smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)[N-]c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000014944152	561742120	/nfs/dbraw/zinc/74/21/20/561742120.db2.gz	KWJACKKGBNJDEP-VGOFRKELSA-N	-5	3	570.576	2.619	1	10		KFCFHL
CS(=O)(=O)[N-]c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000014944152	561742119	/nfs/dbraw/zinc/74/21/19/561742119.db2.gz	KWJACKKGBNJDEP-VGOFRKELSA-N	-4	3	570.576	2.619	1	10		KFCFHL
CS(=O)(=O)[N-]c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026579422	561804716	/nfs/dbraw/zinc/80/47/16/561804716.db2.gz	KWJACKKGBNJDEP-HTAPYJJXSA-N	-5	3	570.576	2.619	1	10		KFCFHL
CS(=O)(=O)[N-]c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026579422	561804715	/nfs/dbraw/zinc/80/47/15/561804715.db2.gz	KWJACKKGBNJDEP-HTAPYJJXSA-N	-4	3	570.576	2.619	1	10		KFCFHL
CS(=O)(=O)[N-]c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026579423	561804628	/nfs/dbraw/zinc/80/46/28/561804628.db2.gz	KWJACKKGBNJDEP-JTSKRJEESA-N	-5	3	570.576	2.619	1	10		KFCFHL
CS(=O)(=O)[N-]c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026579423	561804626	/nfs/dbraw/zinc/80/46/26/561804626.db2.gz	KWJACKKGBNJDEP-JTSKRJEESA-N	-4	3	570.576	2.619	1	10		KFCFHL
CS(=O)(=O)[N-]c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026579424	561804719	/nfs/dbraw/zinc/80/47/19/561804719.db2.gz	KWJACKKGBNJDEP-VGSWGCGISA-N	-5	3	570.576	2.619	1	10		KFCFHL
CS(=O)(=O)[N-]c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026579424	561804718	/nfs/dbraw/zinc/80/47/18/561804718.db2.gz	KWJACKKGBNJDEP-VGSWGCGISA-N	-4	3	570.576	2.619	1	10		KFCFHL
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cccc(F)c1[O-])C(C)C)C(=O)[O-]	ZINC000026832598	561823327	/nfs/dbraw/zinc/82/33/27/561823327.db2.gz	LTDNFXHFSYAUGE-FKBYEOEOSA-N	-2	3	519.639	2.696	1	10		KFCFHL
CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000028259338	561912044	/nfs/dbraw/zinc/91/20/44/561912044.db2.gz	JTAHAPZQPHVVTJ-WWBDFFFZSA-N	-2	3	725.691	2.789	1	10		KFCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@@H](F)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714216	561954833	/nfs/dbraw/zinc/95/48/33/561954833.db2.gz	AFUIMRFSSKKBHP-QGZVFWFLSA-N	-2	3	570.803	2.579	1	10		KFCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@@H](F)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000028714271	561954897	/nfs/dbraw/zinc/95/48/97/561954897.db2.gz	ZCXXOBHMRHIAIP-QGZVFWFLSA-N	-2	3	570.803	2.579	1	10		KFCFHL
CC(C)NC(=O)OCCN(CCOC(=O)NC(C)C)Cc1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O	ZINC000029329340	562013647	/nfs/dbraw/zinc/01/36/47/562013647.db2.gz	LDAZARFHQZDCJN-UHFFFAOYSA-N	-2	3	527.574	2.944	1	10		KFCFHL
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(cc(C(=O)[O-])c(C(=O)[O-])c1O)CC2	ZINC000032011390	562036710	/nfs/dbraw/zinc/03/67/10/562036710.db2.gz	AEGSUKOOPAIVAC-UHFFFAOYSA-N	-3	3	506.419	2.763	1	10		KFCFHL
CC(=O)c1cc2c(=O)c3c(cc([O-])c(O)c3C(=O)[O-])oc2c(C(C)=O)c1C1=C([O-])c2c(cc([O-])c(O)c2C(=O)[O-])OC1	ZINC000044351981	562654940	/nfs/dbraw/zinc/65/49/40/562654940.db2.gz	ZDXVSCFWCXSQJJ-NSHDSACASA-N	-5	3	578.438	2.929	1	10		KFCFHL
CC(=O)c1cc2c(=O)c3c(cc([O-])c(O)c3C(=O)[O-])oc2c(C(C)=O)c1C1=C([O-])c2c(cc([O-])c(O)c2C(=O)[O-])OC1	ZINC000044351984	562654929	/nfs/dbraw/zinc/65/49/29/562654929.db2.gz	ZDXVSCFWCXSQJJ-LLVKDONJSA-N	-5	3	578.438	2.929	1	10		KFCFHL
N=c1oc2c(ccc([O-])c2O)cc1C(=O)NCCCCCCNC(=O)c1cc2ccc([O-])c(O)c2oc1=N	ZINC000049070212	562664089	/nfs/dbraw/zinc/66/40/89/562664089.db2.gz	JECHVWNVVBKVES-UHFFFAOYSA-N	-2	3	522.514	2.681	1	10		KFCFHL
N=c1oc2cc([O-])c(O)cc2cc1C(=O)NCCCCCCNC(=O)c1cc2cc(O)c([O-])cc2oc1=N	ZINC000049089525	562664490	/nfs/dbraw/zinc/66/44/90/562664490.db2.gz	YUEKTGVFZQLBRP-UHFFFAOYSA-N	-2	3	522.514	2.681	1	10		KFCFHL
CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049938475	562695345	/nfs/dbraw/zinc/69/53/45/562695345.db2.gz	JTAHAPZQPHVVTJ-OLRVMXJMSA-N	-2	3	725.691	2.789	1	10		KFCFHL
CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c([O-])c2[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2OC)[C@@H]1OC)C(=O)c1c([O-])cccc1C3=O	ZINC000058590988	562700428	/nfs/dbraw/zinc/70/04/28/562700428.db2.gz	ZJSZPCRXLCONMI-CJPLAQBKSA-N	-2	3	680.596	2.580	1	10		KFCFHL
O=C([O-])CC[C@@H](NC(=O)c1cc(CNc2ccc(C=C3SC(=S)[N-]C3=O)cc2)ccc1[O-])C(=O)[O-]	ZINC000072109736	562721582	/nfs/dbraw/zinc/72/15/82/562721582.db2.gz	OPVCBNUZCZGGGQ-LTKMBJGESA-N	-4	3	515.569	2.541	1	10		KFCFHL
O=C([O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccc([O-])cc4-c4ccc5ccccc5c4)cc(=O)c3c([O-])c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085507084	560074365	/nfs/dbraw/zinc/07/43/65/560074365.db2.gz	XBUPGKIZFLZOBN-SQQOACJHSA-N	-3	3	588.521	2.668	1	10	biogenic,in-vitro	KFCFHL
[O-]c1ccc(C2=Cc3cc(CN4CCOCC4)c([O-])c(CN4CCOCC4)c3OC2)cc1CN1CCOCC1	ZINC000473153123	562901908	/nfs/dbraw/zinc/90/19/08/562901908.db2.gz	YXTJEEVXJXQDRC-UHFFFAOYSA-N	-2	3	537.657	2.527	1	10		KFCFHL