smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)C(=C([O-])c1ccccc1)C(C(C)=O)=C([O-])c1ccccc1	ZINC000100221172	431981157	/nfs/dbraw/zinc/98/11/57/431981157.db2.gz	IIHNJBVVXUOWFC-ROUUACIJSA-N	-2	0	322.360	3.163	50	0		DGAARL
O=C([O-])c1ccc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)cc1	ZINC000254839699	432404384	/nfs/dbraw/zinc/40/43/84/432404384.db2.gz	GDWHXJZOLKTMEY-UHFFFAOYSA-N	-2	0	318.716	3.182	50	0		DGAARL
COc1ccc(Sc2ccccc2C(=O)[O-])c(C(=O)[O-])c1	ZINC000000173195	295202469	/nfs/dbraw/zinc/20/24/69/295202469.db2.gz	RCXSKSVGSLTCQS-UHFFFAOYSA-N	-2	0	304.323	3.243	50	0		DGAARL
O=C([O-])C(Cl)(CCCOc1ccc2ccccc2c1)C(=O)[O-]	ZINC000044124445	304026825	/nfs/dbraw/zinc/02/68/25/304026825.db2.gz	FWDHWXWKODGNSA-UHFFFAOYSA-N	-2	0	322.744	3.146	50	0		DGAARL
O=C([O-])CC(CC(=O)[O-])c1ccc(OCc2ccccc2)cc1	ZINC000016696987	182058180	/nfs/dbraw/zinc/05/81/80/182058180.db2.gz	GAAFBVUBUNMNOG-UHFFFAOYSA-N	-2	0	314.337	3.299	50	0		DGAARL
CCCC[C@@H](C(=O)[O-])[C@H](C)CC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000002302596	431247776	/nfs/dbraw/zinc/24/77/76/431247776.db2.gz	RDRKSNUMTIBROZ-BXUZGUMPSA-N	-2	0	321.373	3.241	50	0		DGAARL
Cc1nc(C)c(C(=O)[O-])c(-c2ccc(Cl)cc2)c1C(=O)[O-]	ZINC000002879385	431275463	/nfs/dbraw/zinc/27/54/63/431275463.db2.gz	HYVXODLRINFYJG-UHFFFAOYSA-N	-2	0	305.717	3.415	50	0		DGAARL
C[C@H](CCc1ccc(C(=O)CCCC(=O)[O-])s1)CC(=O)[O-]	ZINC000004644673	1176684230	/nfs/dbraw/zinc/68/42/30/1176684230.db2.gz	LDYBWCJEJDZCNH-SNVBAGLBSA-N	-2	0	312.387	3.229	50	0		DGAARL
O=C([O-])c1nnc(-c2ccccc2)c(-c2ccccc2)c1C(=O)[O-]	ZINC000000168775	304285007	/nfs/dbraw/zinc/28/50/07/304285007.db2.gz	OGTMAZPALCADHM-UHFFFAOYSA-N	-2	0	320.304	3.207	50	0		DGAARL
CC(C)=C(C(=O)[O-])/C(C(=O)[O-])=C(\C)c1cn(C)c2ccccc12	ZINC000003767769	431294584	/nfs/dbraw/zinc/29/45/84/431294584.db2.gz	KXSRBGXNOHYQSV-WJDWOHSUSA-N	-2	0	313.353	3.457	50	0		DGAARL
C[C@@]1(c2ccccc2)CC(C(=O)[O-])(C(=O)[O-])Cc2ccccc21	ZINC000005101869	656490923	/nfs/dbraw/zinc/49/09/23/656490923.db2.gz	HBZVOJXYDMFRHJ-SFHVURJKSA-N	-2	0	310.349	3.094	50	0		DGAARL
O=C([O-])c1c(C(=O)[O-])c(-c2ccc(Cl)cc2)n2c1CCC2	ZINC000004041230	181065933	/nfs/dbraw/zinc/06/59/33/181065933.db2.gz	KSLYDOIZZNBGJV-UHFFFAOYSA-N	-2	0	305.717	3.151	50	0		DGAARL
O=C([O-])c1cc(NC(=O)CCC2CCCCC2)cc(C(=O)[O-])c1	ZINC000004845751	181162686	/nfs/dbraw/zinc/16/26/86/181162686.db2.gz	QUOMIQAZIGOAFH-UHFFFAOYSA-N	-2	0	319.357	3.382	50	0		DGAARL
CCCC[C@H](C(=O)[O-])[C@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002291963	431249646	/nfs/dbraw/zinc/24/96/46/431249646.db2.gz	WWPYVKGNBYMDKE-RISCZKNCSA-N	-2	0	321.373	3.241	50	0		DGAARL
O=C([O-])[C@H](S[C@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000001702004	180889730	/nfs/dbraw/zinc/88/97/30/180889730.db2.gz	LUJIGLVVKMCXHP-OKILXGFUSA-N	-2	0	302.351	3.371	50	0		DGAARL
CCCC[C@@H](C(=O)[O-])[C@@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002291962	431249183	/nfs/dbraw/zinc/24/91/83/431249183.db2.gz	WWPYVKGNBYMDKE-SMDDNHRTSA-N	-2	0	321.373	3.241	50	0		DGAARL
O=C([O-])c1cccc(Nc2c(C(=O)[O-])cnc3ccccc32)c1	ZINC000005510863	181251175	/nfs/dbraw/zinc/25/11/75/181251175.db2.gz	HSJBMEIQOSSCCA-UHFFFAOYSA-N	-2	0	308.293	3.375	50	0		DGAARL
CCCC(CCC)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000000210774	431146466	/nfs/dbraw/zinc/14/64/66/431146466.db2.gz	BCMWORNRVHZTOK-UHFFFAOYSA-N	-2	0	307.346	3.238	50	0		DGAARL
CCCC[C@H](C(=O)[O-])[C@@H](C)CC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000002302593	431248929	/nfs/dbraw/zinc/24/89/29/431248929.db2.gz	RDRKSNUMTIBROZ-FZMZJTMJSA-N	-2	0	321.373	3.241	50	0		DGAARL
S=c1[n-]nc(CCCCCCCCc2n[n-]c(=S)o2)o1	ZINC000003597228	181038275	/nfs/dbraw/zinc/03/82/75/181038275.db2.gz	JDQBDYRFPFBELI-UHFFFAOYSA-N	-2	0	314.436	3.156	50	0		DGAARL
O=C([O-])c1nc2ccccc2c(C(=O)[O-])c1-c1ccc(O)cc1	ZINC000000089200	304283613	/nfs/dbraw/zinc/28/36/13/304283613.db2.gz	XQSXPWNRZVQROF-UHFFFAOYSA-N	-2	0	309.277	3.004	50	0		DGAARL
CCCC[C@@H](C(=O)[O-])[C@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002291964	431248004	/nfs/dbraw/zinc/24/80/04/431248004.db2.gz	WWPYVKGNBYMDKE-BXUZGUMPSA-N	-2	0	321.373	3.241	50	0		DGAARL
O=C([O-])Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)[O-]	ZINC000005011060	304087649	/nfs/dbraw/zinc/08/76/49/304087649.db2.gz	UFEOLBUTJQERSZ-UHFFFAOYSA-N	-2	0	307.305	3.227	50	0		DGAARL
C[C@]1(c2ccccc2)CC(C(=O)[O-])(C(=O)[O-])Cc2ccccc21	ZINC000005101867	656490521	/nfs/dbraw/zinc/49/05/21/656490521.db2.gz	HBZVOJXYDMFRHJ-GOSISDBHSA-N	-2	0	310.349	3.094	50	0		DGAARL
O=C([O-])C[C@H](C(=O)[O-])c1cn(Cc2ccccc2)c2ccccc12	ZINC000000309571	304081465	/nfs/dbraw/zinc/08/14/65/304081465.db2.gz	HBQIJLDPXWEWFR-HNNXBMFYSA-N	-2	0	323.348	3.333	50	0		DGAARL
O=C([O-])c1ccc(Nc2c(C(=O)[O-])cnc3ccccc32)cc1	ZINC000005510861	304248858	/nfs/dbraw/zinc/24/88/58/304248858.db2.gz	FEXHYQGEBCCKAG-UHFFFAOYSA-N	-2	0	308.293	3.375	50	0		DGAARL
CCCCOc1ccc(CS[C@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000001785935	431239877	/nfs/dbraw/zinc/23/98/77/431239877.db2.gz	JPOAUGJNFIWTJB-CYBMUJFWSA-N	-2	0	312.387	3.027	50	0		DGAARL
CCCc1c(C)nc2ccc(C(=O)[O-])cc2c1SCC(=O)[O-]	ZINC000022147412	655609664	/nfs/dbraw/zinc/60/96/64/655609664.db2.gz	SBPMEKYMAVLYAH-UHFFFAOYSA-N	-2	0	319.382	3.371	50	0		DGAARL
CCCC[C@@H](C(=O)[O-])[C@@H](C)CC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000002302594	180918649	/nfs/dbraw/zinc/91/86/49/180918649.db2.gz	RDRKSNUMTIBROZ-SMDDNHRTSA-N	-2	0	321.373	3.241	50	0		DGAARL
CC(C)(C)c1cc(CC(C(=O)[O-])C(=O)[O-])cc(C(C)(C)C)c1O	ZINC000004975311	181182833	/nfs/dbraw/zinc/18/28/33/181182833.db2.gz	KDLDBDSVYNNHGG-UHFFFAOYSA-N	-2	0	322.401	3.315	50	0		DGAARL
O=C([O-])c1oc2cc([O-])ccc2c(=O)c1-c1ccc(F)cc1	ZINC000019703159	304285598	/nfs/dbraw/zinc/28/55/98/304285598.db2.gz	NPAFICBUKKKPOS-UHFFFAOYSA-N	-2	0	300.241	3.003	50	0	biogenic	DGAARL
Cc1oc(CSCc2cc(C(=O)[O-])c(C)o2)cc1C(=O)[O-]	ZINC000000041425	431112935	/nfs/dbraw/zinc/11/29/35/431112935.db2.gz	NZYGSXIHAOWTMO-UHFFFAOYSA-N	-2	0	310.327	3.319	50	0		DGAARL
CCCC[C@H](C(=O)[O-])[C@H](C)CC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000002302595	431248352	/nfs/dbraw/zinc/24/83/52/431248352.db2.gz	RDRKSNUMTIBROZ-RISCZKNCSA-N	-2	0	321.373	3.241	50	0		DGAARL
COc1ccc(-c2c(C(=O)[O-])nc3ccccc3c2C(=O)[O-])cc1	ZINC000000118223	295045510	/nfs/dbraw/zinc/04/55/10/295045510.db2.gz	CDWWIWDVXOQSLL-UHFFFAOYSA-N	-2	0	323.304	3.307	50	0		DGAARL
O=C([O-])c1c(C(=O)[O-])c(-c2cccc(Cl)c2)n2c1CCC2	ZINC000004041226	181065748	/nfs/dbraw/zinc/06/57/48/181065748.db2.gz	LRIHSKNOBAGNNP-UHFFFAOYSA-N	-2	0	305.717	3.151	50	0		DGAARL
CCn1c2ccc(CC(=O)[O-])cc2c2cc(CC(=O)[O-])ccc21	ZINC000004079319	181070364	/nfs/dbraw/zinc/07/03/64/181070364.db2.gz	SPUIFQHIGRNTFJ-UHFFFAOYSA-N	-2	0	311.337	3.069	50	0		DGAARL
O=C([O-])CCc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c21	ZINC000000004763	431112343	/nfs/dbraw/zinc/11/23/43/431112343.db2.gz	KNBSYZNKEAWABY-UHFFFAOYSA-N	-2	0	302.113	3.190	50	0	in-vivo	DGAARL
O=C([O-])C(C(=O)[O-])C1c2ccccc2Sc2ccccc21	ZINC000003073857	655846162	/nfs/dbraw/zinc/84/61/62/655846162.db2.gz	XJHMYBULNXIJIV-UHFFFAOYSA-N	-2	0	300.335	3.069	50	0		DGAARL
CC(C)c1nc(/C=C\c2ccc(C(=O)[O-])cc2)ncc1C(=O)[O-]	ZINC000337122863	253049569	/nfs/dbraw/zinc/04/95/69/253049569.db2.gz	BEPKBOSMKGTFGW-YVMONPNESA-N	-2	0	312.325	3.167	50	0		DGAARL
CC(=C\C(=O)[O-])/C(=C/c1ccc2c3c(cccc31)CC2)C(=O)[O-]	ZINC000034721854	431819166	/nfs/dbraw/zinc/81/91/66/431819166.db2.gz	RRCXGTPUCHVEHL-JXBVNYRQSA-N	-2	0	308.333	3.437	50	0		DGAARL
CC(=C\C(=O)[O-])/C(=C\c1ccc2c3c(cccc31)CC2)C(=O)[O-]	ZINC000005441052	277928440	/nfs/dbraw/zinc/92/84/40/277928440.db2.gz	RRCXGTPUCHVEHL-VZNDOJKJSA-N	-2	0	308.333	3.437	50	0		DGAARL
O=C([O-])c1cc(-c2cc(C(=O)[O-])c3ccccc3n2)ccc1O	ZINC000000001533	431112181	/nfs/dbraw/zinc/11/21/81/431112181.db2.gz	KIWASCBIBBHEML-UHFFFAOYSA-N	-2	0	309.277	3.004	50	0		DGAARL
O=S(=O)(c1cc(Cl)ccc1[O-])c1cc(Cl)ccc1[O-]	ZINC000000152661	431136286	/nfs/dbraw/zinc/13/62/86/431136286.db2.gz	LYNCCKPDWATQNR-UHFFFAOYSA-N	-2	0	319.165	3.237	50	0		DGAARL
Cc1oc2cc([O-])ccc2c(=O)c1Oc1ccc(C(=O)[O-])cc1	ZINC000019902468	302872535	/nfs/dbraw/zinc/87/25/35/302872535.db2.gz	MJYJVCAHAFSTII-UHFFFAOYSA-N	-2	0	312.277	3.298	50	0		DGAARL
O=C([O-])C(=Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)[O-]	ZINC000005048343	181196481	/nfs/dbraw/zinc/19/64/81/181196481.db2.gz	YDRNLEJLOBFBLO-UHFFFAOYSA-N	-2	0	321.332	3.242	50	0		DGAARL
O=C([O-])c1ccc(-n2c(-c3cccs3)n[n-]c2=S)cc1	ZINC000000550855	431199194	/nfs/dbraw/zinc/19/91/94/431199194.db2.gz	ZXNULKWOUQPMMS-UHFFFAOYSA-N	-2	0	303.368	3.357	50	0		DGAARL
CCCC[C@H](C(=O)[O-])[C@@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002291961	431248752	/nfs/dbraw/zinc/24/87/52/431248752.db2.gz	WWPYVKGNBYMDKE-FZMZJTMJSA-N	-2	0	321.373	3.241	50	0		DGAARL
CCCCOc1ccc(CS[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000001785934	180896803	/nfs/dbraw/zinc/89/68/03/180896803.db2.gz	JPOAUGJNFIWTJB-ZDUSSCGKSA-N	-2	0	312.387	3.027	50	0		DGAARL
Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(C)C)cc1	ZINC000170617150	432073371	/nfs/dbraw/zinc/07/33/71/432073371.db2.gz	REULIIRSVGNOGF-UHFFFAOYSA-N	-2	0	323.370	3.210	50	0		DGAARL
CC(C)=C(C(=O)[O-])/C(=C/c1c(C)n(C)c2ccccc12)C(=O)[O-]	ZINC000000526803	431196600	/nfs/dbraw/zinc/19/66/00/431196600.db2.gz	VSMPPDXWCNECNZ-ZROIWOOFSA-N	-2	0	313.353	3.376	50	0	biogenic	DGAARL
O=C([O-])C[C@@H](C(=O)[O-])c1cn(Cc2ccccc2)c2ccccc12	ZINC000000309570	304073256	/nfs/dbraw/zinc/07/32/56/304073256.db2.gz	HBQIJLDPXWEWFR-OAHLLOKOSA-N	-2	0	323.348	3.333	50	0		DGAARL
CC(=C/C(=O)[O-])/C(=C\c1ccc2c3c(cccc31)CC2)C(=O)[O-]	ZINC000005663223	277928402	/nfs/dbraw/zinc/92/84/02/277928402.db2.gz	RRCXGTPUCHVEHL-LJOSEPHYSA-N	-2	0	308.333	3.437	50	0		DGAARL
CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)[O-])c([O-])c1	ZINC000000047739	431113708	/nfs/dbraw/zinc/11/37/08/431113708.db2.gz	FQNKTJPBXAZUGC-UHFFFAOYSA-N	-2	0	313.353	3.168	50	0		DGAARL
O=C([O-])COc1ccc(-c2cc(C(=O)[O-])c3ccccc3n2)cc1	ZINC000000205019	431144574	/nfs/dbraw/zinc/14/45/74/431144574.db2.gz	GVKSRDFEYZANBX-UHFFFAOYSA-N	-2	0	323.304	3.063	50	0		DGAARL
O=C([O-])[C@@H](S[C@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000004991512	181186537	/nfs/dbraw/zinc/18/65/37/181186537.db2.gz	LUJIGLVVKMCXHP-KBPBESRZSA-N	-2	0	302.351	3.371	50	0		DGAARL
CC(=O)C(=C([O-])c1ccccc1)C(C(C)=O)=C([O-])c1ccccc1	ZINC000036372337	431838326	/nfs/dbraw/zinc/83/83/26/431838326.db2.gz	IIHNJBVVXUOWFC-HDICACEKSA-N	-2	0	322.360	3.163	50	0		DGAARL
Cc1oc(C(=O)[O-])cc1CSCc1cc(C(=O)[O-])oc1C	ZINC000004719088	181141941	/nfs/dbraw/zinc/14/19/41/181141941.db2.gz	FKVLAYSMOHAFOJ-UHFFFAOYSA-N	-2	0	310.327	3.319	50	0		DGAARL
Cc1cc(C(=O)[O-])c(CSCc2cc(C(=O)[O-])oc2C)o1	ZINC000004724521	181143142	/nfs/dbraw/zinc/14/31/42/181143142.db2.gz	RXIUWANGZARSBV-UHFFFAOYSA-N	-2	0	310.327	3.319	50	0		DGAARL
CC(=C/C(=O)[O-])/C(=C/c1ccc2c3c(cccc31)CC2)C(=O)[O-]	ZINC000002293820	431249615	/nfs/dbraw/zinc/24/96/15/431249615.db2.gz	RRCXGTPUCHVEHL-WCCCXEKXSA-N	-2	0	308.333	3.437	50	0		DGAARL
CC(=O)C(=C([O-])c1ccccc1)C(C(C)=O)=C([O-])c1ccccc1	ZINC000035939903	182790962	/nfs/dbraw/zinc/79/09/62/182790962.db2.gz	IIHNJBVVXUOWFC-QZTJIDSGSA-N	-2	0	322.360	3.163	50	0		DGAARL
C[C@@H](CCc1ccc(C(=O)CCCC(=O)[O-])s1)CC(=O)[O-]	ZINC000001510396	1177661795	/nfs/dbraw/zinc/66/17/95/1177661795.db2.gz	LDYBWCJEJDZCNH-JTQLQIEISA-N	-2	0	312.387	3.229	50	0		DGAARL
Cc1oc(C(=O)[O-])cc1CSCc1cc(C(=O)[O-])c(C)o1	ZINC000005060148	181198517	/nfs/dbraw/zinc/19/85/17/181198517.db2.gz	HPRRSGUVFUNSCJ-UHFFFAOYSA-N	-2	0	310.327	3.319	50	0		DGAARL
CC1=Nc2ccccc2C1=[NH+][N-]c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000004071573	400084181	/nfs/dbraw/zinc/08/41/81/400084181.db2.gz	YCKLQNWEBXTQFJ-UHFFFAOYSA-N	-2	0	323.308	3.005	50	0		DGAARL
O=C([O-])CSc1cccc2c(SCC(=O)[O-])cccc12	ZINC000003683889	400084264	/nfs/dbraw/zinc/08/42/64/400084264.db2.gz	DCNIOIKYBSWCKA-UHFFFAOYSA-N	-2	0	308.380	3.193	50	0		DGAARL
CC(C)c1nc(/C=C/c2ccc(C(=O)[O-])cc2)ncc1C(=O)[O-]	ZINC000169989281	280660300	/nfs/dbraw/zinc/66/03/00/280660300.db2.gz	BEPKBOSMKGTFGW-VMPITWQZSA-N	-2	0	312.325	3.167	50	0		DGAARL
Cc1cc(C(=O)[O-])c(CSCc2cc(C(=O)[O-])c(C)o2)o1	ZINC000004892763	181169181	/nfs/dbraw/zinc/16/91/81/181169181.db2.gz	IEWKDARHGVRUJJ-UHFFFAOYSA-N	-2	0	310.327	3.319	50	0		DGAARL
O=C([O-])CCCc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1	ZINC000000406957	304051847	/nfs/dbraw/zinc/05/18/47/304051847.db2.gz	PBCSZTCIOAKNOF-UHFFFAOYSA-N	-2	0	312.321	3.023	50	0		DGAARL
O=C([O-])[C@H](S[C@@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000001702005	180889847	/nfs/dbraw/zinc/88/98/47/180889847.db2.gz	LUJIGLVVKMCXHP-ZIAGYGMSSA-N	-2	0	302.351	3.371	50	0		DGAARL
Cc1ccc(-c2c(C(=O)[O-])c(C(=O)[O-])c3n2CSC3)cc1	ZINC000004002227	431292782	/nfs/dbraw/zinc/29/27/82/431292782.db2.gz	NCAYSKKPHVQSBS-UHFFFAOYSA-N	-2	0	303.339	3.064	50	0		DGAARL