smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)[O-])C(C)C)cc1	ZINC000003930111	552422852	/nfs/dbraw/zinc/42/28/52/552422852.db2.gz	NVVGCQABIHSJSQ-KFZSMJGVSA-N	-2	0	708.813	2.888	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000004095814	552435884	/nfs/dbraw/zinc/43/58/84/552435884.db2.gz	GWNVDXQDILPJIG-NXOLIXFESA-N	-2	0	625.785	2.777	40	0	endogenous,investigational	KFABRL
COc1ccc(-c2c(C)c(C(=O)[O-])nc(-c3ccc4c([O-])c(OC)c5c(c4n3)=NC(C)(C)N=5)c2N)c(O)c1OC	ZINC000004212044	552449449	/nfs/dbraw/zinc/44/94/49/552449449.db2.gz	SQQXRXKYTKFFSM-UHFFFAOYSA-N	-2	0	545.552	2.979	40	0		KFABRL
Cc1cc(O)c(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])c(O)c(Cc2cc(S(=O)(=O)[O-])c(O)cc2C)c1C	ZINC000004217339	552450028	/nfs/dbraw/zinc/45/00/28/552450028.db2.gz	ACZKMKGNTMOPBD-UHFFFAOYSA-N	-3	0	588.634	2.650	40	0		KFABRL
O=C(Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1)Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1	ZINC000004428516	552460891	/nfs/dbraw/zinc/46/08/91/552460891.db2.gz	WUIMYFBMZZREMR-UHFFFAOYSA-N	-4	0	632.628	2.624	40	0		KFABRL
CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004544480	552465222	/nfs/dbraw/zinc/46/52/22/552465222.db2.gz	UVBUBMSSQKOIBE-FBAPABQHSA-N	-3	0	721.838	2.564	40	0	in-man	KFABRL
CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004544482	552465232	/nfs/dbraw/zinc/46/52/32/552465232.db2.gz	UVBUBMSSQKOIBE-VVBGIHNQSA-N	-3	0	721.838	2.564	40	0	in-man	KFABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004544484	552465387	/nfs/dbraw/zinc/46/53/87/552465387.db2.gz	UVBUBMSSQKOIBE-JLYWOGOWSA-N	-3	0	721.838	2.564	40	0	in-man	KFABRL
CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004544485	552465438	/nfs/dbraw/zinc/46/54/38/552465438.db2.gz	UVBUBMSSQKOIBE-OHGFTANRSA-N	-3	0	721.838	2.564	40	0	in-man	KFABRL
CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000004556717	552467235	/nfs/dbraw/zinc/46/72/35/552467235.db2.gz	GWNVDXQDILPJIG-BTRGRIABSA-N	-2	0	625.785	2.777	40	0		KFABRL
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4CC(SCC(=O)[O-])(SCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000004705938	552471957	/nfs/dbraw/zinc/47/19/57/552471957.db2.gz	XCBVGXHHEMDZIG-SSYASERTSA-N	-2	0	528.689	2.833	40	0		KFABRL
CC(C)CN(C[C@H](OP(=O)([O-])[O-])[C@@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	ZINC000005493516	1059782952	/nfs/dbraw/zinc/78/29/52/1059782952.db2.gz	MLBVMOWEQCZNCC-JRFVFWCSSA-N	-2	0	585.616	2.520	40	0		KFABRL
CCOC(=O)N[C@@](C)(CC[C@@](C)(NC(=O)OCC)[P@](=O)([O-])Nc1ncccn1)[P@](=O)([O-])Nc1ncccn1	ZINC000005662720	552505962	/nfs/dbraw/zinc/50/59/62/552505962.db2.gz	WUYHCCRNYMDCJS-BGYRXZFFSA-N	-2	0	574.472	2.866	40	0		KFABRL
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]12	ZINC000006544851	552597836	/nfs/dbraw/zinc/59/78/36/552597836.db2.gz	JMXRYIGHKWRUFH-IWBIDNTRSA-N	-2	0	586.553	2.524	40	0		KFABRL
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]12	ZINC000006544874	552598067	/nfs/dbraw/zinc/59/80/67/552598067.db2.gz	JMXRYIGHKWRUFH-FGPXIFGBSA-N	-2	0	586.553	2.524	40	0		KFABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000008860455	553170113	/nfs/dbraw/zinc/17/01/13/553170113.db2.gz	GWNVDXQDILPJIG-YKRBYRBKSA-N	-2	0	625.785	2.777	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000008860456	553170133	/nfs/dbraw/zinc/17/01/33/553170133.db2.gz	GWNVDXQDILPJIG-SLLARYLGSA-N	-2	0	625.785	2.777	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000008860457	553170121	/nfs/dbraw/zinc/17/01/21/553170121.db2.gz	GWNVDXQDILPJIG-KNBGLBFLSA-N	-2	0	625.785	2.777	40	0	in-vitro	KFABRL
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1	ZINC000013983334	553498797	/nfs/dbraw/zinc/49/87/97/553498797.db2.gz	IELPGEMRMWNPOE-UHFFFAOYSA-N	-2	0	503.562	2.600	40	0		KFABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCCCCCCNC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000016310173	553559722	/nfs/dbraw/zinc/55/97/22/553559722.db2.gz	KFLCEMJMUQOWAX-UHFFFAOYSA-N	-2	0	524.665	2.930	40	0		KFABRL
CCn1c2ccc(S(=O)(=O)[O-])cc2s/c1=N/N=c1\sc2cc(S(=O)(=O)[O-])ccc2n1CC	ZINC000017781867	553599592	/nfs/dbraw/zinc/59/95/92/553599592.db2.gz	ZTOJFFHGPLIVKC-YAFCTCPESA-N	-2	0	514.632	2.669	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000027076766	553824886	/nfs/dbraw/zinc/82/48/86/553824886.db2.gz	GWNVDXQDILPJIG-SXSMQGSESA-N	-2	0	625.785	2.777	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000027076779	553824869	/nfs/dbraw/zinc/82/48/69/553824869.db2.gz	GWNVDXQDILPJIG-FDTUJTAMSA-N	-2	0	625.785	2.777	40	0	in-vitro	KFABRL
CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	ZINC000038143537	554265628	/nfs/dbraw/zinc/26/56/28/554265628.db2.gz	MLBVMOWEQCZNCC-YFNKSVMNSA-N	-2	0	585.616	2.520	40	0	in-vitro	KFABRL
C/C=C(\C)C[C@@H](/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)C/C=C/[C@H](O)[C@H](O)C(=O)[O-])C(=O)[O-]	ZINC000038143647	554265769	/nfs/dbraw/zinc/26/57/69/554265769.db2.gz	YKAQENKKQWMYFZ-HRCNLAKTSA-N	-2	0	524.651	2.600	40	0	biogenic,in-vitro	KFABRL
C/C=C(\C)C[C@H](/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)C/C=C/[C@H](O)[C@H](O)C(=O)[O-])C(=O)[O-]	ZINC000038143648	554265758	/nfs/dbraw/zinc/26/57/58/554265758.db2.gz	YKAQENKKQWMYFZ-HDSBBLDOSA-N	-2	0	524.651	2.600	40	0	biogenic,in-vitro	KFABRL
C/C=C(\C)C[C@@H](/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)C/C=C/[C@H](O)[C@H](O)C(=O)[O-])C(=O)[O-]	ZINC000038143649	554265752	/nfs/dbraw/zinc/26/57/52/554265752.db2.gz	YKAQENKKQWMYFZ-RNZCIFBVSA-N	-2	0	524.651	2.600	40	0	biogenic,in-vitro	KFABRL
C/C=C(\C)C[C@H](/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)C/C=C/[C@H](O)[C@H](O)C(=O)[O-])C(=O)[O-]	ZINC000038143650	554265741	/nfs/dbraw/zinc/26/57/41/554265741.db2.gz	YKAQENKKQWMYFZ-ZLNLNQTDSA-N	-2	0	524.651	2.600	40	0	biogenic,in-vitro	KFABRL
CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000040164471	554282743	/nfs/dbraw/zinc/28/27/43/554282743.db2.gz	GWNVDXQDILPJIG-CCHJCNDSSA-N	-2	0	625.785	2.777	40	0	endogenous,in-man	KFABRL
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(c3c(cc1O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000040811194	291767798	/nfs/dbraw/zinc/76/77/98/291767798.db2.gz	DIVSBLPHAPTLNH-JDNQOZLYSA-N	-2	0	531.602	2.544	40	0	biogenic,in-vitro	KFABRL
CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(C(=O)[O-])c1I	ZINC000060150748	554502422	/nfs/dbraw/zinc/50/24/22/554502422.db2.gz	MYWMLEMKOKPNAP-UHFFFAOYSA-N	-2	0	600.872	2.855	40	0		KFABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000064858081	554518203	/nfs/dbraw/zinc/51/82/03/554518203.db2.gz	GWNVDXQDILPJIG-MOKORLJISA-N	-2	0	625.785	2.777	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C\C=C/C=C\[C@H](SC[C@](N)(C(=O)NCC(=O)[O-])N1C(=O)CC[C@H]1C(=O)[O-])[C@@H](O)CCCC(=O)OC	ZINC000064858741	554518498	/nfs/dbraw/zinc/51/84/98/554518498.db2.gz	MIYHBYLJVGQRLI-QNFAVDQESA-N	-2	0	637.796	2.919	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C\C=C/C=C\[C@@H](SC[C@](N)(C(=O)NCC(=O)[O-])N1C(=O)CC[C@H]1C(=O)[O-])[C@@H](O)CCCC(=O)OC	ZINC000064858748	554518513	/nfs/dbraw/zinc/51/85/13/554518513.db2.gz	MIYHBYLJVGQRLI-GJAZFXPKSA-N	-2	0	637.796	2.919	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C\C=C/C=C\[C@H](SC[C@@](N)(C(=O)NCC(=O)[O-])N1C(=O)CC[C@H]1C(=O)[O-])[C@@H](O)CCCC(=O)OC	ZINC000064858754	554518457	/nfs/dbraw/zinc/51/84/57/554518457.db2.gz	MIYHBYLJVGQRLI-UCMIBJNGSA-N	-2	0	637.796	2.919	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C\C=C/C=C\[C@@H](SC[C@@](N)(C(=O)NCC(=O)[O-])N1C(=O)CC[C@H]1C(=O)[O-])[C@@H](O)CCCC(=O)OC	ZINC000064858759	554518484	/nfs/dbraw/zinc/51/84/84/554518484.db2.gz	MIYHBYLJVGQRLI-XORGOJJVSA-N	-2	0	637.796	2.919	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C/C=C\C=C/[C@H](SC[C@](N)(C(=O)NCC(=O)[O-])N1C(=O)CC[C@H]1C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000064858805	554518469	/nfs/dbraw/zinc/51/84/69/554518469.db2.gz	INRWBYPYKPHQHS-MCGFISOXSA-N	-3	0	623.769	2.831	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C/C=C\C=C/[C@@H](SC[C@](N)(C(=O)NCC(=O)[O-])N1C(=O)CC[C@H]1C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000064858809	554518442	/nfs/dbraw/zinc/51/84/42/554518442.db2.gz	INRWBYPYKPHQHS-XSBQMFJUSA-N	-3	0	623.769	2.831	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C/C=C\C=C/[C@H](SC[C@@](N)(C(=O)NCC(=O)[O-])N1C(=O)CC[C@H]1C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000064858812	554518450	/nfs/dbraw/zinc/51/84/50/554518450.db2.gz	INRWBYPYKPHQHS-OHCIMXKISA-N	-3	0	623.769	2.831	40	0	in-vitro	KFABRL
CCCCC/C=C\C/C=C/C=C\C=C/[C@@H](SC[C@@](N)(C(=O)NCC(=O)[O-])N1C(=O)CC[C@H]1C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000064858816	554518490	/nfs/dbraw/zinc/51/84/90/554518490.db2.gz	INRWBYPYKPHQHS-AMFYGFQTSA-N	-3	0	623.769	2.831	40	0	in-vitro	KFABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000067910569	554536249	/nfs/dbraw/zinc/53/62/49/554536249.db2.gz	UVBUBMSSQKOIBE-HKWHIEINSA-N	-3	0	721.838	2.564	40	0	biogenic,in-vitro	KFABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000067910575	554536272	/nfs/dbraw/zinc/53/62/72/554536272.db2.gz	UVBUBMSSQKOIBE-XSLIMBKASA-N	-3	0	721.838	2.564	40	0	biogenic,in-vitro	KFABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000067910576	554536244	/nfs/dbraw/zinc/53/62/44/554536244.db2.gz	UVBUBMSSQKOIBE-UWCNXKJPSA-N	-3	0	721.838	2.564	40	0	biogenic,in-vitro	KFABRL
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]12	ZINC000068581383	553591211	/nfs/dbraw/zinc/59/12/11/553591211.db2.gz	JMXRYIGHKWRUFH-MCHGBRLSSA-N	-2	0	586.553	2.524	40	0		KFABRL
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]12	ZINC000068581387	553591230	/nfs/dbraw/zinc/59/12/30/553591230.db2.gz	JMXRYIGHKWRUFH-FJZMVRBOSA-N	-2	0	586.553	2.524	40	0		KFABRL
C[C@H](CCCOS(=O)(=O)[O-])[C@@H]1CC[C@H]2[C@H]3[C@H](OS(=O)(=O)[O-])C[C@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@]12C	ZINC000072400309	1059785553	/nfs/dbraw/zinc/78/55/53/1059785553.db2.gz	PSPMMBBPCMUWKR-JXJRVHAKSA-N	-4	0	714.852	2.665	40	0		KFABRL
C[C@H](CCCOS(=O)(=O)[O-])[C@@H]1CC[C@H]2[C@H]3[C@H](OS(=O)(=O)[O-])C[C@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](OS(=O)(=O)[O-])[C@]12C	ZINC000072400313	1059785340	/nfs/dbraw/zinc/78/53/40/1059785340.db2.gz	PSPMMBBPCMUWKR-BGKVACQHSA-N	-4	0	714.852	2.665	40	0		KFABRL
CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	ZINC000078466000	553665430	/nfs/dbraw/zinc/66/54/30/553665430.db2.gz	RGDTXFOAUMLMNT-OEMFJLHTSA-N	-3	0	585.616	2.774	40	0		KFABRL
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(N)c1	ZINC000082186151	553675452	/nfs/dbraw/zinc/67/54/52/553675452.db2.gz	FWPDBHFZCRXISJ-UHFFFAOYSA-N	-3	0	635.654	2.975	40	0		KFABRL
CCCCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)[O-])SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000087528756	553693434	/nfs/dbraw/zinc/69/34/34/553693434.db2.gz	OBQVBASHEWLKCQ-PKBWNXTMSA-N	-2	0	625.785	2.777	40	0	in-vitro	KFABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000095585892	553705365	/nfs/dbraw/zinc/70/53/65/553705365.db2.gz	UVBUBMSSQKOIBE-CEORBHCSSA-N	-3	0	721.838	2.564	40	0	biogenic,in-vitro	KFABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000095585893	553705379	/nfs/dbraw/zinc/70/53/79/553705379.db2.gz	UVBUBMSSQKOIBE-NDFMDLIYSA-N	-3	0	721.838	2.564	40	0	biogenic,in-vitro	KFABRL
CC(C)CN(C[C@H](OP(=O)([O-])[O-])[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	ZINC000097974738	1059786164	/nfs/dbraw/zinc/78/61/64/1059786164.db2.gz	MLBVMOWEQCZNCC-QTJGBDASSA-N	-2	0	585.616	2.520	40	0		KFABRL
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2cc(Br)c([O-])c(Br)c2)C(=O)[O-])cc1	ZINC000101461906	554778727	/nfs/dbraw/zinc/77/87/27/554778727.db2.gz	YUSSFDQLCBQVFD-HNNXBMFYSA-N	-2	0	536.198	2.850	40	0		KFABRL
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](Cc2cc(Br)c([O-])c(Br)c2)C(=O)[O-])cc1	ZINC000101461908	554778734	/nfs/dbraw/zinc/77/87/34/554778734.db2.gz	YUSSFDQLCBQVFD-OAHLLOKOSA-N	-2	0	536.198	2.850	40	0		KFABRL
CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)[O-])ccc1-2)C(=O)[O-]	ZINC000102415435	1059787319	/nfs/dbraw/zinc/78/73/19/1059787319.db2.gz	GXLCCLMGUIGJQP-GOTSBHOMSA-N	-2	0	552.671	2.813	40	0		KFABRL
CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)[O-])ccc1-2)C(=O)[O-]	ZINC000102415439	1059787193	/nfs/dbraw/zinc/78/71/93/1059787193.db2.gz	GXLCCLMGUIGJQP-ZRZAMGCNSA-N	-2	0	552.671	2.813	40	0		KFABRL
CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@H](CC(C)C)C(=O)[O-])ccc1-2)C(=O)[O-]	ZINC000102415442	1059787121	/nfs/dbraw/zinc/78/71/21/1059787121.db2.gz	GXLCCLMGUIGJQP-DHIUTWEWSA-N	-2	0	552.671	2.813	40	0		KFABRL
C/C=C(\C)C[C@H](/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/[C@H](O)C/C=C/[C@H](O)[C@H](O)C(=O)[O-])C(=O)[O-]	ZINC000105152806	560045136	/nfs/dbraw/zinc/04/51/36/560045136.db2.gz	YKAQENKKQWMYFZ-ZEUOFYMHSA-N	-2	0	524.651	2.600	40	0	biogenic,in-vitro	KFABRL
COC(=O)c1cc(NC(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc(NC(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1	ZINC000105204763	571391926	/nfs/dbraw/zinc/39/19/26/571391926.db2.gz	VHLRLKDGBSYDHF-UHFFFAOYSA-N	-4	0	550.432	2.771	40	0		KFABRL
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118920533	571445864	/nfs/dbraw/zinc/44/58/64/571445864.db2.gz	PORLQGCIBQPFNX-HKTJDAGRSA-N	-2	0	606.665	2.523	40	0		KFABRL
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118920534	571445859	/nfs/dbraw/zinc/44/58/59/571445859.db2.gz	PORLQGCIBQPFNX-CRTQTOOQSA-N	-2	0	606.665	2.523	40	0		KFABRL
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118920535	571445863	/nfs/dbraw/zinc/44/58/63/571445863.db2.gz	PORLQGCIBQPFNX-BGAIMZBZSA-N	-2	0	606.665	2.523	40	0		KFABRL
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118920536	571445843	/nfs/dbraw/zinc/44/58/43/571445843.db2.gz	PORLQGCIBQPFNX-IINXIHOOSA-N	-2	0	606.665	2.523	40	0		KFABRL
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(SCC(=O)[O-])(SCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000118924828	571446969	/nfs/dbraw/zinc/44/69/69/571446969.db2.gz	XCBVGXHHEMDZIG-FUCMOQCCSA-N	-2	0	528.689	2.833	40	0		KFABRL
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(SCC(=O)[O-])(SCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	ZINC000118924830	571446960	/nfs/dbraw/zinc/44/69/60/571446960.db2.gz	XCBVGXHHEMDZIG-APJCOICUSA-N	-2	0	528.689	2.833	40	0		KFABRL
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4CC(SCC(=O)[O-])(SCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	ZINC000118924833	571446945	/nfs/dbraw/zinc/44/69/45/571446945.db2.gz	XCBVGXHHEMDZIG-AVNVECAMSA-N	-2	0	528.689	2.833	40	0		KFABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000150343581	571459057	/nfs/dbraw/zinc/45/90/57/571459057.db2.gz	ADACAMXIRQREOB-ZODIVDNVSA-N	-4	0	763.875	2.742	40	0	biogenic,in-vitro	KFABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)OCCN(CCOC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000150366817	571464846	/nfs/dbraw/zinc/46/48/46/571464846.db2.gz	DCVGIKGKRDKIKU-UHFFFAOYSA-N	-2	0	653.757	2.833	40	0		KFABRL
COC(=O)c1nc(=S)[nH]c(C(=O)OC)c1C(=O)c1ccc(N2CCN(c3ccc(C(=O)c4c(C(=O)OC)nc(=S)[nH]c4C(=O)OC)cc3)CC2)cc1	ZINC000150405790	571479445	/nfs/dbraw/zinc/47/94/45/571479445.db2.gz	SZGGISRFFLHJAN-UHFFFAOYSA-N	-2	0	746.780	2.779	40	0		KFABRL
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2cc(I)c([O-])c(I)c2)C(=O)[O-])cc1	ZINC000150433018	571494564	/nfs/dbraw/zinc/49/45/64/571494564.db2.gz	NYQVBYIPEMNOPZ-HNNXBMFYSA-N	-2	0	630.198	2.534	40	0		KFABRL
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](Cc2cc(I)c([O-])c(I)c2)C(=O)[O-])cc1	ZINC000150433024	571494562	/nfs/dbraw/zinc/49/45/62/571494562.db2.gz	NYQVBYIPEMNOPZ-OAHLLOKOSA-N	-2	0	630.198	2.534	40	0		KFABRL
O=C([O-])CN(CC(=O)[O-])S(=O)(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-]	ZINC000150472418	571509925	/nfs/dbraw/zinc/50/99/25/571509925.db2.gz	CCVBOSYUAXSKPF-UHFFFAOYSA-N	-3	0	632.859	2.595	40	0		KFABRL
Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)NCC(=O)NCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCCCC(=O)[O-])CC1	ZINC000150525022	571520319	/nfs/dbraw/zinc/52/03/19/571520319.db2.gz	ARLIQPHRFLRSQC-ZBAJWAEMSA-N	-2	0	800.331	2.557	40	0		KFABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000150659230	571527177	/nfs/dbraw/zinc/52/71/77/571527177.db2.gz	UVBUBMSSQKOIBE-AAPZDGJMSA-N	-3	0	721.838	2.564	40	0	biogenic,in-vitro	KFABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000150659231	571527198	/nfs/dbraw/zinc/52/71/98/571527198.db2.gz	UVBUBMSSQKOIBE-LEQSTBFWSA-N	-3	0	721.838	2.564	40	0	biogenic,in-vitro	KFABRL
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000150662158	571527702	/nfs/dbraw/zinc/52/77/02/571527702.db2.gz	GPIYLYZFGAXYSU-YVQFNYGNSA-N	-3	0	721.838	2.564	40	0	in-vitro	KFABRL
CO[C@H](/C=C/CC/C=C/C(=O)[O-])[C@H](O)[C@H](C)[C@H](O)/C(C)=C/[C@H](C)C(=O)CCC[C@H](CC(N)=O)CC(=O)[O-]	ZINC000225450729	291763632	/nfs/dbraw/zinc/76/36/32/291763632.db2.gz	IZBWUVKNXOGJSA-UHIFRQJESA-N	-2	0	525.639	2.625	40	0	biogenic,in-vitro	KFABRL
CC[C@@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@@H](C)C(=O)[O-])[C@@H](CNc1ccc(-c3nc(=O)o[n-]3)cc1)N2C	ZINC000227116803	572150365	/nfs/dbraw/zinc/15/03/65/572150365.db2.gz	HKERFCWHGLCFNR-VATSPWTOSA-N	-2	0	545.600	2.867	40	0		KFABRL
CC[C@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@@H](C)C(=O)[O-])[C@@H](CNc1ccc(-c3nc(=O)o[n-]3)cc1)N2C	ZINC000227116810	572150436	/nfs/dbraw/zinc/15/04/36/572150436.db2.gz	HKERFCWHGLCFNR-NKLHJNDUSA-N	-2	0	545.600	2.867	40	0		KFABRL
CC[C@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@H](C)C(=O)[O-])[C@@H](CNc1ccc(-c3nc(=O)o[n-]3)cc1)N2C	ZINC000242498520	572197763	/nfs/dbraw/zinc/19/77/63/572197763.db2.gz	HKERFCWHGLCFNR-CLSDQXEYSA-N	-2	0	545.600	2.867	40	0		KFABRL
C/C=C(\C)C[C@H](/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/[C@H](O)C/C=C/[C@@H](O)[C@@H](O)C(=O)[O-])C(=O)[O-]	ZINC000248297892	291477990	/nfs/dbraw/zinc/47/79/90/291477990.db2.gz	YKAQENKKQWMYFZ-HMELLCLISA-N	-2	0	524.651	2.600	40	0	biogenic,in-vitro	KFABRL
C/C=C(\C)C[C@H](/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/[C@H](O)C/C=C/[C@H](O)[C@@H](O)C(=O)[O-])C(=O)[O-]	ZINC000248297894	560036320	/nfs/dbraw/zinc/03/63/20/560036320.db2.gz	YKAQENKKQWMYFZ-MJWDCLLXSA-N	-2	0	524.651	2.600	40	0	biogenic,in-vitro	KFABRL
C/C=C(\C)C[C@H](/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/[C@H](O)C/C=C/[C@@H](O)[C@H](O)C(=O)[O-])C(=O)[O-]	ZINC000248297896	560036385	/nfs/dbraw/zinc/03/63/85/560036385.db2.gz	YKAQENKKQWMYFZ-PUXMLXMHSA-N	-2	0	524.651	2.600	40	0	biogenic,in-vitro	KFABRL
CO[C@H](/C=C/CC/C=C/C(=O)[O-])[C@H](O)[C@H](C)[C@H](O)/C(C)=C/[C@@H](C)C(=O)CCC[C@@H](CC(N)=O)CC(=O)[O-]	ZINC000253393529	291485475	/nfs/dbraw/zinc/48/54/75/291485475.db2.gz	IZBWUVKNXOGJSA-NYWSCFFMSA-N	-2	0	525.639	2.625	40	0	biogenic,in-vitro	KFABRL
CO[C@H](/C=C/CC/C=C/C(=O)[O-])[C@H](O)[C@H](C)[C@H](O)/C(C)=C/[C@@H](C)C(=O)CCC[C@H](CC(N)=O)CC(=O)[O-]	ZINC000253393530	291485847	/nfs/dbraw/zinc/48/58/47/291485847.db2.gz	IZBWUVKNXOGJSA-PIGLKETNSA-N	-2	0	525.639	2.625	40	0	biogenic,in-vitro	KFABRL
CO[C@H](/C=C/CC/C=C/C(=O)[O-])[C@H](O)[C@H](C)[C@H](O)/C(C)=C/[C@H](C)C(=O)CCC[C@@H](CC(N)=O)CC(=O)[O-]	ZINC000253393532	291485848	/nfs/dbraw/zinc/48/58/48/291485848.db2.gz	IZBWUVKNXOGJSA-UZUZHSHDSA-N	-2	0	525.639	2.625	40	0	biogenic,in-vitro	KFABRL
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000257372309	572322306	/nfs/dbraw/zinc/32/23/06/572322306.db2.gz	GPIYLYZFGAXYSU-BCMLYCPJSA-N	-3	0	721.838	2.564	40	0	in-vitro	KFABRL
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000257372310	572322286	/nfs/dbraw/zinc/32/22/86/572322286.db2.gz	GPIYLYZFGAXYSU-DPBGLGGCSA-N	-3	0	721.838	2.564	40	0	in-vitro	KFABRL
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000257372311	572322312	/nfs/dbraw/zinc/32/23/12/572322312.db2.gz	GPIYLYZFGAXYSU-ORRJXISJSA-N	-3	0	721.838	2.564	40	0	in-vitro	KFABRL
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@]12Cc1c(c3c(cc1O)C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000257809834	560041850	/nfs/dbraw/zinc/04/18/50/560041850.db2.gz	DIVSBLPHAPTLNH-CYABWLGASA-N	-2	0	531.602	2.544	40	0	biogenic,in-vitro	KFABRL
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@]12Cc1c(c3c(cc1O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000257809835	560041834	/nfs/dbraw/zinc/04/18/34/560041834.db2.gz	DIVSBLPHAPTLNH-OUVXZEMISA-N	-2	0	531.602	2.544	40	0	biogenic,in-vitro	KFABRL
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(c3c(cc1O)C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000257809836	560041845	/nfs/dbraw/zinc/04/18/45/560041845.db2.gz	DIVSBLPHAPTLNH-URTFOWQMSA-N	-2	0	531.602	2.544	40	0	biogenic,in-vitro	KFABRL
CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)O[C@H]1CCOC1)S(=O)(=O)c1ccc(NC(N)=O)cc1	ZINC000299754560	572134256	/nfs/dbraw/zinc/13/42/56/572134256.db2.gz	QREIRWFMUGMXPY-OEMFJLHTSA-N	-2	0	585.616	2.719	40	0		KFABRL
CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000299888366	572141071	/nfs/dbraw/zinc/14/10/71/572141071.db2.gz	GWNVDXQDILPJIG-MDQFIFJISA-N	-2	0	625.785	2.777	40	0		KFABRL
CCCCC/C=C\C/C=C/C=C/C=C\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000299888367	572141098	/nfs/dbraw/zinc/14/10/98/572141098.db2.gz	GWNVDXQDILPJIG-XMMDSXJRSA-N	-2	0	625.785	2.777	40	0		KFABRL
O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O	ZINC000408590217	572267639	/nfs/dbraw/zinc/26/76/39/572267639.db2.gz	GUTDOXAACBYLHJ-OVCLIPMQSA-N	-2	0	522.251	2.546	40	0		KFABRL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000408593036	572268940	/nfs/dbraw/zinc/26/89/40/572268940.db2.gz	OHUFXWYYABPZTJ-VIZOYTHASA-N	-2	0	505.277	2.712	40	0		KFABRL
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1	ZINC000408593612	572269225	/nfs/dbraw/zinc/26/92/25/572269225.db2.gz	QPYZGDDWISILFW-LZYBPNLTSA-N	-2	0	566.304	2.944	40	0		KFABRL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000408593811	572269297	/nfs/dbraw/zinc/26/92/97/572269297.db2.gz	RNJYVVHHHIKEBR-VIZOYTHASA-N	-2	0	552.277	2.554	40	0		KFABRL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1	ZINC000408594146	572269534	/nfs/dbraw/zinc/26/95/34/572269534.db2.gz	SNRLMAJHXWXNFC-VIZOYTHASA-N	-2	0	505.277	2.712	40	0		KFABRL
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000408595965	572270611	/nfs/dbraw/zinc/27/06/11/572270611.db2.gz	YHICHNYEMUCYAN-LZYBPNLTSA-N	-2	0	566.304	2.944	40	0		KFABRL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1	ZINC000408596568	572270980	/nfs/dbraw/zinc/27/09/80/572270980.db2.gz	ZZWXOTUWXGQKTO-VIZOYTHASA-N	-2	0	552.277	2.554	40	0		KFABRL
CCc1nnc(S/C(=C\c2cc(I)c(OCC(=O)[O-])c(OC)c2)C(=O)[O-])o1	ZINC000408631301	572287302	/nfs/dbraw/zinc/28/73/02/572287302.db2.gz	HCVJPWMXBIGGPV-WDZFZDKYSA-N	-2	0	506.274	2.926	40	0		KFABRL
CCc1nc(SC(=Cc2cc(I)c(OCC(=O)[O-])c(OC)c2)C(=O)[O-])n[nH]1	ZINC000408631451	572287523	/nfs/dbraw/zinc/28/75/23/572287523.db2.gz	JGEBDNSLDVLVKT-WDZFZDKYSA-N	-2	0	505.290	2.662	40	0		KFABRL
CC(C)COC(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	ZINC000408736296	1059566800	/nfs/dbraw/zinc/56/68/00/1059566800.db2.gz	AIGLTDDEAIZESU-LLVKDONJSA-N	-2	0	533.100	2.979	40	0		KFABRL
CC(C)COC(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	ZINC000408736302	1059567043	/nfs/dbraw/zinc/56/70/43/1059567043.db2.gz	AIGLTDDEAIZESU-NSHDSACASA-N	-2	0	533.100	2.979	40	0		KFABRL
O=C([O-])CNC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1	ZINC000408737036	1059566716	/nfs/dbraw/zinc/56/67/16/1059566716.db2.gz	LCEGYXXTBFONOP-HNNXBMFYSA-N	-2	0	624.169	2.640	40	0		KFABRL
O=C([O-])CNC(=O)[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1	ZINC000408737037	1059566865	/nfs/dbraw/zinc/56/68/65/1059566865.db2.gz	LCEGYXXTBFONOP-OAHLLOKOSA-N	-2	0	624.169	2.640	40	0		KFABRL
COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OC	ZINC000409064100	1059667100	/nfs/dbraw/zinc/66/71/00/1059667100.db2.gz	BORKOHGFHFPZLH-UHFFFAOYSA-N	-2	0	571.475	2.591	40	0		KFABRL
COC(=O)COc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1Br	ZINC000409065012	1059666986	/nfs/dbraw/zinc/66/69/86/1059666986.db2.gz	KEPCZIDEOQMMSG-UHFFFAOYSA-N	-2	0	633.930	2.779	40	0		KFABRL
Cn1c([O-])c(C(c2cc(Cl)c([O-])c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409066671	1059665513	/nfs/dbraw/zinc/66/55/13/1059665513.db2.gz	LZGXEEWOWMPKIM-UHFFFAOYSA-N	-3	0	561.867	2.933	40	0		KFABRL
Cn1c([O-])c(C(c2cc(Br)c(OCC(=O)[O-])c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409070046	1059670272	/nfs/dbraw/zinc/67/02/72/1059670272.db2.gz	KJPSBHZWVKHWMA-UHFFFAOYSA-N	-3	0	664.354	2.800	40	0		KFABRL
Cn1c([O-])c(C(c2cccc(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409071044	1059670381	/nfs/dbraw/zinc/67/03/81/1059670381.db2.gz	NAIMSLWHRBBGBP-UHFFFAOYSA-N	-2	0	511.423	2.574	40	0		KFABRL
CCOc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409072012	1059032813	/nfs/dbraw/zinc/03/28/13/1059032813.db2.gz	RGDLGQFCDZVMHX-UHFFFAOYSA-N	-2	0	585.502	2.981	40	0		KFABRL
CCOC(=O)COc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409072024	1059670052	/nfs/dbraw/zinc/67/00/52/1059670052.db2.gz	AGAGSINIWVATKF-UHFFFAOYSA-N	-2	0	643.538	2.524	40	0		KFABRL
CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1O	ZINC000409073042	1059669189	/nfs/dbraw/zinc/66/91/89/1059669189.db2.gz	WYCYCQACRVJQBC-UHFFFAOYSA-N	-2	0	571.475	2.678	40	0		KFABRL
CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OC	ZINC000409073293	1059669165	/nfs/dbraw/zinc/66/91/65/1059669165.db2.gz	LXMVXWGNAFYVMU-UHFFFAOYSA-N	-2	0	585.502	2.981	40	0		KFABRL
Cn1c([O-])c(C(c2cc(Cl)c(OCC(=O)[O-])c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409073471	1059669258	/nfs/dbraw/zinc/66/92/58/1059669258.db2.gz	ZDRVEVUEWPHSLH-UHFFFAOYSA-N	-3	0	619.903	2.691	40	0		KFABRL
CCOC(=O)COc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OCC	ZINC000409075952	1059667977	/nfs/dbraw/zinc/66/79/77/1059667977.db2.gz	ZHLJZZNYLVYVIM-UHFFFAOYSA-N	-2	0	657.565	2.914	40	0		KFABRL
CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1O	ZINC000409094075	1059673196	/nfs/dbraw/zinc/67/31/96/1059673196.db2.gz	CXOXJRBCYPYWQI-UHFFFAOYSA-N	-2	0	527.024	2.569	40	0		KFABRL
Cn1c([O-])c(C(c2ccccc2C(F)(F)F)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409094609	1059673156	/nfs/dbraw/zinc/67/31/56/1059673156.db2.gz	DTWHQDWVOZCYLA-UHFFFAOYSA-N	-2	0	500.524	2.830	40	0		KFABRL
CCOc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409095673	1059673263	/nfs/dbraw/zinc/67/32/63/1059673263.db2.gz	DFSFPRQUFVDDJC-UHFFFAOYSA-N	-2	0	541.051	2.872	40	0		KFABRL
Cn1c([O-])c(C(c2cc(Br)c([O-])c(I)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409097838	1059677526	/nfs/dbraw/zinc/67/75/26/1059677526.db2.gz	OENMPTUBAFXALA-UHFFFAOYSA-N	-3	0	653.318	2.884	40	0		KFABRL
Cn1c([O-])c(C(c2cc(Cl)c([O-])c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409104803	1059033408	/nfs/dbraw/zinc/03/34/08/1059033408.db2.gz	IIXKYGPUHKSDOD-UHFFFAOYSA-N	-3	0	517.416	2.824	40	0		KFABRL
CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OC	ZINC000409105368	1059679642	/nfs/dbraw/zinc/67/96/42/1059679642.db2.gz	IUPHLLCJCIQMFN-UHFFFAOYSA-N	-2	0	541.051	2.872	40	0		KFABRL
Cn1c([O-])c(C(c2cccc(C(F)(F)F)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409105507	1059679560	/nfs/dbraw/zinc/67/95/60/1059679560.db2.gz	ICBNIFQKLFESRZ-UHFFFAOYSA-N	-2	0	500.524	2.830	40	0		KFABRL
Cn1c([O-])c(C(c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409106767	1059678724	/nfs/dbraw/zinc/67/87/24/1059678724.db2.gz	UFDWCBMMMBVSRF-UHFFFAOYSA-N	-3	0	575.452	2.582	40	0		KFABRL
CCOC(=O)COc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OCC	ZINC000409108243	1059033763	/nfs/dbraw/zinc/03/37/63/1059033763.db2.gz	SSBRZFWGMJBZPZ-UHFFFAOYSA-N	-2	0	613.114	2.805	40	0		KFABRL
COC(=O)COc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1Cl	ZINC000409108784	1059685612	/nfs/dbraw/zinc/68/56/12/1059685612.db2.gz	ZCEZIWFCXPELKD-UHFFFAOYSA-N	-2	0	589.479	2.670	40	0		KFABRL
O=C([O-])CN1C(=O)S/C(=C/c2cc(I)c([O-])c(I)c2)C1=O	ZINC000409126958	1059692520	/nfs/dbraw/zinc/69/25/20/1059692520.db2.gz	GMMJBEWAMWDFHG-FPYGCLRLSA-N	-2	0	531.065	2.722	40	0		KFABRL
O=C([O-])COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1I	ZINC000409137711	1059698869	/nfs/dbraw/zinc/69/88/69/1059698869.db2.gz	YLSAMISOZHHMFM-YCRREMRBSA-N	-2	0	542.101	2.638	40	0		KFABRL
O=C([O-])COc1c(Br)cc(I)cc1/C=C1/SC(=O)N(CC(=O)[O-])C1=O	ZINC000409148021	1059704725	/nfs/dbraw/zinc/70/47/25/1059704725.db2.gz	OEZFZWJYXSPWAA-XNWCZRBMSA-N	-2	0	542.101	2.638	40	0		KFABRL
O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(N([C@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cc2)c1	ZINC000575425958	1059425515	/nfs/dbraw/zinc/42/55/15/1059425515.db2.gz	JSDSQQZZZBMBDX-PMACEKPBSA-N	-2	0	679.534	2.544	40	0		KFABRL
O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(N([C@@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cc2)c1	ZINC000575425959	1059434005	/nfs/dbraw/zinc/43/40/05/1059434005.db2.gz	JSDSQQZZZBMBDX-UXHICEINSA-N	-3	0	679.534	2.544	40	0		KFABRL
O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(N([C@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cc2)c1	ZINC000575425960	1059434093	/nfs/dbraw/zinc/43/40/93/1059434093.db2.gz	JSDSQQZZZBMBDX-VQTJNVASSA-N	-3	0	679.534	2.544	40	0		KFABRL
O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(N([C@@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cc2)c1	ZINC000575425961	1059434070	/nfs/dbraw/zinc/43/40/70/1059434070.db2.gz	JSDSQQZZZBMBDX-WOJBJXKFSA-N	-3	0	679.534	2.544	40	0		KFABRL
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000584578827	1059049807	/nfs/dbraw/zinc/04/98/07/1059049807.db2.gz	PAEBIVWUMLRPSK-AEHQLWAISA-N	-4	0	776.366	2.851	40	0		KFABRL
CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@H](O)C[C@@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC001528998191	1059771830	/nfs/dbraw/zinc/77/18/30/1059771830.db2.gz	UVBUBMSSQKOIBE-UDUFHBGASA-N	-3	0	721.838	2.564	40	0		KFABRL