smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[n-]n(CN2CCCCC2)c(=O)c1N=Nc1cccc([O-])c1	ZINC000013408168	406861295	/nfs/dbraw/zinc/86/12/95/406861295.db2.gz	BXBIXGYDLLECLL-SDXDJHTJSA-N	-2	3	315.377	1.822	50	30		DDEAHL
CCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]	ZINC000002573086	406689310	/nfs/dbraw/zinc/68/93/10/406689310.db2.gz	YUABCDNZADIENZ-UHFFFAOYSA-N	-4	3	317.259	1.919	50	30		DDEAHL
COc1cc(/C=C/C(=O)c2c([O-])[n-]c(=O)sc2=O)ccc1O	ZINC000390834964	490779139	/nfs/dbraw/zinc/77/91/39/490779139.db2.gz	XPHZWONSQJLKOO-HWKANZROSA-N	-2	3	321.310	1.113	50	30		DDEAHL
O=C([O-])c1n[nH]c([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)n1	ZINC000009058681	406801878	/nfs/dbraw/zinc/80/18/78/406801878.db2.gz	ASNYMWKHLJQQLT-UHFFFAOYSA-N	-2	3	324.112	1.274	50	30		DDEAHL
O=C([N-][C@H]1CCCC(=O)[N-]1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000005480453	181248545	/nfs/dbraw/zinc/24/85/45/181248545.db2.gz	KBKTUYPHCCCKCF-BYPYZUCNSA-N	-2	3	310.169	1.562	50	30		DDEAHL
O=c1cc(N=Cc2coc3cc([O-])ccc3c2=O)[nH]c(=S)[n-]1	ZINC000100750597	407308459	/nfs/dbraw/zinc/30/84/59/407308459.db2.gz	OIEBJHRKPSWWIL-PJQLUOCWSA-N	-2	3	315.310	1.995	50	30		DDEAHL
CCn1nc(C)c(/C=C/C(=O)c2c([O-])[n-]c(=O)sc2=O)c1C	ZINC000036621289	406981289	/nfs/dbraw/zinc/98/12/89/406981289.db2.gz	PWXRVVSIRCXCPC-AATRIKPKSA-N	-2	3	321.358	1.232	50	30		DDEAHL
O=C([O-])CCCc1sc(/C(=N\[O-])C(=O)[O-])cc1[N+](=O)[O-]	ZINC000005344156	766665245	/nfs/dbraw/zinc/66/52/45/766665245.db2.gz	LHTTUMYHHMMPPH-PKNBQFBNSA-N	-3	3	302.264	1.327	50	30		DDEAHL
CCN=C([S-])NN=Cc1cc(OCC)c([O-])c([N+](=O)[O-])c1	ZINC000001969059	406681267	/nfs/dbraw/zinc/68/12/67/406681267.db2.gz	KQKLXPALHJMNJQ-VGOFMYFVSA-N	-2	3	312.351	1.928	50	30		DDEAHL
O=C([N-][C@@H]1CCCC(=O)[N-]1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000005480478	181248655	/nfs/dbraw/zinc/24/86/55/181248655.db2.gz	KBKTUYPHCCCKCF-SCSAIBSYSA-N	-2	3	310.169	1.562	50	30		DDEAHL
O=c1[n-]c(=O)c(N=Cc2cc(Cl)cc(Cl)c2[O-])c[nH]1	ZINC000013118523	406858290	/nfs/dbraw/zinc/85/82/90/406858290.db2.gz	HMBQGXAQNZFODB-LZWSPWQCSA-N	-2	3	300.101	1.826	50	30		DDEAHL
O=c1cnnc(NN=Cc2cc(Br)ccc2[O-])[n-]1	ZINC000253534235	407454983	/nfs/dbraw/zinc/45/49/83/407454983.db2.gz	BQXOGORSLSEDPX-UHFFFAOYSA-N	-2	3	310.111	1.491	50	30		DDEAHL
CCCn1cc(/C=C/C(=O)c2c([O-])[n-]c(=O)sc2=O)cn1	ZINC000071785022	406842597	/nfs/dbraw/zinc/84/25/97/406842597.db2.gz	ZPJXKTHJXVQEPJ-ONEGZZNKSA-N	-2	3	307.331	1.005	50	30		DDEAHL
COc1ccc(OC)c(/N=C(\C)c2c([O-])[n-]c(=O)sc2=O)c1	ZINC000096234369	407254313	/nfs/dbraw/zinc/25/43/13/407254313.db2.gz	ROGZCEUEUAEFFN-VIZOYTHASA-N	-2	3	322.342	1.660	50	30		DDEAHL
[O-]c1ccccc1/C=N/c1nnnn1/N=C/c1ccccc1[O-]	ZINC000017857604	182087188	/nfs/dbraw/zinc/08/71/88/182087188.db2.gz	KPMFUDYDUAHONY-CZCYGEDCSA-N	-2	3	308.301	1.717	50	30		DDEAHL
O=C([O-])c1ccccc1/N=C1\[N-]S(=O)(=O)c2ccccc21	ZINC000004633398	304267077	/nfs/dbraw/zinc/26/70/77/304267077.db2.gz	SSUZPRZTWRFTLE-UHFFFAOYSA-N	-2	3	302.311	1.755	50	30		DDEAHL
COc1ccc(/N=C(\C)c2c([O-])[n-]c(=O)sc2=O)cc1OC	ZINC000105966041	407358203	/nfs/dbraw/zinc/35/82/03/407358203.db2.gz	NATLVPQQXIPZFS-VIZOYTHASA-N	-2	3	322.342	1.660	50	30		DDEAHL
CCCCCCC[NH2+]CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000036176055	696129949	/nfs/dbraw/zinc/12/99/49/696129949.db2.gz	WRMHTOUCTOHPIY-UHFFFAOYSA-N	-3	3	303.232	1.228	50	30	in-vitro	DDEAHL
O=C([O-])Cc1sc(NN=CC=Cc2ccccc2)nc1[O-]	ZINC000008691570	406793277	/nfs/dbraw/zinc/79/32/77/406793277.db2.gz	MDTSDNQPTIRIRQ-MMRDTSDASA-N	-2	3	303.343	1.748	50	30		DDEAHL
O=C([O-])Cc1sc([N-][NH+]=CC=Cc2ccccc2)nc1[O-]	ZINC000008691570	406793280	/nfs/dbraw/zinc/79/32/80/406793280.db2.gz	MDTSDNQPTIRIRQ-MMRDTSDASA-N	-2	3	303.343	1.748	50	30		DDEAHL
Cc1cc(=O)[n-]c(NN=Cc2cc(Br)ccc2[O-])n1	ZINC000009140099	406803374	/nfs/dbraw/zinc/80/33/74/406803374.db2.gz	FUEYAMPVHZVECP-MKMNVTDBSA-N	-2	3	323.150	1.992	50	30		DDEAHL
CC(C)C(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1	ZINC000000288910	406637873	/nfs/dbraw/zinc/63/78/73/406637873.db2.gz	DMYDBWXDKWHZQH-UHFFFAOYSA-N	-2	3	320.392	1.359	50	30		DDEAHL
O=c1cn[n-]c(N/N=C/c2cc(Br)ccc2[O-])n1	ZINC000004370232	181103463	/nfs/dbraw/zinc/10/34/63/181103463.db2.gz	BQXOGORSLSEDPX-UUILKARUSA-N	-2	3	310.111	1.079	50	30		DDEAHL
C=CCN=C([S-])NN=Cc1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000004136293	406721988	/nfs/dbraw/zinc/72/19/88/406721988.db2.gz	JEQYMISIIJUMRE-UHFFFAOYSA-N	-2	3	310.335	1.704	50	30		DDEAHL
Cc1n[n-]c(N/N=C/c2cc(Br)ccc2[O-])nc1=O	ZINC000015015598	406878907	/nfs/dbraw/zinc/87/89/07/406878907.db2.gz	QODAIQABCVSDHD-WLRTZDKTSA-N	-2	3	324.138	1.387	50	30		DDEAHL
CC(C)C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)s1)C(=O)[O-]	ZINC000230322702	407689443	/nfs/dbraw/zinc/68/94/43/407689443.db2.gz	NQZXEVGRTFSZGR-SECBINFHSA-N	-2	3	302.377	1.397	50	30		DDEAHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncccc1[O-]	ZINC000072314763	191120607	/nfs/dbraw/zinc/12/06/07/191120607.db2.gz	IDKWPDLIAWDUEN-UHFFFAOYSA-N	-2	3	312.329	1.535	50	30		DDEAHL