinc/29/93/09/572299309.db2.gz	FWMWFDLLCADIPD-XWVHHTPYSA-N	-1	0	587.783	3.513	50	30		KHEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533310	572299355	/nfs/dbraw/zinc/29/93/55/572299355.db2.gz	FWMWFDLLCADIPD-YMVHZDDQSA-N	-1	0	587.783	3.513	50	30		KHEARM
CCC[C@@H](NC(=O)[C@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533392	195477454	/nfs/dbraw/zinc/47/74/54/195477454.db2.gz	JLJKKFQQVJVIEC-IAKYHQSLSA-N	-1	0	573.731	3.516	50	30		KHEARM
CCC[C@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533394	572299454	/nfs/dbraw/zinc/29/94/54/572299454.db2.gz	JLJKKFQQVJVIEC-MBBPRVPISA-N	-1	0	573.731	3.516	50	30		KHEARM
CCC[C@H](NC(=O)[C@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533396	572299471	/nfs/dbraw/zinc/29/94/71/572299471.db2.gz	JLJKKFQQVJVIEC-MTFNLGKMSA-N	-1	0	573.731	3.516	50	30		KHEARM
CCC[C@@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533397	572299470	/nfs/dbraw/zinc/29/94/70/572299470.db2.gz	JLJKKFQQVJVIEC-XWRBXOHSSA-N	-1	0	573.731	3.516	50	30		KHEARM
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533545	195477953	/nfs/dbraw/zinc/47/79/53/195477953.db2.gz	NDTASAZCTGYCNE-COMDTVPXSA-N	-1	0	534.719	3.964	50	30		KHEARM
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533548	195477904	/nfs/dbraw/zinc/47/79/04/195477904.db2.gz	NDTASAZCTGYCNE-NLEOKUAPSA-N	-1	0	534.719	3.964	50	30		KHEARM
CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533549	195477997	/nfs/dbraw/zinc/47/79/97/195477997.db2.gz	NDTASAZCTGYCNE-RSFKWRCVSA-N	-1	0	534.719	3.964	50	30		KHEARM
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CS)CC(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533617	572299557	/nfs/dbraw/zinc/29/95/57/572299557.db2.gz	OHPFWUCPFOYCAG-CTOZVGKHSA-N	-1	0	601.810	3.716	50	30		KHEARM
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CS)CC(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533619	195477955	/nfs/dbraw/zinc/47/79/55/195477955.db2.gz	OHPFWUCPFOYCAG-OCCYFIKYSA-N	-1	0	601.810	3.716	50	30		KHEARM
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CS)CC(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533621	572299507	/nfs/dbraw/zinc/29/95/07/572299507.db2.gz	OHPFWUCPFOYCAG-PCQAXZACSA-N	-1	0	601.810	3.716	50	30		KHEARM
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CS)CC(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533622	195477951	/nfs/dbraw/zinc/47/79/51/195477951.db2.gz	OHPFWUCPFOYCAG-STUKFOTDSA-N	-1	0	601.810	3.716	50	30		KHEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533921	572299719	/nfs/dbraw/zinc/29/97/19/572299719.db2.gz	UOYVQDADFDNDIO-GPKDFZOWSA-N	-1	0	593.677	3.897	50	30		KHEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533927	572299702	/nfs/dbraw/zinc/29/97/02/572299702.db2.gz	UOYVQDADFDNDIO-MYWGEDPXSA-N	-1	0	593.677	3.897	50	30		KHEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533928	572299727	/nfs/dbraw/zinc/29/97/27/572299727.db2.gz	UOYVQDADFDNDIO-PIGZYBPZSA-N	-1	0	593.677	3.897	50	30		KHEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533930	572299710	/nfs/dbraw/zinc/29/97/10/572299710.db2.gz	UOYVQDADFDNDIO-ZCRCXACESA-N	-1	0	593.677	3.897	50	30		KHEARM
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533975	572299699	/nfs/dbraw/zinc/29/96/99/572299699.db2.gz	VPBDKCJWEFIYJT-AGRWFHHESA-N	-1	0	587.758	3.906	50	30		KHEARM
CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533978	572299732	/nfs/dbraw/zinc/29/97/32/572299732.db2.gz	VPBDKCJWEFIYJT-DIQKOTAESA-N	-1	0	587.758	3.906	50	30		KHEARM
CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533979	572299721	/nfs/dbraw/zinc/29/97/21/572299721.db2.gz	VPBDKCJWEFIYJT-LXZXNYAZSA-N	-1	0	587.758	3.906	50	30		KHEARM
CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000253533982	572299738	/nfs/dbraw/zinc/29/97/38/572299738.db2.gz	VPBDKCJWEFIYJT-WSYHXRFSSA-N	-1	0	587.758	3.906	50	30		KHEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000253533987	572299688	/nfs/dbraw/zinc/29/96/88/572299688.db2.gz	VYRFMNAIRGMYOQ-DSFGTAKCSA-N	-1	0	569.655	3.894	50	30		KHEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000253533988	572299696	/nfs/dbraw/zinc/29/96/96/572299696.db2.gz	VYRFMNAIRGMYOQ-VNDKPJEPSA-N	-1	0	569.655	3.894	50	30		KHEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253534103	572299827	/nfs/dbraw/zinc/29/98/27/572299827.db2.gz	ZBWAKFNKDRNXJH-GPKDFZOWSA-N	-1	0	548.680	3.989	50	30		KHEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253534105	572299810	/nfs/dbraw/zinc/29/98/10/572299810.db2.gz	ZBWAKFNKDRNXJH-MYWGEDPXSA-N	-1	0	548.680	3.989	50	30		KHEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253534106	572299790	/nfs/dbraw/zinc/29/97/90/572299790.db2.gz	ZBWAKFNKDRNXJH-PIGZYBPZSA-N	-1	0	548.680	3.989	50	30		KHEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253534108	572299797	/nfs/dbraw/zinc/29/97/97/572299797.db2.gz	ZBWAKFNKDRNXJH-ZCRCXACESA-N	-1	0	548.680	3.989	50	30		KHEARM
COc1cc2nc(CSCCNC(C)=C3C(=O)C=C4Oc5c(c([O-])c(C)c(O)c5C(C)=O)[C@@]4(C)C3=O)[nH]c(=O)c2cc1OC	ZINC000253623612	572301703	/nfs/dbraw/zinc/30/17/03/572301703.db2.gz	BEFNURFBTCKXIF-VXUAEHAASA-N	-1	0	621.668	3.758	50	30		KHEARM
COc1ccc([N-]S(=O)(=O)c2cc(NN=C(C(C)=O)C(=O)Nc3ccc(C)cc3)ccc2OC)cc1	ZINC000254294409	1066843673	/nfs/dbraw/zinc/84/36/73/1066843673.db2.gz	NRLMCTVSOAREPK-UHFFFAOYSA-N	-1	0	510.572	3.809	50	30		KHEARM
COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cc(OC)c(O)c(OC)c2)c([N+](=O)[O-])c1	ZINC000254310349	1066844236	/nfs/dbraw/zinc/84/42/36/1066844236.db2.gz	AQOGLXAOKNWLBV-UHFFFAOYSA-N	-1	0	502.505	3.573	50	30		KHEARM
CN(C)c1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000254312992	1066844181	/nfs/dbraw/zinc/84/41/81/1066844181.db2.gz	WIAKVATUJOKSHW-UHFFFAOYSA-N	-1	0	528.503	3.514	50	30		KHEARM
COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5[C@@H](O)C[C@@]43C)c2c1	ZINC000254396176	572302482	/nfs/dbraw/zinc/30/24/82/572302482.db2.gz	IDYPHOUSCUFIAJ-ABOAIXJNSA-N	-1	0	678.779	3.660	50	30		KHEARM
COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)c2c1	ZINC000254396177	572302487	/nfs/dbraw/zinc/30/24/87/572302487.db2.gz	IDYPHOUSCUFIAJ-HYXHVJIDSA-N	-1	0	678.779	3.660	50	30		KHEARM
COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5[C@H](O)C[C@@]43C)c2c1	ZINC000254396178	572302540	/nfs/dbraw/zinc/30/25/40/572302540.db2.gz	IDYPHOUSCUFIAJ-OYKYKAAUSA-N	-1	0	678.779	3.660	50	30		KHEARM
COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@H](O)C[C@@]43C)c2c1	ZINC000254396179	572302545	/nfs/dbraw/zinc/30/25/45/572302545.db2.gz	IDYPHOUSCUFIAJ-WXELCRPKSA-N	-1	0	678.779	3.660	50	30		KHEARM
COc1ccccc1[N-]S(=O)(=O)c1ccc([N-][NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	ZINC000254449776	1066846456	/nfs/dbraw/zinc/84/64/56/1066846456.db2.gz	HKGVWFOPDWUTJA-UHFFFAOYSA-N	-1	0	556.557	3.595	50	30		KHEARM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(N2CCOCC2)cc1	ZINC000254493966	1066847461	/nfs/dbraw/zinc/84/74/61/1066847461.db2.gz	UCYPVHQUCMZBRJ-UHFFFAOYSA-N	-1	0	511.560	3.687	50	30		KHEARM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cc(OC)c(O)c(OC)c1	ZINC000254717088	1066850398	/nfs/dbraw/zinc/85/03/98/1066850398.db2.gz	XFJNEEYQRJYOOX-UHFFFAOYSA-N	-1	0	502.505	3.573	50	30		KHEARM
Nc1c(-c2nc3ccccc3s2)c(O)cn1N=Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)o1	ZINC000254818035	1066852844	/nfs/dbraw/zinc/85/28/44/1066852844.db2.gz	BCJNDOIKCMLPNI-UHFFFAOYSA-N	-1	0	557.617	3.693	50	30		KHEARM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2N(C(C)C)C1=O	ZINC000254821042	1066852897	/nfs/dbraw/zinc/85/28/97/1066852897.db2.gz	AMJUZMDDLMWKPB-UHFFFAOYSA-N	-1	0	509.544	3.975	50	30		KHEARM
COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(OC)c(OC)c2OC)c([N+](=O)[O-])c1	ZINC000254843681	1066853778	/nfs/dbraw/zinc/85/37/78/1066853778.db2.gz	IXMPUCICCVYGJT-UHFFFAOYSA-N	-1	0	516.532	3.876	50	30		KHEARM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C(C(=O)c1ccccn1)c1ccccn1	ZINC000254874620	1066854279	/nfs/dbraw/zinc/85/42/79/1066854279.db2.gz	NQXFEQJVYICJSH-UHFFFAOYSA-N	-1	0	532.538	3.893	50	30		KHEARM
Cc1cc([N-]S(=O)(=O)c2ccc(N3Cc4ccccc4C3=NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)no1	ZINC000254875058	1066854422	/nfs/dbraw/zinc/85/44/22/1066854422.db2.gz	VPFSQQJQNOJJAF-UHFFFAOYSA-N	-1	0	579.660	3.641	50	30		KHEARM
COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c(OC)c1	ZINC000254911624	1066502618	/nfs/dbraw/zinc/50/26/18/1066502618.db2.gz	MKAIYHIDVVZXRJ-UHFFFAOYSA-N	-1	0	500.489	3.557	50	30		KHEARM
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2CCC[C@@H]2C(=O)[O-])CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000257360776	572322201	/nfs/dbraw/zinc/32/22/01/572322201.db2.gz	GRBXJLPCVRSXPY-OQBXDYRSSA-N	-1	0	585.694	3.788	50	30		KHEARM
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2CCC[C@@H]2C(=O)[O-])CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000257360777	572322207	/nfs/dbraw/zinc/32/22/07/572322207.db2.gz	GRBXJLPCVRSXPY-PWFQPIPESA-N	-1	0	585.694	3.788	50	30		KHEARM
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2CCC[C@@H]2C(=O)[O-])CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000257360778	572322190	/nfs/dbraw/zinc/32/21/90/572322190.db2.gz	GRBXJLPCVRSXPY-TUGWAWAESA-N	-1	0	585.694	3.788	50	30		KHEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000257361261	572322264	/nfs/dbraw/zinc/32/22/64/572322264.db2.gz	UOYVQDADFDNDIO-UVXKJCBWSA-N	-1	0	593.677	3.897	50	30		KHEARM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000257361262	572322266	/nfs/dbraw/zinc/32/22/66/572322266.db2.gz	UOYVQDADFDNDIO-YTNBOZCISA-N	-1	0	593.677	3.897	50	30		KHEARM
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000257361269	572322263	/nfs/dbraw/zinc/32/22/63/572322263.db2.gz	VPBDKCJWEFIYJT-DZNXNEKMSA-N	-1	0	587.758	3.906	50	30		KHEARM
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000257361270	572322260	/nfs/dbraw/zinc/32/22/60/572322260.db2.gz	VPBDKCJWEFIYJT-IVUPUJLLSA-N	-1	0	587.758	3.906	50	30		KHEARM
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000257361271	572322259	/nfs/dbraw/zinc/32/22/59/572322259.db2.gz	VPBDKCJWEFIYJT-NKQCEKHXSA-N	-1	0	587.758	3.906	50	30		KHEARM
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000257361272	572322267	/nfs/dbraw/zinc/32/22/67/572322267.db2.gz	VPBDKCJWEFIYJT-QTTBBSPISA-N	-1	0	587.758	3.906	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](c3nccn3C)c3ccccc3)C1=O)O2	ZINC000263584795	572115492	/nfs/dbraw/zinc/11/54/92/572115492.db2.gz	ASYHRDNIBKNZOU-CJOONTFHSA-N	-1	0	513.550	3.681	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](c3nccn3C)c3ccccc3)C1=O)O2	ZINC000263584796	572115294	/nfs/dbraw/zinc/11/52/94/572115294.db2.gz	ASYHRDNIBKNZOU-RBORTGEMSA-N	-1	0	513.550	3.681	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](CC(C)C)c3nnc4ccccn43)C1=O)O2	ZINC000263584879	572115511	/nfs/dbraw/zinc/11/55/11/572115511.db2.gz	BTRXLRUTJNDCCY-PRLPJWHSSA-N	-1	0	530.581	3.988	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](CC(C)C)c3nnc4ccccn43)C1=O)O2	ZINC000263584880	572115410	/nfs/dbraw/zinc/11/54/10/572115410.db2.gz	BTRXLRUTJNDCCY-RNBWMDMQSA-N	-1	0	530.581	3.988	50	30		KHEARM
CSCC[C@@H](NC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O)c1nc(C2CC2)no1	ZINC000263585272	572117464	/nfs/dbraw/zinc/11/74/64/572117464.db2.gz	GYAQERDWVWOZLT-NNOWQLHHSA-N	-1	0	539.610	3.913	50	30		KHEARM
CSCC[C@H](NC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O)c1nc(C2CC2)no1	ZINC000263585273	572117518	/nfs/dbraw/zinc/11/75/18/572117518.db2.gz	GYAQERDWVWOZLT-OYXFRKEWSA-N	-1	0	539.610	3.913	50	30		KHEARM
Cn1c(=O)n(C)c2cc([C@@H](CC(=O)[O-])c3c4c(ccc3O)C(=O)/C(=C/c3ccc5c(c3)OCCO5)O4)ccc21	ZINC000263585348	572118272	/nfs/dbraw/zinc/11/82/72/572118272.db2.gz	HRJTVVOPJGDDMN-HUTJOEHLSA-N	-1	0	528.517	3.577	50	30		KHEARM
Cn1c(=O)n(C)c2cc([C@H](CC(=O)[O-])c3c4c(ccc3O)C(=O)/C(=C/c3ccc5c(c3)OCCO5)O4)ccc21	ZINC000263585349	572118120	/nfs/dbraw/zinc/11/81/20/572118120.db2.gz	HRJTVVOPJGDDMN-SSVUZXLWSA-N	-1	0	528.517	3.577	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)C1=O)O2	ZINC000263586195	572122228	/nfs/dbraw/zinc/12/22/28/572122228.db2.gz	RDAGNLMUBWOSNR-ORBQANHUSA-N	-1	0	548.567	3.602	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)C1=O)O2	ZINC000263586196	572122220	/nfs/dbraw/zinc/12/22/20/572122220.db2.gz	RDAGNLMUBWOSNR-XYCGTHLWSA-N	-1	0	548.567	3.602	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC3CCN(C(=O)c4cc5ccccc5[nH]4)CC3)C1=O)O2	ZINC000263586457	572123788	/nfs/dbraw/zinc/12/37/88/572123788.db2.gz	UQXKHWBJXAIARE-GEEJYJCBSA-N	-1	0	569.614	3.944	50	30		KHEARM
CCOC(=O)c1sc(N2CCC(NC(C)=C3C(=O)C=C4Oc5c(c([O-])c(C)c(O)c5C(C)=O)[C@@]4(C)C3=O)CC2)nc1C	ZINC000263586722	572124635	/nfs/dbraw/zinc/12/46/35/572124635.db2.gz	XEDNRCUOEWKGIF-UBYRCBJFSA-N	-1	0	595.674	3.769	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](Cc3ccccc3)C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C1=O)O2	ZINC000263586760	572124688	/nfs/dbraw/zinc/12/46/88/572124688.db2.gz	XQVKLKBKVVRRLT-FWEQUIPESA-N	-1	0	663.727	3.577	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](C)c3nc4ccccc4n3C)C1=O)O2	ZINC000263586849	572125222	/nfs/dbraw/zinc/12/52/22/572125222.db2.gz	YQPJPVZJYVZSTO-LTRCBQONSA-N	-1	0	501.539	3.806	50	30		KHEARM
COC(=O)C[C@@H](c1ccc(OCC(=O)[O-])cc1)C1C(=O)C[C@@H](C)[C@]2(Oc3c(c(OC)cc(OC)c3Cl)C2=O)C1=O	ZINC000524730813	1066203353	/nfs/dbraw/zinc/20/33/53/1066203353.db2.gz	YJBUVAAIEUQIAG-HNWGMOHISA-N	-1	0	574.966	3.902	50	30		KHEARM
COC(=O)C[C@H](c1ccc(OCC(=O)[O-])cc1)C1C(=O)C[C@@H](C)[C@]2(Oc3c(c(OC)cc(OC)c3Cl)C2=O)C1=O	ZINC000524730814	1066203305	/nfs/dbraw/zinc/20/33/05/1066203305.db2.gz	YJBUVAAIEUQIAG-NGTFFEPXSA-N	-1	0	574.966	3.902	50	30		KHEARM
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2ccc3ncc(C(=O)[O-])c(O)c3c2)C[C@H]1C	ZINC000524731151	1066203741	/nfs/dbraw/zinc/20/37/41/1066203741.db2.gz	LLEGLPQFSAKRJO-QYOLQKOISA-N	-1	0	524.913	3.816	50	30		KHEARM
COc1ccc(/C=C2\Oc3c(ccc(O)c3[C@@H](CC(=O)[O-])c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c(OC)c1	ZINC000604404045	1066506560	/nfs/dbraw/zinc/50/65/60/1066506560.db2.gz	ADEDLQMAAZNEPD-BTMMFNIDSA-N	-1	0	530.533	3.823	50	30		KHEARM
COc1ccc(/C=C2\Oc3c(ccc(O)c3[C@H](CC(=O)[O-])c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c(OC)c1	ZINC000604404046	1066506683	/nfs/dbraw/zinc/50/66/83/1066506683.db2.gz	ADEDLQMAAZNEPD-HRGKPLJHSA-N	-1	0	530.533	3.823	50	30		KHEARM
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2	ZINC000604404268	1066506874	/nfs/dbraw/zinc/50/68/74/1066506874.db2.gz	ASUBCWATZGNHJS-RNLRLKOUSA-N	-1	0	533.533	3.883	50	30		KHEARM
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2	ZINC000604404269	1066507101	/nfs/dbraw/zinc/50/71/01/1066507101.db2.gz	ASUBCWATZGNHJS-VMTJQQBPSA-N	-1	0	533.533	3.883	50	30		KHEARM
COc1ccc(NC(C)=C2C(=O)C=C3Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)cc1N1CCCCS1(=O)=O	ZINC000604404305	1066507190	/nfs/dbraw/zinc/50/71/90/1066507190.db2.gz	BWQUQOYBKFAQHQ-NKVKBKOUSA-N	-1	0	582.631	3.619	50	30		KHEARM
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2cc(OC)c(OC)cc2-c2nnn(CCCC(=O)[O-])n2)C[C@H]1C	ZINC000604404638	1066507209	/nfs/dbraw/zinc/50/72/09/1066507209.db2.gz	GLQWMRVEMKZPDM-ONSXPEOJSA-N	-1	0	628.038	3.812	50	30		KHEARM
COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(c(OC)cc(OC)c4Cl)C3=O)[C@H](C)C2)[C@@H]1c1ccc(OCC(=O)[O-])cc1	ZINC000604404963	1066507675	/nfs/dbraw/zinc/50/76/75/1066507675.db2.gz	KKMJRMWIPWEKRF-KYHOFVALSA-N	-1	0	598.004	3.832	50	30		KHEARM
COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(c(OC)cc(OC)c4Cl)C3=O)[C@H](C)C2)[C@H]1c1ccc(OCC(=O)[O-])cc1	ZINC000604404967	1066507569	/nfs/dbraw/zinc/50/75/69/1066507569.db2.gz	KKMJRMWIPWEKRF-KZZUUTKTSA-N	-1	0	598.004	3.832	50	30		KHEARM
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2cc(OC)c(OC)cc2C(=O)[O-])C[C@H]1C	ZINC000604405058	1066507653	/nfs/dbraw/zinc/50/76/53/1066507653.db2.gz	PFKFSHOFGOAAKM-NDHGSNPTSA-N	-1	0	517.918	3.991	50	30		KHEARM
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2cccc(C(=O)NCCCC(=O)[O-])c2)C[C@H]1C	ZINC000604405207	1066508319	/nfs/dbraw/zinc/50/83/19/1066508319.db2.gz	MZJGFUGIZOGNKU-ASHKIFAZSA-N	-1	0	542.972	3.871	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc4[nH]c(C)cc(=O)c4c3)C1=O)O2	ZINC000604405458	1066508822	/nfs/dbraw/zinc/50/88/22/1066508822.db2.gz	TXZRXCXQOMADBN-PPOGSYTESA-N	-1	0	500.507	3.831	50	30		KHEARM
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2ccccc2-c2nnn(CCCC(=O)[O-])n2)C[C@H]1C	ZINC000604406358	1066509531	/nfs/dbraw/zinc/50/95/31/1066509531.db2.gz	QIWXBOODVAUQJX-ASHKIFAZSA-N	-1	0	567.986	3.794	50	30		KHEARM
COCc1nc2cc(NC(C)=C3C(=O)C=C4Oc5c(c([O-])c(C)c(O)c5C(C)=O)[C@@]4(C)C3=O)ccc2[nH]1	ZINC000604406381	1066509282	/nfs/dbraw/zinc/50/92/82/1066509282.db2.gz	UHLDPWCMOWKVFW-LKCKWYFFSA-N	-1	0	503.511	3.703	50	30		KHEARM
O=c1c(=O)c(=CC2Sc3ccccc3N2CCCS(=O)(=O)[O-])c(=O)c1=Cc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-]	ZINC000685944792	1066290331	/nfs/dbraw/zinc/29/03/31/1066290331.db2.gz	YIFSLYKZGGAGKG-UHFFFAOYSA-O	-1	0	649.770	3.546	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc4c(c3)nc3n4CCOC3)C1=O)O2	ZINC000828237965	1066536741	/nfs/dbraw/zinc/53/67/41/1066536741.db2.gz	IBLXDHUMBCFIQV-PPOGSYTESA-N	-1	0	515.522	3.561	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3cccc(N4CCCCS4(=O)=O)c3)C1=O)O2	ZINC000828238003	1066536703	/nfs/dbraw/zinc/53/67/03/1066536703.db2.gz	RWIVLUNUPQDKDG-HACONHBVSA-N	-1	0	552.605	3.611	50	30		KHEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3c(O)ccc4c(C)cc(=O)oc43)C1=O)O2	ZINC000828407458	1066536901	/nfs/dbraw/zinc/53/69/01/1066536901.db2.gz	SRSYQGWLHYNGKA-QECBTRFCSA-N	-1	0	517.490	3.801	50	30		KHEARM
COCc1nc2cc(NC(C)=C3C(=O)C=C4Oc5c(c([O-])c(C)c(O)c5C(C)=O)[C@]4(C)C3=O)ccc2[nH]1	ZINC000888089302	1066323182	/nfs/dbraw/zinc/32/31/82/1066323182.db2.gz	UHLDPWCMOWKVFW-PJYIVQDXSA-N	-1	0	503.511	3.703	50	30		KHEARM
COC(=O)C[C@@H](c1ccc(OCC(=O)[O-])cc1)C1C(=O)C[C@@H](C)[C@]2(Oc3c(c(OC)cc(OC)c3Cl)C2=O)C1=O	ZINC000888089437	1066323697	/nfs/dbraw/zinc/32/36/97/1066323697.db2.gz	CWUGNMKPZQTENQ-HNWGMOHISA-N	-1	0	574.966	3.902	50	30		KHEARM
COC(=O)C[C@@H](c1ccc(OCC(=O)[O-])cc1)C1C(=O)C[C@@H](C)[C@@]2(Oc3c(c(OC)cc(OC)c3Cl)C2=O)C1=O	ZINC000888089438	1066323771	/nfs/dbraw/zinc/32/37/71/1066323771.db2.gz	CWUGNMKPZQTENQ-JAMXKSRMSA-N	-1	0	574.966	3.902	50	30		KHEARM
COC(=O)C[C@@H](c1ccc(OCC(=O)[O-])cc1)C1C(=O)C[C@H](C)[C@]2(Oc3c(c(OC)cc(OC)c3Cl)C2=O)C1=O	ZINC000888089439	1066323520	/nfs/dbraw/zinc/32/35/20/1066323520.db2.gz	CWUGNMKPZQTENQ-MKZCTLKTSA-N	-1	0	574.966	3.902	50	30		KHEARM
COC(=O)C[C@@H](c1ccc(OCC(=O)[O-])cc1)C1C(=O)C[C@H](C)[C@@]2(Oc3c(c(OC)cc(OC)c3Cl)C2=O)C1=O	ZINC000888089440	1066323676	/nfs/dbraw/zinc/32/36/76/1066323676.db2.gz	CWUGNMKPZQTENQ-SPJPXBDJSA-N	-1	0	574.966	3.902	50	30		KHEARM