smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])Cn1c(CCCC[C@@H]2Nc3ccccc3N2CC(=O)[O-])nc2ccccc21	ZINC000082086760	559036820	/nfs/dbraw/zinc/03/68/20/559036820.db2.gz	KNPJDMMWBAKOJL-LJQANCHMSA-N	-2	0	408.458	3.177	40	0		HGABRL
Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)o1	ZINC000008477273	569341568	/nfs/dbraw/zinc/34/15/68/569341568.db2.gz	CLAYUNKMXQSXEU-GZTJUZNOSA-N	-2	0	408.410	3.358	40	0		HGABRL
O=C([O-])c1ccccc1NC(=O)c1cc(S(=O)(=O)[N-]c2cccc(O)c2)cs1	ZINC000013996909	558611443	/nfs/dbraw/zinc/61/14/43/558611443.db2.gz	XBHXZNDDVDDFJH-UHFFFAOYSA-N	-2	0	418.452	3.205	40	0		HGABRL
CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222759963	568525706	/nfs/dbraw/zinc/52/57/06/568525706.db2.gz	QJIQZEGMWIWZOD-MSOLQXFVSA-N	-2	0	423.450	3.340	40	0		HGABRL
Cc1cc2c(cc1O[C@@H](C)C(=O)[O-])occ(-c1ccc(O[C@H](C)C(=O)[O-])cc1)c2=O	ZINC000263583667	568823904	/nfs/dbraw/zinc/82/39/04/568823904.db2.gz	SNPKPSDVBDSFEQ-OLZOCXBDSA-N	-2	0	412.394	3.472	40	0		HGABRL
O=C([O-])c1ccc(Cl)c(-c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])o2)c1	ZINC000028630525	569350328	/nfs/dbraw/zinc/35/03/28/569350328.db2.gz	PBCROWHKXJEEEU-GORDUTHDSA-N	-2	0	403.734	3.166	40	0		HGABRL
CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222760020	568525717	/nfs/dbraw/zinc/52/57/17/568525717.db2.gz	QJIQZEGMWIWZOD-ZWKOTPCHSA-N	-2	0	423.450	3.340	40	0		HGABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)c1C	ZINC000020470327	568610778	/nfs/dbraw/zinc/61/07/78/568610778.db2.gz	VNIBSSFGBSZGEN-UHFFFAOYSA-N	-2	0	415.427	3.043	40	0		HGABRL
CCCCn1cnnc1[N-]S(=O)(=O)c1cc(C)c(Cl)cc1SCC(=O)[O-]	ZINC000001637835	557278030	/nfs/dbraw/zinc/27/80/30/557278030.db2.gz	RWAGUBKMSDEUSL-UHFFFAOYSA-N	-2	0	418.928	3.018	40	0		HGABRL
CCc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C(=O)[N-]C2=S)cc1	ZINC000035190024	569351706	/nfs/dbraw/zinc/35/17/06/569351706.db2.gz	SEMUWILWBJIJKD-GZTJUZNOSA-N	-2	0	410.451	3.384	40	0		HGABRL
Cc1cc2c(cc1O[C@@H](C)C(=O)[O-])occ(-c1ccc(O[C@@H](C)C(=O)[O-])cc1)c2=O	ZINC000263583669	568823980	/nfs/dbraw/zinc/82/39/80/568823980.db2.gz	SNPKPSDVBDSFEQ-STQMWFEESA-N	-2	0	412.394	3.472	40	0		HGABRL
CC[C@@](C)(CC(=O)[O-])CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000001670886	557279747	/nfs/dbraw/zinc/27/97/47/557279747.db2.gz	KQYLNLYUSFQJQN-QGZVFWFLSA-N	-2	0	411.505	3.164	40	0		HGABRL
O=C([O-])CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O	ZINC000409137423	560682650	/nfs/dbraw/zinc/68/26/50/560682650.db2.gz	VCTRVTDLYVLIBV-AWNIVKPZSA-N	-2	0	407.787	3.419	40	0		HGABRL
Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1	ZINC000100763577	560726250	/nfs/dbraw/zinc/72/62/50/560726250.db2.gz	RQVGNTTVCVTBNI-TXEJJXNPSA-N	-2	0	407.850	3.010	40	0		HGABRL
O=C([O-])c1ccccc1NC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2)cs1	ZINC000057762999	568496990	/nfs/dbraw/zinc/49/69/90/568496990.db2.gz	JFTDPQQYHDSCDK-UHFFFAOYSA-N	-2	0	402.453	3.499	40	0		HGABRL
O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O	ZINC000409130365	560681750	/nfs/dbraw/zinc/68/17/50/560681750.db2.gz	HLNVDBLGMYYUET-CXUHLZMHSA-N	-2	0	413.407	3.085	40	0		HGABRL
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000007468842	569337662	/nfs/dbraw/zinc/33/76/62/569337662.db2.gz	YWSWIFIJWFVFFS-XDHOZWIPSA-N	-2	0	421.453	3.197	40	0		HGABRL
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)o1	ZINC000008477272	569341576	/nfs/dbraw/zinc/34/15/76/569341576.db2.gz	CBLRBDFCKGQJGP-GZTJUZNOSA-N	-2	0	408.410	3.358	40	0		HGABRL
Cc1ccc2c(c1)c1nnc(SCc3ccc(CC(=O)[O-])cc3)nc1n2CC(=O)[O-]	ZINC000001331182	560574336	/nfs/dbraw/zinc/57/43/36/560574336.db2.gz	UXKPLFVZCAUZQB-UHFFFAOYSA-N	-2	0	422.466	3.292	40	0		HGABRL
O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O	ZINC000409138406	560682814	/nfs/dbraw/zinc/68/28/14/560682814.db2.gz	BHIRHKLHWMKGON-CXUHLZMHSA-N	-2	0	413.407	3.085	40	0		HGABRL
Cc1cc2c(cc1O[C@H](C)C(=O)[O-])occ(-c1ccc(O[C@@H](C)C(=O)[O-])cc1)c2=O	ZINC000263583668	568823920	/nfs/dbraw/zinc/82/39/20/568823920.db2.gz	SNPKPSDVBDSFEQ-QWHCGFSZSA-N	-2	0	412.394	3.472	40	0		HGABRL
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)o1	ZINC000107954687	569353201	/nfs/dbraw/zinc/35/32/01/569353201.db2.gz	MYEIAJRBIBGKCP-LICLKQGHSA-N	-2	0	420.377	3.208	40	0		HGABRL
COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1	ZINC000014224255	558638628	/nfs/dbraw/zinc/63/86/28/558638628.db2.gz	YSPWETLZIDUTLJ-UHFFFAOYSA-N	-2	0	424.525	3.358	40	0		HGABRL
O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1	ZINC000036664996	558800979	/nfs/dbraw/zinc/80/09/79/558800979.db2.gz	IKAOYKBYSTULCQ-XSLAGTTESA-N	-2	0	416.474	3.346	40	0		HGABRL
CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222760089	568525674	/nfs/dbraw/zinc/52/56/74/568525674.db2.gz	QJIQZEGMWIWZOD-QZTJIDSGSA-N	-2	0	423.450	3.340	40	0		HGABRL
Cc1ccc(-c2coc3cc(O[C@@H](C)C(=O)[O-])cc(O[C@H](C)C(=O)[O-])c3c2=O)cc1	ZINC000263583510	568823968	/nfs/dbraw/zinc/82/39/68/568823968.db2.gz	FFJMMBJPBRMULW-QWHCGFSZSA-N	-2	0	412.394	3.472	40	0		HGABRL
CCc1nc(SC(=Cc2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)[O-])n[nH]1	ZINC000408632220	557577893	/nfs/dbraw/zinc/57/78/93/557577893.db2.gz	OUCOBILTFYSELD-YHYXMXQVSA-N	-2	0	418.258	3.355	40	0		HGABRL
Cc1cc(C=C2C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000033721996	569351127	/nfs/dbraw/zinc/35/11/27/569351127.db2.gz	DFHNELOVTAHGIJ-AUWJEWJLSA-N	-2	0	401.806	3.378	40	0		HGABRL
O=S(=O)([N-][N-]S(=O)(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1	ZINC000001715193	557282508	/nfs/dbraw/zinc/28/25/08/557282508.db2.gz	BFGDZQAOPJDQQB-UHFFFAOYSA-N	-2	0	412.492	3.165	40	0		HGABRL
O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1	ZINC000007615688	557751986	/nfs/dbraw/zinc/75/19/86/557751986.db2.gz	IKAOYKBYSTULCQ-MHORFTMASA-N	-2	0	416.474	3.346	40	0		HGABRL
CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC(=O)[O-]	ZINC000136781952	559290456	/nfs/dbraw/zinc/29/04/56/559290456.db2.gz	LOBZKJGASGFCFC-AQBXLNQDSA-N	-2	0	404.469	3.423	40	0		HGABRL
Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CCC(=O)NC[C@H]1CC[C@@H](C(=O)[O-])CC1	ZINC000217465686	568472137	/nfs/dbraw/zinc/47/21/37/568472137.db2.gz	HZVGPXGUCCXZIQ-JOCQHMNTSA-N	-2	0	421.877	3.400	40	0		HGABRL
O=C([O-])c1ccc(-n2cccc2C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1	ZINC000033663465	569350960	/nfs/dbraw/zinc/35/09/60/569350960.db2.gz	ODWFNBWRKHHVSQ-GZTJUZNOSA-N	-2	0	405.366	3.271	40	0		HGABRL
O=C([O-])c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1	ZINC000013678137	558565085	/nfs/dbraw/zinc/56/50/85/558565085.db2.gz	DLSFUHIOSLORLR-UHFFFAOYSA-N	-2	0	402.453	3.499	40	0		HGABRL
O=C([O-])c1cccc(-n2cccc2C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c1	ZINC000034897137	569351654	/nfs/dbraw/zinc/35/16/54/569351654.db2.gz	RYLXFIGIICIEKT-GZTJUZNOSA-N	-2	0	405.366	3.271	40	0		HGABRL
Cc1cc(S(=O)(=O)[O-])c(NC(=O)c2oc3cc([O-])ccc3c(=O)c2C)cc1Cl	ZINC000001631442	557277498	/nfs/dbraw/zinc/27/74/98/557277498.db2.gz	CEQYEVNGXMVCSE-UHFFFAOYSA-N	-2	0	423.830	3.268	40	0		HGABRL
COC(=O)c1cc(O)cc([O-])c1C(=O)c1c([O-])c(Cl)c(C)c(Cl)c1OC	ZINC000031158131	291236274	/nfs/dbraw/zinc/23/62/74/291236274.db2.gz	IPUONOHBPFSQMA-UHFFFAOYSA-N	-2	0	401.198	3.445	40	0	biogenic,in-vitro	HGABRL
Cc1ccc(-c2coc3cc(O[C@H](C)C(=O)[O-])cc(O[C@@H](C)C(=O)[O-])c3c2=O)cc1	ZINC000263583509	568823973	/nfs/dbraw/zinc/82/39/73/568823973.db2.gz	FFJMMBJPBRMULW-OLZOCXBDSA-N	-2	0	412.394	3.472	40	0		HGABRL
O=C([O-])Cc1c(-c2n[nH]c(-c3ccccc3)c2CC(=O)[O-])n[nH]c1-c1ccccc1	ZINC000005479266	557656345	/nfs/dbraw/zinc/65/63/45/557656345.db2.gz	PYTHVCSWBVFCOD-UHFFFAOYSA-N	-2	0	402.410	3.388	40	0		HGABRL
O=C([O-])Cn1c(CCCC[C@H]2Nc3ccccc3N2CC(=O)[O-])nc2ccccc21	ZINC000082086763	559036825	/nfs/dbraw/zinc/03/68/25/559036825.db2.gz	KNPJDMMWBAKOJL-IBGZPJMESA-N	-2	0	408.458	3.177	40	0		HGABRL
O=C([O-])CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O	ZINC000408961330	560658197	/nfs/dbraw/zinc/65/81/97/560658197.db2.gz	RPJCLPPZMSZWHD-SXGWCWSVSA-N	-2	0	413.407	3.085	40	0		HGABRL
CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1	ZINC000226856555	568824492	/nfs/dbraw/zinc/82/44/92/568824492.db2.gz	UAUJGYWKOPSJAN-UHFFFAOYSA-N	-2	0	407.444	3.087	40	0		HGABRL
CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222759905	568525665	/nfs/dbraw/zinc/52/56/65/568525665.db2.gz	QJIQZEGMWIWZOD-ROUUACIJSA-N	-2	0	423.450	3.340	40	0		HGABRL
Cc1ccc(-c2coc3cc(O[C@H](C)C(=O)[O-])cc(O[C@H](C)C(=O)[O-])c3c2=O)cc1	ZINC000263583508	568823879	/nfs/dbraw/zinc/82/38/79/568823879.db2.gz	FFJMMBJPBRMULW-CHWSQXEVSA-N	-2	0	412.394	3.472	40	0		HGABRL
O=C1[N-]C(=O)N(C2CCCC2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Br)c1	ZINC000008477250	560563494	/nfs/dbraw/zinc/56/34/94/560563494.db2.gz	YKHYGAGKKDILNA-BJMVGYQFSA-N	-2	0	413.655	3.213	40	0		HGABRL
Cc1ccc(-c2coc3cc(O[C@@H](C)C(=O)[O-])cc(O[C@@H](C)C(=O)[O-])c3c2=O)cc1	ZINC000263583511	568824000	/nfs/dbraw/zinc/82/40/00/568824000.db2.gz	FFJMMBJPBRMULW-STQMWFEESA-N	-2	0	412.394	3.472	40	0		HGABRL
Cc1n[nH]c(SC(=Cc2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)[O-])n1	ZINC000006588229	569333550	/nfs/dbraw/zinc/33/35/50/569333550.db2.gz	BTTHXVHZSJEGRG-WMZJFQQLSA-N	-2	0	404.231	3.101	40	0		HGABRL
CCc1nnc(C2=C([O-])C(=Cc3ccc(OCCC(=O)[O-])cc3)SC2=N)s1	ZINC000137249847	559291279	/nfs/dbraw/zinc/29/12/79/559291279.db2.gz	MJZPBEFJAUFLMJ-MJSFNCRCSA-N	-2	0	403.485	3.372	40	0		HGABRL
COC(=O)c1cc2cc([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3F)ccc2s1	ZINC000223370609	568546653	/nfs/dbraw/zinc/54/66/53/568546653.db2.gz	FRDZFSVIIJGJBZ-UHFFFAOYSA-N	-2	0	409.416	3.326	40	0		HGABRL
CC[C@](C)(CC(=O)[O-])CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000005420205	557652850	/nfs/dbraw/zinc/65/28/50/557652850.db2.gz	KQYLNLYUSFQJQN-KRWDZBQOSA-N	-2	0	411.505	3.164	40	0		HGABRL
Cc1nnc(S/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)[O-])o1	ZINC000007603701	569337845	/nfs/dbraw/zinc/33/78/45/569337845.db2.gz	SGQFRGVRHWTFIP-WMZJFQQLSA-N	-2	0	405.215	3.366	40	0		HGABRL
Cc1cc2c(cc1O[C@H](C)C(=O)[O-])occ(-c1ccc(O[C@H](C)C(=O)[O-])cc1)c2=O	ZINC000263583666	568823941	/nfs/dbraw/zinc/82/39/41/568823941.db2.gz	SNPKPSDVBDSFEQ-CHWSQXEVSA-N	-2	0	412.394	3.472	40	0		HGABRL
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)o1	ZINC000008477270	569341570	/nfs/dbraw/zinc/34/15/70/569341570.db2.gz	QQIWCLDXJMRXSB-GZTJUZNOSA-N	-2	0	408.410	3.358	40	0		HGABRL
O=C([O-])CNc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2ccccc2)n1	ZINC000328967940	568970350	/nfs/dbraw/zinc/97/03/50/568970350.db2.gz	CWMYFENWJRYMSL-UHFFFAOYSA-N	-2	0	405.241	3.240	40	0		HGABRL
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccccc1C(=O)[O-]	ZINC000007468855	569337621	/nfs/dbraw/zinc/33/76/21/569337621.db2.gz	LQJZYHDHRPKBFI-LDADJPATSA-N	-2	0	421.453	3.197	40	0		HGABRL