smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cccc1/C=C1\SC(=S)N(CCS(=O)(=O)[O-])C1=O	ZINC000019891608	202024807	/nfs/dbraw/zinc/02/48/07/202024807.db2.gz	OFAHVLTZMFUOFP-CLFYSBASSA-N	-1	0	332.428	1.114	10	10		EDCERM
Cc1c(C(=O)[O-])c(O)cc2c1C(=O)c1c(O)cc(O)c(O)c1C2=O	ZINC000014760978	441189298	/nfs/dbraw/zinc/18/92/98/441189298.db2.gz	CXORMDKZEUMQHX-UHFFFAOYSA-N	-1	0	330.248	1.291	10	10	in-vitro	EDCERM
COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)cc(O)c1O	ZINC000006483599	440994722	/nfs/dbraw/zinc/99/47/22/440994722.db2.gz	CFYMYCCYMJIYAB-UHFFFAOYSA-N	-1	0	332.264	1.997	10	10	in-vitro	EDCERM
O=C([O-])CCNC(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S	ZINC000015036534	441194105	/nfs/dbraw/zinc/19/41/05/441194105.db2.gz	VCHKLIYEJPWSGC-TWGQIWQCSA-N	-1	0	340.382	1.072	10	10		EDCERM
CC(=O)Oc1cc(C(=O)[O-])cc2c1C(=O)c1c(O)cccc1C2=O	ZINC000038441545	278222606	/nfs/dbraw/zinc/22/26/06/278222606.db2.gz	FRIXMWPJYKVOCV-UHFFFAOYSA-N	-1	0	326.260	1.791	10	10	in-vitro	EDCERM
CCOc1ccc(C=C2C(=O)N(c3nnn[n-]3)N=C2C)cc1OC	ZINC000005959601	440974557	/nfs/dbraw/zinc/97/45/57/440974557.db2.gz	PDBKWJJTDAHEQZ-YRNVUSSQSA-N	-1	0	328.332	1.413	10	10		EDCERM
O=C1c2cc3c(c(O)c2C(=O)c2c(O)cc([O-])cc21)[C@@H]1CCO[C@@H]1O3	ZINC000006091287	560205087	/nfs/dbraw/zinc/20/50/87/560205087.db2.gz	BABJNKGTTYCTOO-ULCDLSAGSA-N	-1	0	340.287	1.801	10	10	in-vitro	EDCERM
CN1C(=O)/C(=C\c2ccc(C(=O)NCC(=O)[O-])cc2)SC1=S	ZINC000027533030	441404937	/nfs/dbraw/zinc/40/49/37/441404937.db2.gz	BJAZPEKTPJYSNC-UXBLZVDNSA-N	-1	0	336.394	1.332	10	10		EDCERM
COc1c(=O)c2c(O)cc([O-])cc2oc1-c1cc(O)c(O)c(O)c1	ZINC000014647251	560223798	/nfs/dbraw/zinc/22/37/98/560223798.db2.gz	XWTLYULBWZQAAZ-UHFFFAOYSA-N	-1	0	332.264	1.997	10	10	biogenic,in-vitro	EDCERM
Cc1cccc2c1NC(=O)/C2=C1/SC(=S)N(CCC(=O)[O-])C1=O	ZINC000012463015	302059003	/nfs/dbraw/zinc/05/90/03/302059003.db2.gz	FKRYUVDLKGRGDP-ZRDIBKRKSA-N	-1	0	348.405	1.993	10	10		EDCERM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CN[C@@H]2NC=CS2)C1=O	ZINC000100103997	219091733	/nfs/dbraw/zinc/09/17/33/219091733.db2.gz	VJSRECGPQIYZJG-GDAGCXPBSA-N	-1	0	330.369	1.143	10	10		EDCERM
O=C([O-])CNC(=O)CN1C(=O)/C(=C/c2cccs2)SC1=S	ZINC000015036397	441194270	/nfs/dbraw/zinc/19/42/70/441194270.db2.gz	MWFFUQUXEMQBBZ-YWEYNIOJSA-N	-1	0	342.423	1.150	10	10		EDCERM
COC1=C([O-])C=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C1=O	ZINC000006483403	201361243	/nfs/dbraw/zinc/36/12/43/201361243.db2.gz	JMIFIYIEXODVTO-UHFFFAOYSA-N	-1	0	332.264	1.997	10	10	endogenous,in-man	EDCERM
CCN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)[O-])C1=O	ZINC000031320070	201388378	/nfs/dbraw/zinc/38/83/78/201388378.db2.gz	QGVPJCPOTBNOCZ-ZATFKQDHSA-N	-1	0	330.456	1.725	10	10		EDCERM
C[C@@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCS1(=O)=O	ZINC000127877312	442230768	/nfs/dbraw/zinc/23/07/68/442230768.db2.gz	MWJMHWXXEQDEBG-MRVPVSSYSA-N	-1	0	334.781	1.573	10	10		EDCERM
Cc1ccc(/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)o1	ZINC000019891045	202024945	/nfs/dbraw/zinc/02/49/45/202024945.db2.gz	MUEUAKXHLILQLO-TWGQIWQCSA-N	-1	0	333.412	1.677	10	10		EDCERM
C[C@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCS1(=O)=O	ZINC000127877521	442230565	/nfs/dbraw/zinc/23/05/65/442230565.db2.gz	MWJMHWXXEQDEBG-QMMMGPOBSA-N	-1	0	334.781	1.573	10	10		EDCERM
O=C([O-])COc1ccccc1/C=C1\SC(=S)N(CCO)C1=O	ZINC000016904934	211941428	/nfs/dbraw/zinc/94/14/28/211941428.db2.gz	LAGDFFNSMVMFFO-XFFZJAGNSA-N	-1	0	339.394	1.344	10	10		EDCERM
O=C([O-])CNC(=O)CCN1C(=O)/C(=C/c2ccco2)SC1=S	ZINC000015038319	211792478	/nfs/dbraw/zinc/79/24/78/211792478.db2.gz	PNJLYHNLXBKZTI-TWGQIWQCSA-N	-1	0	340.382	1.072	10	10		EDCERM
COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3ccco3)C2=O)c1	ZINC000005907114	440973137	/nfs/dbraw/zinc/97/31/37/440973137.db2.gz	TXXVFQBQMFDVHP-WQLSENKSSA-N	-1	0	342.307	1.963	10	10		EDCERM
CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(C(N)=S)c2=O)cc1	ZINC000253961279	443074871	/nfs/dbraw/zinc/07/48/71/443074871.db2.gz	QZKUTISYFKZPGN-GFCCVEGCSA-N	-1	0	332.389	1.583	10	10		EDCERM
Nc1cc(N)c(/N=N/c2ccc(S(N)(=O)=O)cc2)c(C(=O)[O-])c1	ZINC000004217481	210145733	/nfs/dbraw/zinc/14/57/33/210145733.db2.gz	ZELCNSAUMHNSSU-ISLYRVAYSA-N	-1	0	335.345	1.612	10	10	in-man	EDCERM
COCCCNC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000198841638	710699910	/nfs/dbraw/zinc/69/99/10/710699910.db2.gz	MJMNZBVGXLJRPA-FMIVXFBMSA-N	-1	0	337.763	1.433	10	10		EDCERM
C=C(C=C1SCCN1C)C1SC(=S)N(CC(=O)[O-])C1=O	ZINC000031374540	441523548	/nfs/dbraw/zinc/52/35/48/441523548.db2.gz	LNKNWPNGZMWPFA-OUOSTHCTSA-N	-1	0	330.456	1.725	10	10		EDCERM
C=C(C=C1SCCN1C)C1SC(=S)N(CC(=O)[O-])C1=O	ZINC000002557047	201535319	/nfs/dbraw/zinc/53/53/19/201535319.db2.gz	LNKNWPNGZMWPFA-OEPUHGBTSA-N	-1	0	330.456	1.725	10	10		EDCERM
O=C1c2cc3c(c(O)c2C(=O)c2c(O)cc([O-])cc21)[C@@H]1C=CO[C@@H]1O3	ZINC000005372224	560201488	/nfs/dbraw/zinc/20/14/88/560201488.db2.gz	SJNDYXPJRUTLNW-ULCDLSAGSA-N	-1	0	338.271	1.925	10	10	in-vitro	EDCERM
COc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000014436387	201365753	/nfs/dbraw/zinc/36/57/53/201365753.db2.gz	FDRYLJGFQYHFHZ-LSDHHAIUSA-N	-1	0	334.280	1.195	10	10	in-vitro	EDCERM
CSc1ncc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cn1	ZINC000001439793	440846282	/nfs/dbraw/zinc/84/62/82/440846282.db2.gz	DLLNCBVDNCKVLS-VZUCSPMQSA-N	-1	0	344.352	1.454	10	10		EDCERM