smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)[O-])N1Cc1ccccc1	ZINC000013553485	562973362	/nfs/dbraw/zinc/97/33/62/562973362.db2.gz	QTZRBAHJKMPGBS-HXUWFJFHSA-N	-1	2	469.921	4.588	1	0		JJAFLM
O=C([O-])c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(CCc3ccccc3)c(=O)n2n1	ZINC000034820323	563116592	/nfs/dbraw/zinc/11/65/92/563116592.db2.gz	MXXOKCDSPDNFCA-UHFFFAOYSA-N	-1	2	465.509	4.752	1	0		JJAFLM
O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)[P@](=O)([O-])O)cc1	ZINC000049020947	563197656	/nfs/dbraw/zinc/19/76/56/563197656.db2.gz	MYPUIEKDQLXUBZ-UHFFFAOYSA-N	-1	2	474.116	4.947	1	0		JJAFLM
O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)[P@@](=O)([O-])O)cc1	ZINC000049020947	563197657	/nfs/dbraw/zinc/19/76/57/563197657.db2.gz	MYPUIEKDQLXUBZ-UHFFFAOYSA-N	-1	2	474.116	4.947	1	0		JJAFLM
CCCc1[nH+]c(C(O)(CC)CC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000013745637	562988040	/nfs/dbraw/zinc/98/80/40/562988040.db2.gz	ZJHURGUOKGOBSR-UHFFFAOYSA-N	-1	2	450.535	4.955	1	0		JJAFLM
O=c1oc2c(c(O)c1[C@H](c1cccc([N-]S(=O)(=O)c3cscn3)c1)C1CC1)CCCCCC2	ZINC000101177417	581101597	/nfs/dbraw/zinc/10/15/97/581101597.db2.gz	KJFZULZFKVDUOW-NRFANRHFSA-N	-1	2	486.615	4.804	1	0		JJAFLM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@@H](c2ccccc2)C(C(=O)[O-])C(=O)O)cc1	ZINC000013756147	562988628	/nfs/dbraw/zinc/98/86/28/562988628.db2.gz	JISAPBDUWUKPNW-JOCHJYFZSA-N	-1	2	457.530	4.576	1	0		JJAFLM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@@H](c2ccccc2C)C(C(=O)[O-])C(=O)O)cc1	ZINC000013756156	562988648	/nfs/dbraw/zinc/98/86/48/562988648.db2.gz	FCYAXIQNYQLVPY-QHCPKHFHSA-N	-1	2	471.557	4.885	1	0		JJAFLM
O=[P@@]([O-])(O)[C@@H](Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	ZINC000026005736	563021489	/nfs/dbraw/zinc/02/14/89/563021489.db2.gz	PIBUIEXHVFJHNQ-UIOOFZCWSA-N	-1	2	499.511	4.640	1	0	in-vivo	JJAFLM
O=[P@]([O-])(O)[C@@H](Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	ZINC000026005736	563021490	/nfs/dbraw/zinc/02/14/90/563021490.db2.gz	PIBUIEXHVFJHNQ-UIOOFZCWSA-N	-1	2	499.511	4.640	1	0	in-vivo	JJAFLM
O=C(NCc1ccc(OCC2CCCCC2)c(Cl)c1)c1ccc(O[P@](=O)([O-])O)cc1	ZINC000026173515	563023430	/nfs/dbraw/zinc/02/34/30/563023430.db2.gz	YNRQCFBHWAZNDB-UHFFFAOYSA-N	-1	2	453.859	4.701	1	0		JJAFLM
O=C(NCc1ccc(OCC2CCCCC2)c(Cl)c1)c1ccc(O[P@@](=O)([O-])O)cc1	ZINC000026173515	563023431	/nfs/dbraw/zinc/02/34/31/563023431.db2.gz	YNRQCFBHWAZNDB-UHFFFAOYSA-N	-1	2	453.859	4.701	1	0		JJAFLM
O=c1oc2c(c(O)c1[C@H](c1cccc([N-]S(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2	ZINC000100013703	581101612	/nfs/dbraw/zinc/10/16/12/581101612.db2.gz	CJHRPARPKUPGLW-QHCPKHFHSA-N	-1	2	480.586	4.742	1	0		JJAFLM
O=[P@@]([O-])(O)[C@H](N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc21	ZINC000026006771	563021633	/nfs/dbraw/zinc/02/16/33/563021633.db2.gz	FRQBPLBJSVAMMC-RSXGOPAZSA-N	-1	2	485.484	4.770	1	0		JJAFLM
O=[P@]([O-])(O)[C@H](N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc21	ZINC000026006771	563021634	/nfs/dbraw/zinc/02/16/34/563021634.db2.gz	FRQBPLBJSVAMMC-RSXGOPAZSA-N	-1	2	485.484	4.770	1	0		JJAFLM
O=C(Nc1cccc(F)c1)c1ccc2cc(Br)c(C(F)(F)[P@](=O)([O-])O)cc2n1	ZINC000029047904	563092636	/nfs/dbraw/zinc/09/26/36/563092636.db2.gz	AVBZVRGTYICWDB-UHFFFAOYSA-N	-1	2	475.157	4.616	1	0		JJAFLM
O=C(Nc1cccc(F)c1)c1ccc2cc(Br)c(C(F)(F)[P@@](=O)([O-])O)cc2n1	ZINC000029047904	563092637	/nfs/dbraw/zinc/09/26/37/563092637.db2.gz	AVBZVRGTYICWDB-UHFFFAOYSA-N	-1	2	475.157	4.616	1	0		JJAFLM
CCNc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1	ZINC000029555379	563106561	/nfs/dbraw/zinc/10/65/61/563106561.db2.gz	NHPIMBXSLCZMKF-UHFFFAOYSA-N	-1	2	455.474	4.637	1	0		JJAFLM
O=[P@@]([O-])(O)[C@@H](Cc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	ZINC000001545207	562921047	/nfs/dbraw/zinc/92/10/47/562921047.db2.gz	UGLAENRVRPVULB-UIOOFZCWSA-N	-1	2	499.511	4.640	1	0		JJAFLM
O=[P@]([O-])(O)[C@@H](Cc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	ZINC000001545207	562921048	/nfs/dbraw/zinc/92/10/48/562921048.db2.gz	UGLAENRVRPVULB-UIOOFZCWSA-N	-1	2	499.511	4.640	1	0		JJAFLM
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)[O-])N1Cc1ccccc1	ZINC000013553486	562973372	/nfs/dbraw/zinc/97/33/72/562973372.db2.gz	QTZRBAHJKMPGBS-FQEVSTJZSA-N	-1	2	469.921	4.588	1	0		JJAFLM
O=[P@@]([O-])(O)[C@H](Cc1ccc2ccccc2c1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	ZINC000026007084	563021565	/nfs/dbraw/zinc/02/15/65/563021565.db2.gz	PIBUIEXHVFJHNQ-CLJLJLNGSA-N	-1	2	499.511	4.640	1	0		JJAFLM
O=[P@]([O-])(O)[C@H](Cc1ccc2ccccc2c1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	ZINC000026007084	563021567	/nfs/dbraw/zinc/02/15/67/563021567.db2.gz	PIBUIEXHVFJHNQ-CLJLJLNGSA-N	-1	2	499.511	4.640	1	0		JJAFLM
O=C([O-])c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(Cc3ccccc3)c(=O)n2n1	ZINC000034820361	563116590	/nfs/dbraw/zinc/11/65/90/563116590.db2.gz	ODCZAQBCUIXYAP-UHFFFAOYSA-N	-1	2	451.482	4.558	1	0		JJAFLM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@@H](c2ccc(C)cc2)C(C(=O)[O-])C(=O)O)cc1	ZINC000013756149	562988621	/nfs/dbraw/zinc/98/86/21/562988621.db2.gz	OZJVXVMJGBRDIZ-HSZRJFAPSA-N	-1	2	471.557	4.885	1	0		JJAFLM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@@H](c2cccc(C)c2)C(C(=O)[O-])C(=O)O)cc1	ZINC000013756152	562988642	/nfs/dbraw/zinc/98/86/42/562988642.db2.gz	FFOUJFOTOKUYGV-QHCPKHFHSA-N	-1	2	471.557	4.885	1	0		JJAFLM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@@H](Cc2ccccc2)C(C(=O)[O-])C(=O)O)cc1	ZINC000026281005	563025400	/nfs/dbraw/zinc/02/54/00/563025400.db2.gz	YSBVVGPNUMRQEV-JOCHJYFZSA-N	-1	2	471.557	4.771	1	0		JJAFLM
CSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1	ZINC000029558779	563106785	/nfs/dbraw/zinc/10/67/85/563106785.db2.gz	JCLFWXXMGHFTNM-UHFFFAOYSA-N	-1	2	458.499	4.927	1	0		JJAFLM
O=[P@@]([O-])(O)[C@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc21	ZINC000026005796	563021456	/nfs/dbraw/zinc/02/14/56/563021456.db2.gz	FRQBPLBJSVAMMC-AHWVRZQESA-N	-1	2	485.484	4.770	1	0		JJAFLM
O=[P@]([O-])(O)[C@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc21	ZINC000026005796	563021457	/nfs/dbraw/zinc/02/14/57/563021457.db2.gz	FRQBPLBJSVAMMC-AHWVRZQESA-N	-1	2	485.484	4.770	1	0		JJAFLM
CCCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1	ZINC000029559384	563106876	/nfs/dbraw/zinc/10/68/76/563106876.db2.gz	XITHKDUQJMGBFZ-UHFFFAOYSA-N	-1	2	470.485	4.994	1	0		JJAFLM
O=C([O-])c1cncc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1	ZINC000053294184	563205594	/nfs/dbraw/zinc/20/55/94/563205594.db2.gz	VIQJVXBTZHDTPO-UHFFFAOYSA-N	-1	2	474.709	4.728	1	0		JJAFLM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@H](c2ccccc2C)C(C(=O)[O-])C(=O)O)cc1	ZINC000013756154	562988632	/nfs/dbraw/zinc/98/86/32/562988632.db2.gz	FCYAXIQNYQLVPY-HSZRJFAPSA-N	-1	2	471.557	4.885	1	0		JJAFLM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@H](c2cccc(C)c2)C(C(=O)[O-])C(=O)O)cc1	ZINC000013756150	562988624	/nfs/dbraw/zinc/98/86/24/562988624.db2.gz	FFOUJFOTOKUYGV-HSZRJFAPSA-N	-1	2	471.557	4.885	1	0		JJAFLM
O=[P@@]([O-])(O)[C@H](Cc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	ZINC000011686310	562957447	/nfs/dbraw/zinc/95/74/47/562957447.db2.gz	UGLAENRVRPVULB-IZZNHLLZSA-N	-1	2	499.511	4.640	1	0		JJAFLM
O=[P@]([O-])(O)[C@H](Cc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	ZINC000011686310	562957448	/nfs/dbraw/zinc/95/74/48/562957448.db2.gz	UGLAENRVRPVULB-IZZNHLLZSA-N	-1	2	499.511	4.640	1	0		JJAFLM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@H](c2ccc(C)cc2)C(C(=O)[O-])C(=O)O)cc1	ZINC000013756148	562988635	/nfs/dbraw/zinc/98/86/35/562988635.db2.gz	OZJVXVMJGBRDIZ-QHCPKHFHSA-N	-1	2	471.557	4.885	1	0		JJAFLM
CCNc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)s[n-]2)cc1	ZINC000013760698	562989502	/nfs/dbraw/zinc/98/95/02/562989502.db2.gz	WQDFECRQRMTUPE-UHFFFAOYSA-N	-1	2	471.542	4.693	1	0		JJAFLM
O=c1oc2c(c(O)c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2	ZINC000100013705	581101535	/nfs/dbraw/zinc/10/15/35/581101535.db2.gz	CJHRPARPKUPGLW-HSZRJFAPSA-N	-1	2	480.586	4.742	1	0		JJAFLM
O=[P@@]([O-])(O)[C@H](Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	ZINC000026005742	563021521	/nfs/dbraw/zinc/02/15/21/563021521.db2.gz	PIBUIEXHVFJHNQ-IZZNHLLZSA-N	-1	2	499.511	4.640	1	0	in-vivo	JJAFLM
O=[P@]([O-])(O)[C@H](Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	ZINC000026005742	563021522	/nfs/dbraw/zinc/02/15/22/563021522.db2.gz	PIBUIEXHVFJHNQ-IZZNHLLZSA-N	-1	2	499.511	4.640	1	0	in-vivo	JJAFLM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@H](Cc2ccccc2)C(C(=O)[O-])C(=O)O)cc1	ZINC000026281011	563025377	/nfs/dbraw/zinc/02/53/77/563025377.db2.gz	YSBVVGPNUMRQEV-QFIPXVFZSA-N	-1	2	471.557	4.771	1	0		JJAFLM
O=c1oc2c(c(O)c1[C@@H](c1cccc([N-]S(=O)(=O)c3cscn3)c1)C1CC1)CCCCCC2	ZINC000101177420	581101459	/nfs/dbraw/zinc/10/14/59/581101459.db2.gz	KJFZULZFKVDUOW-OAQYLSRUSA-N	-1	2	486.615	4.804	1	0		JJAFLM
O=[P@@]([O-])(O)[C@@H](N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc21	ZINC000026006765	563021583	/nfs/dbraw/zinc/02/15/83/563021583.db2.gz	FRQBPLBJSVAMMC-AOYPEHQESA-N	-1	2	485.484	4.770	1	0		JJAFLM
O=[P@]([O-])(O)[C@@H](N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc21	ZINC000026006765	563021585	/nfs/dbraw/zinc/02/15/85/563021585.db2.gz	FRQBPLBJSVAMMC-AOYPEHQESA-N	-1	2	485.484	4.770	1	0		JJAFLM
CC(C)Cn1c(-c2ccc([P@@](=O)([O-])O)o2)nc2c1c(-c1ccc(Cl)cc1)cc(F)c2N	ZINC000045335003	563189791	/nfs/dbraw/zinc/18/97/91/563189791.db2.gz	MZFUZMZNPCZZOB-UHFFFAOYSA-N	-1	2	463.833	4.797	1	0		JJAFLM
CC(C)Cn1c(-c2ccc([P@](=O)([O-])O)o2)nc2c1c(-c1ccc(Cl)cc1)cc(F)c2N	ZINC000045335003	563189792	/nfs/dbraw/zinc/18/97/92/563189792.db2.gz	MZFUZMZNPCZZOB-UHFFFAOYSA-N	-1	2	463.833	4.797	1	0		JJAFLM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@H](c2ccccc2)C(C(=O)[O-])C(=O)O)cc1	ZINC000013756146	562988616	/nfs/dbraw/zinc/98/86/16/562988616.db2.gz	JISAPBDUWUKPNW-QFIPXVFZSA-N	-1	2	457.530	4.576	1	0		JJAFLM
O=[P@@]([O-])(O)[C@@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc21	ZINC000026005790	563021527	/nfs/dbraw/zinc/02/15/27/563021527.db2.gz	FRQBPLBJSVAMMC-AZGAKELHSA-N	-1	2	485.484	4.770	1	0		JJAFLM
O=[P@]([O-])(O)[C@@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)c1cccc2ccccc21	ZINC000026005790	563021528	/nfs/dbraw/zinc/02/15/28/563021528.db2.gz	FRQBPLBJSVAMMC-AZGAKELHSA-N	-1	2	485.484	4.770	1	0		JJAFLM