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-])CCCN1C(=O)/C(=C\C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)SC1=S	ZINC000006015776	527585029	/nfs/dbraw/zinc/58/50/29/527585029.db2.gz	PRRVBBSFELMYKY-NXZHAISVSA-N	-2	0	460.580	2.204	40	10		JECBRL
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2I)cc1	ZINC000009311384	555087731	/nfs/dbraw/zinc/08/77/31/555087731.db2.gz	ZVFAJXOZKANTCD-UHFFFAOYSA-N	-2	0	492.225	2.318	40	10		JECBRL
C[C@H](CCN1c2ccccc2S/C1=C1/SC(=S)N(CC(=O)[O-])C1=O)S(=O)(=O)[O-]	ZINC000079565016	569707738	/nfs/dbraw/zinc/70/77/38/569707738.db2.gz	LFURIYIBNYWXSS-FHGZOZNJSA-N	-2	0	460.580	2.379	40	10		JECBRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(C(=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000104219183	569843287	/nfs/dbraw/zinc/84/32/87/569843287.db2.gz	JLNYJNUKSALTHI-XZSMOWGESA-N	-3	0	451.395	2.309	40	10		JECBRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000408692809	570015631	/nfs/dbraw/zinc/01/56/31/570015631.db2.gz	VYRFQESBIMJDKO-WUXMJOGZSA-N	-2	0	467.272	2.326	40	10		JECBRL
CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1-c1c(C(=O)OCC)[n-]n(-c2ccccc2)c1=O	ZINC000016682589	520545778	/nfs/dbraw/zinc/54/57/78/520545778.db2.gz	CBZGUKSAQGLGJO-QZTJIDSGSA-N	-2	0	462.462	2.151	40	10		JECBRL
Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c(=O)[n-]c2=S)cc1C	ZINC000103849099	569838407	/nfs/dbraw/zinc/83/84/07/569838407.db2.gz	IGFGILVKNVKGIS-RNIVLKNTSA-N	-2	0	480.477	2.016	40	10		JECBRL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C2=O)cc1	ZINC000409053943	570110869	/nfs/dbraw/zinc/11/08/69/570110869.db2.gz	DWFAJWQZDHZKTR-RIYZIHGNSA-N	-2	0	458.810	2.256	40	10		JECBRL
CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/[C@H]2c3ccccc3N(CC(=O)[O-])C2=O)SC1=S	ZINC000008820699	525520289	/nfs/dbraw/zinc/52/02/89/525520289.db2.gz	ORLYRMAILAYKEE-MAPNBPQOSA-N	-2	0	466.562	2.152	40	10		JECBRL
CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/[C@@H]2c3ccccc3N(CC(=O)[O-])C2=O)SC1=S	ZINC000020227425	555718048	/nfs/dbraw/zinc/71/80/48/555718048.db2.gz	ORLYRMAILAYKEE-NIAXFYKXSA-N	-2	0	466.562	2.152	40	10		JECBRL
Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000104204037	569842940	/nfs/dbraw/zinc/84/29/40/569842940.db2.gz	KBLWUZOOAKHEOO-QDVZYSMTSA-N	-2	0	464.467	2.183	40	10		JECBRL
O=C([O-])COc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-]	ZINC000034688679	569645641	/nfs/dbraw/zinc/64/56/41/569645641.db2.gz	YFUNZZVOZOYMND-QPEQYQDCSA-N	-2	0	462.212	2.282	40	10		JECBRL
O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000408954781	570084712	/nfs/dbraw/zinc/08/47/12/570084712.db2.gz	SLSKKOFEGFNJKI-AWNIVKPZSA-N	-2	0	489.234	2.308	40	10		JECBRL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1	ZINC000409054433	570111180	/nfs/dbraw/zinc/11/11/80/570111180.db2.gz	GAXCCPDGBFNTFG-VGOFMYFVSA-N	-2	0	460.826	2.487	40	10		JECBRL
Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)ccc1N1CCOCC1	ZINC000409196192	570163623	/nfs/dbraw/zinc/16/36/23/570163623.db2.gz	XMZFZLSUHBIGPH-QGOAFFKASA-N	-2	0	451.504	2.361	40	10		JECBRL
COc1ccc(N2C(=O)/C(=C/c3cccc(OC)c3O[C@H](C)C(=O)[O-])C(=O)[N-]C2=S)cc1	ZINC000409251249	570185908	/nfs/dbraw/zinc/18/59/08/570185908.db2.gz	UGOJIRXEBGOIGI-PILJQMSFSA-N	-2	0	456.476	2.387	40	10		JECBRL
Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)c(=O)[n-]c2=S)cc1C	ZINC000408855103	570056336	/nfs/dbraw/zinc/05/63/36/570056336.db2.gz	BYEZPDPYOLZVPB-ZYNFKGNASA-N	-2	0	490.541	2.494	40	10		JECBRL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3OCC(=O)[O-])C2=O)cc1	ZINC000409039741	570107200	/nfs/dbraw/zinc/10/72/00/570107200.db2.gz	DGAJMSCCNRQYSV-OQLLNIDSSA-N	-2	0	458.810	2.256	40	10		JECBRL
COC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21	ZINC000409194188	570162982	/nfs/dbraw/zinc/16/29/82/570162982.db2.gz	ODSOFXVZUXFZSK-LICLKQGHSA-N	-2	0	463.471	2.344	40	10		JECBRL
O=C([O-])c1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000017991274	556274753	/nfs/dbraw/zinc/27/47/53/556274753.db2.gz	KPIQXPLWZCDIHI-ZCXUNETKSA-N	-4	0	468.425	2.185	40	10	in-vitro	JECBRL
CCn1c(=O)c(C=C2C(=O)NN=C2c2c([O-])c3ccccc3n(C)c2=O)c([O-])c2ccccc21	ZINC000100192786	569755080	/nfs/dbraw/zinc/75/50/80/569755080.db2.gz	JOBHPLMOYSAYCG-QINSGFPZSA-N	-2	0	456.458	2.202	40	10		JECBRL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000409048345	570109316	/nfs/dbraw/zinc/10/93/16/570109316.db2.gz	SQGNXGMCNHMVNM-YBEGLDIGSA-N	-2	0	468.418	2.002	40	10		JECBRL
C[C@@H](CCN1c2ccccc2S/C1=C1\SC(=S)N(CC(=O)[O-])C1=O)S(=O)(=O)[O-]	ZINC000079565012	569707762	/nfs/dbraw/zinc/70/77/62/569707762.db2.gz	LFURIYIBNYWXSS-BFBVWJMCSA-N	-2	0	460.580	2.379	40	10		JECBRL
Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)c(=O)[n-]c2=S)cc1C	ZINC000408855100	570056313	/nfs/dbraw/zinc/05/63/13/570056313.db2.gz	BYEZPDPYOLZVPB-LOHYDARVSA-N	-2	0	490.541	2.494	40	10		JECBRL
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c([O-])c([N+](=O)[O-])c1	ZINC000408956035	570085025	/nfs/dbraw/zinc/08/50/25/570085025.db2.gz	VSEPHIHOSZNMTL-XCVCLJGOSA-N	-2	0	476.195	2.458	40	10		JECBRL
Cc1[n-]n(C(=O)c2ccccn2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000104237423	569843804	/nfs/dbraw/zinc/84/38/04/569843804.db2.gz	VOQYZWTZCQQUPX-BGQJIPHFSA-N	-2	0	464.467	2.183	40	10		JECBRL
O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1I	ZINC000408692203	570015269	/nfs/dbraw/zinc/01/52/69/570015269.db2.gz	GYQXQIUGKLASOX-KPKJPENVSA-N	-2	0	484.246	2.159	40	10		JECBRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000408692485	570015484	/nfs/dbraw/zinc/01/54/84/570015484.db2.gz	NLKDXFLNMHRHFZ-WUXMJOGZSA-N	-2	0	467.272	2.326	40	10		JECBRL
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000408994335	570095106	/nfs/dbraw/zinc/09/51/06/570095106.db2.gz	YOIPRFJQUQNBKL-MHWRWJLKSA-N	-2	0	456.476	2.389	40	10		JECBRL
O=C([O-])COc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1I	ZINC000035167390	569677057	/nfs/dbraw/zinc/67/70/57/569677057.db2.gz	POCWLVDAJAHHAC-JYRVWZFOSA-N	-2	0	464.215	2.216	40	10		JECBRL
O=C([O-])COc1c(Br)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000035213075	569678381	/nfs/dbraw/zinc/67/83/81/569678381.db2.gz	YIZVKYAVQUTGBX-SDQBBNPISA-N	-2	0	462.212	2.282	40	10		JECBRL
Cc1[n-]n(C(=O)c2ccccn2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000104237427	569843824	/nfs/dbraw/zinc/84/38/24/569843824.db2.gz	VOQYZWTZCQQUPX-OIUDPUMTSA-N	-2	0	464.467	2.183	40	10		JECBRL
CCOc1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])C(=O)[N-]C2=S)c1	ZINC000408741548	570032321	/nfs/dbraw/zinc/03/23/21/570032321.db2.gz	MRYRLSIFOCRJQN-AUWJEWJLSA-N	-2	0	458.408	2.439	40	10		JECBRL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OC)c3O[C@H](C)C(=O)[O-])C2=O)c(OC)c1	ZINC000409230680	570177678	/nfs/dbraw/zinc/17/76/78/570177678.db2.gz	FIQNAFNNGATIPY-JXCQQFQQSA-N	-2	0	470.434	2.231	40	10		JECBRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000409048704	570109331	/nfs/dbraw/zinc/10/93/31/570109331.db2.gz	UREYPWQFYWKFTI-AWNIVKPZSA-N	-2	0	491.250	2.293	40	10		JECBRL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OC)c3O[C@@H](C)C(=O)[O-])C2=O)c(OC)c1	ZINC000409230681	570177686	/nfs/dbraw/zinc/17/76/86/570177686.db2.gz	FIQNAFNNGATIPY-XBUHWIKASA-N	-2	0	470.434	2.231	40	10		JECBRL
CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/[C@H]2c3ccccc3N(CC(=O)[O-])C2=O)SC1=S	ZINC000008820700	525557190	/nfs/dbraw/zinc/55/71/90/525557190.db2.gz	ORLYRMAILAYKEE-HIMCOWDXSA-N	-2	0	466.562	2.152	40	10		JECBRL
Nc1nc(SCC(=O)[O-])nc(N)c1/N=N/c1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1	ZINC000004822785	527558539	/nfs/dbraw/zinc/55/85/39/527558539.db2.gz	APWUHHYTMQCAJM-OCOZRVBESA-N	-2	0	487.523	2.352	40	10		JECBRL
Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000104204032	569842972	/nfs/dbraw/zinc/84/29/72/569842972.db2.gz	KBLWUZOOAKHEOO-QXXHGPKRSA-N	-2	0	464.467	2.183	40	10		JECBRL
Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000104204029	569843025	/nfs/dbraw/zinc/84/30/25/569843025.db2.gz	KBLWUZOOAKHEOO-OIUDPUMTSA-N	-2	0	464.467	2.183	40	10		JECBRL
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000408850118	570055447	/nfs/dbraw/zinc/05/54/47/570055447.db2.gz	GGWGSKRRBMUJQM-NYYWCZLTSA-N	-2	0	476.195	2.458	40	10		JECBRL
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1OCC(=O)[O-]	ZINC000033654315	569629806	/nfs/dbraw/zinc/62/98/06/569629806.db2.gz	JHZZIYSFVASTQT-QPEQYQDCSA-N	-2	0	494.241	2.225	40	10		JECBRL
Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c(=O)[n-]c2=S)cc1C	ZINC000103849094	569838450	/nfs/dbraw/zinc/83/84/50/569838450.db2.gz	IGFGILVKNVKGIS-LPPOOGIUSA-N	-2	0	480.477	2.016	40	10		JECBRL
Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000104204026	569842896	/nfs/dbraw/zinc/84/28/96/569842896.db2.gz	KBLWUZOOAKHEOO-BGQJIPHFSA-N	-2	0	464.467	2.183	40	10		JECBRL
Cc1[n-]n(C(=O)c2ccccn2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000104237430	569843846	/nfs/dbraw/zinc/84/38/46/569843846.db2.gz	VOQYZWTZCQQUPX-QXXHGPKRSA-N	-2	0	464.467	2.183	40	10		JECBRL
O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(O)cc2)C1=O	ZINC000409054299	570111169	/nfs/dbraw/zinc/11/11/69/570111169.db2.gz	FHUPTOXIFMDRFW-RIYZIHGNSA-N	-2	0	461.224	2.285	40	10		JECBRL
O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)[N-]C2=S)cc1	ZINC000409192344	570162434	/nfs/dbraw/zinc/16/24/34/570162434.db2.gz	BBDOIQFJZDZZOF-YRNVUSSQSA-N	-2	0	468.228	2.414	40	10		JECBRL
C[C@@H](CCN1c2ccccc2S/C1=C1/SC(=S)N(CC(=O)[O-])C1=O)S(=O)(=O)[O-]	ZINC000002512558	554231785	/nfs/dbraw/zinc/23/17/85/554231785.db2.gz	LFURIYIBNYWXSS-HRYUNSTCSA-N	-2	0	460.580	2.379	40	10		JECBRL
O=C1c2cc(Oc3ccccc3)c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2C(=O)c2c(O)ccc(O)c21	ZINC000004900833	554483177	/nfs/dbraw/zinc/48/31/77/554483177.db2.gz	LKLFWGBYSBTYOF-UHFFFAOYSA-N	-2	0	492.439	2.159	40	10		JECBRL
CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1-c1c(C(=O)OCC)[n-]n(-c2ccccc2)c1=O	ZINC000100726193	569767971	/nfs/dbraw/zinc/76/79/71/569767971.db2.gz	CBZGUKSAQGLGJO-HDICACEKSA-N	-2	0	462.462	2.151	40	10		JECBRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(C(=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000104219188	569843260	/nfs/dbraw/zinc/84/32/60/569843260.db2.gz	JLNYJNUKSALTHI-FTGFMQHASA-N	-3	0	451.395	2.309	40	10		JECBRL
COc1ccc(N2C(=O)/C(=C/c3cccc(OC)c3O[C@@H](C)C(=O)[O-])C(=O)[N-]C2=S)cc1	ZINC000409251247	570185923	/nfs/dbraw/zinc/18/59/23/570185923.db2.gz	UGOJIRXEBGOIGI-JASJWYONSA-N	-2	0	456.476	2.387	40	10		JECBRL
CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/[C@@H]2c3ccccc3N(CC(=O)[O-])C2=O)SC1=S	ZINC000020227423	555717999	/nfs/dbraw/zinc/71/79/99/555717999.db2.gz	ORLYRMAILAYKEE-HRQBQTGPSA-N	-2	0	466.562	2.152	40	10		JECBRL
CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1-c1c(C(=O)OCC)[n-]n(-c2ccccc2)c1=O	ZINC000100726196	569767931	/nfs/dbraw/zinc/76/79/31/569767931.db2.gz	CBZGUKSAQGLGJO-ROUUACIJSA-N	-2	0	462.462	2.151	40	10		JECBRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(C(=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000104219178	569843186	/nfs/dbraw/zinc/84/31/86/569843186.db2.gz	JLNYJNUKSALTHI-IUBFCHALSA-N	-3	0	451.395	2.309	40	10		JECBRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(C(=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000104219173	569843226	/nfs/dbraw/zinc/84/32/26/569843226.db2.gz	JLNYJNUKSALTHI-ANEHGGCBSA-N	-3	0	451.395	2.309	40	10		JECBRL
Cc1[n-]n(C(=O)c2ccccn2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000104237433	569843819	/nfs/dbraw/zinc/84/38/19/569843819.db2.gz	VOQYZWTZCQQUPX-QDVZYSMTSA-N	-2	0	464.467	2.183	40	10		JECBRL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C2=O)c(OC)c1	ZINC000408945269	570083405	/nfs/dbraw/zinc/08/34/05/570083405.db2.gz	NSCWOFNNUFXABE-NTUHNPAUSA-N	-2	0	460.826	2.487	40	10		JECBRL
O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br	ZINC000408949774	570083838	/nfs/dbraw/zinc/08/38/38/570083838.db2.gz	IULRLHBLFOCHCF-LFYBBSHMSA-N	-2	0	489.234	2.308	40	10		JECBRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000409046639	570108841	/nfs/dbraw/zinc/10/88/41/570108841.db2.gz	KUHXREAYKNTEID-WLRTZDKTSA-N	-2	0	475.797	2.387	40	10		JECBRL
O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000409046737	570108902	/nfs/dbraw/zinc/10/89/02/570108902.db2.gz	LNWRMWPGWPTDAF-RIYZIHGNSA-N	-2	0	490.222	2.487	40	10		JECBRL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)[O-]	ZINC000409060165	570113729	/nfs/dbraw/zinc/11/37/29/570113729.db2.gz	YBFJFRAUJXOWEZ-NVNXTCNLSA-N	-2	0	455.379	2.123	40	10		JECBRL