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+]1CCN(S(=O)(=O)c2ccc(NCC3([NH+]4CCOCC4)CCCCC3)c([N+](=O)[O-])c2)CC1	ZINC000009743511	555475168	/nfs/dbraw/zinc/47/51/68/555475168.db2.gz	XUXNMMDYAJVBRM-UHFFFAOYSA-N	2	2	481.619	1.978	50	5		JDBALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12	ZINC000035894838	569723139	/nfs/dbraw/zinc/72/31/39/569723139.db2.gz	DOIQQBZLTOTDEY-FYYLOGMGSA-N	2	2	457.575	1.649	50	5		JDBALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@H]12	ZINC000035894838	569723141	/nfs/dbraw/zinc/72/31/41/569723141.db2.gz	DOIQQBZLTOTDEY-FYYLOGMGSA-N	2	2	457.575	1.649	50	5		JDBALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12	ZINC000035894836	569723195	/nfs/dbraw/zinc/72/31/95/569723195.db2.gz	DOIQQBZLTOTDEY-JTHBVZDNSA-N	2	2	457.575	1.649	50	5		JDBALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@H]12	ZINC000035894836	569723196	/nfs/dbraw/zinc/72/31/96/569723196.db2.gz	DOIQQBZLTOTDEY-JTHBVZDNSA-N	2	2	457.575	1.649	50	5		JDBALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12	ZINC000035894840	569723250	/nfs/dbraw/zinc/72/32/50/569723250.db2.gz	DOIQQBZLTOTDEY-GMAHTHKFSA-N	2	2	457.575	1.649	50	5		JDBALP
O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12	ZINC000035894840	569723251	/nfs/dbraw/zinc/72/32/51/569723251.db2.gz	DOIQQBZLTOTDEY-GMAHTHKFSA-N	2	2	457.575	1.649	50	5		JDBALP
C[C@H]1C[NH+](C(C)(C)CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])C[C@H](C)O1	ZINC000097527636	569745331	/nfs/dbraw/zinc/74/53/31/569745331.db2.gz	VIVWGEJMPLTBKH-IRXDYDNUSA-N	2	2	469.608	1.831	50	5		JDBALP
C[C@@H]1C[NH+](C(C)(C)CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])C[C@@H](C)O1	ZINC000097527637	569745384	/nfs/dbraw/zinc/74/53/84/569745384.db2.gz	VIVWGEJMPLTBKH-IAGOWNOFSA-N	2	2	469.608	1.831	50	5		JDBALP
O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12	ZINC000104920424	569847382	/nfs/dbraw/zinc/84/73/82/569847382.db2.gz	UNCAPKGEHGWIAC-JTHBVZDNSA-N	2	2	480.569	1.696	50	5		JDBALP
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12	ZINC000169681929	569870988	/nfs/dbraw/zinc/87/09/88/569870988.db2.gz	UNCAPKGEHGWIAC-GGAORHGYSA-N	2	2	480.569	1.696	50	5		JDBALP
C[NH+]1CCN(c2nc3c(c(N4CCOCC4)n2)C[N@H+](Cc2ccc([N+](=O)[O-])cc2)CC3)CC1	ZINC000034755438	569655695	/nfs/dbraw/zinc/65/56/95/569655695.db2.gz	RYFWGGSKKDRCNV-UHFFFAOYSA-N	2	2	453.547	1.532	50	5		JDBALP
C[NH+]1CCN(c2nc3c(c(N4CCOCC4)n2)C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)CC3)CC1	ZINC000034755438	569655696	/nfs/dbraw/zinc/65/56/96/569655696.db2.gz	RYFWGGSKKDRCNV-UHFFFAOYSA-N	2	2	453.547	1.532	50	5		JDBALP
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12	ZINC000104920421	569847388	/nfs/dbraw/zinc/84/73/88/569847388.db2.gz	UNCAPKGEHGWIAC-FYYLOGMGSA-N	2	2	480.569	1.696	50	5		JDBALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12	ZINC000035894842	569723184	/nfs/dbraw/zinc/72/31/84/569723184.db2.gz	DOIQQBZLTOTDEY-GGAORHGYSA-N	2	2	457.575	1.649	50	5		JDBALP
O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12	ZINC000035894842	569723186	/nfs/dbraw/zinc/72/31/86/569723186.db2.gz	DOIQQBZLTOTDEY-GGAORHGYSA-N	2	2	457.575	1.649	50	5		JDBALP
O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036256088	527670670	/nfs/dbraw/zinc/67/06/70/527670670.db2.gz	LSOIVIBYMBDQHB-HSZRJFAPSA-N	2	2	487.601	1.750	50	5		JDBALP
O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036256085	527670899	/nfs/dbraw/zinc/67/08/99/527670899.db2.gz	LSOIVIBYMBDQHB-QHCPKHFHSA-N	2	2	487.601	1.750	50	5		JDBALP
C[C@@H]1C[N@H+](C(C)(C)CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])C[C@H](C)O1	ZINC000012595807	195043508	/nfs/dbraw/zinc/04/35/08/195043508.db2.gz	VIVWGEJMPLTBKH-CALCHBBNSA-N	2	2	469.608	1.831	50	5		JDBALP
C[C@@H]1C[N@@H+](C(C)(C)CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])C[C@H](C)O1	ZINC000012595807	195043511	/nfs/dbraw/zinc/04/35/11/195043511.db2.gz	VIVWGEJMPLTBKH-CALCHBBNSA-N	2	2	469.608	1.831	50	5		JDBALP
O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12	ZINC000035894589	569723026	/nfs/dbraw/zinc/72/30/26/569723026.db2.gz	UNCAPKGEHGWIAC-GMAHTHKFSA-N	2	2	480.569	1.696	50	5		JDBALP
O=[N+]([O-])c1ccc(CN2CC[NH+](CC(O)CN3CC[NH+](Cc4ccc([N+](=O)[O-])cc4)CC3)CC2)cc1	ZINC000097464840	569745104	/nfs/dbraw/zinc/74/51/04/569745104.db2.gz	MUILEZAGSFFOAL-UHFFFAOYSA-N	2	2	498.584	1.799	50	5		JDBALP