smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1oc2cc([O-])ccc2cc1-c1nc2ccccc2[n-]1	ZINC000000042155	285228488	/nfs/dbraw/zinc/22/84/88/285228488.db2.gz	FKLWVMVXBCSONV-UHFFFAOYSA-N	-2	3	278.267	3.042	50	0	biogenic	CGAAHL
[O-]c1cc(O)ccc1-c1n[n-]c(=S)n1-c1ccccc1	ZINC000001264822	368406503	/nfs/dbraw/zinc/40/65/03/368406503.db2.gz	IHJVYLCDCXJPSL-UHFFFAOYSA-N	-2	3	285.328	3.008	50	0		CGAAHL
COc1ccc(-c2c(C)oc3cc([O-])cc([O-])c3c2=O)cc1	ZINC000006556398	170212556	/nfs/dbraw/zinc/21/25/56/170212556.db2.gz	PMZQAGVKVKZKQB-UHFFFAOYSA-N	-2	3	298.294	3.188	50	0	biogenic	CGAAHL
CSC(=S)[N-]CCCCCC[N-]C(=S)SC	ZINC000002010705	368443260	/nfs/dbraw/zinc/44/32/60/368443260.db2.gz	KXZRRVOMEZYCFQ-UHFFFAOYSA-N	-2	3	296.552	3.022	50	0		CGAAHL
COc1ccc(C([O-])=CC(=O)c2cc(C)ccc2[O-])cc1	ZINC000100663002	370281808	/nfs/dbraw/zinc/28/18/08/370281808.db2.gz	VCEIXMZBKPBKQX-UHFFFAOYSA-N	-2	3	284.311	3.165	50	0		CGAAHL
O=C1[N-]C(=S)SC1=Cc1cc(Cl)ccc1[O-]	ZINC000016992059	368724753	/nfs/dbraw/zinc/72/47/53/368724753.db2.gz	OYUGKKNIIOTAPN-YWEYNIOJSA-N	-2	3	271.750	3.375	50	0		CGAAHL
Cc1ccc(C([O-])=CC(=O)c2cc(C)ccc2[O-])cc1	ZINC000107145822	345932773	/nfs/dbraw/zinc/93/27/73/345932773.db2.gz	SCVOIIUCRKCTAX-UHFFFAOYSA-N	-2	3	268.312	3.465	50	0		CGAAHL
CC(=NNc1ccc(C(=O)[O-])cc1)c1ccc(C)cc1[O-]	ZINC000252474501	377626166	/nfs/dbraw/zinc/62/61/66/377626166.db2.gz	GNZGUZHRYSZQFU-UHFFFAOYSA-N	-2	3	284.315	3.235	50	0		CGAAHL
O=c1c(-c2ccccc2F)coc2cc([O-])cc([O-])c12	ZINC000005731331	170134500	/nfs/dbraw/zinc/13/45/00/170134500.db2.gz	YVJRFKZMPCHVJW-UHFFFAOYSA-N	-2	3	272.231	3.010	50	0		CGAAHL
O=c1c(Oc2ccc(F)cc2)coc2cc([O-])cc([O-])c12	ZINC000006557401	170213087	/nfs/dbraw/zinc/21/30/87/170213087.db2.gz	VXXOBUIERKQLOC-UHFFFAOYSA-N	-2	3	288.230	3.136	50	0	biogenic	CGAAHL
CCCC(=O)c1cc(C(=O)CCC)c([O-])c(C)c1[O-]	ZINC000000386238	368355687	/nfs/dbraw/zinc/35/56/87/368355687.db2.gz	LRNCRCWXBAXVRI-UHFFFAOYSA-N	-2	3	264.321	3.372	50	0		CGAAHL
CC(=NNc1cccc(C(=O)[O-])c1)c1ccc(C)cc1[O-]	ZINC000252475329	377625101	/nfs/dbraw/zinc/62/51/01/377625101.db2.gz	YLTIRENWSLYFIZ-UHFFFAOYSA-N	-2	3	284.315	3.235	50	0		CGAAHL
O=C([O-])C[C@@H](c1ccccc1)c1cc(F)ccc1[O-]	ZINC000015106165	368690620	/nfs/dbraw/zinc/69/06/20/368690620.db2.gz	SZLZBFWOOXQHHC-LBPRGKRZSA-N	-2	3	260.264	3.138	50	0		CGAAHL
Cc1ccc([O-])c(C(=O)C=C([O-])c2ccccc2C)c1	ZINC000100489380	370279546	/nfs/dbraw/zinc/27/95/46/370279546.db2.gz	IXRYCWWRJIOAAO-UHFFFAOYSA-N	-2	3	268.312	3.465	50	0	biogenic	CGAAHL
CC(=O)c1cc2c(cc1[O-])oc1cc([O-])c(C(C)=O)cc12	ZINC000043214965	369245807	/nfs/dbraw/zinc/24/58/07/369245807.db2.gz	OAGRRGICYPIMRQ-UHFFFAOYSA-N	-2	3	284.267	3.402	50	0		CGAAHL
O=C([O-])C[C@H](c1ccccc1)c1cc(F)ccc1[O-]	ZINC000015106169	170657651	/nfs/dbraw/zinc/65/76/51/170657651.db2.gz	SZLZBFWOOXQHHC-GFCCVEGCSA-N	-2	3	260.264	3.138	50	0		CGAAHL
Cc1ccc(C(=O)C=C([O-])c2ccccc2C)c([O-])c1	ZINC000004638135	368553518	/nfs/dbraw/zinc/55/35/18/368553518.db2.gz	ZUNCJHDHTZWAKD-UHFFFAOYSA-N	-2	3	268.312	3.465	50	0		CGAAHL
Cc1ccc(NC(=O)CC2(CC(=O)[O-])CCCC2)c([O-])c1	ZINC000007779730	170302326	/nfs/dbraw/zinc/30/23/26/170302326.db2.gz	CPWFBXPGCPTYQM-UHFFFAOYSA-N	-2	3	291.347	3.064	50	0		CGAAHL
O=C1[N-]C(=S)C(=Cc2cc(Cl)ccc2[O-])S1	ZINC000001803118	296358908	/nfs/dbraw/zinc/35/89/08/296358908.db2.gz	FSGPCZYCWZUCBJ-XBXARRHUSA-N	-2	3	271.750	3.170	50	0		CGAAHL
Cc1ccccc1-n1c(-c2ccc(O)cc2[O-])n[n-]c1=S	ZINC000005926968	170156669	/nfs/dbraw/zinc/15/66/69/170156669.db2.gz	IWKGSTYKABQEJU-UHFFFAOYSA-N	-2	3	299.355	3.317	50	0		CGAAHL
COc1ccc(C([O-])=CC(=O)c2ccc(C)cc2[O-])cc1	ZINC000100435052	370278946	/nfs/dbraw/zinc/27/89/46/370278946.db2.gz	FDSWLEMPCDVWNG-UHFFFAOYSA-N	-2	3	284.311	3.165	50	0	biogenic	CGAAHL
CC(C)c1c([O-])nc(SCc2ccc(F)cc2)[n-]c1=O	ZINC000005095304	170065788	/nfs/dbraw/zinc/06/57/88/170065788.db2.gz	JDKLZFBWLOCABV-UHFFFAOYSA-N	-2	3	294.351	3.030	50	0		CGAAHL
O=C([O-])Cc1ccc([O-])c(-c2cc(F)cc3cccnc32)c1	ZINC000534676910	328352089	/nfs/dbraw/zinc/35/20/89/328352089.db2.gz	LDEBVIOSZYMPFF-UHFFFAOYSA-N	-2	3	297.285	3.374	50	0		CGAAHL
Cc1ccc(C(=O)C=C([O-])c2ccccc2)c([O-])c1	ZINC000106435001	186117277	/nfs/dbraw/zinc/11/72/77/186117277.db2.gz	LRGILNVRZXLMQP-UHFFFAOYSA-N	-2	3	254.285	3.156	50	0		CGAAHL
Cc1ccc(C(=O)C=C([O-])c2cccc(C)c2)c([O-])c1	ZINC000100143295	370272486	/nfs/dbraw/zinc/27/24/86/370272486.db2.gz	FBZYHQIKJSWEER-UHFFFAOYSA-N	-2	3	268.312	3.465	50	0		CGAAHL
COc1ccc([O-])c(C(=O)C=C([O-])c2ccccc2C)c1	ZINC000004638000	368552507	/nfs/dbraw/zinc/55/25/07/368552507.db2.gz	VHTSKMHKLINOAO-UHFFFAOYSA-N	-2	3	284.311	3.165	50	0		CGAAHL
O=C([O-])c1ccc(-c2ccc([O-])c(F)c2)cc1F	ZINC000065341027	369667706	/nfs/dbraw/zinc/66/77/06/369667706.db2.gz	WAOJTEBFVYXERU-UHFFFAOYSA-N	-2	3	250.200	3.036	50	0		CGAAHL
O=C([O-])c1cc(NN=Cc2ccccc2[O-])ccc1Cl	ZINC000254812586	377713014	/nfs/dbraw/zinc/71/30/14/377713014.db2.gz	NQTZGAVKSIJUBJ-UHFFFAOYSA-N	-2	3	290.706	3.190	50	0		CGAAHL
CC[C@H](C)c1c([O-])nc(SCc2ccccc2)[n-]c1=O	ZINC000008607103	170342652	/nfs/dbraw/zinc/34/26/52/170342652.db2.gz	FPVWAFWRULQCFX-JTQLQIEISA-N	-2	3	290.388	3.281	50	0		CGAAHL
CCCCc1c([O-])nc(SCc2ccccc2)[n-]c1=O	ZINC000010150568	170398476	/nfs/dbraw/zinc/39/84/76/170398476.db2.gz	QFXJRCHJTLLKNV-UHFFFAOYSA-N	-2	3	290.388	3.110	50	0		CGAAHL
Cc1ccc(C([O-])=CC(=O)c2ccc(C)cc2[O-])cc1	ZINC000004693019	368557036	/nfs/dbraw/zinc/55/70/36/368557036.db2.gz	HAGNHCZVDLXREA-UHFFFAOYSA-N	-2	3	268.312	3.465	50	0	biogenic	CGAAHL
O=C1[N-]C(=S)SC1=Cc1cc(Cl)ccc1[O-]	ZINC000002536905	368461503	/nfs/dbraw/zinc/46/15/03/368461503.db2.gz	OYUGKKNIIOTAPN-XBXARRHUSA-N	-2	3	271.750	3.375	50	0		CGAAHL
COc1ccccc1C([O-])=CC(=O)c1ccc(C)cc1[O-]	ZINC000105991636	186096834	/nfs/dbraw/zinc/09/68/34/186096834.db2.gz	KBFVXXLQSIZKNK-UHFFFAOYSA-N	-2	3	284.311	3.165	50	0	biogenic	CGAAHL
COc1ccc([O-])c(C(=O)C=C([O-])c2cccc(C)c2)c1	ZINC000102736978	345918592	/nfs/dbraw/zinc/91/85/92/345918592.db2.gz	KHYPJFCUJRISKI-UHFFFAOYSA-N	-2	3	284.311	3.165	50	0		CGAAHL
O=C(c1ccc([O-])cc1[O-])c1cccc2ccccc21	ZINC000000410246	368361509	/nfs/dbraw/zinc/36/15/09/368361509.db2.gz	QFQVIMDXAHOIIR-UHFFFAOYSA-N	-2	3	264.280	3.482	50	0		CGAAHL
Cc1ccc([O-])c(C(=O)C=C([O-])c2ccccc2)c1	ZINC000100015384	370270515	/nfs/dbraw/zinc/27/05/15/370270515.db2.gz	OKAQJPKEOQHKKY-UHFFFAOYSA-N	-2	3	254.285	3.156	50	0		CGAAHL
COc1ccc([O-])c(C(=O)C=C([O-])c2ccc(C)cc2)c1	ZINC000100566008	392267678	/nfs/dbraw/zinc/26/76/78/392267678.db2.gz	ZYYCOOKBSWAMKG-UHFFFAOYSA-N	-2	3	284.311	3.165	50	0		CGAAHL
O=C([O-])c1cc(-c2ccccc2[O-])nc2ccccc21	ZINC000000873904	368397298	/nfs/dbraw/zinc/39/72/98/368397298.db2.gz	CLNACIFBPMMXKX-UHFFFAOYSA-N	-2	3	265.268	3.306	50	0		CGAAHL
Cc1ccc(C(=O)C=C([O-])c2cccc(F)c2)c([O-])c1	ZINC000004637989	368552809	/nfs/dbraw/zinc/55/28/09/368552809.db2.gz	SHNUBKCHZZITIP-UHFFFAOYSA-N	-2	3	272.275	3.295	50	0	aggregator	CGAAHL
CC(C)(c1ccc([O-])c(C=O)c1)c1ccc([O-])c(C=O)c1	ZINC000000337947	368343114	/nfs/dbraw/zinc/34/31/14/368343114.db2.gz	NDPHRUYQTSIYDL-UHFFFAOYSA-N	-2	3	284.311	3.049	50	0		CGAAHL
O=c1nc(-c2ccc([O-])c(Cl)c2)[n-]c2ccsc21	ZINC000048603529	304819343	/nfs/dbraw/zinc/81/93/43/304819343.db2.gz	MCZILOSOABCGLL-UHFFFAOYSA-N	-2	3	278.720	3.011	50	0		CGAAHL
CCCCCCc1cc2cc(C(=O)[O-])c(=O)oc2cc1[O-]	ZINC000002066814	368446303	/nfs/dbraw/zinc/44/63/03/368446303.db2.gz	IHSRELPNWZUPBT-UHFFFAOYSA-N	-2	3	290.315	3.320	50	0	biogenic	CGAAHL
Cc1ccccc1C([O-])=CC(=O)c1ccccc1[O-]	ZINC000100429121	370279166	/nfs/dbraw/zinc/27/91/66/370279166.db2.gz	AINGELDNNQNLRR-UHFFFAOYSA-N	-2	3	254.285	3.156	50	0	biogenic	CGAAHL
O=c1[n-]c(-c2ccccc2[O-])nc2c1Cc1ccccc1O2	ZINC000000493985	285397736	/nfs/dbraw/zinc/39/77/36/285397736.db2.gz	CYVBCNQWLZPOTK-UHFFFAOYSA-N	-2	3	292.294	3.251	50	0		CGAAHL
CC[C@@H](C)c1c([O-])nc(SCc2ccccc2)[n-]c1=O	ZINC000008642562	529427965	/nfs/dbraw/zinc/42/79/65/529427965.db2.gz	FPVWAFWRULQCFX-SNVBAGLBSA-N	-2	3	290.388	3.281	50	0		CGAAHL
Cc1oc2cc([O-])cc([O-])c2c(=O)c1-c1ccccc1	ZINC000005730173	368564568	/nfs/dbraw/zinc/56/45/68/368564568.db2.gz	MXFHUAREZRSXMW-UHFFFAOYSA-N	-2	3	268.268	3.180	50	0		CGAAHL
CCC=C(C(=O)[O-])c1csc(=NC(=O)OC(C)(C)C)[n-]1	ZINC000021300534	171300838	/nfs/dbraw/zinc/30/08/38/171300838.db2.gz	XIXNSLABECPEMI-VURMDHGXSA-N	-2	3	298.364	3.368	50	0		CGAAHL
Cn1c(-c2cc3ccccc3cc2[O-])n[n-]c1=S	ZINC000002491308	368457291	/nfs/dbraw/zinc/45/72/91/368457291.db2.gz	INDRBEGHEMXEBV-UHFFFAOYSA-N	-2	3	257.318	3.003	50	0		CGAAHL
O=c1c(-c2nc3ccccc3[n-]2)coc2cc([O-])ccc21	ZINC000005687460	368565163	/nfs/dbraw/zinc/56/51/63/368565163.db2.gz	XPPVMMLPPOVCOG-UHFFFAOYSA-N	-2	3	278.267	3.042	50	0		CGAAHL
Cc1ccc([O-])c(C(=O)C=C([O-])c2cccc(F)c2)c1	ZINC000004637987	368552619	/nfs/dbraw/zinc/55/26/19/368552619.db2.gz	WDTPYUPMJGKEMJ-UHFFFAOYSA-N	-2	3	272.275	3.295	50	0		CGAAHL
O=C([O-])c1cc(-c2cc([O-])cc(Cl)c2)cs1	ZINC000065343354	369667373	/nfs/dbraw/zinc/66/73/73/369667373.db2.gz	XSIWIYPWPDPKSX-UHFFFAOYSA-N	-2	3	254.694	3.472	50	0		CGAAHL
O=C([O-])c1cccc2oc(/C=C/c3cccc([O-])c3)nc21	ZINC000328597100	374368248	/nfs/dbraw/zinc/36/82/48/374368248.db2.gz	DLIBQMKKZTVHHB-BQYQJAHWSA-N	-2	3	281.267	3.402	50	0		CGAAHL
Cc1cccc(C([O-])=CC(=O)c2ccccc2[O-])c1	ZINC000100143297	370272528	/nfs/dbraw/zinc/27/25/28/370272528.db2.gz	SHMQLAKWILXZCI-UHFFFAOYSA-N	-2	3	254.285	3.156	50	0		CGAAHL
Cc1ccc([O-])c(C(=O)C=C([O-])c2cccs2)c1	ZINC000103002622	397648023	/nfs/dbraw/zinc/64/80/23/397648023.db2.gz	DRTRYRQLMVCFBX-UHFFFAOYSA-N	-2	3	260.314	3.218	50	0		CGAAHL
O=C([O-])c1ccc(-c2cc(F)cc3cccnc32)c([O-])c1	ZINC000534651817	328337605	/nfs/dbraw/zinc/33/76/05/328337605.db2.gz	UDUVESOVGNFMFT-UHFFFAOYSA-N	-2	3	283.258	3.445	50	0		CGAAHL
Cc1c(Cc2ccccc2)c(=O)oc2cc([O-])cc([O-])c12	ZINC000005955842	170162019	/nfs/dbraw/zinc/16/20/19/170162019.db2.gz	UKYMHVBZOSPIOA-UHFFFAOYSA-N	-2	3	282.295	3.103	50	0	biogenic	CGAAHL
O=c1c(-c2ccc(F)cc2)coc2cc([O-])cc([O-])c12	ZINC000005997152	170165842	/nfs/dbraw/zinc/16/58/42/170165842.db2.gz	HLJQVJJPGXGGCH-UHFFFAOYSA-N	-2	3	272.231	3.010	50	0	biogenic	CGAAHL
O=C([O-])CCC(=O)c1ccc([O-])c(C2CCCCC2)c1	ZINC000071772892	369810156	/nfs/dbraw/zinc/81/01/56/369810156.db2.gz	ADVRHXPIKSBXJD-UHFFFAOYSA-N	-2	3	276.332	3.487	50	0		CGAAHL
Cc1ccc(C([O-])=CC(=O)c2ccccc2[O-])cc1	ZINC000100428964	370279210	/nfs/dbraw/zinc/27/92/10/370279210.db2.gz	CLJWGWQMLQNZOL-UHFFFAOYSA-N	-2	3	254.285	3.156	50	0		CGAAHL
CC(=NNc1ccc(C(=O)[O-])cc1)c1cc(F)ccc1[O-]	ZINC000254555415	377710426	/nfs/dbraw/zinc/71/04/26/377710426.db2.gz	OZLNFOOFLZOMBL-UHFFFAOYSA-N	-2	3	288.278	3.066	50	0		CGAAHL
CCC=C(C(=O)[O-])c1csc(=NC(=O)OC(C)(C)C)[n-]1	ZINC000021992417	171346559	/nfs/dbraw/zinc/34/65/59/171346559.db2.gz	XIXNSLABECPEMI-SOFGYWHQSA-N	-2	3	298.364	3.368	50	0		CGAAHL