smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+]1(CCCS(=O)(=O)[O-])[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000100062509	717142429	/nfs/dbraw/zinc/14/24/29/717142429.db2.gz	PIWAVOGXKRZQCB-VQCHGODESA-O	0	0	412.528	1.724	1	5	in-man	HDBFRN
CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)[O-])C=C[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314	ZINC000036221941	717125287	/nfs/dbraw/zinc/12/52/87/717125287.db2.gz	QNHZSCHPVZZALI-BKRJIHRRSA-O	0	0	422.479	1.390	1	5	in-vivo	HDBFRN
C[N@@+]1(CCCS(=O)(=O)[O-])[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000254132507	717170280	/nfs/dbraw/zinc/17/02/80/717170280.db2.gz	PIWAVOGXKRZQCB-KKKDIUQISA-O	0	0	412.528	1.724	1	5		HDBFRN
COC(=O)[C@]1(O)C[C@@]23CCC[N+]4([O-])CC[C@@]5(c6ccc7c(c6N[C@@]51CC2)OCO7)[C@H]34	ZINC000033832629	291194609	/nfs/dbraw/zinc/19/46/09/291194609.db2.gz	FGWXGGUKOBGFEE-ZLVNALNYSA-N	0	0	414.458	1.786	1	5	biogenic,in-vitro	HDBFRN
CC[N+]1([O-])C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@H]([C@@H](O)[C@@H]32)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2	ZINC000042852781	717127832	/nfs/dbraw/zinc/12/78/32/717127832.db2.gz	BLIJXCZSTVKOIG-GKUCNZFASA-N	0	0	407.507	1.198	1	5		HDBFRN
C[N@+]1(CCCS(=O)(=O)[O-])[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000254132512	717170225	/nfs/dbraw/zinc/17/02/25/717170225.db2.gz	PIWAVOGXKRZQCB-KWLWEVDOSA-O	0	0	412.528	1.724	1	5		HDBFRN
CC[N@+]1([O-])C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@H]([C@@H](O)[C@@H]32)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2	ZINC000299807892	717180346	/nfs/dbraw/zinc/18/03/46/717180346.db2.gz	BLIJXCZSTVKOIG-GDNOYHJISA-N	0	0	407.507	1.198	1	5		HDBFRN
C[N+]1(CCCS(=O)(=O)[O-])[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	ZINC000100062512	717142225	/nfs/dbraw/zinc/14/22/25/717142225.db2.gz	PIWAVOGXKRZQCB-WYFQJXRYSA-O	0	0	412.528	1.724	1	5	in-man	HDBFRN
CC(=O)O[C@@H](C)[C@](C)(O)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)C=C(C)C)[C@@H]12	ZINC000238751748	717162544	/nfs/dbraw/zinc/16/25/44/717162544.db2.gz	DBBYNGRBDFUXLQ-OFHHVYFDSA-N	0	0	411.451	1.137	1	5		HDBFRN
CN1C(=O)[C@](O)(Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12	ZINC000014765775	560225938	/nfs/dbraw/zinc/22/59/38/560225938.db2.gz	PCCPGPMTZJOQFC-PGRDOPGGSA-N	0	0	422.441	1.849	1	5	in-vitro	HDBFRN
C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)(C(C)C)C(C)(C)O)[C@H]12	ZINC000238773676	717163257	/nfs/dbraw/zinc/16/32/57/717163257.db2.gz	PBLWIGATYNBPII-BHPKJIICSA-N	0	0	411.495	1.593	1	5		HDBFRN
O=C(NCc1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])c1)Nc1ccncc1	ZINC000036338526	581102056	/nfs/dbraw/zinc/10/20/56/581102056.db2.gz	DTWMIIXDZMYBFK-UHFFFAOYSA-N	0	0	421.373	1.632	1	5		HDBFRN
C/C=C(/C)OC(=O)[C@@H]1CC[N+]2([O-])CC=C(CC(=O)O[C@@]3(O)[C@@H](C)OC(=O)[C@H]3C)[C@H]12	ZINC000238748689	717162346	/nfs/dbraw/zinc/16/23/46/717162346.db2.gz	JADUSZFTLCNVGE-SWDPLEKQSA-N	0	0	409.435	1.300	1	5		HDBFRN
C[C@H](C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O	ZINC000006911746	132320410	/nfs/dbraw/zinc/32/04/10/132320410.db2.gz	NHMQUGWTJOIDLJ-OLMNPRSZSA-N	0	0	412.446	1.583	3	5		HDBFRN
C[N@+]1(CCCS(=O)(=O)[O-])[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	ZINC000254132502	717170254	/nfs/dbraw/zinc/17/02/54/717170254.db2.gz	PIWAVOGXKRZQCB-CWVBCOCOSA-O	0	0	412.528	1.724	1	5		HDBFRN
CC[N@@+]1([O-])C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@H]([C@@H](O)[C@@H]32)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2	ZINC000299807895	717180414	/nfs/dbraw/zinc/18/04/14/717180414.db2.gz	BLIJXCZSTVKOIG-ZFOWEVLQSA-N	0	0	407.507	1.198	1	5		HDBFRN
C[N@@+]1(CCCS(=O)(=O)[O-])[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	ZINC000254132515	717170141	/nfs/dbraw/zinc/17/01/41/717170141.db2.gz	PIWAVOGXKRZQCB-WVXKDWSHSA-O	0	0	412.528	1.724	1	5		HDBFRN