smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21	ZINC000065748049	569676614	/nfs/dbraw/zinc/67/66/14/569676614.db2.gz	MNFOPKRTMFDMJV-HCEDEFRUSA-N	1	0	477.606	4.461	10	5	in-vitro	JIBERO
O=C(Nc1cc2c(cc1NC(=O)c1ccccc1)[n+](=O)c1ccccc1n2O)c1ccccc1	ZINC000048524505	569846167	/nfs/dbraw/zinc/84/61/67/569846167.db2.gz	AYYBWISRILYKAH-UHFFFAOYSA-O	1	0	451.462	4.451	10	5		JIBERO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](C[NH2+]C[C@H]2CCc3ccccc3C2)CC1	ZINC000242522430	570053876	/nfs/dbraw/zinc/05/38/76/570053876.db2.gz	ISSSVYKMIIAPTH-ACRUOGEOSA-N	1	0	471.623	4.074	10	5	in-vitro	JIBERO
O=C(NCc1ccco1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12	ZINC000169678867	569869352	/nfs/dbraw/zinc/86/93/52/569869352.db2.gz	QBOQHWQSIZVGOH-VWNXMTODSA-N	1	0	480.952	4.021	10	5		JIBERO
C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6c(n2c5c31)CCCC6)C(=O)NC4	ZINC000022066862	555869272	/nfs/dbraw/zinc/86/92/72/555869272.db2.gz	KIZWKTROWIIMNN-FYTWVXJKSA-N	1	0	470.573	4.080	10	5	in-vitro	JIBERO
[NH3+]CC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1	ZINC000028898446	563085897	/nfs/dbraw/zinc/08/58/97/563085897.db2.gz	HKOWATVSFKRXRW-UHFFFAOYSA-N	1	0	454.453	4.073	10	5		JIBERO
C[NH2+][C@@H]1C[C@@H]2O[C@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	ZINC000020149039	563015700	/nfs/dbraw/zinc/01/57/00/563015700.db2.gz	HKSZLNNOFSGOKW-UCBFMKAXSA-N	1	0	466.541	4.354	10	5	in-vivo	JIBERO
O=C(NCc1ccco1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12	ZINC000169678868	569869271	/nfs/dbraw/zinc/86/92/71/569869271.db2.gz	QBOQHWQSIZVGOH-UPVQGACJSA-N	1	0	480.952	4.021	10	5		JIBERO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](C[NH2+]C[C@@H]2CCc3ccccc3C2)CC1	ZINC000242522431	570053851	/nfs/dbraw/zinc/05/38/51/570053851.db2.gz	ISSSVYKMIIAPTH-NJDAHSKKSA-N	1	0	471.623	4.074	10	5	in-vitro	JIBERO
O=C(NCc1ccco1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12	ZINC000035870337	569718255	/nfs/dbraw/zinc/71/82/55/569718255.db2.gz	QBOQHWQSIZVGOH-ISKFKSNPSA-N	1	0	480.952	4.021	10	5		JIBERO
O=C(NCc1ccco1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12	ZINC000035870338	569718314	/nfs/dbraw/zinc/71/83/14/569718314.db2.gz	QBOQHWQSIZVGOH-LADGPHEKSA-N	1	0	480.952	4.021	10	5		JIBERO
CC[NH+]1CCN(c2ccc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)cn2)CC1	ZINC000014970358	521697512	/nfs/dbraw/zinc/69/75/12/521697512.db2.gz	XEVJUIZOZCFECP-UHFFFAOYSA-N	1	0	487.579	4.022	10	5	in-vitro	JIBERO