smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc(Oc2cc3ccccc3cc2NC(=O)c2ccccc2)cc1C(=O)[O-]	ZINC000013587594	562995716	/nfs/dbraw/zinc/99/57/16/562995716.db2.gz	BGVDGKWXUSRINR-UHFFFAOYSA-N	-2	0	427.412	5.281	1	0		IKAFRL
CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000013828078	563010804	/nfs/dbraw/zinc/01/08/04/563010804.db2.gz	WACVBEZAIMATFO-UHFFFAOYSA-N	-2	0	428.488	5.491	1	0		IKAFRL
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@@H]3CC[C@@]21C	ZINC000027517839	563042503	/nfs/dbraw/zinc/04/25/03/563042503.db2.gz	CUKZMECJGGZUMT-ROXAICBRSA-N	-2	0	434.661	6.873	1	0		IKAFRL
C[C@H](CCC(C(=O)[O-])C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000027711830	563045698	/nfs/dbraw/zinc/04/56/98/563045698.db2.gz	LECVRCILKNPUEU-LKOZJLCNSA-N	-2	0	434.617	5.208	1	0		IKAFRL
O=C([O-])CCS[C@H](CC(=O)[O-])c1ccccc1CCCCCCCCc1ccccc1	ZINC000028088565	563050299	/nfs/dbraw/zinc/05/02/99/563050299.db2.gz	QTZPRMCKSZATQD-XMMPIXPASA-N	-2	0	442.621	6.536	1	0		IKAFRL
C[C@](CCCCC(=O)CCCC[C@](C)(C(=O)[O-])c1ccccc1)(C(=O)[O-])c1ccccc1	ZINC000028459422	563055029	/nfs/dbraw/zinc/05/50/29/563055029.db2.gz	LSECJRYGUMVADY-MKPDMIMOSA-N	-2	0	438.564	5.761	1	0		IKAFRL
C[C@@](CCCCC(=O)CCCC[C@](C)(C(=O)[O-])c1ccccc1)(C(=O)[O-])c1ccccc1	ZINC000028459428	563055030	/nfs/dbraw/zinc/05/50/30/563055030.db2.gz	LSECJRYGUMVADY-SVBPBHIXSA-N	-2	0	438.564	5.761	1	0		IKAFRL
C[C@H](c1ccccc1)C(c1c([O-])c2ccccc2oc1=O)c1c([O-])c2ccccc2oc1=O	ZINC000029057656	563073510	/nfs/dbraw/zinc/07/35/10/563073510.db2.gz	BIBMJENKHNIAKX-OAHLLOKOSA-N	-2	0	440.451	5.246	1	0		IKAFRL
O=c1oc2ccccc2c([O-])c1C(CCc1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000029059426	563073710	/nfs/dbraw/zinc/07/37/10/563073710.db2.gz	INCVFSMTJCJTSR-UHFFFAOYSA-N	-2	0	440.451	5.075	1	0		IKAFRL
O=C([O-])c1ccc(NCCCCCCCCCCCCNc2ccc(C(=O)[O-])cc2)cc1	ZINC000029216614	563076715	/nfs/dbraw/zinc/07/67/15/563076715.db2.gz	AMRVWFXMQSRTEE-UHFFFAOYSA-N	-2	0	440.584	6.508	1	0		IKAFRL
O=C([O-])CCC[C@H](O)[C@@H](/C=C/CCCc1ccccc1)Sc1ccc(C(=O)[O-])cc1	ZINC000029321066	563077793	/nfs/dbraw/zinc/07/77/93/563077793.db2.gz	UAVUNEKHHDOGCG-QXXNBTIXSA-N	-2	0	428.550	5.040	1	0		IKAFRL
O=C([O-])c1ccc2c(c1)n(Cc1cccc(C(=O)[O-])c1)c(-c1ccoc1)c2C1CCCCC1	ZINC000045370770	563133371	/nfs/dbraw/zinc/13/33/71/563133371.db2.gz	TVHCCSZMRQNVCN-UHFFFAOYSA-N	-2	0	443.499	6.394	1	0		IKAFRL
O=C([O-])/C=C/c1cccc(-c2nc(-c3ccc4oc5c(cccc5C(=O)[O-])c4c3)cs2)c1	ZINC000064499518	563153750	/nfs/dbraw/zinc/15/37/50/563153750.db2.gz	IPDAFAFOOCIFDG-JXMROGBWSA-N	-2	0	441.464	6.173	1	0		IKAFRL
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccc(F)cc2C(=O)[O-])cc1	ZINC000095561352	563182408	/nfs/dbraw/zinc/18/24/08/563182408.db2.gz	BTHMYPOXSUWZPK-UHFFFAOYSA-N	-2	0	430.863	5.130	1	0		IKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[N-]C(=O)[C@@H](C)[P@@](=O)([O-])O	ZINC000013587940	562995882	/nfs/dbraw/zinc/99/58/82/562995882.db2.gz	QCKHJKGNCCPADL-AUXRZACFSA-N	-2	0	441.549	5.746	1	0		IKAFRL
Cc1ccccc1[C@@H](CCC(=O)[O-])Oc1cc(OCc2ccsc2)ccc1C(=O)[O-]	ZINC000013780329	563006403	/nfs/dbraw/zinc/00/64/03/563006403.db2.gz	RZMYRNXUXHABIC-HXUWFJFHSA-N	-2	0	426.490	5.319	1	0		IKAFRL
CC(C)(C)c1cc(C(=O)[O-])c([C@@H](c2ccccc2)c2ccccc2C(=O)[O-])c(C(=O)[O-])c1	ZINC000017176273	563021462	/nfs/dbraw/zinc/02/14/62/563021462.db2.gz	JEWWOOJCHFASBC-NRFANRHFSA-N	-3	0	432.472	5.259	1	0		IKAFRL
CC(C)(CCCCCCCCCCCCCCCCC(C)(C)CC(=O)[O-])CC(=O)[O-]	ZINC000026175807	563029487	/nfs/dbraw/zinc/02/94/87/563029487.db2.gz	KYNVVGPJSSNATJ-UHFFFAOYSA-N	-2	0	426.682	8.230	1	0		IKAFRL
C[C@H](CCCOP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000027717083	563045797	/nfs/dbraw/zinc/04/57/97/563045797.db2.gz	OFDJBILMZSGVJA-LYWYBQTLSA-N	-2	0	442.577	5.532	1	0		IKAFRL
C[C@](CCCCSCCCC[C@](C)(C(=O)[O-])c1ccccc1)(C(=O)[O-])c1ccccc1	ZINC000028566774	563058250	/nfs/dbraw/zinc/05/82/50/563058250.db2.gz	CQMGKZDPSUYHTH-WMPKNSHKSA-N	-2	0	442.621	6.145	1	0		IKAFRL
O=P([O-])([O-])C(F)(F)c1cc2nc(/C=C/c3ccccc3)ccc2cc1Br	ZINC000029047906	563072730	/nfs/dbraw/zinc/07/27/30/563072730.db2.gz	KICFKGJFXJBOMV-SOFGYWHQSA-N	-2	0	440.180	5.395	1	0		IKAFRL
O=c1oc2ccccc2c([O-])c1C(c1cccc(Cl)c1)c1c([O-])c2ccccc2oc1=O	ZINC000029057365	563073500	/nfs/dbraw/zinc/07/35/00/563073500.db2.gz	OWFYMNFVQWIVOW-UHFFFAOYSA-N	-2	0	446.842	5.144	1	0		IKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CCCc1nccn1C)(C(=O)[O-])C(=O)[O-]	ZINC000045337747	563131689	/nfs/dbraw/zinc/13/16/89/563131689.db2.gz	UDIXHMSAFKDLEW-FENOTYGDSA-N	-2	0	430.589	5.708	1	0		IKAFRL
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2cc(F)c(F)cc2C(=O)[O-])cc1	ZINC000095562362	563182657	/nfs/dbraw/zinc/18/26/57/563182657.db2.gz	XEWBQOQMDHPSAP-UHFFFAOYSA-N	-2	0	448.853	5.269	1	0		IKAFRL
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2cc(F)ccc2C(=O)[O-])cc1	ZINC000095563405	563182924	/nfs/dbraw/zinc/18/29/24/563182924.db2.gz	HWDWOOZNDYVIHF-UHFFFAOYSA-N	-2	0	430.863	5.130	1	0		IKAFRL
CC(C)=CCc1c([O-])c(C(=O)c2ccccc2)c([O-])c2c1OC(=O)C[C@@H]2c1ccccc1	ZINC000014883273	291396942	/nfs/dbraw/zinc/39/69/42/291396942.db2.gz	UWODZFLDNNEEOB-HXUWFJFHSA-N	-2	0	428.484	5.279	1	0	biogenic,in-vitro	IKAFRL
CC(C)(C)c1cc(C(=O)[O-])c([C@H](c2ccccc2)c2ccccc2C(=O)[O-])c(C(=O)[O-])c1	ZINC000005808173	562944723	/nfs/dbraw/zinc/94/47/23/562944723.db2.gz	JEWWOOJCHFASBC-OAQYLSRUSA-N	-3	0	432.472	5.259	1	0		IKAFRL
O=C([O-])c1cccc(-c2ccc(NC(=O)c3cccc([S-])c3)cc2-c2ccccc2)c1	ZINC000013471861	562987877	/nfs/dbraw/zinc/98/78/77/562987877.db2.gz	GAXUPYKSAAWHPO-UHFFFAOYSA-N	-2	0	425.509	6.260	1	0		IKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[N-]C(=O)[C@H](C)[P@@](=O)([O-])O	ZINC000013587939	562995863	/nfs/dbraw/zinc/99/58/63/562995863.db2.gz	QCKHJKGNCCPADL-YXJPSSCMSA-N	-2	0	441.549	5.746	1	0		IKAFRL
CC(C)(CCOc1ccc(Sc2ccc(OCCC(C)(C)C(=O)[O-])cc2)cc1)C(=O)[O-]	ZINC000025978861	563027997	/nfs/dbraw/zinc/02/79/97/563027997.db2.gz	CGAOLWWZAXBYJH-UHFFFAOYSA-N	-2	0	446.565	5.597	1	0		IKAFRL
CCO[P@](=O)([O-])[C@@H](CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)S(=O)(=O)[O-]	ZINC000027723979	563045854	/nfs/dbraw/zinc/04/58/54/563045854.db2.gz	OLICXTXFALHTLV-LGPAEFAASA-N	-2	0	436.551	6.012	1	0		IKAFRL
C[C@@H](CCC(C(=O)[O-])C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000027711825	563045694	/nfs/dbraw/zinc/04/56/94/563045694.db2.gz	LECVRCILKNPUEU-ZASLKRFNSA-N	-2	0	434.617	5.208	1	0		IKAFRL
C[C@](CCCCSCCCC[C@@](C)(C(=O)[O-])c1ccccc1)(C(=O)[O-])c1ccccc1	ZINC000028566776	563058281	/nfs/dbraw/zinc/05/82/81/563058281.db2.gz	CQMGKZDPSUYHTH-CLJLJLNGSA-N	-2	0	442.621	6.145	1	0		IKAFRL
O=C([O-])c1cc(-c2ccccc2)cc(Cc2cc(-c3ccccc3)cc(C(=O)[O-])c2O)c1O	ZINC000028650538	563061166	/nfs/dbraw/zinc/06/11/66/563061166.db2.gz	ZCZDHOVPHSWTLO-UHFFFAOYSA-N	-2	0	440.451	5.419	1	0		IKAFRL
CC1=C(C[C@@H](CC(=O)c2ccccc2)C(C(=O)[O-])C(=O)[O-])[C@@]2(C)CCCC(C)(C)[C@@H]2CC1	ZINC000029571992	563083036	/nfs/dbraw/zinc/08/30/36/563083036.db2.gz	ZYOKZHUAKFOOGA-FBIATWESSA-N	-2	0	440.580	5.994	1	0		IKAFRL
O=C([O-])c1cc2nc(-c3ccc(Cc4ccccc4)cc3)c(C3CCCCC3)c(=O)n2[n-]1	ZINC000034820367	563088059	/nfs/dbraw/zinc/08/80/59/563088059.db2.gz	SWZNGSZHFNZJRC-UHFFFAOYSA-N	-2	0	427.504	5.026	1	0		IKAFRL
CC(C)=CCC/C(C)=C/CC/C(=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-])CC(C)(C)C	ZINC000036330310	563092840	/nfs/dbraw/zinc/09/28/40/563092840.db2.gz	UGDXEILKWUZGPO-JAFZKPNWSA-N	-3	0	438.438	6.048	1	0		IKAFRL
C[C@]12CC[C@@H]3c4ccc(OP(=O)([O-])[O-])cc4CC[C@H]3[C@@H]1CC[C@@]21CCC(C)(C)C(=O)O1	ZINC000049019776	563135594	/nfs/dbraw/zinc/13/55/94/563135594.db2.gz	CXSPGFPSWYWLGD-PJPYIVHJSA-N	-2	0	448.496	5.116	1	0		IKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](O)COP(=O)([O-])[O-]	ZINC000004096470	560194073	/nfs/dbraw/zinc/19/40/73/560194073.db2.gz	BJLPWUCPFAJINB-IGQSPZABSA-N	-2	0	444.549	5.619	1	0	in-vitro	IKAFRL
O=C([O-])COc1cccc(/C=C(\C(=O)[O-])c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1	ZINC000027299690	563041201	/nfs/dbraw/zinc/04/12/01/563041201.db2.gz	OREJETFXAWUCGN-QNGOZBTKSA-N	-2	0	441.439	5.097	1	0		IKAFRL
C[C@@H](CCCOP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000027717076	563045788	/nfs/dbraw/zinc/04/57/88/563045788.db2.gz	OFDJBILMZSGVJA-SVTKOXTGSA-N	-2	0	442.577	5.532	1	0		IKAFRL
C[C@](CCCCC(=O)CCCC[C@@](C)(C(=O)[O-])c1ccccc1)(C(=O)[O-])c1ccccc1	ZINC000028459425	563054956	/nfs/dbraw/zinc/05/49/56/563054956.db2.gz	LSECJRYGUMVADY-KAYWLYCHSA-N	-2	0	438.564	5.761	1	0		IKAFRL
C[C@@](CCCCSCCCC[C@](C)(C(=O)[O-])c1ccccc1)(C(=O)[O-])c1ccccc1	ZINC000028566778	563058296	/nfs/dbraw/zinc/05/82/96/563058296.db2.gz	CQMGKZDPSUYHTH-UIOOFZCWSA-N	-2	0	442.621	6.145	1	0		IKAFRL
O=C([O-])c1cc(Cc2cc(C(=O)[O-])c(O)c(-c3ccccc3)c2)cc(-c2ccccc2)c1O	ZINC000028650517	563061158	/nfs/dbraw/zinc/06/11/58/563061158.db2.gz	NPOVMAFHVDLXQA-UHFFFAOYSA-N	-2	0	440.451	5.419	1	0		IKAFRL
O=c1oc2ccccc2c([O-])c1C(/C=C/c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000029059263	563073601	/nfs/dbraw/zinc/07/36/01/563073601.db2.gz	BHZGUIQHDREZLD-CCEZHUSRSA-N	-2	0	438.435	5.156	1	0		IKAFRL
O=C([O-])c1ccc(NC(=O)CCCCCCCCCCOc2ccc(C(=O)[O-])cc2)cc1	ZINC000029212502	563076596	/nfs/dbraw/zinc/07/65/96/563076596.db2.gz	GVYRBNNLZJQRNY-UHFFFAOYSA-N	-2	0	441.524	5.611	1	0		IKAFRL
O=C([O-])c1ccc(Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccoc2)cc1	ZINC000045367607	563133150	/nfs/dbraw/zinc/13/31/50/563133150.db2.gz	SRABJDXADISFAF-UHFFFAOYSA-N	-2	0	443.499	6.394	1	0		IKAFRL
O=C([O-])c1ccccc1Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000053243539	563141465	/nfs/dbraw/zinc/14/14/65/563141465.db2.gz	UJVMKYVBFDLEFW-UHFFFAOYSA-N	-2	0	438.288	5.285	1	0		IKAFRL
O=C([O-])c1ccccc1Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(Cl)c1	ZINC000053296587	563141913	/nfs/dbraw/zinc/14/19/13/563141913.db2.gz	YISILPLXQXBHSP-UHFFFAOYSA-N	-2	0	438.288	5.285	1	0		IKAFRL
O=C([O-])c1ccccc1Oc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000053297003	563141934	/nfs/dbraw/zinc/14/19/34/563141934.db2.gz	SIQSPIJXICYYSX-UHFFFAOYSA-N	-2	0	438.288	5.285	1	0		IKAFRL
CC(C)=CCc1c([O-])c(C(=O)c2ccccc2)c([O-])c2c1OC(=O)C[C@H]2c1ccccc1	ZINC000014883275	291396933	/nfs/dbraw/zinc/39/69/33/291396933.db2.gz	UWODZFLDNNEEOB-FQEVSTJZSA-N	-2	0	428.484	5.279	1	0	biogenic,in-vitro	IKAFRL
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]	ZINC000013508542	560217689	/nfs/dbraw/zinc/21/76/89/560217689.db2.gz	AHOBMSZBVSJMAH-HZJYTTRNSA-N	-2	0	432.494	5.022	1	0	in-vitro	IKAFRL
CC(C)=CCC/C(C)=C/CC/C(=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-])c1ccccc1	ZINC000013557442	562993367	/nfs/dbraw/zinc/99/33/67/562993367.db2.gz	PSDPRIXDACWPPD-USYSLJQJSA-N	-3	0	444.401	5.769	1	0		IKAFRL
O=C([O-])c1ccc(Oc2ccccc2NC(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-]	ZINC000013580640	562994492	/nfs/dbraw/zinc/99/44/92/562994492.db2.gz	IQXFKBFMLORBCB-UHFFFAOYSA-N	-2	0	446.242	5.434	1	0		IKAFRL
O=C([O-])/C(=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c21)c1ccc(Cl)cc1Cl	ZINC000013609258	562997683	/nfs/dbraw/zinc/99/76/83/562997683.db2.gz	LQHFMGKLQDMPNP-UXBLZVDNSA-N	-2	0	445.085	6.105	1	0		IKAFRL
C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)[O-])CC/C=C(\C)CC/C=C(\C)C(=O)[O-]	ZINC000014654678	563014679	/nfs/dbraw/zinc/01/46/79/563014679.db2.gz	RGDGFPUBWJTQHJ-HGJUBKMSSA-N	-2	0	432.557	5.771	1	0		IKAFRL
CCC[C@@H](O)c1cc(OCCCC(C)(C)C(=O)[O-])ccc1OCCCC(C)(C)C(=O)[O-]	ZINC000025974928	563027884	/nfs/dbraw/zinc/02/78/84/563027884.db2.gz	QEXBXQJEDZRQAO-LJQANCHMSA-N	-2	0	438.561	5.060	1	0		IKAFRL
Cc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[n-]2)cc1	ZINC000027560235	563044176	/nfs/dbraw/zinc/04/41/76/563044176.db2.gz	ZVSPAAWCNRGCEV-UHFFFAOYSA-N	-2	0	442.500	5.097	1	0		IKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[N-]C(=O)C[P@@](=O)([O-])O	ZINC000028765904	563064049	/nfs/dbraw/zinc/06/40/49/563064049.db2.gz	ZJVHZEHEHYNPCV-YKBIRWAZSA-N	-2	0	427.522	5.358	1	0		IKAFRL
C[C@@H](c1ccccc1)C(c1c([O-])c2ccccc2oc1=O)c1c([O-])c2ccccc2oc1=O	ZINC000029057661	563073493	/nfs/dbraw/zinc/07/34/93/563073493.db2.gz	BIBMJENKHNIAKX-HNNXBMFYSA-N	-2	0	440.451	5.246	1	0		IKAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H]1[P@](=O)([O-])C[P@](=O)([O-])O[P@@]1(=O)[O-]	ZINC000040449751	563103772	/nfs/dbraw/zinc/10/37/72/563103772.db2.gz	ZQOUNGYZNKXEFI-UINNIIOQSA-N	-3	0	440.350	5.751	1	0		IKAFRL
C[C@@H]1CC[C@]2(C)[C@H]3CC[C@@](C)(C(=O)[O-])[C@]3(C)CC[C@H]2[C@]1(C)Cc1cc(C(=O)[O-])ccc1O	ZINC000040976285	563115342	/nfs/dbraw/zinc/11/53/42/563115342.db2.gz	VEXFNNZBZUDQNY-PYWMRIOGSA-N	-2	0	442.596	5.993	1	0		IKAFRL
O=C([O-])c1ccccc1Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(Cl)s1	ZINC000053244021	563141470	/nfs/dbraw/zinc/14/14/70/563141470.db2.gz	NEHQWOQOBXQTPU-UHFFFAOYSA-N	-2	0	444.317	5.346	1	0		IKAFRL
O=C([O-])c1ccc(OCCCCCCCCCCCOc2ccc(C(=O)[O-])cc2)cc1	ZINC000078213056	563172843	/nfs/dbraw/zinc/17/28/43/563172843.db2.gz	IKNSNCGVPBJFHJ-UHFFFAOYSA-N	-2	0	428.525	6.052	1	0		IKAFRL
O=c1sc2ccccc2c([O-])c1C(c1ccccc1)c1c(=O)sc2ccccc2c1[O-]	ZINC000004017662	562940802	/nfs/dbraw/zinc/94/08/02/562940802.db2.gz	ZWLPVHFFVSQBJD-UHFFFAOYSA-N	-2	0	444.533	5.428	3	0	aggregator	IKAFRL
O=C([O-])CC[C@@H](CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]	ZINC000013519067	562991234	/nfs/dbraw/zinc/99/12/34/562991234.db2.gz	YPOHEPOKCFGNMF-OAQYLSRUSA-N	-2	0	448.584	6.058	1	0		IKAFRL
O=C([O-])CC[C@H](CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]	ZINC000013519070	562991250	/nfs/dbraw/zinc/99/12/50/562991250.db2.gz	YPOHEPOKCFGNMF-NRFANRHFSA-N	-2	0	448.584	6.058	1	0		IKAFRL
O=C([O-])/C(=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c21)c1ccc(C(F)(F)F)cc1	ZINC000013609244	562997708	/nfs/dbraw/zinc/99/77/08/562997708.db2.gz	UKEGXWUDMOQKGX-YRNVUSSQSA-N	-2	0	444.192	5.817	1	0		IKAFRL
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCO[C@@H](CO)COP(=O)([O-])[O-]	ZINC000014176264	563014337	/nfs/dbraw/zinc/01/43/37/563014337.db2.gz	MZEGZZYBVMOFSK-PYLLGFJESA-N	-2	0	444.549	5.619	1	0		IKAFRL
CCO[P@](=O)([O-])[C@H](CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)S(=O)(=O)[O-]	ZINC000027723990	563045919	/nfs/dbraw/zinc/04/59/19/563045919.db2.gz	OLICXTXFALHTLV-GBPSIXAASA-N	-2	0	436.551	6.012	1	0		IKAFRL
O=C([O-])c1ccc(NCCCCCCCCCCCNc2ccc(C(=O)[O-])cc2)cc1	ZINC000029216620	563076722	/nfs/dbraw/zinc/07/67/22/563076722.db2.gz	BXSKIVAMJOZKQM-UHFFFAOYSA-N	-2	0	426.557	6.118	1	0		IKAFRL
O=C([O-])c1ccc(NCCCCCCCCCCCSc2ccc(C(=O)[O-])cc2)cc1	ZINC000029219086	563076835	/nfs/dbraw/zinc/07/68/35/563076835.db2.gz	CYOGWQVCDGDMQJ-UHFFFAOYSA-N	-2	0	443.609	6.798	1	0		IKAFRL
O=C([O-])[C@@H]1[C@@H]2c3ccc(-c4cccc5ccccc54)cc3C(=O)c3ccccc3[C@@H]2[C@@H]1C(=O)[O-]	ZINC000004634254	562943425	/nfs/dbraw/zinc/94/34/25/562943425.db2.gz	IINURLQUSCGKMH-ROXDYWFKSA-N	-2	0	448.474	5.334	1	0		IKAFRL
O=C([O-])/C(=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c21)c1cccc2ccccc21	ZINC000013609237	562997699	/nfs/dbraw/zinc/99/76/99/562997699.db2.gz	UHGSMXSKVODWPC-XNTDXEJSSA-N	-2	0	426.255	5.951	1	0		IKAFRL
COC[P@](=O)([O-])[C@@H](CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[P@@](=O)([O-])O	ZINC000013742092	563003408	/nfs/dbraw/zinc/00/34/08/563003408.db2.gz	PLYWNJNFYQHMNE-UFKIFFLCSA-N	-2	0	436.466	5.954	1	0		IKAFRL
O=C([O-])c1ccc2cc(-c3ccc(C(=O)[O-])c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1	ZINC000013745063	563003804	/nfs/dbraw/zinc/00/38/04/563003804.db2.gz	LGNIFPJJXFUZER-UHFFFAOYSA-N	-2	0	426.512	6.371	1	0		IKAFRL
Cc1ccccc1[C@H](CCC(=O)[O-])Oc1cc(OCc2ccsc2)ccc1C(=O)[O-]	ZINC000013780330	563006412	/nfs/dbraw/zinc/00/64/12/563006412.db2.gz	RZMYRNXUXHABIC-FQEVSTJZSA-N	-2	0	426.490	5.319	1	0		IKAFRL
CCCCc1ncc(/C=C(\CCc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1	ZINC000013831932	563011205	/nfs/dbraw/zinc/01/12/05/563011205.db2.gz	CGVPQBDPUHZLIT-XMHGGMMESA-N	-2	0	438.549	5.135	1	0		IKAFRL
CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)[O-])c(C(F)(F)F)c1)C(=O)[O-]	ZINC000025978942	563027946	/nfs/dbraw/zinc/02/79/46/563027946.db2.gz	AYRSLTJAEIKDNI-UHFFFAOYSA-N	-2	0	434.451	5.245	1	0		IKAFRL
O=C([O-])CCc1cc(C(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCc1ccccc1	ZINC000026720233	563035632	/nfs/dbraw/zinc/03/56/32/563035632.db2.gz	GPMNUOBDPBBKJE-UHFFFAOYSA-N	-2	0	446.499	5.035	1	0		IKAFRL
CC(C)n1c(/C=C/[P@](=O)([O-])C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21	ZINC000026751124	563036583	/nfs/dbraw/zinc/03/65/83/563036583.db2.gz	VGMAQMNSFKRDER-DXRVJIQQSA-N	-2	0	445.427	5.105	1	0		IKAFRL
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@H](C(=O)[O-])[C@@]3(C)CCC(=O)[O-])C1(C)C	ZINC000027627440	563044734	/nfs/dbraw/zinc/04/47/34/563044734.db2.gz	NQBNUGUGXMEOJH-ZEIGHAOVSA-N	-2	0	436.589	5.143	1	0		IKAFRL
O=C([O-])c1ccc(NCCCCCCCCCCCOc2ccc(C(=O)[O-])cc2)cc1	ZINC000029216434	563076743	/nfs/dbraw/zinc/07/67/43/563076743.db2.gz	NRNGGWCIULJKAC-UHFFFAOYSA-N	-2	0	427.541	6.085	1	0		IKAFRL
O=C([O-])c1cc2nc(-c3ccc(OCc4ccccc4)cc3)c(C3CCCCC3)c(=O)n2[n-]1	ZINC000034820292	563088040	/nfs/dbraw/zinc/08/80/40/563088040.db2.gz	RRVTWOMEIOMLID-UHFFFAOYSA-N	-2	0	443.503	5.015	1	0		IKAFRL
CC(C)=CCC/C(C)=C/CC/C(=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-])C1CCCC1	ZINC000040662658	563105860	/nfs/dbraw/zinc/10/58/60/563105860.db2.gz	RYHLXSPNJYOJKL-WWDVWQGPSA-N	-3	0	436.422	5.802	1	0		IKAFRL
O=C([O-])/C=C/c1ccc(-c2nc(-c3ccc4oc5c(cccc5C(=O)[O-])c4c3)cs2)cc1	ZINC000064552919	563155793	/nfs/dbraw/zinc/15/57/93/563155793.db2.gz	KHXPSOZDSPHWJF-IZZDOVSWSA-N	-2	0	441.464	6.173	1	0		IKAFRL
O=C([O-])c1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)c1	ZINC000001491417	562922331	/nfs/dbraw/zinc/92/23/31/562922331.db2.gz	PKHBDCMHNSWKKS-UHFFFAOYSA-N	-2	0	430.243	5.309	1	0		IKAFRL
O=C([O-])CCS[C@@H](CC(=O)[O-])c1ccccc1CCCCCCCCc1ccccc1	ZINC000003784193	562937818	/nfs/dbraw/zinc/93/78/18/562937818.db2.gz	QTZPRMCKSZATQD-DEOSSOPVSA-N	-2	0	442.621	6.536	1	0		IKAFRL
COC[P@](=O)([O-])[C@H](CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[P@@](=O)([O-])O	ZINC000013742094	563003384	/nfs/dbraw/zinc/00/33/84/563003384.db2.gz	PLYWNJNFYQHMNE-WZMRZXBLSA-N	-2	0	436.466	5.954	1	0		IKAFRL
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCO[C@H](CO)COP(=O)([O-])[O-]	ZINC000013975115	563014105	/nfs/dbraw/zinc/01/41/05/563014105.db2.gz	MZEGZZYBVMOFSK-MDGVENSFSA-N	-2	0	444.549	5.619	1	0		IKAFRL
CCC[C@H](O)c1cc(OCCCC(C)(C)C(=O)[O-])ccc1OCCCC(C)(C)C(=O)[O-]	ZINC000025974935	563027881	/nfs/dbraw/zinc/02/78/81/563027881.db2.gz	QEXBXQJEDZRQAO-IBGZPJMESA-N	-2	0	438.561	5.060	1	0		IKAFRL
O=C([O-])CCSC(SCCC(=O)[O-])c1ccccc1OCCCC1CCCCC1	ZINC000029234267	563077004	/nfs/dbraw/zinc/07/70/04/563077004.db2.gz	FITIWWKKLYDKFT-UHFFFAOYSA-N	-2	0	440.627	5.840	1	0		IKAFRL
CC1=C(C[C@H](CC(=O)c2ccccc2)C(C(=O)[O-])C(=O)[O-])[C@@]2(C)CCCC(C)(C)[C@@H]2CC1	ZINC000029571995	563083033	/nfs/dbraw/zinc/08/30/33/563083033.db2.gz	ZYOKZHUAKFOOGA-JTPXSGRQSA-N	-2	0	440.580	5.994	1	0		IKAFRL
Cc1cc(S(=O)(=O)[N-]c2nc3ccccc3n2-c2ccccc2)c([S-])cc1Cl	ZINC000031897963	563083715	/nfs/dbraw/zinc/08/37/15/563083715.db2.gz	GXMBRHBPQJMPEM-UHFFFAOYSA-N	-2	0	429.954	5.077	1	0		IKAFRL
O=C([O-])c1cc2nc(-c3ccc(Oc4ccccc4)cc3)c(C3CCCCC3)c(=O)n2[n-]1	ZINC000034820306	563088034	/nfs/dbraw/zinc/08/80/34/563088034.db2.gz	YTMAZLPETJDMDZ-UHFFFAOYSA-N	-2	0	429.476	5.228	1	0		IKAFRL