smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	ZINC000004215546	562942778	/nfs/dbraw/zinc/94/27/78/562942778.db2.gz	JCSGAUKCDAVARS-SOUFLCLCSA-N	-1	0	430.413	-0.389	10	30	in-man	IBEERM
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@H]3[C@H](O)[C@H]21	ZINC000011592655	556342433	/nfs/dbraw/zinc/34/24/33/556342433.db2.gz	JBIWCJUYHHGXTC-ACFMPZSDSA-N	-1	0	444.440	-0.348	10	30		IBEERM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000013783291	563006916	/nfs/dbraw/zinc/00/69/16/563006916.db2.gz	JBIWCJUYHHGXTC-NLJUDYQYSA-N	-1	0	444.440	-0.348	10	30		IBEERM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000014879978	563015080	/nfs/dbraw/zinc/01/50/80/563015080.db2.gz	OFVLGDICTFRJMM-XPDFQGOQSA-N	-1	0	444.440	-0.214	10	30		IBEERM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(N)c4C[C@H]3C[C@@H]12	ZINC000022057128	522034880	/nfs/dbraw/zinc/03/48/80/522034880.db2.gz	UNWRIWATQPEZLL-UVPAEMEASA-N	-1	0	429.429	-0.297	10	30	in-vitro	IBEERM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000028630680	563059766	/nfs/dbraw/zinc/05/97/66/563059766.db2.gz	OFVLGDICTFRJMM-REQQFZRASA-N	-1	0	444.440	-0.214	10	30		IBEERM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000028713783	569587314	/nfs/dbraw/zinc/58/73/14/569587314.db2.gz	JBIWCJUYHHGXTC-UGYUZMHCSA-N	-1	0	444.440	-0.348	10	30		IBEERM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000036377967	525117728	/nfs/dbraw/zinc/11/77/28/525117728.db2.gz	JBIWCJUYHHGXTC-WUKKRUQFSA-N	-1	0	444.440	-0.348	10	30		IBEERM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000036379569	525118076	/nfs/dbraw/zinc/11/80/76/525118076.db2.gz	JBIWCJUYHHGXTC-IQSWXOMWSA-N	-1	0	444.440	-0.348	10	30		IBEERM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100611210	556631362	/nfs/dbraw/zinc/63/13/62/556631362.db2.gz	UEVKMCOZLJYVNG-JTIRNPJKSA-N	-1	0	444.440	-0.504	10	30	biogenic,in-vitro	IBEERM
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000138347537	568951798	/nfs/dbraw/zinc/95/17/98/568951798.db2.gz	UEVKMCOZLJYVNG-DIYAVIASSA-N	-1	0	444.440	-0.504	10	30		IBEERM
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@H]21	ZINC000138347755	568951869	/nfs/dbraw/zinc/95/18/69/568951869.db2.gz	UEVKMCOZLJYVNG-RIKDGNKSSA-N	-1	0	444.440	-0.504	10	30		IBEERM
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000256003947	569300741	/nfs/dbraw/zinc/30/07/41/569300741.db2.gz	UEVKMCOZLJYVNG-DYCSESSTSA-N	-1	0	444.440	-0.504	10	30		IBEERM
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000256003948	569300723	/nfs/dbraw/zinc/30/07/23/569300723.db2.gz	UEVKMCOZLJYVNG-JALZVVOVSA-N	-1	0	444.440	-0.504	10	30		IBEERM
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CS)CS[C@H]12)c1csc(N)n1	ZINC000306146795	523300636	/nfs/dbraw/zinc/30/06/36/523300636.db2.gz	OITCOWCNESRWSM-PRHODGIISA-N	-1	0	429.505	-0.256	10	30		IBEERM
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CS)CS[C@H]12)c1csc(N)n1	ZINC000306146796	523303592	/nfs/dbraw/zinc/30/35/92/523303592.db2.gz	OITCOWCNESRWSM-QPUJVOFHSA-N	-1	0	429.505	-0.256	10	30		IBEERM