smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([O-])c(C(=O)/C=C\c2ccoc2C(=O)[O-])c1	ZINC000832953693	601826057	/nfs/dbraw/zinc/82/60/57/601826057.db2.gz	YTTNMGCLLTZJGC-HYXAFXHYSA-N	-2	1	272.256	2.888	20	30		CFEDML
O=C([O-])c1ccc(N=NCc2cccc([O-])c2Cl)nc1	ZINC000814890308	632151019	/nfs/dbraw/zinc/15/10/19/632151019.db2.gz	KTOLWVFONXJPLG-UHFFFAOYSA-N	-2	1	291.694	2.585	20	30		CFEDML
O=C(/C=C/c1ccc([N+](=O)[O-])c([O-])c1)c1ccc([O-])cc1	ZINC000129507342	645241129	/nfs/dbraw/zinc/24/11/29/645241129.db2.gz	GINNFIRKVOBCLJ-KRXBUXKQSA-N	-2	1	285.255	2.902	20	30		CFEDML
O=C([O-])c1ccc(/C=C2\Cc3cc([O-])ccc3C2=O)cc1	ZINC000588534987	770950805	/nfs/dbraw/zinc/95/08/05/770950805.db2.gz	HOHHINICBYAWNN-NTUHNPAUSA-N	-2	1	280.279	2.913	20	30		CFEDML
C#Cc1cccc(NC(=O)c2ccc(NC(=O)[O-])cc2[O-])c1	ZINC000738471743	574077246	/nfs/dbraw/zinc/07/72/46/574077246.db2.gz	YZQCTXQVIQBPCM-UHFFFAOYSA-N	-2	1	296.282	2.716	20	30		CFEDML
O=C([O-])c1csc(/C=C\C(=O)c2cc(O)ccc2[O-])c1	ZINC000782206219	628614248	/nfs/dbraw/zinc/61/42/48/628614248.db2.gz	IWCVOCYKXPQHOF-RQOWECAXSA-N	-2	1	290.296	2.754	20	30		CFEDML
O=C([O-])c1ccc(/C=C2\CCc3cc([O-])ccc3C2=O)o1	ZINC000740123843	574237588	/nfs/dbraw/zinc/23/75/88/574237588.db2.gz	OZBVMCQLVQBTDH-CSKARUKUSA-N	-2	1	284.267	2.896	20	30		CFEDML
O=C([O-])c1cccc(/C=C/C(=O)c2ccc([O-])cc2)c1	ZINC000060078859	623117122	/nfs/dbraw/zinc/11/71/22/623117122.db2.gz	JMAZIJYBOSJVNT-RUDMXATFSA-N	-2	1	268.268	2.987	20	30		CFEDML
O=C([O-])COc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1	ZINC000916134795	624224422	/nfs/dbraw/zinc/22/44/22/624224422.db2.gz	DGDJNFWEFJOIHQ-KMKOMSMNSA-N	-2	1	298.294	2.752	20	30		CFEDML
O=C([O-])c1csc(/C=C2/Cc3cc([O-])ccc3C2=O)c1	ZINC000782208346	628614706	/nfs/dbraw/zinc/61/47/06/628614706.db2.gz	YHIJQEZKWGVWPJ-UITAMQMPSA-N	-2	1	286.308	2.974	20	30		CFEDML
Cc1ccc([O-])c(C(=O)/C=C\c2ccc(C(=O)[O-])o2)c1	ZINC000832953680	601826090	/nfs/dbraw/zinc/82/60/90/601826090.db2.gz	YJRCCPXEOZMUSZ-UTCJRWHESA-N	-2	1	272.256	2.888	20	30		CFEDML
O=C([O-])c1csc(/C=C2\Cc3cc([O-])ccc3C2=O)c1	ZINC000782208347	628614781	/nfs/dbraw/zinc/61/47/81/628614781.db2.gz	YHIJQEZKWGVWPJ-WEVVVXLNSA-N	-2	1	286.308	2.974	20	30		CFEDML
O=C([O-])c1ccc(/C=C2\CCc3cc([O-])ccc3C2=O)[nH]1	ZINC000833312891	601446046	/nfs/dbraw/zinc/44/60/46/601446046.db2.gz	ZGROTTNISKPADB-JXMROGBWSA-N	-2	1	283.283	2.631	20	30		CFEDML
COc1ccc([O-])c(C(=O)/C=C/c2ccoc2C(=O)[O-])c1	ZINC000832419600	601825380	/nfs/dbraw/zinc/82/53/80/601825380.db2.gz	QNZNTMAFBSJMMB-DUXPYHPUSA-N	-2	1	288.255	2.588	20	30		CFEDML
COc1ccc([O-])c(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)c1	ZINC000038609375	601825450	/nfs/dbraw/zinc/82/54/50/601825450.db2.gz	BYMGJBAITWGMAJ-XBXARRHUSA-N	-2	1	298.294	2.995	20	30		CFEDML
O=C1c2ccc([O-])cc2O/C1=C\c1cc(F)c([O-])c(F)c1	ZINC000175323072	329164940	/nfs/dbraw/zinc/16/49/40/329164940.db2.gz	CKPLNESESFIIQX-ACAGNQJTSA-N	-2	1	290.221	2.992	20	30		CFEDML
O=C([O-])c1cc(/C=C\C(=O)c2ccc([O-])cc2)ccc1O	ZINC000198795321	618973186	/nfs/dbraw/zinc/97/31/86/618973186.db2.gz	AJNOWISYVUNSPB-XFSBKJJWSA-N	-2	1	284.267	2.692	20	30		CFEDML
O=C(/C=C\c1ccc([N+](=O)[O-])c([O-])c1)c1ccc([O-])cc1	ZINC000220385812	647117502	/nfs/dbraw/zinc/11/75/02/647117502.db2.gz	GINNFIRKVOBCLJ-WAPJZHGLSA-N	-2	1	285.255	2.902	20	30		CFEDML
O=C([O-])c1cc(/C=C2\CCc3cc([O-])ccc3C2=O)c[nH]1	ZINC000833298468	601793537	/nfs/dbraw/zinc/79/35/37/601793537.db2.gz	VSDACIFHHNEBHP-VZUCSPMQSA-N	-2	1	283.283	2.631	20	30		CFEDML
O=C1c2ccc([O-])cc2C/C1=C\c1ccc([O-])c([N+](=O)[O-])c1	ZINC000187224118	626481505	/nfs/dbraw/zinc/48/15/05/626481505.db2.gz	PKVZTYRXQAWRKY-VZUCSPMQSA-N	-2	1	297.266	2.828	20	30		CFEDML
O=C([O-])c1csc(/C=C/C(=O)c2cc(O)ccc2[O-])c1	ZINC000782206218	628614380	/nfs/dbraw/zinc/61/43/80/628614380.db2.gz	IWCVOCYKXPQHOF-DUXPYHPUSA-N	-2	1	290.296	2.754	20	30		CFEDML
O=C([O-])c1cccc(/C=C2/Oc3cc([O-])ccc3C2=O)c1	ZINC000158300996	650223874	/nfs/dbraw/zinc/22/38/74/650223874.db2.gz	JEHMGYNWHYVUFO-VGOFMYFVSA-N	-2	1	282.251	2.707	20	30		CFEDML
N#Cc1ccc(C(=O)[O-])nc1/C=C/c1cc([O-])cc(F)c1	ZINC000184756061	268048953	/nfs/dbraw/zinc/04/89/53/268048953.db2.gz	IKAGISHQYZXCTH-HNQUOIGGSA-N	-2	1	284.246	2.667	20	30		CFEDML
O=C([O-])c1ccc(NN=Cc2cccc(F)c2[O-])cc1	ZINC000755454381	574162984	/nfs/dbraw/zinc/16/29/84/574162984.db2.gz	FLABKVGTAAFXGS-UHFFFAOYSA-N	-2	1	274.251	2.676	20	30		CFEDML
O=C1c2ccc([O-])cc2C/C1=C\c1ccc([N+](=O)[O-])c([O-])c1	ZINC000187229513	618274907	/nfs/dbraw/zinc/27/49/07/618274907.db2.gz	RTQUSSKDZWCSLD-VZUCSPMQSA-N	-2	1	297.266	2.828	20	30		CFEDML
O=C([O-])c1cc(/C=C2\Cc3cc([O-])ccc3C2=O)ccc1O	ZINC000809157628	631091407	/nfs/dbraw/zinc/09/14/07/631091407.db2.gz	RDQVUFWHKCXXQP-VZUCSPMQSA-N	-2	1	296.278	2.618	20	30		CFEDML
O=C([O-])c1ccc(-c2ccccc2C=N[O-])c(F)c1	ZINC001239275030	779498717	/nfs/dbraw/zinc/49/87/17/779498717.db2.gz	KHADCMKYFKUZES-UHFFFAOYSA-N	-2	1	259.236	2.999	20	30		CFEDML
Cc1ccc([O-])c(C(=O)/C=C/c2ccc(C(=O)[O-])o2)c1	ZINC000832953681	601826002	/nfs/dbraw/zinc/82/60/02/601826002.db2.gz	YJRCCPXEOZMUSZ-ZZXKWVIFSA-N	-2	1	272.256	2.888	20	30		CFEDML
Cc1ccc([O-])c(C(=O)/C=C\c2c[nH]c(C(=O)[O-])c2)c1	ZINC000832952943	601826119	/nfs/dbraw/zinc/82/61/19/601826119.db2.gz	HVWSALLRUZHZCJ-HYXAFXHYSA-N	-2	1	271.272	2.623	20	30		CFEDML
O=C([O-])c1ccccc1NN=Cc1cccc(F)c1[O-]	ZINC000755602173	574171074	/nfs/dbraw/zinc/17/10/74/574171074.db2.gz	UBFDUEKZHZEREW-UHFFFAOYSA-N	-2	1	274.251	2.676	20	30		CFEDML
O=C([O-])c1cccc(/C=C2\Oc3cc([O-])ccc3C2=O)c1	ZINC000168394389	623092192	/nfs/dbraw/zinc/09/21/92/623092192.db2.gz	JEHMGYNWHYVUFO-AUWJEWJLSA-N	-2	1	282.251	2.707	20	30		CFEDML
O=C1c2ccc([O-])cc2O/C1=C\c1ccc([O-])c([N+](=O)[O-])c1	ZINC000002888486	630092712	/nfs/dbraw/zinc/09/27/12/630092712.db2.gz	VXXYXZZVKUPRSD-NSIKDUERSA-N	-2	1	299.238	2.622	20	30		CFEDML
O=C1c2ccc([O-])cc2C/C1=C/c1ccc([N+](=O)[O-])c([O-])c1	ZINC000588535230	770951074	/nfs/dbraw/zinc/95/10/74/770951074.db2.gz	RTQUSSKDZWCSLD-WZUFQYTHSA-N	-2	1	297.266	2.828	20	30		CFEDML
Cc1ccc([O-])c(C(=O)/C=C/c2ccoc2C(=O)[O-])c1	ZINC000832953692	601825915	/nfs/dbraw/zinc/82/59/15/601825915.db2.gz	YTTNMGCLLTZJGC-HWKANZROSA-N	-2	1	272.256	2.888	20	30		CFEDML
CC(C)(C)n1cc(C(=O)[O-])c(-c2ccc([O-])cc2C#N)n1	ZINC000901036006	620744780	/nfs/dbraw/zinc/74/47/80/620744780.db2.gz	ZSPVREKEAKAKKB-UHFFFAOYSA-N	-2	1	285.303	2.581	20	30		CFEDML
O=C([O-])c1ccc(N=NCc2cccc(Cl)c2[O-])nc1	ZINC000763369251	626983573	/nfs/dbraw/zinc/98/35/73/626983573.db2.gz	UNMNYFBQKLXQSR-UHFFFAOYSA-N	-2	1	291.694	2.585	20	30		CFEDML
O=C([O-])c1cccc(/C=C2/Cc3cc([O-])ccc3C2=O)c1	ZINC000780187995	628437858	/nfs/dbraw/zinc/43/78/58/628437858.db2.gz	JBXCMHFFBSYPIO-QPEQYQDCSA-N	-2	1	280.279	2.913	20	30		CFEDML
O=C([O-])c1cccc(/C=C/C(=O)c2cc(O)ccc2[O-])c1	ZINC000126466487	643234647	/nfs/dbraw/zinc/23/46/47/643234647.db2.gz	CALZHBJTSDVYCR-GQCTYLIASA-N	-2	1	284.267	2.692	20	30		CFEDML
COc1ccc([O-])c(C(=O)/C=C\c2ccoc2C(=O)[O-])c1	ZINC000832419601	601825677	/nfs/dbraw/zinc/82/56/77/601825677.db2.gz	QNZNTMAFBSJMMB-RQOWECAXSA-N	-2	1	288.255	2.588	20	30		CFEDML
Cc1cc(=O)[n-]c(N=NC(C)CCCCCCC(=O)[O-])n1	ZINC000814681633	632106971	/nfs/dbraw/zinc/10/69/71/632106971.db2.gz	VQXBWMCTKSPMHE-UHFFFAOYSA-N	-2	1	294.355	2.704	20	30		CFEDML
C=CC1CCN(C(=O)c2ccc(NC(=O)[O-])cc2[O-])CC1	ZINC000738489825	574171678	/nfs/dbraw/zinc/17/16/78/574171678.db2.gz	ZUBWXAVQWCYYIL-UHFFFAOYSA-N	-2	1	290.319	2.520	20	30		CFEDML
O=C([O-])c1ccc(/C=C2/Oc3cc([O-])ccc3C2=O)cc1	ZINC000000149780	600316649	/nfs/dbraw/zinc/31/66/49/600316649.db2.gz	ITXOBXSGTZJLAO-VGOFMYFVSA-N	-2	1	282.251	2.707	20	30		CFEDML
O=C([O-])c1cc(/C=C2/CCc3cc([O-])ccc3C2=O)c[nH]1	ZINC000833298469	601793425	/nfs/dbraw/zinc/79/34/25/601793425.db2.gz	VSDACIFHHNEBHP-WZUFQYTHSA-N	-2	1	283.283	2.631	20	30		CFEDML
COc1ccc([O-])c(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)c1	ZINC000221962925	601825385	/nfs/dbraw/zinc/82/53/85/601825385.db2.gz	BYMGJBAITWGMAJ-YWEYNIOJSA-N	-2	1	298.294	2.995	20	30		CFEDML
C=CCCCN(C)C(=O)c1ccc(NC(=O)[O-])cc1[O-]	ZINC000738492926	574095288	/nfs/dbraw/zinc/09/52/88/574095288.db2.gz	IPCVPJOKLNIAOM-UHFFFAOYSA-N	-2	1	278.308	2.520	20	30		CFEDML
C[C@H](Oc1ccc([O-])c(C#N)c1C#N)C1=CC=C[CH]1	ZINC001227617911	776246789	/nfs/dbraw/zinc/24/67/89/776246789.db2.gz	JEVXIOWSRDADKH-JTQLQIEISA-N	-2	1	251.265	2.603	20	30		CFEDML
O=C([O-])c1ccc(-c2ccccc2C=N[O-])cc1F	ZINC001241187124	780692512	/nfs/dbraw/zinc/69/25/12/780692512.db2.gz	MNFHDUDXGKFABP-UHFFFAOYSA-N	-2	1	259.236	2.999	20	30		CFEDML
N#Cc1cc([O-])cc(C(=O)Nc2cccc(Cl)c2[O-])c1	ZINC000616032716	352276015	/nfs/dbraw/zinc/27/60/15/352276015.db2.gz	RSLNDIQRNNPAHN-UHFFFAOYSA-N	-2	1	288.690	2.875	20	30		CFEDML
O=C([O-])c1ccc(/C=C/C(=O)c2cc(O)ccc2[O-])cc1	ZINC000757467254	601825723	/nfs/dbraw/zinc/82/57/23/601825723.db2.gz	CAPPQXHJQFIYCZ-XVNBXDOJSA-N	-2	1	284.267	2.692	20	30		CFEDML
O=C1c2ccc([O-])cc2O/C1=C/c1cc(F)c([O-])c(F)c1	ZINC000255368558	617675988	/nfs/dbraw/zinc/67/59/88/617675988.db2.gz	CKPLNESESFIIQX-WLRTZDKTSA-N	-2	1	290.221	2.992	20	30		CFEDML
Cc1ccc(NC(=O)c2ccc(C#N)c(O)c2)c(O)c1	ZINC000188219250	393562660	/nfs/dbraw/zinc/56/26/60/393562660.db2.gz	VZULQGQQZOLUAI-UHFFFAOYSA-N	-2	1	268.272	2.530	20	30		CFEDML
COc1ccc([O-])c(C(=O)/C=C\c2ccc(C(=O)[O-])o2)c1	ZINC000832419593	601825744	/nfs/dbraw/zinc/82/57/44/601825744.db2.gz	QEQIFJKSJOPIJY-DJWKRKHSSA-N	-2	1	288.255	2.588	20	30		CFEDML
Cc1ccc([O-])c(C(=O)/C=C/c2c[nH]c(C(=O)[O-])c2)c1	ZINC000832952941	601826066	/nfs/dbraw/zinc/82/60/66/601826066.db2.gz	HVWSALLRUZHZCJ-HWKANZROSA-N	-2	1	271.272	2.623	20	30		CFEDML
O=C([O-])c1cccc(NN=Cc2cccc(F)c2[O-])c1	ZINC000755465607	574163776	/nfs/dbraw/zinc/16/37/76/574163776.db2.gz	NUBPKAJEGMCPSZ-UHFFFAOYSA-N	-2	1	274.251	2.676	20	30		CFEDML
O=C([O-])COc1cccc(/C=C\C(=O)c2ccc([O-])cc2)c1	ZINC000733205336	574210968	/nfs/dbraw/zinc/21/09/68/574210968.db2.gz	RULXPYBQYJXTKM-WTKPLQERSA-N	-2	1	298.294	2.752	20	30		CFEDML
N#Cc1cccc(NC(=O)c2ccc(NC(=O)[O-])cc2[O-])c1	ZINC000833975381	605625818	/nfs/dbraw/zinc/62/58/18/605625818.db2.gz	AVHRSDYAEVLMLA-UHFFFAOYSA-N	-2	1	297.270	2.606	20	30		CFEDML
O=C([O-])c1cc(/C=C/C(=O)c2ccc([O-])cc2)ccc1O	ZINC000034156604	624627071	/nfs/dbraw/zinc/62/70/71/624627071.db2.gz	AJNOWISYVUNSPB-LREOWRDNSA-N	-2	1	284.267	2.692	20	30		CFEDML
O=C([O-])c1ccc(/C=C2/Cc3cc([O-])ccc3C2=O)cc1	ZINC000187223976	626481495	/nfs/dbraw/zinc/48/14/95/626481495.db2.gz	HOHHINICBYAWNN-QPEQYQDCSA-N	-2	1	280.279	2.913	20	30		CFEDML
O=C([O-])c1cccc(/C=C2\Cc3cc([O-])ccc3C2=O)c1	ZINC000780187994	628438145	/nfs/dbraw/zinc/43/81/45/628438145.db2.gz	JBXCMHFFBSYPIO-NTUHNPAUSA-N	-2	1	280.279	2.913	20	30		CFEDML
O=C1c2ccc([O-])cc2O/C1=C\c1ccc([N+](=O)[O-])c([O-])c1	ZINC000129534909	329618583	/nfs/dbraw/zinc/61/85/83/329618583.db2.gz	FPCQSDYPOXGHSA-NSIKDUERSA-N	-2	1	299.238	2.622	20	30		CFEDML
O=C([O-])c1ccc(/C=C\C(=O)c2cc(O)ccc2[O-])cc1	ZINC000757467223	601825727	/nfs/dbraw/zinc/82/57/27/601825727.db2.gz	CAPPQXHJQFIYCZ-CLTKARDFSA-N	-2	1	284.267	2.692	20	30		CFEDML
Cc1ccc([O-])c(C(=O)/C=C/c2ccc(C(=O)[O-])[nH]2)c1	ZINC000832952709	601825922	/nfs/dbraw/zinc/82/59/22/601825922.db2.gz	ACLCERJIZKLADK-QPJJXVBHSA-N	-2	1	271.272	2.623	20	30		CFEDML
COc1ccc([O-])c(C(=O)/C=C/c2cccc(C(=O)[O-])c2)c1	ZINC000126467255	643235510	/nfs/dbraw/zinc/23/55/10/643235510.db2.gz	PSRAJHIDVQIQLB-FNORWQNLSA-N	-2	1	298.294	2.995	20	30		CFEDML
CC(C)(C)n1cc(C(=O)[O-])c(-c2ccc([O-])c(C#N)c2)n1	ZINC000584421737	383101497	/nfs/dbraw/zinc/10/14/97/383101497.db2.gz	BSLJQSJEZVWOQK-UHFFFAOYSA-N	-2	1	285.303	2.581	20	30		CFEDML
O=C([O-])c1ccc(/C=C2/CCc3cc([O-])ccc3C2=O)o1	ZINC000740123844	574237682	/nfs/dbraw/zinc/23/76/82/574237682.db2.gz	OZBVMCQLVQBTDH-NTMALXAHSA-N	-2	1	284.267	2.896	20	30		CFEDML
Cc1ccc([O-])c(C(=O)/C=C\c2ccc(C(=O)[O-])[nH]2)c1	ZINC000832952708	601826125	/nfs/dbraw/zinc/82/61/25/601826125.db2.gz	ACLCERJIZKLADK-DAXSKMNVSA-N	-2	1	271.272	2.623	20	30		CFEDML
C=CCN(C(=O)c1ccc(NC(=O)[O-])cc1[O-])C(C)C	ZINC000833788413	605645949	/nfs/dbraw/zinc/64/59/49/605645949.db2.gz	YMHLABAQTLPJKD-UHFFFAOYSA-N	-2	1	278.308	2.519	20	30		CFEDML
O=C([O-])c1cccc(-c2ccccc2C=N[O-])c1F	ZINC001242381554	781449992	/nfs/dbraw/zinc/44/99/92/781449992.db2.gz	DRQVTYUEIUUWDS-UHFFFAOYSA-N	-2	1	259.236	2.999	20	30		CFEDML
N#Cc1ccc(C(=O)[O-])nc1/C=C\c1ccc([O-])c(F)c1	ZINC000436528166	240459008	/nfs/dbraw/zinc/45/90/08/240459008.db2.gz	GNLVGARZTOBNHH-RJRFIUFISA-N	-2	1	284.246	2.667	20	30		CFEDML
O=C([O-])c1csc(/C=C2\Oc3cc([O-])ccc3C2=O)c1	ZINC000765825532	627159868	/nfs/dbraw/zinc/15/98/68/627159868.db2.gz	POIFRMZFXWNFNY-XGICHPGQSA-N	-2	1	288.280	2.768	20	30		CFEDML
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