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-])[C@@H]1O[C@H](Oc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000002121004	569183436	/nfs/dbraw/zinc/18/34/36/569183436.db2.gz	MOFOLNOWFPVLGZ-MGFJAUSVSA-N	-2	1	446.364	0.142	50	0	biogenic	ICAAML
O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1ccc(S(=O)(=O)[O-])c2ccccc21	ZINC000002900666	555860632	/nfs/dbraw/zinc/86/06/32/555860632.db2.gz	HUCTWCMKDVBWMH-UHFFFAOYSA-N	-3	1	440.430	0.449	50	0		ICAAML
Nc1nc2c(c(=O)[n-]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004228265	555977782	/nfs/dbraw/zinc/97/77/82/555977782.db2.gz	OZRNSSUDZOLUSN-LBPRGKRZSA-N	-3	1	443.420	0.010	50	0	endogenous,in-man	ICAAML
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1	ZINC000008952692	569490031	/nfs/dbraw/zinc/49/00/31/569490031.db2.gz	HLRNKNWIWDVDDM-WMZOPIPTSA-N	-2	1	444.488	0.711	50	0	biogenic	ICAAML
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(I)cc3)c(=O)c1-2	ZINC000009331760	569523142	/nfs/dbraw/zinc/52/31/42/569523142.db2.gz	HNRJXKSXBFVSLS-WCBMZHEXSA-N	-2	1	428.142	0.675	50	0		ICAAML
O=C([O-])CNC(=O)CNC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1	ZINC000012296599	527610540	/nfs/dbraw/zinc/61/05/40/527610540.db2.gz	ZHSGGVOSRMFOCI-UHFFFAOYSA-N	-2	1	426.381	0.861	50	0	biogenic	ICAAML
O=C([O-])CNC(=O)CNC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000012296599	527610538	/nfs/dbraw/zinc/61/05/38/527610538.db2.gz	ZHSGGVOSRMFOCI-UHFFFAOYSA-N	-2	1	426.381	0.861	50	0	biogenic	ICAAML
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)cc1-n1cnnn1	ZINC000012371427	556403629	/nfs/dbraw/zinc/40/36/29/556403629.db2.gz	RIQJMJMBEBHBMT-UHFFFAOYSA-N	-2	1	432.418	0.286	50	0	biogenic,in-vitro	ICAAML
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CC(=O)N3CCOCC3)CC2)c2ccccc21	ZINC000036357356	569084547	/nfs/dbraw/zinc/08/45/47/569084547.db2.gz	MFCYOORTVOLNLX-NRFANRHFSA-N	-2	1	444.488	0.328	50	0		ICAAML
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CC(=O)N3CCOCC3)CC2)c2ccccc21	ZINC000036357357	569084571	/nfs/dbraw/zinc/08/45/71/569084571.db2.gz	MFCYOORTVOLNLX-OAQYLSRUSA-N	-2	1	444.488	0.328	50	0		ICAAML
CCNC(=O)CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(OC)cc23)CC1	ZINC000036358686	569085255	/nfs/dbraw/zinc/08/52/55/569085255.db2.gz	RLKSYKGQJAEVTK-FQEVSTJZSA-N	-2	1	432.477	0.614	50	0		ICAAML
CCNC(=O)CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(OC)cc23)CC1	ZINC000036358687	569085247	/nfs/dbraw/zinc/08/52/47/569085247.db2.gz	RLKSYKGQJAEVTK-HXUWFJFHSA-N	-2	1	432.477	0.614	50	0		ICAAML
Cn1cc([C@@H](C(=O)[O-])N2CCN(CC(=O)N3CCOCC3)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036359136	569085529	/nfs/dbraw/zinc/08/55/29/569085529.db2.gz	FVOCTOKOZNADKD-FQEVSTJZSA-N	-2	1	444.488	0.479	50	0		ICAAML
Cn1cc([C@H](C(=O)[O-])N2CCN(CC(=O)N3CCOCC3)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036359137	569085519	/nfs/dbraw/zinc/08/55/19/569085519.db2.gz	FVOCTOKOZNADKD-HXUWFJFHSA-N	-2	1	444.488	0.479	50	0		ICAAML
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(CC(=O)N(C)C)CC1)cn2CC(=O)[O-]	ZINC000036360358	569086303	/nfs/dbraw/zinc/08/63/03/569086303.db2.gz	IKWIQRSGIADUCK-FQEVSTJZSA-N	-2	1	432.477	0.566	50	0		ICAAML
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(CC(=O)N(C)C)CC1)cn2CC(=O)[O-]	ZINC000036360359	569086272	/nfs/dbraw/zinc/08/62/72/569086272.db2.gz	IKWIQRSGIADUCK-HXUWFJFHSA-N	-2	1	432.477	0.566	50	0		ICAAML
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(CC(=O)N(C)C)CC1)cn2CCC(=O)[O-]	ZINC000036360424	569086391	/nfs/dbraw/zinc/08/63/91/569086391.db2.gz	BHKSLWGHABBZCT-NRFANRHFSA-N	-2	1	446.504	0.956	50	0		ICAAML
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(CC(=O)N(C)C)CC1)cn2CCC(=O)[O-]	ZINC000036360425	569086414	/nfs/dbraw/zinc/08/64/14/569086414.db2.gz	BHKSLWGHABBZCT-OAQYLSRUSA-N	-2	1	446.504	0.956	50	0		ICAAML
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)cc1	ZINC000039960625	556630654	/nfs/dbraw/zinc/63/06/54/556630654.db2.gz	VVWDMRIECHVXDX-UHFFFAOYSA-N	-2	1	427.460	0.938	50	0		ICAAML
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(I)cc3)c(=O)c1-2	ZINC000100999919	557212075	/nfs/dbraw/zinc/21/20/75/557212075.db2.gz	HNRJXKSXBFVSLS-PSASIEDQSA-N	-2	1	428.142	0.675	50	0		ICAAML
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(I)cc3)c(=O)c1-2	ZINC000100999923	557212139	/nfs/dbraw/zinc/21/21/39/557212139.db2.gz	HNRJXKSXBFVSLS-SCZZXKLOSA-N	-2	1	428.142	0.675	50	0		ICAAML
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(I)cc3)c(=O)c1-2	ZINC000100999927	557212348	/nfs/dbraw/zinc/21/23/48/557212348.db2.gz	HNRJXKSXBFVSLS-WPRPVWTQSA-N	-2	1	428.142	0.675	50	0		ICAAML
O=C([O-])[C@@H]1O[C@@H](Oc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000253524965	569283750	/nfs/dbraw/zinc/28/37/50/569283750.db2.gz	MOFOLNOWFPVLGZ-VAVQPMOSSA-N	-2	1	446.364	0.142	50	0	biogenic	ICAAML