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-])c1cccc([N-]S(=O)(=O)c2cccc3ccccc32)c1	ZINC000005234123	452850665	/nfs/dbraw/zinc/85/06/65/452850665.db2.gz	QPZBRDXXEIIZBR-UHFFFAOYSA-N	-2	1	327.361	3.339	50	0		EGAAML
O=C([O-])c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1	ZINC000003104089	201557398	/nfs/dbraw/zinc/55/73/98/201557398.db2.gz	NOPXPKAQTBKIIK-UHFFFAOYSA-N	-2	1	345.298	3.204	50	0		EGAAML
CCCC[C@H](Sc1nc(C)c(Cc2ccccc2)c(=O)[n-]1)C(=O)[O-]	ZINC000005868900	452907796	/nfs/dbraw/zinc/90/77/96/452907796.db2.gz	CQKPUBAOCCCNJW-HNNXBMFYSA-N	-2	1	346.452	3.405	50	0		EGAAML
O=C(N/C(=C/c1ccc(Cl)cc1)[P@@](=O)([O-])O)c1ccccc1	ZINC000004071156	452791335	/nfs/dbraw/zinc/79/13/35/452791335.db2.gz	ZKXYPSGTDLTRPW-UVTDQMKNSA-N	-2	1	337.699	3.246	50	0		EGAAML
O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc3ccccc3c2)c1	ZINC000000142794	452520038	/nfs/dbraw/zinc/52/00/38/452520038.db2.gz	KKLUFCAOPPZISL-UHFFFAOYSA-N	-2	1	327.361	3.339	50	0		EGAAML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc2ccccc21	ZINC000000575916	206244828	/nfs/dbraw/zinc/24/48/28/206244828.db2.gz	ICIVQQOSHWPWCK-UHFFFAOYSA-N	-2	1	327.361	3.339	50	0		EGAAML
Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c1C	ZINC000002887103	301180828	/nfs/dbraw/zinc/18/08/28/301180828.db2.gz	KRGBTFGKWMNEBQ-UHFFFAOYSA-N	-2	1	333.409	3.419	50	0		EGAAML
O=C([O-])c1cccc(Cn2c(Cc3cccs3)n[n-]c2=S)c1	ZINC000013689098	453481956	/nfs/dbraw/zinc/48/19/56/453481956.db2.gz	KOUFEQIZKNQCJL-UHFFFAOYSA-N	-2	1	331.422	3.339	50	0		EGAAML
O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1	ZINC000003884710	210083581	/nfs/dbraw/zinc/08/35/81/210083581.db2.gz	MXVNZLMSWKIWPW-UHFFFAOYSA-N	-2	1	345.298	3.204	50	0		EGAAML
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1	ZINC000006147438	452923194	/nfs/dbraw/zinc/92/31/94/452923194.db2.gz	KYCXQLZPDVXMGB-UHFFFAOYSA-N	-2	1	327.361	3.339	50	0		EGAAML
O=C([O-])c1ccccc1C(=O)c1cc2c3c(c1[O-])CCCN3CCC2	ZINC000000518470	304267384	/nfs/dbraw/zinc/26/73/84/304267384.db2.gz	NFHNAALGBZFXIK-UHFFFAOYSA-N	-2	1	337.375	3.020	50	0	biogenic	EGAAML
O=C([O-])[C@H](Sc1nc(C(F)(F)F)cc(=O)[n-]1)c1ccccc1	ZINC000096306366	454317915	/nfs/dbraw/zinc/31/79/15/454317915.db2.gz	AMYGLRWXUQANHO-SNVBAGLBSA-N	-2	1	330.287	3.119	50	0		EGAAML
Cc1ccc([C@H](CC(=O)[O-])n2c(-c3ccncc3)n[n-]c2=S)cc1	ZINC000006054028	301790195	/nfs/dbraw/zinc/79/01/95/301790195.db2.gz	AZTPHVZOMDPAHG-AWEZNQCLSA-N	-2	1	340.408	3.375	50	0		EGAAML
O=C([O-])c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000000244570	452545921	/nfs/dbraw/zinc/54/59/21/452545921.db2.gz	NHYURXHIYONRCY-UHFFFAOYSA-N	-2	1	346.191	3.492	50	0		EGAAML
O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc3ccccc32)cc1O	ZINC000004062686	210111994	/nfs/dbraw/zinc/11/19/94/210111994.db2.gz	FQCDAJQMTHYPRN-UHFFFAOYSA-N	-2	1	343.360	3.044	50	0		EGAAML
CCCC[C@@H](Sc1nc(C)c(Cc2ccccc2)c(=O)[n-]1)C(=O)[O-]	ZINC000005869014	452907657	/nfs/dbraw/zinc/90/76/57/452907657.db2.gz	CQKPUBAOCCCNJW-OAHLLOKOSA-N	-2	1	346.452	3.405	50	0		EGAAML
O=c1oc2cc([O-])ccc2c([O-])c1-c1ccc2c(c1)OCCCO2	ZINC000005731259	304819649	/nfs/dbraw/zinc/81/96/49/304819649.db2.gz	RNBMXPOZZWDXQK-UHFFFAOYSA-N	-2	1	326.304	3.033	50	0		EGAAML
Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])ccc1Cl	ZINC000000572690	452626632	/nfs/dbraw/zinc/62/66/32/452626632.db2.gz	NZTFKFSZZUXLOD-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
O=C([O-])c1cccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1	ZINC000000074470	452498503	/nfs/dbraw/zinc/49/85/03/452498503.db2.gz	LTXNSYUJJVHELV-UHFFFAOYSA-N	-2	1	345.298	3.204	50	0		EGAAML
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000006703938	452974199	/nfs/dbraw/zinc/97/41/99/452974199.db2.gz	PCCGBCLWVZLCIJ-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
O=C([O-])c1cc2ccccc2cc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000013262988	453456050	/nfs/dbraw/zinc/45/60/50/453456050.db2.gz	VOAHLYLBMHCXON-UHFFFAOYSA-N	-2	1	345.351	3.478	50	0		EGAAML
Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1C(=O)[O-]	ZINC000003855762	210080607	/nfs/dbraw/zinc/08/06/07/210080607.db2.gz	QHCHLIFCIBMTGC-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
CCCc1ccc(S(=O)(=O)[N-]c2ccsc2C(=O)[O-])cc1	ZINC000035306387	213019634	/nfs/dbraw/zinc/01/96/34/213019634.db2.gz	XKOUFSNMMOVZFU-UHFFFAOYSA-N	-2	1	325.411	3.200	50	0		EGAAML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000002550768	452705129	/nfs/dbraw/zinc/70/51/29/452705129.db2.gz	STTDXJDJQQYOPK-UHFFFAOYSA-N	-2	1	345.298	3.204	50	0		EGAAML
O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1	ZINC000002882165	452734311	/nfs/dbraw/zinc/73/43/11/452734311.db2.gz	AKPAXFIVLVXWKY-UHFFFAOYSA-N	-2	1	346.191	3.492	50	0		EGAAML
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1	ZINC000005516093	452880593	/nfs/dbraw/zinc/88/05/93/452880593.db2.gz	LCOBMYOUALVYHR-UHFFFAOYSA-N	-2	1	333.409	3.483	50	0		EGAAML
CC(C)c1ccc(S(=O)(=O)[N-]c2ccsc2C(=O)[O-])cc1	ZINC000035306395	453923375	/nfs/dbraw/zinc/92/33/75/453923375.db2.gz	JYRORHOEQDBFGG-UHFFFAOYSA-N	-2	1	325.411	3.371	50	0		EGAAML
O=C([O-])COc1ccc(C=C2SC(=S)[N-]C2=O)cc1Cl	ZINC000013799632	453488821	/nfs/dbraw/zinc/48/88/21/453488821.db2.gz	UVYOPTXUMGKWCN-WTKPLQERSA-N	-2	1	329.786	3.133	50	0		EGAAML
O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc3ccccc32)cc1	ZINC000000571015	452626085	/nfs/dbraw/zinc/62/60/85/452626085.db2.gz	OZHJRRJWXFGVAF-UHFFFAOYSA-N	-2	1	327.361	3.339	50	0		EGAAML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000002886627	209936491	/nfs/dbraw/zinc/93/64/91/209936491.db2.gz	YKJHDHHIYSFGGR-UHFFFAOYSA-N	-2	1	346.191	3.492	50	0		EGAAML
Cc1cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)ccc1Cl	ZINC000000575901	452628353	/nfs/dbraw/zinc/62/83/53/452628353.db2.gz	LQGRQWSEVFHAJP-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc3ccccc32)ccc1O	ZINC000005516171	452880402	/nfs/dbraw/zinc/88/04/02/452880402.db2.gz	STOYZLUYPSOEKB-UHFFFAOYSA-N	-2	1	343.360	3.044	50	0		EGAAML
Cc1oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2c1C(=O)[O-]	ZINC000000100303	452507041	/nfs/dbraw/zinc/50/70/41/452507041.db2.gz	XFSNTYITJPDVTQ-UHFFFAOYSA-N	-2	1	349.339	3.379	50	0		EGAAML
Cc1[nH]nc2nc(-c3cc(Br)ccc3[O-])cc(C(=O)[O-])c12	ZINC000040287839	453949489	/nfs/dbraw/zinc/94/94/89/453949489.db2.gz	KYNIOIHGKBEPPK-UHFFFAOYSA-N	-2	1	348.156	3.100	50	0		EGAAML
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(Cl)c1	ZINC000003211052	452748390	/nfs/dbraw/zinc/74/83/90/452748390.db2.gz	GDSRKKAEEKYVAQ-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)cc1	ZINC000005234576	201361386	/nfs/dbraw/zinc/36/13/86/201361386.db2.gz	SHXVGWWZXXDPJK-UHFFFAOYSA-N	-2	1	349.408	3.189	50	0		EGAAML
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1O	ZINC000004062802	452790011	/nfs/dbraw/zinc/79/00/11/452790011.db2.gz	MVQLCFMWNYOPFW-UHFFFAOYSA-N	-2	1	343.360	3.044	50	0		EGAAML
Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C(=O)[O-])c1	ZINC000001274375	452651132	/nfs/dbraw/zinc/65/11/32/452651132.db2.gz	KZILFSJXWYKWMG-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1	ZINC000002884644	452734101	/nfs/dbraw/zinc/73/41/01/452734101.db2.gz	UMXULSULDRDBOZ-UHFFFAOYSA-N	-2	1	346.191	3.492	50	0		EGAAML
Cc1cc(C)c(S(=O)(=O)[N-]c2ccsc2C(=O)[O-])c(C)c1	ZINC000035306400	301200868	/nfs/dbraw/zinc/20/08/68/301200868.db2.gz	RBBZXTWDIIRTEE-UHFFFAOYSA-N	-2	1	325.411	3.172	50	0		EGAAML
Cc1ccc([C@@H](CC(=O)[O-])n2c(-c3ccncc3)n[n-]c2=S)cc1	ZINC000006009397	452915499	/nfs/dbraw/zinc/91/54/99/452915499.db2.gz	AZTPHVZOMDPAHG-CQSZACIVSA-N	-2	1	340.408	3.375	50	0		EGAAML
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)cc1	ZINC000004660903	210240411	/nfs/dbraw/zinc/24/04/11/210240411.db2.gz	JJBOIICDZLSRPQ-UHFFFAOYSA-N	-2	1	335.381	3.015	50	0		EGAAML
Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C(=O)[O-])cc1	ZINC000002661570	452714409	/nfs/dbraw/zinc/71/44/09/452714409.db2.gz	OUBOGOIHVZQFAD-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000004809562	210283123	/nfs/dbraw/zinc/28/31/23/210283123.db2.gz	ASSOCMIBWKXEGA-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1	ZINC000000074474	452498061	/nfs/dbraw/zinc/49/80/61/452498061.db2.gz	NJEQBXPASRIDHG-UHFFFAOYSA-N	-2	1	345.298	3.204	50	0		EGAAML
Cc1cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(C)cc1Cl	ZINC000008714995	453225773	/nfs/dbraw/zinc/22/57/73/453225773.db2.gz	PLIVKRZERADOLG-UHFFFAOYSA-N	-2	1	339.800	3.456	50	0		EGAAML
Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1	ZINC000005234919	452850357	/nfs/dbraw/zinc/85/03/57/452850357.db2.gz	CGSDIPDBTOCGAM-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
CCCc1cc(=O)[n-]c(SCc2nc3cc(C(=O)[O-])ccc3[nH]2)n1	ZINC000016678161	453618886	/nfs/dbraw/zinc/61/88/86/453618886.db2.gz	DXXIMUQOOOCKLN-UHFFFAOYSA-N	-2	1	344.396	3.002	50	0		EGAAML
CCc1ccc(CC)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)c1	ZINC000003855852	210080248	/nfs/dbraw/zinc/08/02/48/210080248.db2.gz	RAKXVOOGGFKLMJ-UHFFFAOYSA-N	-2	1	349.408	3.016	50	0		EGAAML
O=C([O-])Cc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1	ZINC000003296439	210000390	/nfs/dbraw/zinc/00/03/90/210000390.db2.gz	DMWBQJUULJVOPA-UHFFFAOYSA-N	-2	1	341.388	3.268	50	0		EGAAML
Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1	ZINC000000049975	209390239	/nfs/dbraw/zinc/39/02/39/209390239.db2.gz	OMCGHCMQAFZAEE-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
COc1ccc(Nc2c(C(=O)[O-])cnc3ccc(C(=O)[O-])cc32)cc1	ZINC000005510786	452879915	/nfs/dbraw/zinc/87/99/15/452879915.db2.gz	KARHKSLAXZXNHY-UHFFFAOYSA-N	-2	1	338.319	3.383	50	0		EGAAML
Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c1	ZINC000000051778	209390939	/nfs/dbraw/zinc/39/09/39/209390939.db2.gz	ILEGAEKNESXVDF-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
Cc1cc(C(=O)[O-])ccc1-c1ccc(C=C2SC(=O)[N-]C2=O)o1	ZINC000009295415	211064050	/nfs/dbraw/zinc/06/40/50/211064050.db2.gz	LRLHVLUTQMGBSV-NTUHNPAUSA-N	-2	1	329.333	3.277	50	0		EGAAML
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1Cl	ZINC000000296058	452556733	/nfs/dbraw/zinc/55/67/33/452556733.db2.gz	YRPRMTCMCSOUFS-UHFFFAOYSA-N	-2	1	346.191	3.492	50	0		EGAAML
Cc1oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2c1C(=O)[O-]	ZINC000001744438	452676884	/nfs/dbraw/zinc/67/68/84/452676884.db2.gz	SCTWRESOEGMMHL-UHFFFAOYSA-N	-2	1	331.349	3.240	50	0		EGAAML
Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(C)cc1Cl	ZINC000008715006	453226542	/nfs/dbraw/zinc/22/65/42/453226542.db2.gz	QDQCXZFRMMNENS-UHFFFAOYSA-N	-2	1	339.800	3.456	50	0		EGAAML
Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2C(=O)[O-])cc1	ZINC000009191464	453246490	/nfs/dbraw/zinc/24/64/90/453246490.db2.gz	GBAOAWVZMZQULB-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML
O=C([O-])[C@@H](Sc1nc(C(F)(F)F)cc(=O)[n-]1)c1ccccc1	ZINC000096306365	454318492	/nfs/dbraw/zinc/31/84/92/454318492.db2.gz	AMYGLRWXUQANHO-JTQLQIEISA-N	-2	1	330.287	3.119	50	0		EGAAML
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1Cl	ZINC000048567794	213945429	/nfs/dbraw/zinc/94/54/29/213945429.db2.gz	JOFHLNMKIXEQMM-UHFFFAOYSA-N	-2	1	346.191	3.492	50	0		EGAAML
CC(=O)c1c([O-])c(C(C)=O)c2oc(=O)cc(-c3ccccc3)c2c1[O-]	ZINC000000386236	278241872	/nfs/dbraw/zinc/24/18/72/278241872.db2.gz	KZRFEGICLBOVBX-UHFFFAOYSA-N	-2	1	338.315	3.276	50	0		EGAAML
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1	ZINC000008714574	453227039	/nfs/dbraw/zinc/22/70/39/453227039.db2.gz	QWULAMIYVJUGHC-UHFFFAOYSA-N	-2	1	333.409	3.483	50	0		EGAAML
Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000037420058	453935706	/nfs/dbraw/zinc/93/57/06/453935706.db2.gz	LKHQBGDGSQVXBS-UHFFFAOYSA-N	-2	1	325.773	3.147	50	0		EGAAML