smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(OC)c3)C2=O)c1	ZINC000009334969	555102148	/nfs/dbraw/zinc/10/21/48/555102148.db2.gz	MJVKRACFHBLEIZ-SDQBBNPISA-N	-2	3	477.267	2.847	50	10		JFCAHL
COC(=O)c1c(C)sc(-c2c(-c3ccc4c(c3)OCCO4)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000008674009	562950404	/nfs/dbraw/zinc/95/04/04/562950404.db2.gz	BIEBOCALVCZIFZ-UHFFFAOYSA-N	-2	3	469.475	2.522	50	10		JFCAHL
CCCCCCc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]23)c([O-])cc1O	ZINC000248196486	570076099	/nfs/dbraw/zinc/07/60/99/570076099.db2.gz	QESMCFWVHNUTFE-MLNNCEHLSA-N	-2	3	496.516	2.822	50	10		JFCAHL
CCCCCCc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]23)c([O-])cc1O	ZINC000248196482	570076166	/nfs/dbraw/zinc/07/61/66/570076166.db2.gz	QESMCFWVHNUTFE-LRSLUSHPSA-N	-2	3	496.516	2.822	50	10		JFCAHL
O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3cccc(C(=O)[O-])c3)cc2)c1	ZINC000002987833	194195814	/nfs/dbraw/zinc/19/58/14/194195814.db2.gz	DPEOLYYASMONLY-UHFFFAOYSA-N	-4	3	476.488	2.685	50	10		JFCAHL
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1[O-]	ZINC000016667843	520621940	/nfs/dbraw/zinc/62/19/40/520621940.db2.gz	GLUFOPBPKNOPQE-JYRVWZFOSA-N	-2	3	450.232	2.857	50	10		JFCAHL
CCOC(=O)c1c(C)sc(-c2c(-c3ccc4c(c3)OCO4)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000046009326	521405394	/nfs/dbraw/zinc/40/53/94/521405394.db2.gz	NNWIEAHRIZHIQZ-UHFFFAOYSA-N	-2	3	469.475	2.870	50	10		JFCAHL
COC(=O)c1c(C)sc(-c2c(-c3ccc(OC)c(F)c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000012372145	521758658	/nfs/dbraw/zinc/75/86/58/521758658.db2.gz	OGQHOGRMHSZXRR-UHFFFAOYSA-N	-2	3	459.455	2.899	50	10		JFCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc(I)c1[O-]	ZINC000013898235	555644919	/nfs/dbraw/zinc/64/49/19/555644919.db2.gz	HXAJHFMLVBILNT-SDQBBNPISA-N	-2	3	454.195	2.606	50	10		JFCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc(I)c1[O-]	ZINC000001192554	521964346	/nfs/dbraw/zinc/96/43/46/521964346.db2.gz	XYYDLBDZJDBWKE-KPKJPENVSA-N	-2	3	478.242	2.980	50	10		JFCAHL
O=C1C[C@H](c2cnn3cccnc23)c2c(cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096221623	569739127	/nfs/dbraw/zinc/73/91/27/569739127.db2.gz	IBZIDKRDICLJMD-LLVKDONJSA-N	-2	3	473.397	2.766	50	10	biogenic	JFCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1[O-]	ZINC000013801762	555621860	/nfs/dbraw/zinc/62/18/60/555621860.db2.gz	HYIDQYJOTAAFIU-WUXMJOGZSA-N	-2	3	482.205	2.811	50	10		JFCAHL
O=c1cc(-c2ccccc2)oc2c(CN3CCOCC3)c([O-])c(CN3CCOCC3)c([O-])c12	ZINC000020113170	555651040	/nfs/dbraw/zinc/65/10/40/555651040.db2.gz	OYOUYDBIXNWYLU-UHFFFAOYSA-N	-2	3	452.507	2.536	50	10	biogenic	JFCAHL
CN(CCO)c1c([O-])c2c(c([N-]S(C)(=O)=O)c1Oc1ccccc1)C(=O)c1ccccc1C2=O	ZINC000015080977	555872682	/nfs/dbraw/zinc/87/26/82/555872682.db2.gz	OBDFHCDIVKGOHB-UHFFFAOYSA-N	-2	3	482.514	2.760	50	10		JFCAHL
COc1ccc(CN2C(=O)[N-]C(=O)/C(=C\c3cc(Br)c([O-])c(OC)c3)C2=O)cc1	ZINC000001197271	194067801	/nfs/dbraw/zinc/06/78/01/194067801.db2.gz	DLIMWSPINQRMAS-VGOFMYFVSA-N	-2	3	461.268	2.834	50	10		JFCAHL
COc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc(I)c1[O-]	ZINC000096398854	130075475	/nfs/dbraw/zinc/07/54/75/130075475.db2.gz	BNEYQUNMBRMYFK-UXBLZVDNSA-N	-2	3	465.290	2.681	50	10		JFCAHL
COc1ccc(N2CCN([C@@H](C(=O)[O-])c3cn(CC(=O)[O-])c4ccc(OC)cc34)CC2)cc1	ZINC000036358637	569772203	/nfs/dbraw/zinc/77/22/03/569772203.db2.gz	KUMOZNHAPYUUNK-HSZRJFAPSA-N	-2	3	453.495	2.691	50	10		JFCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(I)c1[O-]	ZINC000001067098	194014835	/nfs/dbraw/zinc/01/48/35/194014835.db2.gz	LJSHBLLBEUVZAB-NTUHNPAUSA-N	-2	3	478.242	2.980	50	10		JFCAHL
CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(I)c1[O-]	ZINC000009233792	555006895	/nfs/dbraw/zinc/00/68/95/555006895.db2.gz	LGVZRSYVTAVNIT-BJMVGYQFSA-N	-2	3	465.290	2.681	50	10		JFCAHL
CCCCCCc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]23)c([O-])cc1O	ZINC000229864543	570041613	/nfs/dbraw/zinc/04/16/13/570041613.db2.gz	QESMCFWVHNUTFE-CZYKHXBRSA-N	-2	3	496.516	2.822	50	10		JFCAHL
CCOC(=O)c1c(C)sc(-c2c(-c3ccc4c(c3)OCO4)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000046009322	521405210	/nfs/dbraw/zinc/40/52/10/521405210.db2.gz	NQHDHWJTLFFDNT-UHFFFAOYSA-N	-2	3	455.448	2.859	50	10		JFCAHL
CCOC(=O)c1c(C)sc(-c2c(-c3ccc4c(c3)OCCO4)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000008830963	554720511	/nfs/dbraw/zinc/72/05/11/554720511.db2.gz	PDPGLGMNAJEHCA-UHFFFAOYSA-N	-2	3	483.502	2.912	50	10		JFCAHL
CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Br)c(OCC(=O)[O-])c(Br)c2)S1	ZINC000009763280	555488616	/nfs/dbraw/zinc/48/86/16/555488616.db2.gz	TVYWWPHXURJLLG-ONNFQVAWSA-N	-2	3	478.118	2.781	50	10		JFCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(I)c1[O-]	ZINC000015659224	555922426	/nfs/dbraw/zinc/92/24/26/555922426.db2.gz	OIIIHWPVBUHYFU-KPKJPENVSA-N	-2	3	464.215	2.672	50	10		JFCAHL
COc1ccc(N2CCN([C@H](C(=O)[O-])c3cn(CC(=O)[O-])c4ccc(OC)cc34)CC2)cc1	ZINC000036358636	569772233	/nfs/dbraw/zinc/77/22/33/569772233.db2.gz	KUMOZNHAPYUUNK-QHCPKHFHSA-N	-2	3	453.495	2.691	50	10		JFCAHL
CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1[O-]	ZINC000001202937	194069167	/nfs/dbraw/zinc/06/91/67/194069167.db2.gz	GLUFOPBPKNOPQE-MDWZMJQESA-N	-2	3	450.232	2.857	50	10		JFCAHL
CCCCCCc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]23)c([O-])cc1O	ZINC000106937989	569855909	/nfs/dbraw/zinc/85/59/09/569855909.db2.gz	QESMCFWVHNUTFE-CMOCDZPBSA-N	-2	3	496.516	2.822	50	10		JFCAHL
CCOC(=O)c1c(C)sc(-c2c(-c3ccc4c(c3)OCCO4)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000012413802	521403729	/nfs/dbraw/zinc/40/37/29/521403729.db2.gz	CBMSHWXFGRUYCO-UHFFFAOYSA-N	-2	3	469.475	2.902	50	10		JFCAHL
COC(=O)c1c(C)sc(-c2c(-c3c(OC)cccc3OC)nc3n(C)c(=O)n(C)c([O-])c2-3)c1[O-]	ZINC000046009334	521756630	/nfs/dbraw/zinc/75/66/30/521756630.db2.gz	PKRAQBGLFCXTEW-UHFFFAOYSA-N	-2	3	485.518	2.779	50	10		JFCAHL
CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cc1	ZINC000012507893	521859050	/nfs/dbraw/zinc/85/90/50/521859050.db2.gz	OJXRSOGKKOSAOS-UHFFFAOYSA-N	-2	3	463.512	2.787	50	10		JFCAHL
COc1cc(/C=C2\C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc(I)c1[O-]	ZINC000000680588	553753565	/nfs/dbraw/zinc/75/35/65/553753565.db2.gz	HXAJHFMLVBILNT-WUXMJOGZSA-N	-2	3	454.195	2.606	50	10		JFCAHL
Cc1noc(C)c1S(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000009465498	555239920	/nfs/dbraw/zinc/23/99/20/555239920.db2.gz	QQQCWSLRTKHQPO-UHFFFAOYSA-N	-2	3	465.509	2.664	50	10		JFCAHL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(OC)c3)C2=O)cc1	ZINC000022107388	555874282	/nfs/dbraw/zinc/87/42/82/555874282.db2.gz	VDDYDPWBSJXVCS-NTUHNPAUSA-N	-2	3	494.241	2.680	50	10		JFCAHL
COc1ccccc1[C@@H](O)CNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000032019000	556412831	/nfs/dbraw/zinc/41/28/31/556412831.db2.gz	NQRWBQGXOSEPIA-FQEVSTJZSA-N	-2	3	487.490	2.573	50	10		JFCAHL
O=C1C[C@@H](c2cnn3cccnc23)c2c(cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096221622	569739034	/nfs/dbraw/zinc/73/90/34/569739034.db2.gz	IBZIDKRDICLJMD-NSHDSACASA-N	-2	3	473.397	2.766	50	10	biogenic	JFCAHL
COc1ccccc1N1C(=O)/C(=C/c2ccc([O-])c(I)c2)C(=O)[N-]C1=S	ZINC000012468414	524534059	/nfs/dbraw/zinc/53/40/59/524534059.db2.gz	KFECWJSLGKEMSV-DHZHZOJOSA-N	-2	3	480.283	2.837	50	10		JFCAHL
O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc([O-])c(I)c1	ZINC000001154570	553918182	/nfs/dbraw/zinc/91/81/82/553918182.db2.gz	SUAXUWZSJNVMLB-WUXMJOGZSA-N	-2	3	452.179	2.802	50	10		JFCAHL
COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=Cc1c(CC(=O)OC)[n-]n(-c2ccccc2)c1=O	ZINC000019894237	555531905	/nfs/dbraw/zinc/53/19/05/555531905.db2.gz	LIMOJMLWLLJPII-CPNJWEJPSA-N	-2	3	474.473	2.643	50	10		JFCAHL
COc1ccccc1[C@H](O)CNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000032019001	556412812	/nfs/dbraw/zinc/41/28/12/556412812.db2.gz	NQRWBQGXOSEPIA-HXUWFJFHSA-N	-2	3	487.490	2.573	50	10		JFCAHL
Cc1n[nH]c(C)c1S(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	ZINC000012561191	556054095	/nfs/dbraw/zinc/05/40/95/556054095.db2.gz	HSWUTPWPAPPSRZ-UHFFFAOYSA-N	-2	3	478.552	2.789	50	10		JFCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc(I)c1[O-]	ZINC000016672105	521945708	/nfs/dbraw/zinc/94/57/08/521945708.db2.gz	IRUPQIDLERZMKO-QPEQYQDCSA-N	-2	3	450.232	2.775	50	10		JFCAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1[O-]	ZINC000015837464	556021044	/nfs/dbraw/zinc/02/10/44/556021044.db2.gz	JCZPMAKEBAWKKB-NTUHNPAUSA-N	-2	3	494.241	2.768	50	10		JFCAHL
COC(=O)c1c(C)sc(-c2c(-c3ccc(OC)c(OC)c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000086076761	569717690	/nfs/dbraw/zinc/71/76/90/569717690.db2.gz	GJIOQEGEWMPETM-UHFFFAOYSA-N	-2	3	471.491	2.768	50	10		JFCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1[O-]	ZINC000001192704	521962693	/nfs/dbraw/zinc/96/26/93/521962693.db2.gz	IUCHPHLBDGELLD-NTUHNPAUSA-N	-2	3	478.242	2.980	50	10		JFCAHL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(OC)c3)C2=O)cc1	ZINC000001177613	522078642	/nfs/dbraw/zinc/07/86/42/522078642.db2.gz	UFBZABNKPBYCKS-NTUHNPAUSA-N	-2	3	475.251	2.616	50	10		JFCAHL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(I)c1[O-]	ZINC000015837100	556020926	/nfs/dbraw/zinc/02/09/26/556020926.db2.gz	BVCZQKFHKHPJCJ-POHAHGRESA-N	-2	3	482.205	2.811	50	10		JFCAHL
COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(I)c1[O-]	ZINC000017299783	556253400	/nfs/dbraw/zinc/25/34/00/556253400.db2.gz	IBRPGHOMXAUXRG-GHXNOFRVSA-N	-2	3	480.283	2.837	50	10		JFCAHL