smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(/C=N/c2cccc(Cl)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408845815	231120667	/nfs/dbraw/zinc/12/06/67/231120667.db2.gz	LOWOLHNOPYWOHA-FOKLQQMPSA-N	-2	0	396.830	4.895	40	30		GJEBRL
Cc1ccc(C(=O)[O-])cc1/N=C\c1ccccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408959696	231134965	/nfs/dbraw/zinc/13/49/65/231134965.db2.gz	DJMMZXVZUXAHRT-CFRMEGHHSA-N	-2	0	389.407	4.721	40	30		GJEBRL
CCc1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1	ZINC000408859406	529588968	/nfs/dbraw/zinc/58/89/68/529588968.db2.gz	UCKLZHCXLCRUDT-ZMOGYAJESA-N	-2	0	390.439	4.804	40	30		GJEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2C)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408914815	534017093	/nfs/dbraw/zinc/01/70/93/534017093.db2.gz	ZBKXQVXWNAHECU-WYMPLXKRSA-N	-2	0	390.439	4.858	40	30		GJEBRL
O=C([O-])c1cc(-c2ccc(/C=N/c3cc([N+](=O)[O-])ccc3[O-])o2)ccc1Cl	ZINC000035189345	570550686	/nfs/dbraw/zinc/55/06/86/570550686.db2.gz	HCUGWDNECMELQK-AWQFTUOYSA-N	-2	0	386.747	4.663	40	30		GJEBRL
Cc1cc(/C=N/c2ccc(C)c(C)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408844819	534017033	/nfs/dbraw/zinc/01/70/33/534017033.db2.gz	DBUUAHXEOJTCLZ-WYMPLXKRSA-N	-2	0	390.439	4.858	40	30		GJEBRL
Cc1cc(/C=N\c2ccc(Cl)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408852277	231121884	/nfs/dbraw/zinc/12/18/84/231121884.db2.gz	RNMZVVRONKDMTE-KSEXSDGBSA-N	-2	0	396.830	4.895	40	30		GJEBRL
Cc1cc(/C=N\c2ccccc2C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408855155	231121903	/nfs/dbraw/zinc/12/19/03/231121903.db2.gz	DYJHBXTZSPQAKC-FMCGGJTJSA-N	-2	0	376.412	4.550	40	30		GJEBRL
CCCCCCCCCCCCCCCCOC[C@H](O)COP(=O)([O-])[O-]	ZINC000059303553	520000543	/nfs/dbraw/zinc/00/05/43/520000543.db2.gz	XLVRFPVHQPHXAA-IBGZPJMESA-N	-2	0	396.505	4.955	40	30	in-vitro	GJEBRL
Cc1cc(/C=N/c2ccc(C)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059248697	570652513	/nfs/dbraw/zinc/65/25/13/570652513.db2.gz	MFLROZVJLZHVKS-FSJBWODESA-N	-2	0	376.412	4.550	40	30		GJEBRL
Cc1cc(/C=N\c2ccccc2Cl)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408849174	231121578	/nfs/dbraw/zinc/12/15/78/231121578.db2.gz	YCNWWYPTSFECNQ-KSEXSDGBSA-N	-2	0	396.830	4.895	40	30		GJEBRL
Cc1cc(/C=N\c2cccc(C)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408857252	231122907	/nfs/dbraw/zinc/12/29/07/231122907.db2.gz	NUOYNYPSLYHGIW-FMCGGJTJSA-N	-2	0	376.412	4.550	40	30		GJEBRL
Cc1c(/N=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)cccc1C(=O)[O-]	ZINC000408961670	231136397	/nfs/dbraw/zinc/13/63/97/231136397.db2.gz	UMFUGINWQNYQDU-ZMOGYAJESA-N	-2	0	389.407	4.721	40	30		GJEBRL
C/C(=N\c1cccc(C(=O)[O-])c1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100370344	518474399	/nfs/dbraw/zinc/47/43/99/518474399.db2.gz	WNLWJZKQVBRHDK-MFKUBSTISA-N	-2	0	398.418	4.535	40	30		GJEBRL
O=[N+]([O-])c1cccc(/C=N/c2ccc(-c3nc4ccccc4o3)c([O-])c2)c1[O-]	ZINC000006864994	570497389	/nfs/dbraw/zinc/49/73/89/570497389.db2.gz	ZCGKDSCSYPXRNW-SRZZPIQSSA-N	-2	0	375.340	4.565	40	30		GJEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000408914364	534017249	/nfs/dbraw/zinc/01/72/49/534017249.db2.gz	PNSBRRUCPKACQX-FSJBWODESA-N	-2	0	376.412	4.550	40	30		GJEBRL
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2C)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408911730	231129445	/nfs/dbraw/zinc/12/94/45/231129445.db2.gz	CTTRQUVCKUTADE-WYMPLXKRSA-N	-2	0	390.439	4.858	40	30		GJEBRL
Cc1cc(/C=N/c2ccc(F)cc2F)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408854684	231121713	/nfs/dbraw/zinc/12/17/13/231121713.db2.gz	AAOYMQOZOCOKPU-YSURURNPSA-N	-2	0	398.365	4.519	40	30		GJEBRL
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408913676	231130510	/nfs/dbraw/zinc/13/05/10/231130510.db2.gz	MWTCJCKVAXXIPK-FSJBWODESA-N	-2	0	376.412	4.550	40	30		GJEBRL
Cc1cc(C(=O)[O-])ccc1/N=C/c1ccccc1OCc1ccc(C(=O)[O-])cc1	ZINC000005577960	204141899	/nfs/dbraw/zinc/14/18/99/204141899.db2.gz	XSFLMEWYPRGAGU-ZMOGYAJESA-N	-2	0	389.407	4.721	40	30		GJEBRL
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000408855000	231121745	/nfs/dbraw/zinc/12/17/45/231121745.db2.gz	LOWSOPDDANPVTE-FOKLQQMPSA-N	-2	0	396.830	4.895	40	30		GJEBRL
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408949035	231134041	/nfs/dbraw/zinc/13/40/41/231134041.db2.gz	RWAJCJWFXXTFJO-FOKLQQMPSA-N	-2	0	396.830	4.895	40	30		GJEBRL
C/C(=N\c1ccccc1C(=O)[O-])c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100643608	518473337	/nfs/dbraw/zinc/47/33/37/518473337.db2.gz	CITDUIPKQZXBJG-MFKUBSTISA-N	-2	0	398.418	4.535	40	30		GJEBRL
CCc1ccccc1/N=C/c1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C	ZINC000408848745	529563624	/nfs/dbraw/zinc/56/36/24/529563624.db2.gz	SZFMJCXFRKMMPT-ZMOGYAJESA-N	-2	0	390.439	4.804	40	30		GJEBRL
C/C(=N\c1ccc(C(=O)[O-])cc1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100370350	518472115	/nfs/dbraw/zinc/47/21/15/518472115.db2.gz	SQMPWVXCJWZQEM-MFKUBSTISA-N	-2	0	398.418	4.535	40	30		GJEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408913717	534016883	/nfs/dbraw/zinc/01/68/83/534016883.db2.gz	NHFLTUHHUXIBTK-FSJBWODESA-N	-2	0	376.412	4.550	40	30		GJEBRL
Cc1cc(/C=N/c2ccccc2[S-])c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059303497	570654977	/nfs/dbraw/zinc/65/49/77/570654977.db2.gz	KJFMEQUCTKFMKU-SSDVNMTOSA-N	-3	0	394.452	4.530	40	30		GJEBRL
O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(-c3nc4ccccc4o3)c([O-])c2)c1	ZINC000005669758	570272535	/nfs/dbraw/zinc/27/25/35/570272535.db2.gz	RQRXHSMVLRBPOA-SRZZPIQSSA-N	-2	0	375.340	4.565	40	30		GJEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408913008	534017217	/nfs/dbraw/zinc/01/72/17/534017217.db2.gz	JNWBVGLMGFFVTD-FOKLQQMPSA-N	-2	0	396.830	4.895	40	30		GJEBRL
Cc1cc(/C=N\c2cc(C)ccc2C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408853039	231121320	/nfs/dbraw/zinc/12/13/20/231121320.db2.gz	KTBBTIXFKQFROR-MSXFZWOLSA-N	-2	0	390.439	4.858	40	30		GJEBRL
Cc1cc(/C=N\c2ccc(C)cc2C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408856769	231122390	/nfs/dbraw/zinc/12/23/90/231122390.db2.gz	LJTJFTGYMBRZEN-MSXFZWOLSA-N	-2	0	390.439	4.858	40	30		GJEBRL
Cc1ccc2oc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3[O-])nc2c1	ZINC000013476654	524086106	/nfs/dbraw/zinc/08/61/06/524086106.db2.gz	OHGNYEIAULVSHW-SSDVNMTOSA-N	-2	0	389.367	4.873	40	30		GJEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000059250361	570653095	/nfs/dbraw/zinc/65/30/95/570653095.db2.gz	CFQBVPKSZMBRBQ-FOKLQQMPSA-N	-2	0	396.830	4.895	40	30		GJEBRL
C=CC(C)(C)c1c2oc3c(O)c([O-])ccc3c([O-])c-2c(=O)c2c1OC(C)(C)C=C2	ZINC000005447704	560110055	/nfs/dbraw/zinc/11/00/55/560110055.db2.gz	XRVLGJCHUWXTDX-UHFFFAOYSA-N	-2	0	394.423	4.711	40	30	aggregator,biogenic,in-vivo	GJEBRL
Cc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408911582	231129567	/nfs/dbraw/zinc/12/95/67/231129567.db2.gz	OAVUXYDPXZCPGC-MSXFZWOLSA-N	-2	0	390.439	4.858	40	30		GJEBRL
Cc1cc(/C=N/c2ccc(F)c(C)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059302905	534017102	/nfs/dbraw/zinc/01/71/02/534017102.db2.gz	IAWPQEDIVFWJAI-BHGWPJFGSA-N	-2	0	394.402	4.689	40	30		GJEBRL