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-])C1=C(C(=O)O)[C@@H]2CCC[C@H]3[C@H]4CCCC[C@H]4N(N1)[C@H]32	ZINC000004972544	304035237	/nfs/dbraw/zinc/03/52/37/304035237.db2.gz	CLKXBYLUFNZMKH-ZZPVQSCKSA-N	-1	2	306.362	1.587	40	0		DDABLM
O=C([O-])CCNC(=O)c1cc2cc(Cl)c(O)cc2oc1=O	ZINC000026522548	406905707	/nfs/dbraw/zinc/90/57/07/406905707.db2.gz	FIVSHWIMNFNJED-UHFFFAOYSA-N	-1	2	311.677	1.357	40	0		DDABLM
Cc1cc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])c(C)s1	ZINC000537639903	303377710	/nfs/dbraw/zinc/37/77/10/303377710.db2.gz	NXUQBTLWXPMVOE-UHFFFAOYSA-N	-1	2	315.376	1.597	40	0		DDABLM
O=C([O-])CNc1cc(-c2ccccc2)[nH+]c(NCC(=O)[O-])n1	ZINC000001619518	406675351	/nfs/dbraw/zinc/67/53/51/406675351.db2.gz	VAVRGNMIQUKSHJ-UHFFFAOYSA-N	-1	2	302.290	1.137	40	0		DDABLM
O=Cc1cc(S(=O)(=O)c2ccc(O)c(C=O)c2)ccc1[O-]	ZINC000001670405	406675867	/nfs/dbraw/zinc/67/58/67/406675867.db2.gz	NRBDZRMCFXNSFF-UHFFFAOYSA-N	-1	2	306.295	1.556	40	0		DDABLM
Cc1nc2[nH]c(CC(=O)[O-])nn2c(=O)c1Oc1ccccc1	ZINC000020494784	352171149	/nfs/dbraw/zinc/17/11/49/352171149.db2.gz	FCRFPGPGQQSBMG-UHFFFAOYSA-N	-1	2	300.274	1.558	40	0		DDABLM
O=C([O-])CCc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000021061183	182264289	/nfs/dbraw/zinc/26/42/89/182264289.db2.gz	YDVLNBHZKJUAFZ-UHFFFAOYSA-N	-1	2	312.372	1.961	40	0		DDABLM
O=C([O-])Cn1cc(C(=O)O)c(=O)c2cccc(C(F)(F)F)c21	ZINC000034925909	257129697	/nfs/dbraw/zinc/12/96/97/257129697.db2.gz	JVBGQVZGRYRMIA-UHFFFAOYSA-N	-1	2	315.203	1.803	40	0		DDABLM
O=C([O-])c1ccc(Cn2c(Cn3cc[nH+]c3)ccc2C(=O)[O-])o1	ZINC000078404712	407027699	/nfs/dbraw/zinc/02/76/99/407027699.db2.gz	GMYYUSWFQGNIKI-UHFFFAOYSA-N	-1	2	315.285	1.771	40	0		DDABLM
O=C([O-])c1ccccc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	ZINC000035383626	352293043	/nfs/dbraw/zinc/29/30/43/352293043.db2.gz	KTCPRXAFMOKYIB-AATRIKPKSA-N	-1	2	303.230	1.252	40	0		DDABLM
O=C([O-])CC1(NC(=O)c2cc(F)c(O)c(F)c2)CCOCC1	ZINC000663122920	484686048	/nfs/dbraw/zinc/68/60/48/484686048.db2.gz	PVCAXVHAOCEQHI-UHFFFAOYSA-N	-1	2	315.272	1.424	40	0		DDABLM
COCc1[nH]c2[n-]n(-c3ccc(F)cc3)c(=O)c2c(=O)c1Cl	ZINC000008021125	406773763	/nfs/dbraw/zinc/77/37/63/406773763.db2.gz	SUJHOUNXDICPKZ-UHFFFAOYSA-N	-1	2	323.711	1.946	40	0		DDABLM
COCc1[nH]c2nn(-c3ccc(F)cc3)c(=O)c-2c([O-])c1Cl	ZINC000008021125	406773770	/nfs/dbraw/zinc/77/37/70/406773770.db2.gz	SUJHOUNXDICPKZ-UHFFFAOYSA-N	-1	2	323.711	1.946	40	0		DDABLM
COCc1[nH]c2nn(-c3ccc(F)cc3)c([O-])c2c(=O)c1Cl	ZINC000008021125	406773777	/nfs/dbraw/zinc/77/37/77/406773777.db2.gz	SUJHOUNXDICPKZ-UHFFFAOYSA-N	-1	2	323.711	1.946	40	0		DDABLM
COCc1[nH]c2[n-]n(-c3ccccc3)c(=O)c2c(=O)c1Cl	ZINC000008018235	406775388	/nfs/dbraw/zinc/77/53/88/406775388.db2.gz	FAGJOEFMBNSCQK-UHFFFAOYSA-N	-1	2	305.721	1.807	40	0		DDABLM
COCc1[nH]c2nn(-c3ccccc3)c([O-])c2c(=O)c1Cl	ZINC000008018235	406775391	/nfs/dbraw/zinc/77/53/91/406775391.db2.gz	FAGJOEFMBNSCQK-UHFFFAOYSA-N	-1	2	305.721	1.807	40	0		DDABLM
COCc1[nH]c2nn(-c3ccccc3)c(=O)c-2c([O-])c1Cl	ZINC000008018235	406775395	/nfs/dbraw/zinc/77/53/95/406775395.db2.gz	FAGJOEFMBNSCQK-UHFFFAOYSA-N	-1	2	305.721	1.807	40	0		DDABLM
O=C([O-])c1cc(S(=O)(=O)Nc2nccs2)ccc1F	ZINC000020011588	182177846	/nfs/dbraw/zinc/17/78/46/182177846.db2.gz	XOMFKJWUTSOYHX-UHFFFAOYSA-N	-1	2	302.308	1.781	40	0		DDABLM
O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2nccs2)c1	ZINC000020547290	406887696	/nfs/dbraw/zinc/88/76/96/406887696.db2.gz	VVALTFZLRLVZSA-UHFFFAOYSA-N	-1	2	302.308	1.781	40	0		DDABLM
O=C([O-])CCC(=O)N1CCC(c2cc(=O)n3[nH]ccc3n2)CC1	ZINC000257256036	407524148	/nfs/dbraw/zinc/52/41/48/407524148.db2.gz	KJVOYXOBHPWTCW-UHFFFAOYSA-N	-1	2	318.333	1.006	40	0		DDABLM
O=C([O-])C1=C(C(=O)O)[C@@H]2CCC[C@@H]3[C@H]2N(N1)[C@@H]1CCCC[C@H]13	ZINC000004972542	304035400	/nfs/dbraw/zinc/03/54/00/304035400.db2.gz	CLKXBYLUFNZMKH-MOUCOTEISA-N	-1	2	306.362	1.587	40	0		DDABLM
O=C([O-])C1=C(C(=O)O)[C@@H]2CCC[C@@H]3[C@H]2N(N1)[C@H]1CCCC[C@@H]31	ZINC000004972543	304035253	/nfs/dbraw/zinc/03/52/53/304035253.db2.gz	CLKXBYLUFNZMKH-MMROJZCPSA-N	-1	2	306.362	1.587	40	0		DDABLM
O=C([O-])C1=C(C(=O)O)[C@@H]2CCC[C@H]3[C@H]4CCCC[C@@H]4N(N1)[C@H]32	ZINC000004972545	181182378	/nfs/dbraw/zinc/18/23/78/181182378.db2.gz	CLKXBYLUFNZMKH-ADADXYTCSA-N	-1	2	306.362	1.587	40	0		DDABLM
Cc1n[nH]c(SC(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)[O-])n1	ZINC000008272212	352133267	/nfs/dbraw/zinc/13/32/67/352133267.db2.gz	IYIPTOHHVJKCNL-YHYXMXQVSA-N	-1	2	322.302	1.945	40	0		DDABLM
Cc1nnc(SC(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)[O-])[nH]1	ZINC000008272212	352133270	/nfs/dbraw/zinc/13/32/70/352133270.db2.gz	IYIPTOHHVJKCNL-YHYXMXQVSA-N	-1	2	322.302	1.945	40	0		DDABLM
CCc1ccc(NS(=O)(=O)c2ccnn2CC)c(C(=O)[O-])c1	ZINC000274473107	408419221	/nfs/dbraw/zinc/41/92/21/408419221.db2.gz	WCSBVWQNGIUYSD-UHFFFAOYSA-N	-1	2	323.374	1.964	40	0		DDABLM