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-])CCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@H]1CCC(=O)[O-]	ZINC000027640332	202159247	/nfs/dbraw/zinc/15/92/47/202159247.db2.gz	ZJAZCYLYLVCSNH-FRRDWIJNSA-N	-2	0	328.361	1.412	40	0	in-vitro	EDABRL
CCn1cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2OC)nc1C	ZINC000320459300	140659893	/nfs/dbraw/zinc/65/98/93/140659893.db2.gz	XJBREOVQLOZGEX-UHFFFAOYSA-N	-2	0	339.373	1.719	40	0		EDABRL
Nc1ccc(C(=O)[O-])cc1S(=O)(=O)c1cc(C(=O)[O-])ccc1N	ZINC000001762595	440851930	/nfs/dbraw/zinc/85/19/30/440851930.db2.gz	RWIMXESREAVUOA-UHFFFAOYSA-N	-2	0	336.325	1.080	40	0		EDABRL
O=C([O-])c1cccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1	ZINC000006061383	206382181	/nfs/dbraw/zinc/38/21/81/206382181.db2.gz	GCVLZCXEBPDCAV-AWEZNQCLSA-N	-2	0	349.364	1.359	40	0		EDABRL
CCOc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-]	ZINC000006892366	441022320	/nfs/dbraw/zinc/02/23/20/441022320.db2.gz	SUTDFODCQZJZEB-TVQRCGJNSA-N	-2	0	327.358	1.337	40	0		EDABRL
COc1ccc(C)cc1S(=O)(=O)[N-]c1nc(C)c(C(=O)[O-])s1	ZINC000020156599	441263120	/nfs/dbraw/zinc/26/31/20/441263120.db2.gz	CMAHKWAMWLSJAA-UHFFFAOYSA-N	-2	0	342.398	2.268	40	0		EDABRL
Cc1csc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)n1	ZINC000021518599	441271810	/nfs/dbraw/zinc/27/18/10/441271810.db2.gz	XGNPFHYHNJIIQJ-UHFFFAOYSA-N	-2	0	326.399	2.270	40	0		EDABRL
C[Si](C)(c1ccc(CC(=O)[O-])cc1)c1ccc(CC(=O)[O-])cc1	ZINC000195766543	486677753	/nfs/dbraw/zinc/67/77/53/486677753.db2.gz	BOBHWYWUOFKNSF-UHFFFAOYSA-N	-2	0	328.440	1.763	40	0		EDABRL
CSCC[C@@H](NS(=O)(=O)c1cc(C(=O)[O-])ccc1C)C(=O)[O-]	ZINC000013027298	441152518	/nfs/dbraw/zinc/15/25/18/441152518.db2.gz	NSESCEPNXJHXDZ-SNVBAGLBSA-N	-2	0	347.414	1.178	40	0		EDABRL
CC(C)(C)OC(=O)NCCOc1cc(C(=O)[O-])nc(C(=O)[O-])c1	ZINC000144242127	441880140	/nfs/dbraw/zinc/88/01/40/441880140.db2.gz	PEGTVRIHSZAVQS-UHFFFAOYSA-N	-2	0	326.305	1.382	40	0		EDABRL
O=C([O-])/C=C/C(=O)Nc1ccc(Cl)c(NC(=O)/C=C\C(=O)[O-])c1	ZINC000031628668	441533077	/nfs/dbraw/zinc/53/30/77/441533077.db2.gz	HSDNLYWHXUATJJ-UZNMPDEFSA-N	-2	0	338.703	1.499	40	0		EDABRL
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000008378987	441091262	/nfs/dbraw/zinc/09/12/62/441091262.db2.gz	RTGNSFAFIUJZHC-IHRRRGAJSA-N	-2	0	335.356	1.395	40	0		EDABRL
CC(C)n1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)n1	ZINC000281312109	273460181	/nfs/dbraw/zinc/46/01/81/273460181.db2.gz	ZFQHHCPXWOHGCW-UHFFFAOYSA-N	-2	0	339.373	1.728	40	0		EDABRL
COc1cc([C@@H](C)[C@@H](C(=O)[O-])C(=O)C(=O)[O-])cc(OC)c1OC	ZINC000001594999	440847819	/nfs/dbraw/zinc/84/78/19/440847819.db2.gz	DLBCTFGHLRLHQU-RDDDGLTNSA-N	-2	0	326.301	1.170	40	0		EDABRL
COc1cc([C@H](C)[C@H](C(=O)[O-])C(=O)C(=O)[O-])cc(OC)c1OC	ZINC000001594996	209765257	/nfs/dbraw/zinc/76/52/57/209765257.db2.gz	DLBCTFGHLRLHQU-CPCISQLKSA-N	-2	0	326.301	1.170	40	0		EDABRL
O=C([O-])/C=C/C(=O)Nc1ccc(Cl)c(NC(=O)/C=C/C(=O)[O-])c1	ZINC000001679097	440850004	/nfs/dbraw/zinc/85/00/04/440850004.db2.gz	HSDNLYWHXUATJJ-GGWOSOGESA-N	-2	0	338.703	1.499	40	0		EDABRL
COCCn1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2C)cn1	ZINC000387900672	447475602	/nfs/dbraw/zinc/47/56/02/447475602.db2.gz	UQGYBXJHLNZJLG-UHFFFAOYSA-N	-2	0	345.402	1.398	40	0		EDABRL
NC(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1	ZINC000223369154	443089523	/nfs/dbraw/zinc/08/95/23/443089523.db2.gz	QZEZDPONUQSICT-UHFFFAOYSA-N	-2	0	338.316	1.424	40	0		EDABRL
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000008378984	441091252	/nfs/dbraw/zinc/09/12/52/441091252.db2.gz	RTGNSFAFIUJZHC-RDBSUJKOSA-N	-2	0	335.356	1.395	40	0		EDABRL
O=C([O-])c1cc(OCC(=O)NCc2ccccc2)cc(C(=O)[O-])c1	ZINC000217725628	241270928	/nfs/dbraw/zinc/27/09/28/241270928.db2.gz	KVYSHWWICORPIO-UHFFFAOYSA-N	-2	0	329.308	1.778	40	0		EDABRL
CCOc1cc([C@@H]2N[C@@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-]	ZINC000006892367	441023299	/nfs/dbraw/zinc/02/32/99/441023299.db2.gz	SUTDFODCQZJZEB-NOZJJQNGSA-N	-2	0	327.358	1.337	40	0		EDABRL
CC(=O)NC(CCC(=O)c1ccc(Cl)cc1)(C(=O)[O-])C(=O)[O-]	ZINC000001672633	440850073	/nfs/dbraw/zinc/85/00/73/440850073.db2.gz	ZAUMEIGSSPFLCB-UHFFFAOYSA-N	-2	0	327.720	1.347	40	0		EDABRL
COc1ccc(S(=O)(=O)[N-]c2nc(C)c(C(=O)[O-])s2)cc1C	ZINC000020156603	441262895	/nfs/dbraw/zinc/26/28/95/441262895.db2.gz	KLNRYXSFPCJVNU-UHFFFAOYSA-N	-2	0	342.398	2.268	40	0		EDABRL
CC1(C)S[C@H]2[C@H](C(=O)[O-])N=C(Cc3ccccc3)N2[C@@H]1C(=O)[O-]	ZINC000004887239	201624521	/nfs/dbraw/zinc/62/45/21/201624521.db2.gz	PSPRNQOVLYLHSA-UPJWGTAASA-N	-2	0	334.397	1.701	40	0	in-vitro	EDABRL
CCOc1cc([C@H]2N[C@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-]	ZINC000006892369	441023062	/nfs/dbraw/zinc/02/30/62/441023062.db2.gz	SUTDFODCQZJZEB-ZANVPECISA-N	-2	0	327.358	1.337	40	0		EDABRL
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]	ZINC000247423150	442853103	/nfs/dbraw/zinc/85/31/03/442853103.db2.gz	RTGNSFAFIUJZHC-MCIONIFRSA-N	-2	0	335.356	1.395	40	0		EDABRL
O=C([O-])CCCCC(=O)CC[C@@H]1[C@@H](CCC(=O)[O-])C(=O)C[C@@H]1O	ZINC000027640343	202159048	/nfs/dbraw/zinc/15/90/48/202159048.db2.gz	ZJAZCYLYLVCSNH-UPJWGTAASA-N	-2	0	328.361	1.412	40	0	in-vitro	EDABRL
CSCC[C@H](NS(=O)(=O)c1cc(C(=O)[O-])ccc1C)C(=O)[O-]	ZINC000013027300	295606019	/nfs/dbraw/zinc/60/60/19/295606019.db2.gz	NSESCEPNXJHXDZ-JTQLQIEISA-N	-2	0	347.414	1.178	40	0		EDABRL
Cn1nccc1S(=O)(=O)[N-]c1cc2c(cc1C(=O)[O-])CCCC2	ZINC000282297576	273624601	/nfs/dbraw/zinc/62/46/01/273624601.db2.gz	WVHOTZGSPKKGAV-UHFFFAOYSA-N	-2	0	335.385	1.798	40	0		EDABRL
O=C([O-])CCCCCCC(=O)[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)[O-]	ZINC000263615001	486030505	/nfs/dbraw/zinc/03/05/05/486030505.db2.gz	ACJKEDWZNDNCMN-WNMQOVRZSA-N	-2	0	328.361	1.412	40	0		EDABRL
O=C([O-])CN1C(=O)N/C(=C/c2cc(Cl)c([O-])c(Cl)c2)C1=O	ZINC000408594206	250306469	/nfs/dbraw/zinc/30/64/69/250306469.db2.gz	SWQFITKEIAQIBF-FPYGCLRLSA-N	-2	0	331.111	1.676	40	0		EDABRL
O=C([O-])COc1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1	ZINC000033790490	441597100	/nfs/dbraw/zinc/59/71/00/441597100.db2.gz	JLPBSAAQLITCHZ-BJMVGYQFSA-N	-2	0	337.309	1.271	40	0		EDABRL
O=C([O-])CCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)[O-]	ZINC000059239462	441226550	/nfs/dbraw/zinc/22/65/50/441226550.db2.gz	VNJBSPJILLFAIC-BZPMIXESSA-N	-2	0	328.361	1.412	40	0	in-vitro	EDABRL
COc1ccc(F)cc1S(=O)(=O)[N-]c1nc(C)c(C(=O)[O-])s1	ZINC000020156610	441263563	/nfs/dbraw/zinc/26/35/63/441263563.db2.gz	JXFMACPDDCZBRM-UHFFFAOYSA-N	-2	0	346.361	2.098	40	0		EDABRL
COc1cc([C@@H](C)[C@H](C(=O)[O-])C(=O)C(=O)[O-])cc(OC)c1OC	ZINC000001594997	440848853	/nfs/dbraw/zinc/84/88/53/440848853.db2.gz	DLBCTFGHLRLHQU-HQJQHLMTSA-N	-2	0	326.301	1.170	40	0		EDABRL
CC(C)C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1)C(=O)[O-]	ZINC000005833157	440970895	/nfs/dbraw/zinc/97/08/95/440970895.db2.gz	QWPWHUQCJADAAL-NSHDSACASA-N	-2	0	349.792	1.816	40	0		EDABRL
Cc1n[nH]c(SC(=Cc2cccc(OCC(=O)[O-])c2)C(=O)[O-])n1	ZINC000006525895	440996057	/nfs/dbraw/zinc/99/60/57/440996057.db2.gz	JDNDEHQIWGGESI-WDZFZDKYSA-N	-2	0	335.341	1.794	40	0		EDABRL
Cc1oncc1[N-]S(=O)(=O)c1ccc(C)c(OCC(=O)[O-])c1C	ZINC000350297977	445808591	/nfs/dbraw/zinc/80/85/91/445808591.db2.gz	ARLLMIBHVZKFGD-UHFFFAOYSA-N	-2	0	340.357	1.864	40	0		EDABRL
CC(C)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1)C(=O)[O-]	ZINC000005833266	440971856	/nfs/dbraw/zinc/97/18/56/440971856.db2.gz	QWPWHUQCJADAAL-LLVKDONJSA-N	-2	0	349.792	1.816	40	0		EDABRL
O=C([O-])CCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)[O-]	ZINC000005157264	440939424	/nfs/dbraw/zinc/93/94/24/440939424.db2.gz	ZJAZCYLYLVCSNH-JHJVBQTASA-N	-2	0	328.361	1.412	40	0	in-vitro	EDABRL
CC(C)(C)OC(=O)N1CCc2nc3c(C(=O)[O-])c[n-]n3c(=O)c2C1	ZINC000096516630	442146792	/nfs/dbraw/zinc/14/67/92/442146792.db2.gz	WDCHHVFBIJLIMA-UHFFFAOYSA-N	-2	0	334.332	1.014	40	0		EDABRL
O=C([O-])c1cc(OCC(=O)NCCc2ccccc2)cc(C(=O)[O-])c1	ZINC000217725730	241269944	/nfs/dbraw/zinc/26/99/44/241269944.db2.gz	IWFCKIZYXTWUEO-UHFFFAOYSA-N	-2	0	343.335	1.821	40	0		EDABRL
Cn1ncc([N-]S(=O)(=O)c2ccc3c(c2)CCCO3)c1C(=O)[O-]	ZINC000539191697	306034754	/nfs/dbraw/zinc/03/47/54/306034754.db2.gz	YPTZEIWUMDWDQI-UHFFFAOYSA-N	-2	0	337.357	1.244	40	0		EDABRL
O=C([O-])c1ccc(NS(=O)(=O)c2ccccc2C(=O)[O-])cc1O	ZINC000005332535	440949229	/nfs/dbraw/zinc/94/92/29/440949229.db2.gz	OOTAKEJYHFCZGU-UHFFFAOYSA-N	-2	0	337.309	1.589	40	0		EDABRL
COc1ccc(S(=O)(=O)[N-]c2cc(C)n(C)n2)cc1CC(=O)[O-]	ZINC000340807720	444517940	/nfs/dbraw/zinc/51/79/40/444517940.db2.gz	UVFYHNVDISFICN-UHFFFAOYSA-N	-2	0	339.373	1.165	40	0		EDABRL
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc([O-])c([N+](=O)[O-])c1	ZINC000005774196	440968288	/nfs/dbraw/zinc/96/82/88/440968288.db2.gz	MUGQNKRQJPOELU-WQLSENKSSA-N	-2	0	325.280	1.762	40	0		EDABRL
NC(C(=O)[O-])(C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000098090996	441149319	/nfs/dbraw/zinc/14/93/19/441149319.db2.gz	VPUGASIKRLVLGU-UHFFFAOYSA-N	-2	0	341.319	1.209	40	0		EDABRL
COc1ccc(S(=O)(=O)[N-]c2ncc(/C=C/C(=O)[O-])cn2)cc1	ZINC000008701480	441098354	/nfs/dbraw/zinc/09/83/54/441098354.db2.gz	DTPJODPRYIKARU-FARCUNLSSA-N	-2	0	335.341	1.384	40	0		EDABRL
O=C([O-])CCCCC(=O)CC[C@H]1[C@H](O)C[C@@H](O)[C@H]1CCC(=O)[O-]	ZINC000027642222	441410715	/nfs/dbraw/zinc/41/07/15/441410715.db2.gz	IGRHJCFWWOQYQE-XJFOESAGSA-N	-2	0	330.377	1.203	40	0	in-vitro	EDABRL