smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc([C@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]32)c1[O-]	ZINC000008892233	554780294	/nfs/dbraw/zinc/78/02/94/554780294.db2.gz	PJDZMWGQPZQPEB-OIMFZILRSA-N	-1	3	453.451	1.653	40	10		JDCBHM
COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]23)c1[O-]	ZINC000008892231	554780362	/nfs/dbraw/zinc/78/03/62/554780362.db2.gz	PJDZMWGQPZQPEB-SCYDXJQRSA-N	-1	3	453.451	1.653	40	10		JDCBHM
CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(I)c1OCC(N)=O	ZINC000108934271	569859925	/nfs/dbraw/zinc/85/99/25/569859925.db2.gz	VUCJKSFWOSNHEM-SDQBBNPISA-N	-1	3	489.291	1.660	40	10		JDCBHM
C[C@]1(O)CC2(CC[NH+](Cc3cc(CC(=O)[O-])ccc3[O-])CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257205777	570109601	/nfs/dbraw/zinc/10/96/01/570109601.db2.gz	BANJTBALGLKYQB-AVRDEDQJSA-N	-1	3	459.499	1.029	40	10		JDCBHM
NC(=O)C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000004176857	526905165	/nfs/dbraw/zinc/90/51/65/526905165.db2.gz	DBYISQBSXCCVQB-IZZGNVEXSA-N	-1	3	459.458	1.694	40	10		JDCBHM
NC(=O)C[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000015276754	555892350	/nfs/dbraw/zinc/89/23/50/555892350.db2.gz	DBYISQBSXCCVQB-UPUUWEMXSA-N	-1	3	459.458	1.694	40	10		JDCBHM
COc1cccc([C@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]32)c1[O-]	ZINC000015306750	555895414	/nfs/dbraw/zinc/89/54/14/555895414.db2.gz	PJDZMWGQPZQPEB-VOLVWJTLSA-N	-1	3	453.451	1.653	40	10		JDCBHM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000059488605	569605452	/nfs/dbraw/zinc/60/54/52/569605452.db2.gz	KPRONCMIXQWSNO-UHFFFAOYSA-N	-1	3	495.517	1.560	40	10		JDCBHM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1	ZINC000059488824	569605544	/nfs/dbraw/zinc/60/55/44/569605544.db2.gz	VBTWWZCUDPMOSO-UHFFFAOYSA-N	-1	3	495.517	1.560	40	10		JDCBHM
NC(=O)C[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000004176861	526904963	/nfs/dbraw/zinc/90/49/63/526904963.db2.gz	DBYISQBSXCCVQB-FBROZUCGSA-N	-1	3	459.458	1.694	40	10		JDCBHM
COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]23)c1[O-]	ZINC000015306746	555895503	/nfs/dbraw/zinc/89/55/03/555895503.db2.gz	PJDZMWGQPZQPEB-DWKCODDLSA-N	-1	3	453.451	1.653	40	10		JDCBHM
O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2ccccc2C(=O)N2CCN(Cc3ccccc3[O-])C[C@@H]12	ZINC000253402730	570096695	/nfs/dbraw/zinc/09/66/95/570096695.db2.gz	OPPCHLJSYOHOCM-YALMDMJRSA-N	-1	3	495.576	1.526	40	10		JDCBHM
CN1CCN(c2ccc(C[N-]S(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)cc2)CC1	ZINC000225677108	570014006	/nfs/dbraw/zinc/01/40/06/570014006.db2.gz	BIQYWFJUEKMJSS-UHFFFAOYSA-N	-1	3	452.606	1.753	40	10		JDCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCc1ccc(S(N)(=O)=O)cc1	ZINC000020287302	555755756	/nfs/dbraw/zinc/75/57/56/555755756.db2.gz	ILHYXEYLHRSQPX-MOSHPQCFSA-N	-1	3	487.494	1.572	40	10		JDCBHM
COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc(OC)c1[O-]	ZINC000102499273	569813613	/nfs/dbraw/zinc/81/36/13/569813613.db2.gz	JUUFZQPZUSHSQB-DEOCGYTFSA-N	-1	3	459.484	1.277	40	10		JDCBHM
C[C@]1(O)CC2(CC[NH+](Cc3cc(CCC(=O)[O-])ccc3[O-])CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257265848	570128189	/nfs/dbraw/zinc/12/81/89/570128189.db2.gz	MAPNAOBOWDJSAB-CVDCTZTESA-N	-1	3	473.526	1.419	40	10		JDCBHM
COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(I)c1OCC(N)=O	ZINC000408533345	570188952	/nfs/dbraw/zinc/18/89/52/570188952.db2.gz	YCXUKJMDOMENGF-WZUFQYTHSA-N	-1	3	475.264	1.270	40	10		JDCBHM
O=C1c2ccccc2C(=O)c2c(Nc3ccc(S(=O)(=O)N(CCO)CCO)cc3)ccc([O-])c21	ZINC000004824606	554482462	/nfs/dbraw/zinc/48/24/62/554482462.db2.gz	RWRVDPVYYPGYQI-UHFFFAOYSA-N	-1	3	482.514	1.887	40	10		JDCBHM
NC(=O)C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000015276750	555892217	/nfs/dbraw/zinc/89/22/17/555892217.db2.gz	DBYISQBSXCCVQB-AIFLQVKLSA-N	-1	3	459.458	1.694	40	10		JDCBHM
COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCc1ccc(S(N)(=O)=O)cc1	ZINC000020287304	555755734	/nfs/dbraw/zinc/75/57/34/555755734.db2.gz	LSLCHLJISWZBJS-JCMHNJIXSA-N	-1	3	486.550	1.715	40	10		JDCBHM
COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCc1ccc(S(N)(=O)=O)cc1	ZINC000020287297	555755730	/nfs/dbraw/zinc/75/57/30/555755730.db2.gz	VQBBUUGTOXKRIF-STZFKDTASA-N	-1	3	472.523	1.672	40	10		JDCBHM