smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C/OS(=O)(=O)[O-])cc3O2)cn1	ZINC000014884746	561740072	/nfs/dbraw/zinc/74/00/72/561740072.db2.gz	ITICFVKCYXSWTO-JFNAMPKPSA-N	-1	3	503.533	2.575	1	10		KFCFHM
CN(C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C/OS(=O)(=O)[O-])cc3O2)cn1	ZINC000014884748	561740054	/nfs/dbraw/zinc/74/00/54/561740054.db2.gz	ITICFVKCYXSWTO-UCQVOXAISA-N	-1	3	503.533	2.575	1	10		KFCFHM
CN(C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C/OS(=O)(=O)[O-])cc3O2)cn1	ZINC000014884750	561740024	/nfs/dbraw/zinc/74/00/24/561740024.db2.gz	ITICFVKCYXSWTO-JLKVXXDOSA-N	-1	3	503.533	2.575	1	10		KFCFHM
CN(C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C/OS(=O)(=O)[O-])cc3O2)cn1	ZINC000014884752	561740083	/nfs/dbraw/zinc/74/00/83/561740083.db2.gz	ITICFVKCYXSWTO-VYPDXDIHSA-N	-1	3	503.533	2.575	1	10		KFCFHM
COc1ccc(O)c(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)[O-])C(C)C)c1	ZINC000026824806	561821713	/nfs/dbraw/zinc/82/17/13/561821713.db2.gz	JQHVXZWCTZUNIZ-FIXSFTCYSA-N	-1	3	531.675	2.565	1	10		KFCFHM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]Cc1ccccc1[O-])C(C)C)C(=O)[O-]	ZINC000026830354	561822743	/nfs/dbraw/zinc/82/27/43/561822743.db2.gz	LERZFYOJPAUEQT-FUDKSRODSA-N	-1	3	501.649	2.556	1	10		KFCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](C)[C@@H](O)[C@@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1	ZINC000027104369	561839549	/nfs/dbraw/zinc/83/95/49/561839549.db2.gz	XFNXWYYVXKHXRR-FWOMZHQGSA-N	-1	3	720.684	2.541	1	10		KFCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](C)[C@@H](O)[C@@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1	ZINC000027104369	561839547	/nfs/dbraw/zinc/83/95/47/561839547.db2.gz	XFNXWYYVXKHXRR-FWOMZHQGSA-N	-1	3	720.684	2.541	1	10		KFCFHM
CC(C)NC(=O)OCCN(CCOC(=O)NC(C)C)Cc1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000029329340	562013648	/nfs/dbraw/zinc/01/36/48/562013648.db2.gz	LDAZARFHQZDCJN-UHFFFAOYSA-N	-1	3	527.574	2.944	1	10		KFCFHM
CN(C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C\OS(=O)(=O)[O-])cc3O2)cn1	ZINC000040394721	562074245	/nfs/dbraw/zinc/07/42/45/562074245.db2.gz	ITICFVKCYXSWTO-RGPJUQFWSA-N	-1	3	503.533	2.575	1	10		KFCFHM
CN(C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C\OS(=O)(=O)[O-])cc3O2)cn1	ZINC000040394722	562074256	/nfs/dbraw/zinc/07/42/56/562074256.db2.gz	ITICFVKCYXSWTO-ZGUCWBMNSA-N	-1	3	503.533	2.575	1	10		KFCFHM
CN(C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C\OS(=O)(=O)[O-])cc3O2)cn1	ZINC000040394723	562074162	/nfs/dbraw/zinc/07/41/62/562074162.db2.gz	ITICFVKCYXSWTO-MBSSQUBVSA-N	-1	3	503.533	2.575	1	10		KFCFHM
CN(C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C\OS(=O)(=O)[O-])cc3O2)cn1	ZINC000040394724	562074207	/nfs/dbraw/zinc/07/42/07/562074207.db2.gz	ITICFVKCYXSWTO-UNDOPJFXSA-N	-1	3	503.533	2.575	1	10		KFCFHM
CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C[NH2+]Cc1ccccc1[O-])CC(=O)[O-]	ZINC000049762261	562676502	/nfs/dbraw/zinc/67/65/02/562676502.db2.gz	AOPITLRPPVSGCD-SZJUTTIESA-N	-1	3	548.640	2.554	1	10		KFCFHM
CCCCCOC(=O)N1CO[C@H]2[C@@H]1C[C@H](O[C@H]1C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c31)C(=O)c1c(OC)cccc1C4=O)O[C@H]2C	ZINC000049780052	562681344	/nfs/dbraw/zinc/68/13/44/562681344.db2.gz	TTYGDXLEPHTYOD-FXZVPUJTSA-N	-1	3	669.680	2.667	1	10		KFCFHM
CCCCCOC(=O)N1CO[C@H]2[C@@H]1C[C@H](O[C@H]1C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c31)C(=O)c1c(OC)cccc1C4=O)O[C@H]2C	ZINC000049780052	562681343	/nfs/dbraw/zinc/68/13/43/562681343.db2.gz	TTYGDXLEPHTYOD-FXZVPUJTSA-N	-1	3	669.680	2.667	1	10		KFCFHM
CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc21	ZINC000049889536	562692218	/nfs/dbraw/zinc/69/22/18/562692218.db2.gz	LRADIIHTCSYDPC-OEYAVXKJSA-N	-1	3	628.539	2.663	1	10		KFCFHM
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc21	ZINC000049889537	562692194	/nfs/dbraw/zinc/69/21/94/562692194.db2.gz	LRADIIHTCSYDPC-ITDGEPDXSA-N	-1	3	628.539	2.663	1	10		KFCFHM
CCCCCC[C@H]1[C@H](O)O[C@H](C)[C@H](N[C@H](O)c2cccc(NC=O)c2[O-])[C@H](O)O[C@@H](C)[C@@H]1OC(=O)C(C)C	ZINC000058626687	562701132	/nfs/dbraw/zinc/70/11/32/562701132.db2.gz	FHVXNPRYXLUHOQ-MZTIHRCLSA-N	-1	3	540.654	2.525	1	10	in-vitro	KFCFHM
Cc1cc([O-])c2c(ccc3c2C(=O)c2cccc(O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](C)O4)c2C3=O)c1	ZINC000066080294	562710722	/nfs/dbraw/zinc/71/07/22/562710722.db2.gz	PALOVKKTEPSBNX-UXLRNTTNSA-N	-1	3	564.587	2.746	1	10	in-vitro	KFCFHM
Cn1c(=O)cc(N2CCCN(CC/C=C3/c4ccccc4CCc4ccc(CC(=O)[O-])cc43)CC2)n(C)c1=O	ZINC000071316463	562717938	/nfs/dbraw/zinc/71/79/38/562717938.db2.gz	QUPFMAXRMLKPQC-WMDMUMDLSA-N	-1	3	528.653	2.844	1	10		KFCFHM
Cn1c(=O)cc(N2CCCN(CC/C=C3/c4ccccc4CCc4ccc(C(=O)[O-])cc43)CC2)n(C)c1=O	ZINC000071329780	562719027	/nfs/dbraw/zinc/71/90/27/562719027.db2.gz	SPYSLLTXIWIQNL-MWYAZZEHSA-N	-1	3	514.626	2.915	1	10		KFCFHM
O=C1c2ccccc2C(=O)c2c([O-])c(O[C@H]3O[C@@H](C4(O)CCCCC4)[C@H](O)[C@@H](O)[C@@H]3O)c(Cc3ccccc3)cc21	ZINC000085593161	291771485	/nfs/dbraw/zinc/77/14/85/291771485.db2.gz	HUTOLQATDLNKLP-LJLJYUEBSA-N	-1	3	560.599	2.640	1	10	biogenic,in-vitro	KFCFHM
CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c([O-])c1C2=O	ZINC000085593281	291754836	/nfs/dbraw/zinc/75/48/36/291754836.db2.gz	FDTKWHQNQTZTJH-FASWILHJSA-N	-1	3	762.768	2.931	1	10	biogenic,in-vitro	KFCFHM
CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c([O-])c1C2=O	ZINC000085593384	291754829	/nfs/dbraw/zinc/75/48/29/291754829.db2.gz	ZDOJCUVQOYFHCY-JMNATZFESA-N	-1	3	614.603	2.920	1	10	biogenic,in-vitro	KFCFHM
CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c([O-])c1C2=O	ZINC000085593389	565149556	/nfs/dbraw/zinc/14/95/56/565149556.db2.gz	KHUUAJUNEDFWHY-JMNATZFESA-N	-1	3	616.619	2.587	1	10	biogenic,in-vitro	KFCFHM
CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c([O-])c1C2=O	ZINC000085593410	291755572	/nfs/dbraw/zinc/75/55/72/291755572.db2.gz	HOQGFUPJXYAETO-FJYLYAQMSA-N	-1	3	680.710	2.976	1	10	biogenic,in-vitro	KFCFHM
CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCCO)c([O-])c1C2=O	ZINC000085593432	565149454	/nfs/dbraw/zinc/14/94/54/565149454.db2.gz	XBXLWPLWTGPIRP-GZKAFDQSSA-N	-1	3	618.635	2.785	1	10	biogenic,in-vitro	KFCFHM
CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c([O-])c1C2=O	ZINC000085593445	291755522	/nfs/dbraw/zinc/75/55/22/291755522.db2.gz	SWBUQAKROPEXOF-CCFNXNHCSA-N	-1	3	560.555	2.778	1	10	biogenic,in-vitro	KFCFHM
O=C1N=C(NCCN2CCN(CCNC3=NC(=O)C(=Cc4ccc([O-])cc4)S3)CC2)SC1=CC=Cc1ccco1	ZINC000095560670	562763102	/nfs/dbraw/zinc/76/31/02/562763102.db2.gz	IBQMBJYUWVZYNE-JSXRQMLRSA-N	-1	3	578.720	2.979	1	10		KFCFHM
O=C1N=C(NCCN2CCN(CCNC3=NC(=O)C(=Cc4ccc5c(c4)OCO5)S3)CC2)SC1=Cc1ccc([O-])cc1	ZINC000095563030	562763876	/nfs/dbraw/zinc/76/38/76/562763876.db2.gz	BDUVGDDWGQJQAW-YFJQDTPYSA-N	-1	3	606.730	2.559	1	10		KFCFHM
O=C1N=C(NCCN2CCN(CCNC3=NC(=O)C(=Cc4ccc5n[nH]cc5c4)S3)CC2)SC1=Cc1ccc([O-])cc1	ZINC000095563410	562763967	/nfs/dbraw/zinc/76/39/67/562763967.db2.gz	SHEVGEINBAZOKU-YFJQDTPYSA-N	-1	3	602.746	2.706	1	10		KFCFHM
CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])[C@H](C)OC(=O)C(C)(C)O[C@@H](CC(C)C)OC1=O	ZINC000096923800	562802187	/nfs/dbraw/zinc/80/21/87/562802187.db2.gz	RSZGTGXIUHNWGE-RODAYXDMSA-N	-1	3	523.579	2.810	1	10		KFCFHM
CC[C@H](C)[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])[C@H](C)OC(=O)C(C)(C)O[C@@H](CC(C)C)OC1=O	ZINC000096923802	562802193	/nfs/dbraw/zinc/80/21/93/562802193.db2.gz	RSZGTGXIUHNWGE-QNVNORHNSA-N	-1	3	523.579	2.810	1	10		KFCFHM
COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1	ZINC000096933128	562803550	/nfs/dbraw/zinc/80/35/50/562803550.db2.gz	ZWWBVYDCGRRKMT-IJNBBERMSA-N	-1	3	546.836	2.650	1	10		KFCFHM
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc([O-])c(CN4C(=O)c5ccccc5C4=O)c2cc1C3	ZINC000103141317	562814463	/nfs/dbraw/zinc/81/44/63/562814463.db2.gz	WAVHJZLXDCCCCX-LJAQVGFWSA-N	-1	3	523.501	2.581	1	10		KFCFHM
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc([O-])c(CN4C(=O)C5=C(CCCC5)C4=O)c2cc1C3	ZINC000103141321	562814421	/nfs/dbraw/zinc/81/44/21/562814421.db2.gz	HWSPJWHPRGKXQK-LJAQVGFWSA-N	-1	3	527.533	2.525	1	10		KFCFHM
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1	ZINC000103150329	562814501	/nfs/dbraw/zinc/81/45/01/562814501.db2.gz	ZWWBVYDCGRRKMT-RTITVAEXSA-N	-1	3	546.836	2.650	1	10		KFCFHM
CC(=O)Oc1c2ccccc2c([O-])c2c1CCC[C@H]2n1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=N	ZINC000105500185	562825323	/nfs/dbraw/zinc/82/53/23/562825323.db2.gz	KHYITYJFSHBBLR-OQTLFWDSSA-N	-1	3	561.595	2.832	1	10		KFCFHM
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cc(O)c([O-])c(O)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	ZINC000169338944	562860344	/nfs/dbraw/zinc/86/03/44/562860344.db2.gz	PRQVEKFDZDCBMA-XKXDIVCFSA-N	-1	3	551.504	2.661	1	10		KFCFHM
CC[C@H](C)[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])[C@H](C)OC(=O)C(C)(C)O[C@H](CC(C)C)OC1=O	ZINC000299845211	562889433	/nfs/dbraw/zinc/88/94/33/562889433.db2.gz	RSZGTGXIUHNWGE-YWNXVRHISA-N	-1	3	523.579	2.810	1	10		KFCFHM
[O-]c1c(CN2CCOCC2)cc2c(c1CN1CCOCC1)OCC(c1ccc(O)c(CN3CCOCC3)c1)=C2	ZINC000473153123	562901909	/nfs/dbraw/zinc/90/19/09/562901909.db2.gz	YXTJEEVXJXQDRC-UHFFFAOYSA-N	-1	3	537.657	2.527	1	10		KFCFHM