smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCc1c2c(c(=O)c3c([O-])c(O)c(-c4ccccc4)oc1-3)C=CC(C)(C)O2	ZINC000003197583	560188697	/nfs/dbraw/zinc/18/86/97/560188697.db2.gz	BPGVKIFGOXGHPB-UHFFFAOYSA-N	-1	1	404.462	5.564	1	0	in-vitro	HKAFMM
CC(C)=CCC1=C([O-])C2=C(O)C(=O)C(c3ccc(O)cc3)OC2=C(CC=C(C)C)C1=O	ZINC000003871182	291285967	/nfs/dbraw/zinc/28/59/67/291285967.db2.gz	HKKPHUAEOHCSKC-UHFFFAOYSA-N	-1	1	422.477	5.300	1	0	biogenic,in-vitro	HKAFMM
COc1ccc(-c2c([O-])c3cc4c(c(CC=C(C)C)c3oc2=O)OC(C)(C)CC4)cc1	ZINC000004175651	560197371	/nfs/dbraw/zinc/19/73/71/560197371.db2.gz	RHTDUAVQLTUWGH-UHFFFAOYSA-N	-1	1	420.505	5.787	1	0	in-vitro	HKAFMM
CC(C)=CCC[C@]1(C)C=Cc2cc([C@@H]3CC(=O)c4c(O)cc([O-])cc4O3)c(O)cc2O1	ZINC000005158748	571688751	/nfs/dbraw/zinc/68/87/51/571688751.db2.gz	FZAZNGMSARSUNC-WIOPSUGQSA-N	-1	1	422.477	5.421	1	0	endogenous,in-man	HKAFMM
CC(C)=CCC[C@]1(C)C=Cc2cc([C@H]3CC(=O)c4c(O)cc([O-])cc4O3)c(O)cc2O1	ZINC000005158749	571688559	/nfs/dbraw/zinc/68/85/59/571688559.db2.gz	FZAZNGMSARSUNC-RCZVLFRGSA-N	-1	1	422.477	5.421	1	0	endogenous,in-man	HKAFMM
CC(C)=CCC[C@@]1(C)C=Cc2cc([C@@H]3CC(=O)c4c(O)cc([O-])cc4O3)c(O)cc2O1	ZINC000005158782	571688577	/nfs/dbraw/zinc/68/85/77/571688577.db2.gz	FZAZNGMSARSUNC-DHLKQENFSA-N	-1	1	422.477	5.421	1	0	endogenous,in-man	HKAFMM
CC(C)=CCC[C@@]1(C)C=Cc2cc([C@H]3CC(=O)c4c(O)cc([O-])cc4O3)c(O)cc2O1	ZINC000005158783	571688698	/nfs/dbraw/zinc/68/86/98/571688698.db2.gz	FZAZNGMSARSUNC-RDGATRHJSA-N	-1	1	422.477	5.421	1	0	endogenous,in-man	HKAFMM
CC(C)=CCOc1ccc(-c2coc3cc4c(c(=O)c-3c2[O-])C=CC(C)(C)O4)cc1	ZINC000005601502	560202532	/nfs/dbraw/zinc/20/25/32/560202532.db2.gz	OHVOXMFXCZKNPR-UHFFFAOYSA-N	-1	1	404.462	5.695	1	0	biogenic,in-vitro	HKAFMM
CC(C)=CCC/C(C)=C/Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O	ZINC000005854068	560203565	/nfs/dbraw/zinc/20/35/65/560203565.db2.gz	GOAUTULGLLBZSR-YLLUOSTHSA-N	-1	1	408.494	5.745	1	0	in-vitro	HKAFMM
CC(C)=CCC[C@]1(C)C=Cc2c(CCC(=O)c3ccc([O-])cc3O)ccc(O)c2O1	ZINC000013340816	574413163	/nfs/dbraw/zinc/41/31/63/574413163.db2.gz	NZEMOONSVTXJCP-RUZDIDTESA-N	-1	1	408.494	5.530	1	0	endogenous,in-man	HKAFMM
CC(C)=CCC[C@@]1(C)C=Cc2c(CCC(=O)c3ccc([O-])cc3O)ccc(O)c2O1	ZINC000013340818	574413153	/nfs/dbraw/zinc/41/31/53/574413153.db2.gz	NZEMOONSVTXJCP-VWLOTQADSA-N	-1	1	408.494	5.530	1	0	endogenous,in-man	HKAFMM
CC[C@@H](C)C(=O)c1c([O-])c2c(c3c(-c4ccccc4)cc(=O)oc13)OC(C)(C)C=C2	ZINC000013382693	291292521	/nfs/dbraw/zinc/29/25/21/291292521.db2.gz	MIXHWJJKSJFGCZ-CQSZACIVSA-N	-1	1	404.462	5.579	1	0	biogenic,in-vitro	HKAFMM
CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3cc4c(c(=O)c-3c([O-])c21)C=CC(C)(C)O4	ZINC000013411949	571700455	/nfs/dbraw/zinc/70/04/55/571700455.db2.gz	UEENYRGPBCHSLB-GOSISDBHSA-N	-1	1	418.445	5.455	1	0	endogenous,in-man	HKAFMM
CC(C)=C[C@@H]1Oc2cc(O)ccc2-c2oc3cc4c(c(=O)c-3c([O-])c21)C=CC(C)(C)O4	ZINC000013411952	571700808	/nfs/dbraw/zinc/70/08/08/571700808.db2.gz	UEENYRGPBCHSLB-SFHVURJKSA-N	-1	1	418.445	5.455	1	0	endogenous,in-man	HKAFMM
CCCCc1oc2ccccc2c1Cc1ccc2c(ccc([O-])c2Br)c1	ZINC000013806813	581095084	/nfs/dbraw/zinc/09/50/84/581095084.db2.gz	BMJMHOUSOXSXOP-UHFFFAOYSA-N	-1	1	409.323	6.988	1	0		HKAFMM
CC(C)=CCC/C(C)=C/CC1=C([O-])C2=C(O)C(=O)C(c3ccc(O)cc3)OC2=CC1=O	ZINC000014584389	560222343	/nfs/dbraw/zinc/22/23/43/560222343.db2.gz	MBIJQAHZUBUPNM-VIZOYTHASA-N	-1	1	422.477	5.518	1	0	in-vitro	HKAFMM
CC(C)=CCC[C@]1(C)C=Cc2c(O)ccc([C@@H]3CC(=O)c4c(O)cc([O-])cc4O3)c2O1	ZINC000014690564	291285251	/nfs/dbraw/zinc/28/52/51/291285251.db2.gz	BVVVHQJFODXUQX-SQJMNOBHSA-N	-1	1	422.477	5.421	1	0	biogenic,in-vitro	HKAFMM
CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc([O-])c(CC=C(C)C)c3O2)c(O)cc1O	ZINC000014727511	291287376	/nfs/dbraw/zinc/28/73/76/291287376.db2.gz	IPNPAENNCXAVSJ-QHCPKHFHSA-N	-1	1	424.493	5.233	1	0		HKAFMM
CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C[C@H](c1c(O)cccc1O)O2	ZINC000014727518	291285815	/nfs/dbraw/zinc/28/58/15/291285815.db2.gz	ILTTZDSANMIMOU-HXUWFJFHSA-N	-1	1	424.493	5.233	1	0	biogenic,in-vitro	HKAFMM
CC(C)=CCc1cc2c(c(CC=C(C)C)c1[O-])O[C@@H](c1ccc(O)cc1O)CC2=O	ZINC000014780759	291287636	/nfs/dbraw/zinc/28/76/36/291287636.db2.gz	KKTGOPZGAOCPHN-HSZRJFAPSA-N	-1	1	408.494	5.527	1	0	biogenic,in-vitro	HKAFMM
CC(C)=CCc1c(O)ccc([C@H]2COc3c(ccc([O-])c3CC=C(C)C)C2=O)c1O	ZINC000014780891	291286376	/nfs/dbraw/zinc/28/63/76/291286376.db2.gz	XQNULGVMJUJZML-HXUWFJFHSA-N	-1	1	408.494	5.180	1	0	biogenic,in-vitro	HKAFMM
COc1cc(O)ccc1[C@@H]1COc2c(cc(CC=C(C)C)c([O-])c2CC=C(C)C)C1=O	ZINC000014780906	291294359	/nfs/dbraw/zinc/29/43/59/291294359.db2.gz	YECSENDGXURKQA-QFIPXVFZSA-N	-1	1	422.521	5.483	1	0	biogenic,in-vitro	HKAFMM
CC1=CCCC(C)(C)[C@H]1CC1=C([O-])C=C2OC(c3ccc(O)cc3)C(=O)C(O)=C2C1=O	ZINC000014825106	291290069	/nfs/dbraw/zinc/29/00/69/291290069.db2.gz	ZDMLVDJENNJFML-KRWDZBQOSA-N	-1	1	422.477	5.207	1	0	biogenic,in-vitro	HKAFMM
CC1(C)C=Cc2cc(-c3coc4cc5c(c(=O)c-4c3[O-])C=CC(C)(C)O5)ccc2O1	ZINC000014825188	291288697	/nfs/dbraw/zinc/28/86/97/291288697.db2.gz	IDCBSMFPUHMLOY-UHFFFAOYSA-N	-1	1	402.446	5.534	1	0	biogenic,in-vitro	HKAFMM
CC1(C)C=Cc2cc(-c3coc4cc5c(c(=O)c-4c3[O-])C=CC(C)(C)O5)c(O)cc2O1	ZINC000014825190	291288707	/nfs/dbraw/zinc/28/87/07/291288707.db2.gz	KFPMUQSSOONJHJ-UHFFFAOYSA-N	-1	1	418.445	5.240	1	0	biogenic,in-vitro	HKAFMM
CC1(C)C=Cc2cc(-c3coc4cc5c(c([O-])c4c3=O)C=CC(C)(C)O5)c(O)cc2O1	ZINC000014825190	291288711	/nfs/dbraw/zinc/28/87/11/291288711.db2.gz	KFPMUQSSOONJHJ-UHFFFAOYSA-N	-1	1	418.445	5.240	1	0	biogenic,in-vitro	HKAFMM
CC(C)=CCc1c([O-])cc(O)c2c1O[C@H](c1ccc3c(c1)CCC(C)(C)O3)CC2=O	ZINC000015205964	291285978	/nfs/dbraw/zinc/28/59/78/291285978.db2.gz	UUJGHXKKHDPLPR-QFIPXVFZSA-N	-1	1	408.494	5.417	1	0	biogenic,in-vitro	HKAFMM
C/C=C(\C)c1cc(O)c(C)c(OC(=O)c2c(O)c(C)c([O-])c(Cl)c2/C(C)=C/C)c1	ZINC000015265761	291281104	/nfs/dbraw/zinc/28/11/04/291281104.db2.gz	AEQBAXLIEJZXPN-MKICQXMISA-N	-1	1	416.901	6.139	1	0	biogenic,in-vitro	HKAFMM
CC[C@@H](c1ccccc1)c1c([O-])c2c(oc1=O)[C@H](Cc1ccccc1)CCCCCC2	ZINC000027520581	581095294	/nfs/dbraw/zinc/09/52/94/581095294.db2.gz	QEYQUQCTTUQQLK-GOTSBHOMSA-N	-1	1	416.561	6.720	1	0		HKAFMM
CC[C@H](c1ccccc1)c1c([O-])c2c(oc1=O)[C@H](Cc1ccccc1)CCCCCC2	ZINC000027520583	581095384	/nfs/dbraw/zinc/09/53/84/581095384.db2.gz	QEYQUQCTTUQQLK-XZOQPEGZSA-N	-1	1	416.561	6.720	1	0		HKAFMM
CC[C@@H](c1ccccc1)c1c([O-])c2c(oc1=O)[C@@H](Cc1ccccc1)CCCCCC2	ZINC000027520585	581095303	/nfs/dbraw/zinc/09/53/03/581095303.db2.gz	QEYQUQCTTUQQLK-PKTZIBPZSA-N	-1	1	416.561	6.720	1	0		HKAFMM
CC[C@H](c1ccccc1)c1c([O-])c2c(oc1=O)[C@@H](Cc1ccccc1)CCCCCC2	ZINC000027520587	581095378	/nfs/dbraw/zinc/09/53/78/581095378.db2.gz	QEYQUQCTTUQQLK-DHIUTWEWSA-N	-1	1	416.561	6.720	1	0		HKAFMM
CC(C)=CCC/C(C)=C/Cc1cc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)ccc1O	ZINC000034059763	291284704	/nfs/dbraw/zinc/28/47/04/291284704.db2.gz	QEXZVESBFWVISP-GBXRJUDBSA-N	-1	1	408.494	5.745	1	0	biogenic,in-vitro	HKAFMM
CC(C)=CCc1c2oc(-c3ccc(O)cc3)c(O)c([O-])c-2c(=O)c2c1OC(C)(C)C=C2	ZINC000043060875	291286725	/nfs/dbraw/zinc/28/67/25/291286725.db2.gz	GMVWMCZZGCSTMK-UHFFFAOYSA-N	-1	1	420.461	5.270	1	0	biogenic,in-vitro	HKAFMM
CC(C)=CCc1c([O-])c(C=CC(C)C)c(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	ZINC000059587549	291285762	/nfs/dbraw/zinc/28/57/62/291285762.db2.gz	XCIRMVJXNNMDAI-FERLCFGISA-N	-1	1	424.493	5.393	1	0	biogenic,in-vitro	HKAFMM
CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)c(O)c2c1OC(C)(C)C=C2	ZINC000059777472	291287354	/nfs/dbraw/zinc/28/73/54/291287354.db2.gz	MKFGDBFFGQCOGU-FQEVSTJZSA-N	-1	1	422.477	5.203	1	0	biogenic,in-vitro	HKAFMM
CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc2c1OC(C)(C)CC2	ZINC000095486052	291287587	/nfs/dbraw/zinc/28/75/87/291287587.db2.gz	INSMSALGNVLSAY-NRFANRHFSA-N	-1	1	408.494	5.417	1	0	biogenic,in-vitro	HKAFMM
COc1cc2c(c([O-])c1C/C=C(\C)CCC=C(C)C)C(=O)N(CCc1ccccc1)C2	ZINC000095911883	291294731	/nfs/dbraw/zinc/29/47/31/291294731.db2.gz	ULSKNVPXNYBAQZ-DEDYPNTBSA-N	-1	1	419.565	5.835	1	0	biogenic,in-vitro	HKAFMM
CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3C2)cc2c1OC(C)(C)C=C2	ZINC000095918665	291287350	/nfs/dbraw/zinc/28/73/50/291287350.db2.gz	HQBQVBRNEMTVHN-IBGZPJMESA-N	-1	1	404.506	5.703	1	0	biogenic,in-vitro	HKAFMM
CC(C)=CCc1c([O-])c2c(=O)c3c(cc-2oc1-c1ccc(O)cc1O)OC(C)(C)C=C3	ZINC000013130923	291285821	/nfs/dbraw/zinc/28/58/21/291285821.db2.gz	XIWCDUHPYMOFIL-UHFFFAOYSA-N	-1	1	420.461	5.270	3	0	biogenic,in-vitro	HKAFMM