smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1nc(SC(=Cc2cc(C)n(C)c2C)C(=O)[O-])n[n-]1	ZINC000007342535	398361582	/nfs/dbraw/zinc/36/15/82/398361582.db2.gz	ZZFIAWSCAGYJGA-XFFZJAGNSA-N	-2	3	306.391	2.540	40	0		DFABHL
COc1cc([O-])cc2oc(=O)c(-c3ccc([O-])cc3O)cc12	ZINC000105741014	194122706	/nfs/dbraw/zinc/12/27/06/194122706.db2.gz	FTOHMMMSWYNATM-UHFFFAOYSA-N	-2	3	300.266	2.585	40	0		DFABHL
CCCc1nc(SC(=Cc2cccc(OC)c2)C(=O)[O-])n[n-]1	ZINC000007342281	398361627	/nfs/dbraw/zinc/36/16/27/398361627.db2.gz	KBYWXQCIARFIEW-XFXZXTDPSA-N	-2	3	319.386	2.984	40	0		DFABHL
COc1cccc(C([N-]c2nncs2)[N-]c2nncs2)c1	ZINC000001590495	425583194	/nfs/dbraw/zinc/58/31/94/425583194.db2.gz	NXCLQIMZBRRXIG-UHFFFAOYSA-N	-2	3	320.403	2.621	40	0		DFABHL
O=C([O-])c1cnc(-c2cccc(COc3ccccc3)c2)[n-]c1=O	ZINC000225327658	426598238	/nfs/dbraw/zinc/59/82/38/426598238.db2.gz	WAOQQACGTXZLDI-UHFFFAOYSA-N	-2	3	322.320	2.714	40	0		DFABHL
CCCc1nc(SC(=Cc2ccccc2OC)C(=O)[O-])n[n-]1	ZINC000007342218	398361232	/nfs/dbraw/zinc/36/12/32/398361232.db2.gz	JURRGJAHGNSNAV-XFXZXTDPSA-N	-2	3	319.386	2.984	40	0		DFABHL
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc([O-])cc(=O)[n-]1	ZINC000016385474	425785994	/nfs/dbraw/zinc/78/59/94/425785994.db2.gz	JUCUGLNXZNSXQV-UHFFFAOYSA-N	-2	3	315.116	2.839	40	0		DFABHL
CCCc1nc(SC(=Cc2ccc(O)cc2)C(=O)[O-])n[n-]1	ZINC000007342223	398361296	/nfs/dbraw/zinc/36/12/96/398361296.db2.gz	HMIJHIQWCZLDNU-FLIBITNWSA-N	-2	3	305.359	2.681	40	0		DFABHL
CCc1nc(SC(=Cc2ccc(OC)cc2C)C(=O)[O-])n[n-]1	ZINC000007342528	398361353	/nfs/dbraw/zinc/36/13/53/398361353.db2.gz	DNWIZWKCBNFLHC-WQLSENKSSA-N	-2	3	319.386	2.902	40	0		DFABHL
O=C([O-])c1n[nH]c(-c2ccc(O)cc2[O-])c1Oc1ccccc1	ZINC000005323829	181229885	/nfs/dbraw/zinc/22/98/85/181229885.db2.gz	FOLPPWACKXXEJD-UHFFFAOYSA-N	-2	3	312.281	2.978	40	0		DFABHL
Cc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c(C)c1	ZINC000007053136	257218661	/nfs/dbraw/zinc/21/86/61/257218661.db2.gz	CAXIHHIOQRHRMD-UHFFFAOYSA-N	-2	3	323.345	2.942	40	0		DFABHL
CCc1nc(SC(=Cc2ccc(OC)cc2)C(=O)[O-])n[n-]1	ZINC000007342435	398361440	/nfs/dbraw/zinc/36/14/40/398361440.db2.gz	NUKURUBKOIIITH-FLIBITNWSA-N	-2	3	305.359	2.594	40	0		DFABHL
CC(C)(C)OC(=O)N[C@H](Cc1ccc([O-])cc1Cl)C(=O)[O-]	ZINC000015442622	182002357	/nfs/dbraw/zinc/00/23/57/182002357.db2.gz	DEAWWFIDLVAZKH-LLVKDONJSA-N	-2	3	315.753	2.566	40	0		DFABHL
O=C([O-])CCc1cnc(-c2cc(Cl)cc(Cl)c2)[n-]c1=O	ZINC000223447294	542885443	/nfs/dbraw/zinc/88/54/43/542885443.db2.gz	RNIFXHMIOUNAFD-UHFFFAOYSA-N	-2	3	313.140	2.761	40	0		DFABHL
CCc1nc(SC(=Cc2ccc(C)c(OC)c2)C(=O)[O-])n[n-]1	ZINC000007342486	398361567	/nfs/dbraw/zinc/36/15/67/398361567.db2.gz	ZVQKJPXGIOFFOM-WQLSENKSSA-N	-2	3	319.386	2.902	40	0		DFABHL
Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	ZINC000006502375	181346707	/nfs/dbraw/zinc/34/67/07/181346707.db2.gz	OPVIGLLLCMPCAF-UHFFFAOYSA-N	-2	3	323.345	2.942	40	0		DFABHL
O=C([O-])c1ccc(NC(=S)NCc2ccccc2)c([O-])c1	ZINC000408586793	257229395	/nfs/dbraw/zinc/22/93/95/257229395.db2.gz	QWOUWTLYZAKPMJ-UHFFFAOYSA-N	-2	3	302.355	2.577	40	0		DFABHL
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1OC	ZINC000006018693	181306561	/nfs/dbraw/zinc/30/65/61/181306561.db2.gz	AOLOMULCAJQEIG-UHFFFAOYSA-N	-2	3	314.293	2.888	40	0		DFABHL
CCCc1nc(SC(=Cc2cccc(O)c2)C(=O)[O-])n[n-]1	ZINC000007342225	398361336	/nfs/dbraw/zinc/36/13/36/398361336.db2.gz	OAXDYZABCLTKGD-FLIBITNWSA-N	-2	3	305.359	2.681	40	0		DFABHL
CCCc1nc(SC(=Cc2cc(C)n(C)c2C)C(=O)[O-])n[n-]1	ZINC000007342312	398361422	/nfs/dbraw/zinc/36/14/22/398361422.db2.gz	SWADYDFZUFXCJK-WQLSENKSSA-N	-2	3	320.418	2.930	40	0		DFABHL
O=C([O-])CCc1cnc(Cc2cccc3ccccc32)[n-]c1=O	ZINC000223446400	542885714	/nfs/dbraw/zinc/88/57/14/542885714.db2.gz	MXINHYIMGVZXFK-UHFFFAOYSA-N	-2	3	308.337	2.531	40	0		DFABHL
Fc1cccc(C([N-]c2nncs2)[N-]c2nncs2)c1	ZINC000001592918	425582781	/nfs/dbraw/zinc/58/27/81/425582781.db2.gz	XPNIDJMCURYNLK-UHFFFAOYSA-N	-2	3	308.367	2.752	40	0		DFABHL
CCCc1nc(SC(=Cc2ccc(N(C)C)o2)C(=O)[O-])n[n-]1	ZINC000213375468	399205099	/nfs/dbraw/zinc/20/50/99/399205099.db2.gz	RSIJIFWOYGAKGC-NTMALXAHSA-N	-2	3	322.390	2.634	40	0		DFABHL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]C2CCCCCC2)c1	ZINC000037388172	425847869	/nfs/dbraw/zinc/84/78/69/425847869.db2.gz	GZQAHYRFBXYCDL-UHFFFAOYSA-N	-2	3	315.366	2.525	40	0		DFABHL
CCc1nc(SC(=Cc2ccccc2OC)C(=O)[O-])n[n-]1	ZINC000007342425	398361448	/nfs/dbraw/zinc/36/14/48/398361448.db2.gz	LXKRFWPHCZCAKC-FLIBITNWSA-N	-2	3	305.359	2.594	40	0		DFABHL
Cc1nnc(S/C(=C\c2cc(Cl)ccc2[O-])C(=O)[O-])o1	ZINC000007603446	398364187	/nfs/dbraw/zinc/36/41/87/398364187.db2.gz	ZFFHACSFIQTQNE-YHYXMXQVSA-N	-2	3	312.734	2.955	40	0		DFABHL
CCc1nc(SC(=Cc2cccc(OC)c2)C(=O)[O-])n[n-]1	ZINC000007342497	398361557	/nfs/dbraw/zinc/36/15/57/398361557.db2.gz	CFDSAGBRDQBQHH-FLIBITNWSA-N	-2	3	305.359	2.594	40	0		DFABHL
COc1ccc(-c2coc3cc([O-])c(OC)c([O-])c3c2=O)cc1	ZINC000006484558	181345165	/nfs/dbraw/zinc/34/51/65/181345165.db2.gz	VOOFPOMXNLNEOF-UHFFFAOYSA-N	-2	3	314.293	2.888	40	0	biogenic,in-vitro	DFABHL
O=C([O-])c1cc2c([n-]cc3c(=O)n(-c4ccccc4)nc2-3)s1	ZINC000104216570	304228141	/nfs/dbraw/zinc/22/81/41/304228141.db2.gz	YEQIDTWHOIALRC-UHFFFAOYSA-N	-2	3	311.322	2.578	40	0		DFABHL
O=C([O-])CCc1cnc(-c2ccc(Cl)c(Cl)c2)[n-]c1=O	ZINC000223447372	542885082	/nfs/dbraw/zinc/88/50/82/542885082.db2.gz	HNWVQFLPYAUAMQ-UHFFFAOYSA-N	-2	3	313.140	2.761	40	0		DFABHL
COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)ccc1O	ZINC000000519621	425566455	/nfs/dbraw/zinc/56/64/55/425566455.db2.gz	SCZVLDHREVKTSH-UHFFFAOYSA-N	-2	3	300.266	2.585	40	0	endogenous,in-man	DFABHL
COc1c([O-])cc([O-])c2c(=O)c(OC)c(-c3ccccc3)oc12	ZINC000014757320	425774456	/nfs/dbraw/zinc/77/44/56/425774456.db2.gz	OWQLBLNRUZULFV-UHFFFAOYSA-N	-2	3	314.293	2.888	40	0	endogenous,in-man	DFABHL
CC(C)(C)c1ccc(-c2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1	ZINC000223447437	542885275	/nfs/dbraw/zinc/88/52/75/542885275.db2.gz	XHEYVEHWTBJCRK-UHFFFAOYSA-N	-2	3	300.358	2.752	40	0		DFABHL
COc1c([O-])c2c([O-])cc(Oc3ccc(O)cc3)oc-2cc1=O	ZINC000005998556	181304455	/nfs/dbraw/zinc/30/44/55/181304455.db2.gz	NTKNGUAZSFAKEE-UHFFFAOYSA-N	-2	3	316.265	2.711	40	0	biogenic,in-vitro	DFABHL
O=C([O-])c1cccc(CSc2n[n-]c(-c3ccccn3)n2)c1	ZINC000408580913	257229583	/nfs/dbraw/zinc/22/95/83/257229583.db2.gz	FGVBYDZJINTWAZ-UHFFFAOYSA-N	-2	3	312.354	2.857	40	0		DFABHL
COc1ccc(NC(=S)Nc2ccc(C(=O)[O-])cc2[O-])cc1	ZINC000408585022	257229933	/nfs/dbraw/zinc/22/99/33/257229933.db2.gz	AQTMTWFOQUPJIG-UHFFFAOYSA-N	-2	3	318.354	2.908	40	0		DFABHL
O=C([O-])C(C=C(O)c1ccccc1)(Cc1ccccc1)C(=O)[O-]	ZINC000001684906	425585497	/nfs/dbraw/zinc/58/54/97/425585497.db2.gz	HJLLKGQASYBCEB-UHFFFAOYSA-N	-2	3	312.321	2.658	40	0		DFABHL
COc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2C)ccc1O	ZINC000048056979	425872991	/nfs/dbraw/zinc/87/29/91/425872991.db2.gz	JSXUEXXHGHIYCK-UHFFFAOYSA-N	-2	3	314.293	2.894	40	0		DFABHL
COc1ccc(-c2coc3cc([O-])cc([O-])c3c2=O)cc1O	ZINC000006484607	181345055	/nfs/dbraw/zinc/34/50/55/181345055.db2.gz	FPIOBTBNRZPWJW-UHFFFAOYSA-N	-2	3	300.266	2.585	40	0	endogenous,in-man	DFABHL
O=C([O-])c1ccc([O-])c(NC(=O)/C=C/c2ccc(F)cc2)c1	ZINC000170516956	257216908	/nfs/dbraw/zinc/21/69/08/257216908.db2.gz	QKGMGLDPVRNUAY-FPYGCLRLSA-N	-2	3	301.273	2.881	40	0		DFABHL
CCCc1[n-]c2nn(-c3ccccc3)c([O-])c2c(=O)c1Cl	ZINC000008018228	425657479	/nfs/dbraw/zinc/65/74/79/425657479.db2.gz	HFSKFSPLKOHEOL-UHFFFAOYSA-N	-2	3	303.749	2.613	40	0		DFABHL
COc1c(=O)cc2oc(-c3ccccc3)c(OC)c([O-])c-2c1[O-]	ZINC000014757287	425774362	/nfs/dbraw/zinc/77/43/62/425774362.db2.gz	RVOWLPGDGHUGHV-UHFFFAOYSA-N	-2	3	314.293	2.888	40	0	biogenic,in-vitro	DFABHL
CCCc1nc(SC(=Cc2ccc(OC)cc2)C(=O)[O-])n[n-]1	ZINC000007342226	398361698	/nfs/dbraw/zinc/36/16/98/398361698.db2.gz	IPCBMEGATDRKBJ-XFXZXTDPSA-N	-2	3	319.386	2.984	40	0		DFABHL
O=S(=O)([N-]c1ccc2ccccc2n1)c1ccc([O-])cc1	ZINC000014983433	425778895	/nfs/dbraw/zinc/77/88/95/425778895.db2.gz	NFPJZFYQVWPNNE-UHFFFAOYSA-N	-2	3	300.339	2.741	40	0		DFABHL
O=C([O-])c1ccc(NC(=O)/C=C/c2ccc(F)cc2)c([O-])c1	ZINC000170532429	257216915	/nfs/dbraw/zinc/21/69/15/257216915.db2.gz	YDAXTOFBFDHRTP-FPYGCLRLSA-N	-2	3	301.273	2.881	40	0		DFABHL
CCc1ccccc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	ZINC000007050674	425635047	/nfs/dbraw/zinc/63/50/47/425635047.db2.gz	YBGZOJQIAMBFSA-UHFFFAOYSA-N	-2	3	323.345	2.887	40	0		DFABHL
Cc1cc([O-])c2c(oc3cc(O)c4c(c32)COC4=O)c1C(=O)[O-]	ZINC000004802493	301369769	/nfs/dbraw/zinc/36/97/69/301369769.db2.gz	QZYZPZAPRHESDA-UHFFFAOYSA-N	-2	3	314.249	2.674	40	0		DFABHL
Cc1nc(-c2ccc(Cl)c(Cl)c2)[n-]c(=O)c1CC(=O)[O-]	ZINC000022124156	182309285	/nfs/dbraw/zinc/30/92/85/182309285.db2.gz	RAUIHRDGDKTKRV-UHFFFAOYSA-N	-2	3	313.140	2.679	40	0		DFABHL
CCOc1ccc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1	ZINC000007342457	398361383	/nfs/dbraw/zinc/36/13/83/398361383.db2.gz	VVASOQHSORUJBR-XFXZXTDPSA-N	-2	3	319.386	2.984	40	0		DFABHL
CCOc1ccccc1C=C(Sc1n[n-]c(CC)n1)C(=O)[O-]	ZINC000007342543	398361341	/nfs/dbraw/zinc/36/13/41/398361341.db2.gz	WAQGVPLPGIFEJY-XFXZXTDPSA-N	-2	3	319.386	2.984	40	0		DFABHL
COc1ccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c(C)c1	ZINC000084101472	542506197	/nfs/dbraw/zinc/50/61/97/542506197.db2.gz	QSYMSXVIHUQOAV-UHFFFAOYSA-N	-2	3	311.334	2.649	40	0		DFABHL
CSc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1	ZINC000064467701	184297410	/nfs/dbraw/zinc/29/74/10/184297410.db2.gz	OJOJNAXPSSOPAX-UHFFFAOYSA-N	-2	3	323.395	2.908	40	0		DFABHL
O=C([O-])c1ccc(CSc2n[n-]c(-c3ccccn3)n2)cc1	ZINC000408582663	257230025	/nfs/dbraw/zinc/23/00/25/257230025.db2.gz	OQHFFJFYDNEFCF-UHFFFAOYSA-N	-2	3	312.354	2.857	40	0		DFABHL
CCCc1[n-]c2nn(-c3ccc(F)cc3)c([O-])c2c(=O)c1Cl	ZINC000008021113	425657517	/nfs/dbraw/zinc/65/75/17/425657517.db2.gz	IVFPIGPWOLFBJX-UHFFFAOYSA-N	-2	3	321.739	2.752	40	0		DFABHL
CCc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1	ZINC000013362422	425754023	/nfs/dbraw/zinc/75/40/23/425754023.db2.gz	WPHOAPVGCITTSY-UHFFFAOYSA-N	-2	3	323.345	2.887	40	0		DFABHL