smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1c(=O)[n-]c(-c2cc(Cl)ccc2[O-])cc1-c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1	ZINC000096934620	553758226	/nfs/dbraw/zinc/75/82/26/553758226.db2.gz	NZRBRJQYGLEINZ-UHFFFAOYSA-N	-2	3	534.999	7.098	40	30	in-vitro	KKEBHL
Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cc(Br)cc(Br)c3[O-])c([N+](=O)[O-])c2)c(C)c1	ZINC000102982039	555188441	/nfs/dbraw/zinc/18/84/41/555188441.db2.gz	HZPSRKKMCPLEMQ-BHGWPJFGSA-N	-2	3	598.273	5.689	40	30		KKEBHL
CO[C@@H](C(=O)c1c(=O)c2c(c3c([O-])c4c([O-])cc5c(c4oc1-3)C=CC(C)(C)O5)CCCC2)[C@H](C)CCC=C(C)C	ZINC000104195005	571376579	/nfs/dbraw/zinc/37/65/79/571376579.db2.gz	MMYDZXDNKCPDCM-PZURVXRCSA-N	-2	3	546.660	6.442	40	30		KKEBHL
CCOc1ccc2nc(NC(=O)/C(CC(=O)C[C@H](c3ccccc3)C3=C([O-])c4ccccc4CC3=O)=N/[O-])sc2c1	ZINC000104297759	571378553	/nfs/dbraw/zinc/37/85/53/571378553.db2.gz	LKCZJXYPGIUBTK-GYAXWWPRSA-N	-2	3	569.639	5.691	40	30		KKEBHL
COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-]	ZINC000109502950	571429254	/nfs/dbraw/zinc/42/92/54/571429254.db2.gz	MGPANQQJKUGFED-YSURURNPSA-N	-2	3	518.161	6.190	40	30		KKEBHL
CCC(C)(C)[C@H]1C/C(=C\c2cc(Br)c([O-])c(OC)c2)C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)C1	ZINC000245237851	572211167	/nfs/dbraw/zinc/21/11/67/572211167.db2.gz	ZJNOTHDAFXTGTR-ROZDCHFDSA-N	-2	3	594.340	7.522	40	30		KKEBHL
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c([O-])c(Br)c1[O-]	ZINC000408720474	1071543478	/nfs/dbraw/zinc/54/34/78/1071543478.db2.gz	QNVZGNRUGFYCGZ-UHFFFAOYSA-N	-2	3	540.248	6.023	40	30		KKEBHL
O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc1-2	ZINC000000843838	551547758	/nfs/dbraw/zinc/54/77/58/551547758.db2.gz	BEYCXMFNXYGUFY-UHFFFAOYSA-N	-3	3	574.467	5.802	40	30		KKEBHL
COc1cc(Br)c(Br)c(/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)c1[O-]	ZINC000003113609	552290038	/nfs/dbraw/zinc/29/00/38/552290038.db2.gz	KOUVLUKKDHULLA-YSURURNPSA-N	-2	3	534.229	6.659	40	30		KKEBHL
COc1cc(Br)c(Br)c(/C=N/c2ccc(-c3nc4ccccc4s3)c([O-])c2)c1[O-]	ZINC000100929907	554526490	/nfs/dbraw/zinc/52/64/90/554526490.db2.gz	YOMUTHDBFOWIRY-YSURURNPSA-N	-2	3	534.229	6.659	40	30		KKEBHL
Cc1ccc(/N=C2\S/C(=C\c3cc(Br)c([O-])c(Br)c3[O-])C(=O)N2c2ccc(C)c(C)c2)cc1C	ZINC000101018698	554561250	/nfs/dbraw/zinc/56/12/50/554561250.db2.gz	BDVCIVYJGZQJDX-JZRXHDQVSA-N	-2	3	602.348	7.665	40	30		KKEBHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@@H](C)CCc1ccco1)C(=O)C(=O)C3C(C)C)C(=CN[C@@H](C)CCc1ccco1)C(=O)C(=O)C2C(C)C	ZINC000150341516	571458160	/nfs/dbraw/zinc/45/81/60/571458160.db2.gz	GPYZWDWHQBGWAN-GDXVNCRLSA-N	-2	3	760.928	9.487	40	30	biogenic,in-vitro	KKEBHL
Cc1cc([O-])c(/C(CCCCCCCCCC/C(=N\Cc2ccc([N+](=O)[O-])cc2)c2cc(Cl)c(C)cc2[O-])=N/Cc2ccc([N+](=O)[O-])cc2)cc1Cl	ZINC000150366559	571464728	/nfs/dbraw/zinc/46/47/28/571464728.db2.gz	KUFFFZJIYSNQPZ-IURZCWNESA-N	-2	3	747.720	11.418	40	30		KKEBHL
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc([O-])cc3Cl)c2)C1=O	ZINC000150560223	571520963	/nfs/dbraw/zinc/52/09/63/571520963.db2.gz	MBZDNWOFYBFREC-MCUBOIGDSA-N	-2	3	893.184	14.115	40	30		KKEBHL
CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc([O-])cc3Cl)c2)C1=O	ZINC000150560229	571521122	/nfs/dbraw/zinc/52/11/22/571521122.db2.gz	MBZDNWOFYBFREC-TVHGKYJDSA-N	-2	3	893.184	14.115	40	30		KKEBHL
O=C(C1=C([O-])C(=Cc2cc(I)c([O-])c(I)c2)CCC1)C(F)(F)F	ZINC000408564299	572250404	/nfs/dbraw/zinc/25/04/04/572250404.db2.gz	YGSGKPPHYSSEGM-KXXDCUPXSA-N	-2	3	550.052	5.112	40	30		KKEBHL
O=C1C(=Cc2cc(I)c([O-])c(I)c2)CCCC1=C([O-])C(F)(F)F	ZINC000408564299	572250403	/nfs/dbraw/zinc/25/04/03/572250403.db2.gz	YGSGKPPHYSSEGM-KXXDCUPXSA-N	-2	3	550.052	5.112	40	30		KKEBHL
N#Cc1c(/N=C/c2cc(Br)c([O-])cc2[O-])oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2	ZINC000408719782	1071546109	/nfs/dbraw/zinc/54/61/09/1071546109.db2.gz	RYRYTQZKDMBLBR-VYVUJPJFSA-N	-2	3	547.317	5.867	40	30		KKEBHL
O=C1/C(=C/c2cc(Br)c([O-])c(Br)c2[O-])S/C(=N\c2ccccc2)N1c1ccccc1	ZINC000408720687	1071542811	/nfs/dbraw/zinc/54/28/11/1071542811.db2.gz	CFYWKJZUBRXLMI-AFECXINISA-N	-2	3	546.240	6.431	40	30		KKEBHL
Cc1ccc(-c2nc3cc(/N=C/c4c(C)c(Br)c([O-])c(Br)c4[O-])ccc3o2)cc1C	ZINC000003114077	552290178	/nfs/dbraw/zinc/29/01/78/552290178.db2.gz	CASMNWBWJJBEPJ-NSKAYECMSA-N	-2	3	530.216	7.107	40	30		KKEBHL
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(CN=Nc4nc([N-]c5ccc([N+](=O)[O-])cc5)nc(N5CCCC5)n4)cc3)nc(N3CCCC3)n2)cc1	ZINC000008872693	553173761	/nfs/dbraw/zinc/17/37/61/553173761.db2.gz	QIILWNRUGJDQNT-JTOYJDTJSA-N	-2	3	730.754	5.453	40	30		KKEBHL
C=C(C)[C@H](CCC=C(C)C)[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O	ZINC000100017706	554181592	/nfs/dbraw/zinc/18/15/92/554181592.db2.gz	GRBCIRZXESZBGJ-NKTVNEEOSA-N	-2	3	602.812	8.915	40	30	in-vitro	KKEBHL
O=C(Oc1ccc(/C=N/c2ccccc2[O-])cc1)c1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3[O-])cc2)c([N+](=O)[O-])c1	ZINC000100029893	554184304	/nfs/dbraw/zinc/18/43/04/554184304.db2.gz	XPKPXLWQNBSDGM-CJVLSJCWSA-N	-2	3	601.571	6.946	40	30		KKEBHL
CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)[O-])C4=O)C3=O	ZINC000059825392	554431810	/nfs/dbraw/zinc/43/18/10/554431810.db2.gz	GEZHEQNLKAOMCA-KDFVBPPASA-N	-2	3	628.762	7.239	40	30	biogenic,in-vitro	KKEBHL
Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccc3ccccc3c2[O-])c(C)c1	ZINC000102980417	555187453	/nfs/dbraw/zinc/18/74/53/555187453.db2.gz	OJJDTBZPAMUGCV-OVVQPSECSA-N	-2	3	504.568	5.707	40	30		KKEBHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@H](C)CCc1ccco1)C(=O)C(=O)C3C(C)C)C(=CN[C@H](C)CCc1ccco1)C(=O)C(=O)C2C(C)C	ZINC000150341510	571458151	/nfs/dbraw/zinc/45/81/51/571458151.db2.gz	GPYZWDWHQBGWAN-OTGXODOQSA-N	-2	3	760.928	9.487	40	30	biogenic,in-vitro	KKEBHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNc1ccccc1C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNc1ccccc1C(=O)[O-])C(=O)C(=O)C2C(C)C	ZINC000150341373	571458177	/nfs/dbraw/zinc/45/81/77/571458177.db2.gz	VODCPHQNSSATST-HJTNQMAYSA-N	-4	3	756.808	8.700	40	30		KKEBHL
CCCN(CCC)N=Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=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=CO[C@@](C)(O4)C3=O	ZINC000263604135	572129491	/nfs/dbraw/zinc/12/94/91/572129491.db2.gz	OHZIICRATCCRFN-ZCQXRJGISA-N	-2	3	823.981	6.210	40	30		KKEBHL
CCCc1nc(SC(=Cc2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C(=O)[O-])n[n-]1	ZINC000408631159	572287124	/nfs/dbraw/zinc/28/71/24/572287124.db2.gz	FNIKJRMZIBCJMD-ODLFYWEKSA-N	-2	3	576.416	5.039	40	30		KKEBHL
C=CCc1cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc(OCC)c1OCc1ccccc1Cl	ZINC000408631922	572288165	/nfs/dbraw/zinc/28/81/65/572288165.db2.gz	NGFVNVVAXAJILW-KGENOOAVSA-N	-2	3	500.020	5.945	40	30		KKEBHL
C=CCCCCON=Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=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=CO[C@@](C)(O4)C3=O	ZINC000263601549	1071324207	/nfs/dbraw/zinc/32/42/07/1071324207.db2.gz	LGOYXFPCQQSAPK-LSHQPIEKSA-N	-2	3	822.949	6.461	40	30		KKEBHL
C=CCCCCON=Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=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=CO[C@@](C)(O4)C3=O	ZINC000263601550	1071324251	/nfs/dbraw/zinc/32/42/51/1071324251.db2.gz	LGOYXFPCQQSAPK-YRCKNGSBSA-N	-2	3	822.949	6.461	40	30		KKEBHL
C#CCOc1ccc([N+](=O)[O-])cc1CC(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][n-]c1-c1ccc(C)cc1	ZINC000409368603	1072663657	/nfs/dbraw/zinc/66/36/57/1072663657.db2.gz	DPENYHLQNIAIML-UHFFFAOYSA-N	-2	3	549.587	5.790	40	30		KKEBHL
C=CC(C)(C)n1cc(C2=C([O-])C([O-])=C(c3cn(C(C)(C)C=C)c4ccccc34)C(=O)C2=O)c2ccccc21	ZINC000001565315	551684518	/nfs/dbraw/zinc/68/45/18/551684518.db2.gz	KMHWTYMNRHJTQG-UHFFFAOYSA-N	-2	3	506.602	6.828	40	30	in-vitro	KKEBHL
O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C/c1cc(Br)ccc1[O-])c1ccccc1	ZINC000018177256	553607550	/nfs/dbraw/zinc/60/75/50/553607550.db2.gz	WJWRDPOVSCLORR-FOKLQQMPSA-N	-2	3	500.201	6.013	40	30		KKEBHL
Cc1cc(C(c2ccc(Nc3ccc4cc(S(=O)(=O)[O-])ccc4c3)cc2)=C2C=CC(=Nc3ccc4cc(S(=O)(=O)[O-])ccc4c3)C=C2)ccc1N	ZINC000095100995	553699849	/nfs/dbraw/zinc/69/98/49/553699849.db2.gz	OAJRBFOZEIWUIP-UHFFFAOYSA-N	-2	3	713.837	8.821	40	30		KKEBHL
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cc(Cc3ccc([O-])c(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3)ccc2[O-])c1	ZINC000150521931	571520166	/nfs/dbraw/zinc/52/01/66/571520166.db2.gz	BNBLDBAMUPCALL-SLLOIGAGSA-N	-4	3	686.269	6.942	40	30		KKEBHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNC(C)(C)CO)C(=O)C(=O)C3C(C)C)C(=CNC(C)(C)CO)C(=O)C(=O)C2C(C)C	ZINC000150639327	571524656	/nfs/dbraw/zinc/52/46/56/571524656.db2.gz	RMMATJYJZOUEGW-GACBQCINSA-N	-2	3	660.808	5.800	40	30		KKEBHL
CCCCCON=Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=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=CO[C@@](C)(O4)C3=O	ZINC000263603845	572129449	/nfs/dbraw/zinc/12/94/49/572129449.db2.gz	NZLFPVCWUJGSPW-VCKKYXMMSA-N	-2	3	810.938	6.295	40	30		KKEBHL
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)[N-]c4cccc(C)c4)ccc2-3)c1	ZINC000098048283	1069692774	/nfs/dbraw/zinc/69/27/74/1069692774.db2.gz	GAIGFEFWSHPLJI-UHFFFAOYSA-N	-3	3	533.631	5.112	40	30		KKEBHL
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)Nc4cccc(C)c4)ccc2-3)c1	ZINC000098048283	1069692783	/nfs/dbraw/zinc/69/27/83/1069692783.db2.gz	GAIGFEFWSHPLJI-UHFFFAOYSA-N	-2	3	533.631	5.112	40	30		KKEBHL
[O-]c1ccc(Cl)cc1/C=N/CCN1CCN(CC/N=C/c2cc(Cl)ccc2[O-])C1c1cc(Cl)ccc1[O-]	ZINC000019326438	553613477	/nfs/dbraw/zinc/61/34/77/553613477.db2.gz	DRYRYNSOSSAEQK-LCTMICICSA-N	-3	3	561.897	5.618	40	30		KKEBHL
C=C(C)[C@@H](CCC=C(C)C)[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O	ZINC000100017711	554181584	/nfs/dbraw/zinc/18/15/84/554181584.db2.gz	GRBCIRZXESZBGJ-PWMSFCGJSA-N	-2	3	602.812	8.915	40	30	in-vitro	KKEBHL
CCCCCCCCCCCc1c([O-])c2oc3c([O-])c(CCCCCCCCCCC)c(=O)c(=O)c3n(-c3ccc(N(C)C)cc3)c2c(=O)c1=O	ZINC000150370481	562843358	/nfs/dbraw/zinc/84/33/58/562843358.db2.gz	VJOBOOHGRTUVAG-UHFFFAOYSA-N	-2	3	702.933	8.879	40	30		KKEBHL
CCCCCCCCCCCc1c([O-])c2oc3c(=O)c(CCCCCCCCCCC)c([O-])c(=O)c3n(-c3ccc(N(C)C)cc3)c2c(=O)c1=O	ZINC000150370481	562843359	/nfs/dbraw/zinc/84/33/59/562843359.db2.gz	VJOBOOHGRTUVAG-UHFFFAOYSA-N	-2	3	702.933	8.879	40	30		KKEBHL
CCCCCCCCCCCc1c([O-])c(=O)c2c(oc3c(=O)c(CCCCCCCCCCC)c([O-])c(=O)c3n2-c2ccc(N(C)C)cc2)c1=O	ZINC000150370481	562843360	/nfs/dbraw/zinc/84/33/60/562843360.db2.gz	VJOBOOHGRTUVAG-UHFFFAOYSA-N	-2	3	702.933	8.879	40	30		KKEBHL
Cc1cc(Br)c([O-])c(/C(=N/C[C@@H](C)/N=C(\c2ccccc2)c2cc(C)cc(Br)c2[O-])c2ccccc2)c1	ZINC000104230002	571377509	/nfs/dbraw/zinc/37/75/09/571377509.db2.gz	ZVXCMQYQSQXILU-UCNHVMMXSA-N	-2	3	620.385	8.003	40	30		KKEBHL
CCOc1ccc2nc(NC(=O)/C(CC(=O)C[C@@H](c3ccccc3)C3=C([O-])c4ccccc4CC3=O)=N/[O-])sc2c1	ZINC000104297752	571378643	/nfs/dbraw/zinc/37/86/43/571378643.db2.gz	LKCZJXYPGIUBTK-NLVGYVKJSA-N	-2	3	569.639	5.691	40	30		KKEBHL
Cc1cc(Br)c([O-])c(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1	ZINC000109503047	571429292	/nfs/dbraw/zinc/42/92/92/571429292.db2.gz	ALBHPAWNQLACFJ-YSURURNPSA-N	-2	3	502.162	6.490	40	30		KKEBHL
CCOc1cc(Br)c(Br)c(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-]	ZINC000109953690	571430318	/nfs/dbraw/zinc/43/03/18/571430318.db2.gz	XRFNGHXQPMGQNC-CGOBSMCZSA-N	-2	3	572.873	6.297	40	30		KKEBHL
O=[N+]([O-])c1cc(Br)cc(/C=N/c2cc(Cc3ccc([O-])c(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])c3)ccc2[O-])c1[O-]	ZINC000150351349	571462193	/nfs/dbraw/zinc/46/21/93/571462193.db2.gz	AMYWTRKSHSQTGR-SLLOIGAGSA-N	-4	3	686.269	6.942	40	30		KKEBHL
CCCN(CCC)N=Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=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=CO[C@@](C)(O4)C3=O	ZINC000263604132	572129333	/nfs/dbraw/zinc/12/93/33/572129333.db2.gz	OHZIICRATCCRFN-CCQNTPCYSA-N	-2	3	823.981	6.210	40	30		KKEBHL
CCCCCON=Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=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=CO[C@@](C)(O4)C3=O	ZINC000263603844	572129439	/nfs/dbraw/zinc/12/94/39/572129439.db2.gz	NZLFPVCWUJGSPW-LBCIWURBSA-N	-2	3	810.938	6.295	40	30		KKEBHL
C=CCOc1c(Br)cc(C=C(Sc2n[n-]c(CCC)n2)C(=O)[O-])cc1Br	ZINC000408632446	572288839	/nfs/dbraw/zinc/28/88/39/572288839.db2.gz	QCPDPRVWZJDCQB-LCYFTJDESA-N	-2	3	503.216	5.065	40	30		KKEBHL
O=C(OC1=C(c2ccc([O-])cc2)C(=O)C(OC(=O)c2ccccc2)=C(c2ccc(O)cc2)C1=O)c1ccccc1	ZINC000001603967	551685862	/nfs/dbraw/zinc/68/58/62/551685862.db2.gz	UFFCRNVIKXMYLJ-UHFFFAOYSA-N	-2	3	532.504	5.086	40	30		KKEBHL
O=C(OC1=C(c2ccc([O-])cc2)C(=O)C(OC(=O)c2ccccc2)=C(c2ccc([O-])cc2)C1=O)c1ccccc1	ZINC000001603967	551685864	/nfs/dbraw/zinc/68/58/64/551685864.db2.gz	UFFCRNVIKXMYLJ-UHFFFAOYSA-N	-2	3	532.504	5.086	40	30		KKEBHL
COc1cc(C(C2=C([O-])c3ccccc3C(=O)C2=O)C2=C([O-])c3ccccc3C(=O)C2=O)cc(Br)c1[O-]	ZINC000001714450	551690337	/nfs/dbraw/zinc/69/03/37/551690337.db2.gz	BDYNHYZYQOGNHY-UHFFFAOYSA-N	-3	3	561.340	5.030	40	30		KKEBHL
CO[C@H](C(=O)c1c(=O)c2c(c3c([O-])c4c([O-])cc5c(c4oc1-3)C=CC(C)(C)O5)CCCC2)[C@@H](C)CCC=C(C)C	ZINC000104194994	571376602	/nfs/dbraw/zinc/37/66/02/571376602.db2.gz	MMYDZXDNKCPDCM-KOJRWILQSA-N	-2	3	546.660	6.442	40	30		KKEBHL
Cc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-]	ZINC000109503017	571429190	/nfs/dbraw/zinc/42/91/90/571429190.db2.gz	FOAXRUZUKHBPTG-YSURURNPSA-N	-2	3	502.162	6.490	40	30		KKEBHL
[O-]c1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5Cl)ccc4[O-])ccc3o2)cc1Br	ZINC000109503630	571429208	/nfs/dbraw/zinc/42/92/08/571429208.db2.gz	ARCWYHUKACDDRV-FJEPWZHXSA-N	-2	3	533.809	7.663	40	30		KKEBHL
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(CN=Nc4nc([N-]c5ccc([N+](=O)[O-])cc5)nc(Nc5ccccc5)n4)cc3)nc(Nc3ccccc3)n2)cc1	ZINC000150347862	571460864	/nfs/dbraw/zinc/46/08/64/571460864.db2.gz	AELGACRLYZXMFE-DBMXBCQFSA-N	-2	3	774.766	7.739	40	30		KKEBHL
CCCN(CCC)N=Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=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=CO[C@@](C)(O4)C3=O	ZINC000263604133	572129408	/nfs/dbraw/zinc/12/94/08/572129408.db2.gz	OHZIICRATCCRFN-LSHQPIEKSA-N	-2	3	823.981	6.210	40	30		KKEBHL
O=C1C(=Cc2cc(I)c([O-])c(I)c2)CCCCC1=C([O-])C(F)(F)F	ZINC000408563571	572249553	/nfs/dbraw/zinc/24/95/53/572249553.db2.gz	OHGZTEOVMHDPHI-LFKWHJGZSA-N	-2	3	564.079	5.502	40	30		KKEBHL
COc1ccc(/N=C2\S/C(=C\c3cc(Br)c([O-])c(OC)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1	ZINC000408943876	1070305656	/nfs/dbraw/zinc/30/56/56/1070305656.db2.gz	ZJSVEVQBJMTRJN-YDJCETBWSA-N	-2	3	569.433	5.674	40	30		KKEBHL
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-]	ZINC000409064695	1070481191	/nfs/dbraw/zinc/48/11/91/1070481191.db2.gz	FHXADLSTVPUWFG-UHFFFAOYSA-N	-2	3	516.034	5.605	40	30		KKEBHL
CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc([O-])c(Br)c1	ZINC000409075081	1072064062	/nfs/dbraw/zinc/06/40/62/1072064062.db2.gz	TZHMOQWPIXAGDI-UHFFFAOYSA-N	-2	3	516.432	5.315	40	30		KKEBHL
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4cc5ccccc5cc4[O-])nc3c2)c1[O-]	ZINC000003116436	552290373	/nfs/dbraw/zinc/29/03/73/552290373.db2.gz	GCSJPDHMDBJKJK-RPPGKUMJSA-N	-2	3	504.296	6.481	40	30		KKEBHL
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccc2ccccc2c1[O-]	ZINC000012311357	553357140	/nfs/dbraw/zinc/35/71/40/553357140.db2.gz	XLSBFOGTCSMNBN-CVKSISIWSA-N	-2	3	510.959	5.744	40	30		KKEBHL
CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-]	ZINC000109502957	571429303	/nfs/dbraw/zinc/42/93/03/571429303.db2.gz	BXKWLRZTVIEMDO-OPEKNORGSA-N	-2	3	532.188	6.580	40	30		KKEBHL
CCCCCON=Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=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=CO[C@@](C)(O4)C3=O	ZINC000263603843	572129429	/nfs/dbraw/zinc/12/94/29/572129429.db2.gz	NZLFPVCWUJGSPW-IFAIQKJKSA-N	-2	3	810.938	6.295	40	30		KKEBHL
CCOc1ccc(N=C2C=CC(=C(c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)C=C2)cc1	ZINC000409415723	1072785383	/nfs/dbraw/zinc/78/53/83/1072785383.db2.gz	YQOCWYQWOUDFJM-UHFFFAOYSA-N	-2	3	832.057	9.949	40	30		KKEBHL
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)[N-]c4ccc(C)cc4C)ccc2-3)c(C)c1	ZINC000000843840	551547697	/nfs/dbraw/zinc/54/76/97/551547697.db2.gz	VCFUFHLCWXGKAJ-UHFFFAOYSA-N	-3	3	561.685	5.729	40	30		KKEBHL
CC(C)=CCc1ccc2[nH]cc(C3=C([O-])C([O-])=C(c4c[nH]c5ccc(CC=C(C)C)cc54)C(=O)C3=O)c2c1	ZINC000001654467	551688041	/nfs/dbraw/zinc/68/80/41/551688041.db2.gz	ZXRULNXZJSCTQQ-UHFFFAOYSA-N	-2	3	506.602	7.057	40	30		KKEBHL
O=C([O-])c1cc(N=C2C=CC(=C(c3ccccc3)c3ccc(Nc4ccc(Cl)c(C(=O)[O-])c4)cc3)C=C2)ccc1Cl	ZINC000005015087	552491948	/nfs/dbraw/zinc/49/19/48/552491948.db2.gz	JPOAXWSMFOLMQH-UHFFFAOYSA-N	-2	3	581.455	8.834	40	30		KKEBHL
Nc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1cc(S(=O)(=O)[N-]c2ccccc2Cl)ccc1Cl	ZINC000097982632	554003946	/nfs/dbraw/zinc/00/39/46/554003946.db2.gz	LFHTVULNYPPWNZ-MIXAMLLLSA-N	-2	3	606.706	5.841	40	30		KKEBHL
CCCCCCCCCCC/C(=N\N=C(/CCCCCCCCCCC)c1cc(Cl)ccc1[O-])c1cc(Cl)ccc1[O-]	ZINC000100925808	554523932	/nfs/dbraw/zinc/52/39/32/554523932.db2.gz	UXWADWRORGSQHG-CFTRLRGZSA-N	-2	3	617.746	12.440	40	30		KKEBHL
[O-]c1c(I)cc(Br)cc1/C=N/c1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(I)c4[O-])ccc3o2)cc1	ZINC000150357830	571463446	/nfs/dbraw/zinc/46/34/46/571463446.db2.gz	ARVFAPQVVKYYFT-VVKIDXDZSA-N	-2	3	843.051	9.141	40	30		KKEBHL
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc([O-])cc3Cl)c2)C1=O	ZINC000150560225	571520993	/nfs/dbraw/zinc/52/09/93/571520993.db2.gz	MBZDNWOFYBFREC-JUPFXYODSA-N	-2	3	893.184	14.115	40	30		KKEBHL
COc1ccc(/N=C2\S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1	ZINC000408931945	1069755957	/nfs/dbraw/zinc/75/59/57/1069755957.db2.gz	SIWQXQYSEJZVPU-AVXIRIOFSA-N	-2	3	586.407	5.508	40	30		KKEBHL
[O-]C(Cc1cc(CC([O-])(C(F)(F)F)C(F)(F)F)nc(CC([O-])(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F	ZINC000082175279	553674511	/nfs/dbraw/zinc/67/45/11/553674511.db2.gz	DHLZQCZWFGKLCH-UHFFFAOYSA-N	-3	3	619.243	5.276	40	30		KKEBHL
Cc1ccc(Nc2nc(N=NCc3cc([N+](=O)[O-])cc(Br)c3[O-])nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C	ZINC000100036376	554190900	/nfs/dbraw/zinc/19/09/00/554190900.db2.gz	UJTNNIIGWQXPDS-RPPGKUMJSA-N	-2	3	594.386	5.706	40	30		KKEBHL
O=C1c2cc(Br)cc(Br)c2[N-]/C1=C1\[N-]c2c(cc(Br)cc2Br)C1=O	ZINC000100643774	554436522	/nfs/dbraw/zinc/43/65/22/554436522.db2.gz	PTWYQANXSNMUTI-YPKPFQOOSA-N	-2	3	577.852	5.865	40	30		KKEBHL
CCOc1ccc2nc(NC(=O)/C(CC(=O)C[C@@H](c3ccccc3)C3=C([O-])c4ccccc4CC3=O)=N\[O-])sc2c1	ZINC000102921781	555146922	/nfs/dbraw/zinc/14/69/22/555146922.db2.gz	LKCZJXYPGIUBTK-OHPNNISBSA-N	-2	3	569.639	5.691	40	30		KKEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N\c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000103938827	571370392	/nfs/dbraw/zinc/37/03/92/571370392.db2.gz	FLDBNMYJUMAXDQ-USHMODERSA-N	-2	3	519.648	5.656	40	30		KKEBHL
Cc1cc(Br)c([O-])c(/C(=N\C[C@@H](C)/N=C(/c2ccccc2)c2cc(C)cc(Br)c2[O-])c2ccccc2)c1	ZINC000104230009	571377492	/nfs/dbraw/zinc/37/74/92/571377492.db2.gz	ZVXCMQYQSQXILU-HORVWNLUSA-N	-2	3	620.385	8.003	40	30		KKEBHL
Cc1cc(N=NCc2c([O-])ccc3ccccc32)nc(-c2cc(Br)cc(Br)c2[O-])n1	ZINC000104803664	571386396	/nfs/dbraw/zinc/38/63/96/571386396.db2.gz	VOCUULZTEOYHPZ-OPEKNORGSA-N	-2	3	528.204	5.987	40	30		KKEBHL
CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1/cc(-c2ccc(OC)cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21	ZINC000105019287	571389311	/nfs/dbraw/zinc/38/93/11/571389311.db2.gz	SXAZGJYDAUAEPR-NMSHJFGGSA-N	-2	3	647.904	7.317	40	30		KKEBHL
CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-]	ZINC000109503062	571429231	/nfs/dbraw/zinc/42/92/31/571429231.db2.gz	AAOZJKAIVQSXRP-NSKAYECMSA-N	-2	3	611.084	7.343	40	30		KKEBHL
COc1cc(Br)c(Br)c(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-]	ZINC000109953697	571430308	/nfs/dbraw/zinc/43/03/08/571430308.db2.gz	ADJRLXGPESKKJT-PTXOJBNSSA-N	-2	3	558.846	5.907	40	30		KKEBHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNc1ccccc1O)C(=O)C(=O)C3C(C)C)C(=CNc1ccccc1O)C(=O)C(O)=C2C(C)C	ZINC000150341369	571458141	/nfs/dbraw/zinc/45/81/41/571458141.db2.gz	NSGPJBXJANHMTE-MFYXSQMNSA-N	-2	3	700.788	8.714	40	30	biogenic,in-vitro	KKEBHL
O=[N+]([O-])c1cc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)c([O-])c3)cc2[O-])ccc1Br	ZINC000150352355	571462432	/nfs/dbraw/zinc/46/24/32/571462432.db2.gz	BZZTUEKURHORDG-WCZMLVOGSA-N	-2	3	654.271	7.531	40	30		KKEBHL
CCCCCON=Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=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=CO[C@@](C)(O4)C3=O	ZINC000263603846	572129375	/nfs/dbraw/zinc/12/93/75/572129375.db2.gz	NZLFPVCWUJGSPW-YYUZYULJSA-N	-2	3	810.938	6.295	40	30		KKEBHL
C=CCc1cc(C=C(Sc2n[n-]c(CCC)n2)C(=O)[O-])cc(OCC)c1OCc1ccccc1Cl	ZINC000408632211	572288468	/nfs/dbraw/zinc/28/84/68/572288468.db2.gz	OTOOPVMQTSIUCA-PXLXIMEGSA-N	-2	3	514.047	6.335	40	30		KKEBHL
Cc1c(Br)c([O-])c(Br)c([O-])c1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1	ZINC000003083449	552285847	/nfs/dbraw/zinc/28/58/47/552285847.db2.gz	XVOJBQQDOSKVQJ-MWRNPHMMSA-N	-2	3	571.052	7.797	40	30		KKEBHL
O=C(O/N=C(\CCCC/C(=N\OC(=O)c1ccccc1)c1cc(Cl)ccc1[O-])c1cc(Cl)ccc1[O-])c1ccccc1	ZINC000100959406	554541939	/nfs/dbraw/zinc/54/19/39/554541939.db2.gz	BERCWAWTTDVDNZ-JEVCVBCSSA-N	-2	3	605.474	7.787	40	30		KKEBHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]N=C2c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)c([N+](=O)[O-])c1	ZINC000102983871	555189704	/nfs/dbraw/zinc/18/97/04/555189704.db2.gz	PHZQQACEYBFCCT-TVKQRKNISA-N	-2	3	592.033	5.421	40	30		KKEBHL
[O-]C(C=C(N=NC(CC([O-])(C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F	ZINC000104302938	571378704	/nfs/dbraw/zinc/37/87/04/571378704.db2.gz	OCYOZXHRTYHUGG-ARQPACMMSA-N	-2	3	568.358	6.372	40	30		KKEBHL
[O-]c1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5Cl)cc(Br)c4[O-])ccc3o2)cc1Br	ZINC000109503639	571429279	/nfs/dbraw/zinc/42/92/79/571429279.db2.gz	FTCWGOSJUPSSAU-XAZZYMPDSA-N	-2	3	612.705	8.426	40	30		KKEBHL
O=C1C=CC(=C(c2ccc([O-])cc2)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)[O-])C=C1	ZINC000150339992	571457695	/nfs/dbraw/zinc/45/76/95/571457695.db2.gz	FUQZKEYZOQPRRU-UHFFFAOYSA-N	-2	3	669.967	6.186	40	30		KKEBHL
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(-n2[n-]c(NC(=O)c3ccccc3S(=O)(=O)[O-])c(N=Nc3ccc([O-])cc3Cl)c2=O)cc1	ZINC000150395379	1069867219	/nfs/dbraw/zinc/86/72/19/1069867219.db2.gz	AAFSBMVDPXCRIT-DUOZLILBSA-N	-3	3	802.416	8.790	40	30		KKEBHL
CO[C@@H](C(=O)c1c(=O)c2c(c3c([O-])c4c([O-])cc5c(c4oc1-3)C=CC(C)(C)O5)CCCC2)[C@@H](C)CCC=C(C)C	ZINC000001661164	551688343	/nfs/dbraw/zinc/68/83/43/551688343.db2.gz	MMYDZXDNKCPDCM-XRIGCXDJSA-N	-2	3	546.660	6.442	40	30		KKEBHL
CCOc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc(-c3cc(Cl)ccc3C(=O)[O-])o2)ccc1[O-]	ZINC000016688799	553573197	/nfs/dbraw/zinc/57/31/97/553573197.db2.gz	OPCLRMMCFYQMMJ-FJEPWZHXSA-N	-2	3	515.953	6.776	40	30		KKEBHL
CCCCCCCCCCCc1c(O)c(=O)cc2[n-]c3cc(C(=O)N[C@H](C(=O)[O-])C(C)C)ccc3nc1-2	ZINC000085340959	553678275	/nfs/dbraw/zinc/67/82/75/553678275.db2.gz	WFWAWHOKUJPMQQ-VWLOTQADSA-N	-2	3	509.647	6.107	40	30	biogenic,in-vitro	KKEBHL
CCCCCCCCCCCc1c(O)c(=O)cc2[n-]c3cc(C(=O)N[C@@H](C(=O)[O-])C(C)C)ccc3nc1-2	ZINC000085340961	553678545	/nfs/dbraw/zinc/67/85/45/553678545.db2.gz	WFWAWHOKUJPMQQ-RUZDIDTESA-N	-2	3	509.647	6.107	40	30	biogenic,in-vitro	KKEBHL
Cc1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(/N=C\c2cc(Br)ccc2[O-])c1	ZINC000100722449	554456046	/nfs/dbraw/zinc/45/60/46/554456046.db2.gz	SDOUSYDPCPDKSX-YVNNLAQVSA-N	-2	3	516.264	5.682	40	30		KKEBHL
[O-]c1ccc2ccccc2c1/C=N/N=C(C(=N/N=C/c1c([O-])ccc2ccccc21)/c1ccccc1)\c1ccccc1	ZINC000100951591	554537572	/nfs/dbraw/zinc/53/75/72/554537572.db2.gz	KYJQACOVTIVLTN-RIOOWRGESA-N	-2	3	546.630	7.751	40	30		KKEBHL
CCOc1ccc2nc(NC(=O)/C(CC(=O)C[C@H](c3ccccc3)C3=C([O-])c4ccccc4CC3=O)=N\[O-])sc2c1	ZINC000102921785	555146946	/nfs/dbraw/zinc/14/69/46/555146946.db2.gz	LKCZJXYPGIUBTK-YPLXNZHTSA-N	-2	3	569.639	5.691	40	30		KKEBHL
CCOc1cc(Br)c(Br)c(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-]	ZINC000105999509	571409998	/nfs/dbraw/zinc/40/99/98/571409998.db2.gz	BHCFBOXJWNUXBI-CGOBSMCZSA-N	-2	3	572.873	6.297	40	30		KKEBHL
O=[N+]([O-])c1ccc(Oc2ccc(/C=N/c3cc(Cc4ccc([O-])c(/N=C/c5ccc(Oc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])cc5)c4)ccc3[O-])cc2)c([N+](=O)[O-])c1	ZINC000150347433	571460847	/nfs/dbraw/zinc/46/08/47/571460847.db2.gz	CVQRXITVGSVIOJ-SKPVJXRPSA-N	-2	3	770.667	9.407	40	30		KKEBHL
CCCN(CCC)N=Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=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=CO[C@@](C)(O4)C3=O	ZINC000263604134	572129417	/nfs/dbraw/zinc/12/94/17/572129417.db2.gz	OHZIICRATCCRFN-YRCKNGSBSA-N	-2	3	823.981	6.210	40	30		KKEBHL
COc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1[O-]	ZINC000408918409	1071135523	/nfs/dbraw/zinc/13/55/23/1071135523.db2.gz	KECFLMNDQBBEAG-DTYFSPMJSA-N	-2	3	539.407	5.666	40	30		KKEBHL
C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O	ZINC000005543717	1073201795	/nfs/dbraw/zinc/20/17/95/1073201795.db2.gz	QDKLRKZQSOQWJQ-AKAMJVKKSA-N	-2	3	602.812	8.915	40	30		KKEBHL
[O-]C(C=C(N=NC(CC([O-])(C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F	ZINC000073409854	553653908	/nfs/dbraw/zinc/65/39/08/553653908.db2.gz	OCYOZXHRTYHUGG-KTGRAOHMSA-N	-2	3	568.358	6.372	40	30		KKEBHL
O=S(=O)([O-])c1ccc(Nc2ccc(C(c3ccc(Nc4ccc(S(=O)(=O)[O-])cc4)cc3)=C3C=CC(=Nc4ccccc4)C=C3)cc2)cc1	ZINC000095100994	553699843	/nfs/dbraw/zinc/69/98/43/553699843.db2.gz	ZOVMQUZQVRSCBS-UHFFFAOYSA-N	-2	3	675.788	8.368	40	30		KKEBHL
[O-]C(C=C(CC([O-])(C(F)(F)F)C(F)(F)F)N=NC(CC([O-])(C(F)(F)F)C(F)(F)F)CC([O-])(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	ZINC000095549372	553703682	/nfs/dbraw/zinc/70/36/82/553703682.db2.gz	HDXYKTXHFBJCQB-UHFFFAOYSA-N	-4	3	776.256	6.767	40	30		KKEBHL
[O-]c1cc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])ccc1-c1nc2ccccc2s1	ZINC000100958256	554541204	/nfs/dbraw/zinc/54/12/04/554541204.db2.gz	RYGCUGATZJMYRE-FJEPWZHXSA-N	-2	3	549.877	8.132	40	30		KKEBHL
[O-]c1c(Br)cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c([O-])c1Br	ZINC000103428695	555411721	/nfs/dbraw/zinc/41/17/21/555411721.db2.gz	MZYLNJPTBWJDKN-ROTLSHHCSA-N	-2	3	571.233	5.741	40	30		KKEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/C[C@H](C)/N=C/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000103768294	555473924	/nfs/dbraw/zinc/47/39/24/555473924.db2.gz	QDCATSRHVPHZFQ-JGKMMBBWSA-N	-2	3	588.755	5.832	40	30		KKEBHL
O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C\c1cc(Br)ccc1[O-])c1ccccc1	ZINC000104116004	571374220	/nfs/dbraw/zinc/37/42/20/571374220.db2.gz	WJWRDPOVSCLORR-KSEXSDGBSA-N	-2	3	500.201	6.013	40	30		KKEBHL
[O-]c1cc(Br)c(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c(Br)c1	ZINC000106000456	571410045	/nfs/dbraw/zinc/41/00/45/571410045.db2.gz	VKUZDMLGZRPCBX-KIBLKLHPSA-N	-2	3	574.494	7.380	40	30		KKEBHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCSN)C(=O)C(=O)C3C(C)C)C(=CNCSN)C(=O)C(=O)C2C(C)C	ZINC000150342166	571458569	/nfs/dbraw/zinc/45/85/69/571458569.db2.gz	KDVCSDPYGBWSOL-QJUDHZBZSA-N	-2	3	638.812	5.387	40	30		KKEBHL
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)[N-]/N=c2/sc3ccccc3n2C)cc1C(=O)[O-]	ZINC000150389021	571471349	/nfs/dbraw/zinc/47/13/49/571471349.db2.gz	DSVFBCQRKCGQME-QNEJGDQOSA-N	-2	3	651.917	6.987	40	30		KKEBHL
CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc([O-])cc3Cl)c2)C1=O	ZINC000150560232	571521232	/nfs/dbraw/zinc/52/12/32/571521232.db2.gz	MBZDNWOFYBFREC-QLITUVHASA-N	-2	3	893.184	14.115	40	30		KKEBHL
N#Cc1nc(C=C([O-])c2ccc(Cl)cc2Cl)c(C=C([O-])c2ccc(Cl)cc2Cl)nc1C#N	ZINC000001588976	551685560	/nfs/dbraw/zinc/68/55/60/551685560.db2.gz	JOAZDGFIJLMFLI-UHFFFAOYSA-N	-2	3	504.160	5.684	40	30		KKEBHL
COc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N-]N=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1	ZINC000097982631	554004031	/nfs/dbraw/zinc/00/40/31/554004031.db2.gz	LMZVQLXSZBVKPZ-AJBULDERSA-N	-2	3	551.934	5.748	40	30		KKEBHL
COc1ccc(Nc2nc(N=NCc3ccc(-c4cccc(C(=O)[O-])c4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1	ZINC000100033405	554187369	/nfs/dbraw/zinc/18/73/69/554187369.db2.gz	NGCIOPOJCWACLV-MWLSYYOVSA-N	-2	3	566.534	5.680	40	30		KKEBHL
CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)cc(Br)c1[O-]	ZINC000102984222	555189868	/nfs/dbraw/zinc/18/98/68/555189868.db2.gz	RXJYRBCHVLFRST-WYMPLXKRSA-N	-2	3	569.821	5.362	40	30		KKEBHL
[O-]c1cc(Br)c(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c(Br)c1	ZINC000106000435	571410087	/nfs/dbraw/zinc/41/00/87/571410087.db2.gz	QQTDCIFSGZNOGA-BHGWPJFGSA-N	-2	3	540.049	6.727	40	30		KKEBHL
[O-]c1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5)cc(Br)c4[O-])ccc3o2)cc1Br	ZINC000109503606	571429260	/nfs/dbraw/zinc/42/92/60/571429260.db2.gz	XPKVFEQVQICOKJ-FJEPWZHXSA-N	-2	3	578.260	7.772	40	30		KKEBHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@@H](C)CCc1ccco1)C(=O)C(=O)C3C(C)C)C(=CN[C@H](C)CCc1ccco1)C(=O)C(=O)C2C(C)C	ZINC000150341511	571458166	/nfs/dbraw/zinc/45/81/66/571458166.db2.gz	GPYZWDWHQBGWAN-BDCGSQRTSA-N	-2	3	760.928	9.487	40	30	biogenic,in-vitro	KKEBHL
[O-]c1ccc(Cc2ccc([O-])c(/N=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2)cc1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	ZINC000150351362	571462120	/nfs/dbraw/zinc/46/21/20/571462120.db2.gz	IAQPEFZWIDFNAM-RMFMLIEOSA-N	-2	3	676.383	11.323	40	30		KKEBHL
CCOc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1[O-]	ZINC000408918143	1070230796	/nfs/dbraw/zinc/23/07/96/1070230796.db2.gz	GTAXTOAJDBCRPG-RBCJLTSXSA-N	-2	3	553.434	6.056	40	30		KKEBHL
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@H]2c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1	ZINC001547139031	1073183261	/nfs/dbraw/zinc/18/32/61/1073183261.db2.gz	ZBULTJKDIADVLV-CGKCLIEASA-N	-2	3	679.469	5.481	40	30		KKEBHL
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@@H]2c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1	ZINC001547139035	1073183809	/nfs/dbraw/zinc/18/38/09/1073183809.db2.gz	ZBULTJKDIADVLV-FJGZXTDXSA-N	-2	3	679.469	5.481	40	30		KKEBHL
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)[N-]c4cccc(C)c4C)ccc2-3)c1C	ZINC000000843839	551547685	/nfs/dbraw/zinc/54/76/85/551547685.db2.gz	DJANSNAGZOVZSW-UHFFFAOYSA-N	-3	3	561.685	5.729	40	30		KKEBHL
CCCCCCCCCCCc1c(O)c(=O)cc2[n-]c3cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc3nc1-2	ZINC000085340976	553678536	/nfs/dbraw/zinc/67/85/36/553678536.db2.gz	DNDIPTBHDYJLAM-OAQYLSRUSA-N	-3	3	539.629	5.315	40	30	biogenic,in-vitro	KKEBHL
O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1ccc([O-])c(Br)c1	ZINC000029051656	553844250	/nfs/dbraw/zinc/84/42/50/553844250.db2.gz	KNMFTTWVELIVCC-CLVAPQHMSA-N	-2	3	555.266	6.175	40	30	in-vitro	KKEBHL
Cc1cc(NN=Cc2cc(Br)ccc2[O-])nc(-c2cc(Br)cc(Br)c2[O-])n1	ZINC000100506617	554407804	/nfs/dbraw/zinc/40/78/04/554407804.db2.gz	GUJRGRYFBXZYBW-GZIVZEMBSA-N	-2	3	557.040	5.597	40	30		KKEBHL
Cc1cc(N=NCc2cc(Br)ccc2[O-])nc(-c2cc(Br)cc(Br)c2[O-])n1	ZINC000100506617	554407805	/nfs/dbraw/zinc/40/78/05/554407805.db2.gz	GUJRGRYFBXZYBW-GZIVZEMBSA-N	-2	3	557.040	5.597	40	30		KKEBHL
O=P([O-])([O-])CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000103624470	555457269	/nfs/dbraw/zinc/45/72/69/555457269.db2.gz	BUBQNXNENZFVMX-UHFFFAOYSA-N	-2	3	554.324	7.804	40	30		KKEBHL
Cc1cc(Br)c([O-])c(/C(=N/[C@H](C)C/N=C(/c2ccccc2)c2cc(C)cc(Br)c2[O-])c2ccccc2)c1	ZINC000104229998	571377528	/nfs/dbraw/zinc/37/75/28/571377528.db2.gz	ZVXCMQYQSQXILU-HEDPAXEZSA-N	-2	3	620.385	8.003	40	30		KKEBHL
Cc1cc(I)c([O-])c(/C=N/c2ccc(-c3ccc(/N=C/c4cc(C)cc(I)c4[O-])c(C)c3)cc2C)c1	ZINC000150350072	571461638	/nfs/dbraw/zinc/46/16/38/571461638.db2.gz	KNITWNKYFNBLPE-KXJQYHRCSA-N	-2	3	700.358	8.709	40	30		KKEBHL
Cc1cc(I)c([O-])c(/C=N/c2ccc(-c3ccc(/N=C/c4cc(C)cc(I)c4[O-])cc3)cc2)c1	ZINC000150350080	571461707	/nfs/dbraw/zinc/46/17/07/571461707.db2.gz	SAZGNQDENWYVTE-IHXWQEJPSA-N	-2	3	672.304	8.092	40	30		KKEBHL
Cc1cc(C(c2ccc(Nc3ccc4ccc(S(=O)(=O)[O-])cc4c3)cc2)=C2C=CC(=Nc3ccc4ccc(S(=O)(=O)[O-])cc4c3)C=C2)ccc1N	ZINC000150353378	571462684	/nfs/dbraw/zinc/46/26/84/571462684.db2.gz	AOASVEXORWBOSJ-UHFFFAOYSA-N	-2	3	713.837	8.821	40	30		KKEBHL
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(-n2[n-]c(NC(=O)c3ccccc3S(=O)(=O)[O-])c(N=Nc3ccc([O-])cc3Cl)c2=O)cc1	ZINC000150395385	571475915	/nfs/dbraw/zinc/47/59/15/571475915.db2.gz	AAFSBMVDPXCRIT-VVHRGJFLSA-N	-3	3	802.416	8.790	40	30		KKEBHL
COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-]	ZINC000409066983	1070483171	/nfs/dbraw/zinc/48/31/71/1070483171.db2.gz	NCSCFPPZJPXCPA-UHFFFAOYSA-N	-2	3	502.007	5.215	40	30		KKEBHL
C=CCCCCON=Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=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=CO[C@@](C)(O4)C3=O	ZINC000263601551	1071324289	/nfs/dbraw/zinc/32/42/89/1071324289.db2.gz	LGOYXFPCQQSAPK-ZCQXRJGISA-N	-2	3	822.949	6.461	40	30		KKEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/C[C@@H](C)/N=C/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000101580724	554799861	/nfs/dbraw/zinc/79/98/61/554799861.db2.gz	QDCATSRHVPHZFQ-LSKCBABVSA-N	-2	3	588.755	5.832	40	30		KKEBHL
CCc1ccc(N=C2SC(=Cc3c([O-])n(-c4ccc(Cl)cc4)c(=S)[n-]c3=O)C(=O)N2c2ccc(CC)cc2)cc1	ZINC000103846379	571363455	/nfs/dbraw/zinc/36/34/55/571363455.db2.gz	NQPHRMMYWFEWQY-KDEGBSSESA-N	-2	3	589.142	6.180	40	30		KKEBHL
Cc1cc(Br)c([O-])c(/C(=N/C[C@@H](C)/N=C(/c2ccccc2)c2cc(C)cc(Br)c2[O-])c2ccccc2)c1	ZINC000104230015	571377551	/nfs/dbraw/zinc/37/75/51/571377551.db2.gz	ZVXCMQYQSQXILU-ZDLHCHMTSA-N	-2	3	620.385	8.003	40	30		KKEBHL
O=[N+]([O-])c1c(/C=N\c2ccccc2)oc(-c2c([O-])ccc3ccccc32)c1-c1c([O-])ccc2ccccc21	ZINC000104303434	571378658	/nfs/dbraw/zinc/37/86/58/571378658.db2.gz	WXDGLWDETSFPKY-CAQPMQTCSA-N	-2	3	500.510	7.990	40	30		KKEBHL
COc1cc(Br)c(Br)c(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-]	ZINC000105999515	571410010	/nfs/dbraw/zinc/41/00/10/571410010.db2.gz	GRYOYSQKMZUEEQ-PTXOJBNSSA-N	-2	3	558.846	5.907	40	30		KKEBHL
COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-]	ZINC000109503072	571429196	/nfs/dbraw/zinc/42/91/96/571429196.db2.gz	LPQYLVJYJAZQLC-YCPBAFNGSA-N	-2	3	597.057	6.953	40	30		KKEBHL
COc1cc(Br)c(Br)c(/C=N/c2ccc(Cc3ccc(/N=C/c4c([O-])c(OC)cc(Br)c4Br)cc3)cc2)c1[O-]	ZINC000150352525	571462562	/nfs/dbraw/zinc/46/25/62/571462562.db2.gz	GXEQAQYMULERJV-LKVRWFMMSA-N	-2	3	782.121	9.257	40	30		KKEBHL
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1cc(Cc2ccc([O-])c(/N=C/c3c(C)c(Cl)c(C)c([N+](=O)[O-])c3[O-])c2)ccc1[O-]	ZINC000150352895	571462598	/nfs/dbraw/zinc/46/25/98/571462598.db2.gz	XYVHOZHBHXYKLL-AJUDMDRKSA-N	-4	3	653.475	7.958	40	30		KKEBHL
O=C([O-])c1cc(-c2ccc(C=NN=c3[n-]c4nonc4nc3Nc3ccc(Br)cc3)o2)ccc1Cl	ZINC000168699606	571552964	/nfs/dbraw/zinc/55/29/64/571552964.db2.gz	SSYQFUUWDAOHQR-MRUKODCESA-N	-2	3	554.748	5.577	40	30		KKEBHL
CCC(C)(C)[C@@H]1C/C(=C\c2cc(Br)c([O-])c(OC)c2)C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)C1	ZINC000245237850	572211150	/nfs/dbraw/zinc/21/11/50/572211150.db2.gz	ZJNOTHDAFXTGTR-KFMOIQPYSA-N	-2	3	594.340	7.522	40	30		KKEBHL
O=S1(=O)c2cc(/N=C/c3cc(Cl)ccc3[O-])ccc2-c2ccc(/N=C/c3cc(Cl)ccc3[O-])cc21	ZINC000003143898	552296442	/nfs/dbraw/zinc/29/64/42/552296442.db2.gz	LWNNTLWCNMSJTB-HZUVFDMRSA-N	-2	3	523.397	6.719	40	30		KKEBHL
CCCCCCCCCCCc1c(O)c(=O)cc2[n-]c3cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc3nc1-2	ZINC000085340973	553678501	/nfs/dbraw/zinc/67/85/01/553678501.db2.gz	DNDIPTBHDYJLAM-NRFANRHFSA-N	-3	3	539.629	5.315	40	30	biogenic,in-vitro	KKEBHL
CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c([N-]N=C(C#N)C(=O)Nc3cccc(OC)c3)c2)cc1Br	ZINC000097982654	554004283	/nfs/dbraw/zinc/00/42/83/554004283.db2.gz	PXSYBFGCPARJBL-JBASAIQMSA-N	-2	3	602.467	5.245	40	30		KKEBHL
CCc1ccc(N=C2SC(=Cc3c([O-])n(-c4ccc(Cl)cc4)c(=S)[n-]c3=O)C(=O)N2c2ccc(CC)cc2)cc1	ZINC000103846373	571363405	/nfs/dbraw/zinc/36/34/05/571363405.db2.gz	NQPHRMMYWFEWQY-QPKPTYEASA-N	-2	3	589.142	6.180	40	30		KKEBHL
CO[C@H](C(=O)c1c(=O)c2c(c3c([O-])c4c([O-])cc5c(c4oc1-3)C=CC(C)(C)O5)CCCC2)[C@H](C)CCC=C(C)C	ZINC000104194999	571376588	/nfs/dbraw/zinc/37/65/88/571376588.db2.gz	MMYDZXDNKCPDCM-RWVMMXNJSA-N	-2	3	546.660	6.442	40	30		KKEBHL
O=S(=O)([O-])c1cc(/N=C/c2ccc([O-])cc2)ccc1/C=C/c1ccc(/N=C/c2ccc(O)cc2)cc1S(=O)(=O)[O-]	ZINC000104804455	571386415	/nfs/dbraw/zinc/38/64/15/571386415.db2.gz	LNOROIBOBBJSAW-LIVMIGKOSA-N	-3	3	578.624	5.263	40	30		KKEBHL