smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#C[C@@](CC(=O)[O-])(C(=O)[O-])C(c1cccc2ccccc21)c1cccc2ccccc21	ZINC000001673203	526501401	/nfs/dbraw/zinc/50/14/01/526501401.db2.gz	SSSHKGVGRLLUNR-AREMUKBSSA-N	-2	0	409.441	5.194	40	30		HKEBRL
N#C[C@](CC(=O)[O-])(C(=O)[O-])C(c1cccc2ccccc21)c1cccc2ccccc21	ZINC000002037084	557300074	/nfs/dbraw/zinc/30/00/74/557300074.db2.gz	SSSHKGVGRLLUNR-SANMLTNESA-N	-2	0	409.441	5.194	40	30		HKEBRL
Cc1cc2nc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3[O-])oc2c(C)c1	ZINC000003032261	568844925	/nfs/dbraw/zinc/84/49/25/568844925.db2.gz	BIZFDLKQSRECEO-FOKLQQMPSA-N	-2	0	403.394	5.182	40	30		HKEBRL
CCc1ccc2oc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3[O-])nc2c1	ZINC000004756492	560608614	/nfs/dbraw/zinc/60/86/14/560608614.db2.gz	ZVVQAFQECJXCIZ-FSJBWODESA-N	-2	0	403.394	5.127	40	30		HKEBRL
Cc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(Cl)c4[O-])ccc3[O-])nc2c1	ZINC000013476673	560811020	/nfs/dbraw/zinc/81/10/20/560811020.db2.gz	OHILUCKVGCQOHR-AUEPDCJTSA-N	-2	0	423.812	5.527	40	30		HKEBRL
Cc1cc2nc(-c3cc(/N=C\c4cccc([N+](=O)[O-])c4[O-])ccc3[O-])oc2cc1C	ZINC000014920102	558679350	/nfs/dbraw/zinc/67/93/50/558679350.db2.gz	SYJQMDFRFMFLEG-KSEXSDGBSA-N	-2	0	403.394	5.182	40	30		HKEBRL
O=C([O-])CSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2s1	ZINC000016431006	558791134	/nfs/dbraw/zinc/79/11/34/558791134.db2.gz	NHOFZXZKLLXECQ-KPSZGOFPSA-N	-2	0	413.307	5.236	40	30		HKEBRL
CCCCCCCCCCCCCCCCCCOC[C@H](O)COP(=O)([O-])[O-]	ZINC000032839036	519996333	/nfs/dbraw/zinc/99/63/33/519996333.db2.gz	HUUYDUFSUADEJQ-NRFANRHFSA-N	-2	0	424.559	5.735	40	30	in-vitro	HKEBRL
Cc1ccc2oc(-c3cc(/N=C\c4cc([N+](=O)[O-])cc(C)c4[O-])ccc3[O-])nc2c1	ZINC000035183095	524085584	/nfs/dbraw/zinc/08/55/84/524085584.db2.gz	JVAHNSZGGMUUGU-KSEXSDGBSA-N	-2	0	403.394	5.182	40	30		HKEBRL
CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(=O)([O-])[O-]	ZINC000038153251	541108467	/nfs/dbraw/zinc/10/84/67/541108467.db2.gz	BCSUWOZFWWBYSX-KTKRTIGZSA-N	-2	0	405.516	5.249	40	30		HKEBRL
O=C([O-])c1ccc(COc2ccccc2/C=N/c2cc(C(=O)[O-])ccc2Cl)cc1	ZINC000059104622	568700466	/nfs/dbraw/zinc/70/04/66/568700466.db2.gz	ZSALNBLYBAPIBQ-WYMPLXKRSA-N	-2	0	409.825	5.066	40	30		HKEBRL
O=C([O-])c1ccc(COc2ccccc2/C=N/c2ccc(C(=O)[O-])c(Cl)c2)cc1	ZINC000059105166	568700432	/nfs/dbraw/zinc/70/04/32/568700432.db2.gz	XEFFRUFMQYIHCD-WYMPLXKRSA-N	-2	0	409.825	5.066	40	30		HKEBRL
Cc1cc(/C=N/c2cc(Cl)ccc2C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059247733	568702939	/nfs/dbraw/zinc/70/29/39/568702939.db2.gz	SPSOIOSUMLGJMU-BHGWPJFGSA-N	-2	0	410.857	5.203	40	30		HKEBRL
Cc1cc(/C=N/c2ccc(C(C)C)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059248021	568703215	/nfs/dbraw/zinc/70/32/15/568703215.db2.gz	NDPRQFIJYPAPFR-DHRITJCHSA-N	-2	0	404.466	5.365	40	30		HKEBRL
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2C)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000059248556	568703198	/nfs/dbraw/zinc/70/31/98/568703198.db2.gz	RUWQPZUJTSHTEY-BHGWPJFGSA-N	-2	0	410.857	5.203	40	30		HKEBRL
Cc1cc(/C=N/c2ccc(C)c(Cl)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059250104	568703472	/nfs/dbraw/zinc/70/34/72/568703472.db2.gz	JHQMWCKPMBMPGR-BHGWPJFGSA-N	-2	0	410.857	5.203	40	30		HKEBRL
Cc1cc(/C=N/c2cccc(Cl)c2C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059302098	568705134	/nfs/dbraw/zinc/70/51/34/568705134.db2.gz	VLYMPDSYJFLNAB-BHGWPJFGSA-N	-2	0	410.857	5.203	40	30		HKEBRL
Cc1cc(/C=N/c2cccc3ccccc32)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059303120	568705081	/nfs/dbraw/zinc/70/50/81/568705081.db2.gz	FQNBCANVSYKQSG-VULFUBBASA-N	-2	0	412.445	5.394	40	30		HKEBRL
Cc1cc(/C=N/c2ccc(F)c(Cl)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059678754	568709941	/nfs/dbraw/zinc/70/99/41/568709941.db2.gz	RFFNRJYQMXNWRM-YSURURNPSA-N	-2	0	414.820	5.034	40	30		HKEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2C)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000059679590	568710122	/nfs/dbraw/zinc/71/01/22/568710122.db2.gz	CCKNGCAQQCGPCB-BHGWPJFGSA-N	-2	0	410.857	5.203	40	30		HKEBRL
CCCCCCCCCCC=C1C(=O)C(=Nc2cccc(C(=O)[O-])c2)C=C([O-])C1O	ZINC000100393412	519985797	/nfs/dbraw/zinc/98/57/97/519985797.db2.gz	BJTQZZRJNKCONN-UHFFFAOYSA-N	-2	0	413.514	5.565	40	30	biogenic,in-vitro	HKEBRL
CCCCCCCCCCC=C1C(=O)C(=Nc2ccc(C(=O)[O-])cc2)C=C([O-])C1O	ZINC000100393415	560052703	/nfs/dbraw/zinc/05/27/03/560052703.db2.gz	DLQBMQYBKLWILL-UHFFFAOYSA-N	-2	0	413.514	5.565	40	30	biogenic,in-vitro	HKEBRL
CCc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(OC)c4O)ccc3[O-])nc2c1	ZINC000100929925	559141895	/nfs/dbraw/zinc/14/18/95/559141895.db2.gz	FPWMMTMMCDBFNV-BRJLIKDPSA-N	-2	0	422.868	5.881	40	30		HKEBRL
CCCCCCCCCCCCSC(=S)N(CCC(=O)[O-])CCC(=O)[O-]	ZINC000100934596	559141977	/nfs/dbraw/zinc/14/19/77/559141977.db2.gz	ZIYNNDQWPNJCSS-UHFFFAOYSA-N	-2	0	405.626	5.177	40	30		HKEBRL
O=C([O-])c1ccc(Cn2cc(/C=N/c3cc(C(=O)[O-])ccc3Cl)c3ccccc32)o1	ZINC000408542348	558487533	/nfs/dbraw/zinc/48/75/33/558487533.db2.gz	LACXORKZALNRBD-YSURURNPSA-N	-2	0	422.824	5.083	40	30		HKEBRL
O=C([O-])c1ccc(Cn2cc(/C=N\c3ccc(Cl)c(C(=O)[O-])c3)c3ccccc32)o1	ZINC000408543958	558491378	/nfs/dbraw/zinc/49/13/78/558491378.db2.gz	UBCDQRQIBJAGIN-VROXFSQNSA-N	-2	0	422.824	5.083	40	30		HKEBRL
Cc1cc(/C=N\c2ccc3ccccc3c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408846335	560646549	/nfs/dbraw/zinc/64/65/49/560646549.db2.gz	ISZHLHOLWYPPBX-WGARJPEWSA-N	-2	0	412.445	5.394	40	30		HKEBRL
Cc1cc(/C=N\c2ccc(C(C)(C)C)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408846381	560646526	/nfs/dbraw/zinc/64/65/26/560646526.db2.gz	KCOUMEWFVQPLRJ-WGARJPEWSA-N	-2	0	418.493	5.539	40	30		HKEBRL
CCCCc1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1	ZINC000408846777	560646553	/nfs/dbraw/zinc/64/65/53/560646553.db2.gz	KWRRGQXMCLMXEQ-CVKSISIWSA-N	-2	0	418.493	5.584	40	30		HKEBRL
Cc1cc(/C=N/c2ccccc2C(C)C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408849719	558684177	/nfs/dbraw/zinc/68/41/77/558684177.db2.gz	YPDPIQBOGYTHMU-DHRITJCHSA-N	-2	0	404.466	5.365	40	30		HKEBRL
CC[C@H](C)c1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1	ZINC000408851050	560647258	/nfs/dbraw/zinc/64/72/58/560647258.db2.gz	VDZXXWAIAABFGI-IXORVSQSSA-N	-2	0	418.493	5.755	40	30		HKEBRL
CC[C@@H](C)c1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1	ZINC000408851051	558684367	/nfs/dbraw/zinc/68/43/67/558684367.db2.gz	VDZXXWAIAABFGI-NXYZXBHKSA-N	-2	0	418.493	5.755	40	30		HKEBRL
Cc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000408857919	558693537	/nfs/dbraw/zinc/69/35/37/558693537.db2.gz	QCOYBVOJFHOAAI-MYKKPKGFSA-N	-2	0	410.857	5.203	40	30		HKEBRL
Cc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408913509	558733925	/nfs/dbraw/zinc/73/39/25/558733925.db2.gz	LLSRITANBOOHBB-BHGWPJFGSA-N	-2	0	410.857	5.203	40	30		HKEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2C)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408936810	560656050	/nfs/dbraw/zinc/65/60/50/560656050.db2.gz	GEXJYIUHSKQRMW-BHGWPJFGSA-N	-2	0	410.857	5.203	40	30		HKEBRL
Cc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408946006	560656488	/nfs/dbraw/zinc/65/64/88/560656488.db2.gz	OPRYHFQGXJAULC-MYKKPKGFSA-N	-2	0	410.857	5.203	40	30		HKEBRL
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2C)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408946554	560656839	/nfs/dbraw/zinc/65/68/39/560656839.db2.gz	PAHGSGCRHOJADE-BHGWPJFGSA-N	-2	0	410.857	5.203	40	30		HKEBRL
O=C([O-])c1ccc(COc2ccccc2/C=N\c2ccc(Cl)c(C(=O)[O-])c2)cc1	ZINC000408961038	558768895	/nfs/dbraw/zinc/76/88/95/558768895.db2.gz	QDWUOYLXRCCEPK-MSXFZWOLSA-N	-2	0	409.825	5.066	40	30		HKEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2	ZINC000409386060	560719841	/nfs/dbraw/zinc/71/98/41/560719841.db2.gz	NXQXKCRSHXCRSO-WYMPLXKRSA-N	-2	0	422.506	5.181	40	30		HKEBRL
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2	ZINC000409387873	560720149	/nfs/dbraw/zinc/72/01/49/560720149.db2.gz	XRBSNIPFTLSSMF-WYMPLXKRSA-N	-2	0	422.506	5.181	40	30		HKEBRL