smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC/C=C\Cc1ccccc1C=CCCC1=C([O-])C(O)C(=O)O1	ZINC000100909466	219111146	/nfs/dbraw/zinc/11/11/46/219111146.db2.gz	GOALKIWPDIIWLC-WSKKPGIGSA-N	-1	0	328.408	4.632	1	30		EJEFRM
O=C(C=C([O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)F	ZINC000101240161	219119578	/nfs/dbraw/zinc/11/95/78/219119578.db2.gz	VQUFYPKSIDEZKM-YWEYNIOJSA-N	-1	0	335.055	4.659	1	30		EJEFRM
COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c([O-])c1CC=C(C)C	ZINC000005158961	291013034	/nfs/dbraw/zinc/01/30/34/291013034.db2.gz	XDKYBPGIBVMHHB-KPKJPENVSA-N	-1	0	338.403	4.511	3	30	biogenic,in-vitro	EJEFRM
O=C([O-])c1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1	ZINC000036388381	213093778	/nfs/dbraw/zinc/09/37/78/213093778.db2.gz	UZLHUGNJBQRUCS-MRXNPFEDSA-N	-1	0	326.779	4.568	3	30		EJEFRM
CC1=C([O-])[C@@](C)(Cc2ccc(Oc3ccccc3)cc2)SC1=O	ZINC000101126099	219117208	/nfs/dbraw/zinc/11/72/08/219117208.db2.gz	NIBFVINYNYYSDB-LJQANCHMSA-N	-1	0	326.417	4.886	1	30		EJEFRM
COc1cccc(/C=C/C(=O)c2ccccc2[O-])c1-c1ccc(O)cc1	ZINC000103272690	219279800	/nfs/dbraw/zinc/27/98/00/219279800.db2.gz	AMWZAKGPXAYYJI-SDNWHVSQSA-N	-1	0	346.382	4.670	1	30		EJEFRM
CCCCC[C@@H](O)/C=C\C1=C(CCCCCCC(=O)[O-])C(=O)CC1	ZINC000013521583	291011919	/nfs/dbraw/zinc/01/19/19/291011919.db2.gz	YBHMPNRDOVPQIN-BHEFUSTPSA-N	-1	0	336.472	4.569	1	30	biogenic,in-vitro	EJEFRM
CCCCCC(=O)/C=C/[C@H]1[C@@H]2CO[C@@H](C2)[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000027557646	212564452	/nfs/dbraw/zinc/56/44/52/212564452.db2.gz	DWDOWBPSMRAWKN-DGUKZVIZSA-N	-1	0	348.483	4.544	1	30		EJEFRM
O=C(/C=C/c1cccc2ccccc12)c1c(=O)oc2ccccc2c1[O-]	ZINC000103212240	219270925	/nfs/dbraw/zinc/27/09/25/219270925.db2.gz	FEQMOAFTQOGUTP-OUKQBFOZSA-N	-1	0	342.350	4.548	1	30		EJEFRM
C[C@@H]1CC[C@@H]2CC3=C(C(=O)[O-])[C@@H](C=O)C[C@@]31[C@]2(C)C1CCCCC1	ZINC000085549153	291013095	/nfs/dbraw/zinc/01/30/95/291013095.db2.gz	XNIXJJPAGHZPBC-IPWZEVPMSA-N	-1	0	330.468	4.609	1	30	biogenic,in-vitro	EJEFRM
N#Cc1c(=O)[n-]c(SCc2ccccc2)c2c1-c1ccccc1CC2	ZINC000073160355	216358350	/nfs/dbraw/zinc/35/83/50/216358350.db2.gz	QVUNFYOXAPUVEZ-UHFFFAOYSA-N	-1	0	344.439	4.717	1	30		EJEFRM
C=C1C(=O)[C@@]23C[C@]1(C)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000066103424	215011176	/nfs/dbraw/zinc/01/11/76/215011176.db2.gz	VOOUXHQGPJYYDO-XNRDYXSJSA-N	-1	0	330.468	4.609	1	30		EJEFRM
CC1=C(/C=C/C(=O)/C=C/c2ccc([O-])c([N+](=O)[O-])c2)C(C)(C)CCC1	ZINC000040898752	213398521	/nfs/dbraw/zinc/39/85/21/213398521.db2.gz	DSAIUNYIQHPVCV-QGHYKFKQSA-N	-1	0	341.407	4.966	1	30		EJEFRM
CCCCCCCCCCCCCC[C@H](C(=O)[O-])[C@H](O)CCCO	ZINC000085493055	291011368	/nfs/dbraw/zinc/01/13/68/291011368.db2.gz	PYCBRPGRHHQNSQ-RBUKOAKNSA-N	-1	0	344.536	4.912	1	30	biogenic,in-vitro	EJEFRM
CCc1c(C#N)c(-c2ccc(-c3cccc(C)c3)cc2)c(C(=O)[O-])n1C	ZINC000038147782	202398460	/nfs/dbraw/zinc/39/84/60/202398460.db2.gz	ZYJSCAFPOOVDKY-UHFFFAOYSA-N	-1	0	344.414	4.800	1	30		EJEFRM
COc1ccc(C2=C([O-])OC(=Cc3cccc4ccccc34)C2=O)cc1	ZINC000101033341	219114388	/nfs/dbraw/zinc/11/43/88/219114388.db2.gz	KERDBAFWJQVAJC-UYRXBGFRSA-N	-1	0	344.366	4.715	1	30		EJEFRM
C[C@]12C[C@@]3(C/C1=N/O)CC[C@@H]1[C@](C)(C(=O)[O-])CCC[C@@]1(C)[C@@H]3CC2	ZINC000101619872	219146906	/nfs/dbraw/zinc/14/69/06/219146906.db2.gz	VAPPWLUSZRLUPV-GCOLVZBTSA-N	-1	0	333.472	4.704	1	30		EJEFRM
CCCCCCCC[C@H]1CCC[C@@]1(CCCCCNN)C(=O)[O-]	ZINC000095099210	291011371	/nfs/dbraw/zinc/01/13/71/291011371.db2.gz	FAFZXSQPKKRCKO-PKOBYXMFSA-N	-1	0	326.525	4.632	1	30	biogenic,in-vitro	EJEFRM
CC(C)=CC[C@@]1(C)C(=O)C(C(=O)C(C)C)=C([O-])C2=C1OC(C)(C)C=C2	ZINC000038542575	213213631	/nfs/dbraw/zinc/21/36/31/213213631.db2.gz	IRGGCBUAOOSPAD-NRFANRHFSA-N	-1	0	344.451	4.588	1	30		EJEFRM
COc1c2ccoc2ccc1C([O-])=CC(=O)c1ccccc1Cl	ZINC000101076695	219114992	/nfs/dbraw/zinc/11/49/92/219114992.db2.gz	CDEOGEOVRGCYGP-GDNBJRDFSA-N	-1	0	328.751	4.877	1	30		EJEFRM
CC1=C([O-])[C@](C)(Cc2ccc(-c3ccc(F)cc3)cc2)SC1=O	ZINC000101127832	219117188	/nfs/dbraw/zinc/11/71/88/219117188.db2.gz	YJNXXGGUQLYOBB-IBGZPJMESA-N	-1	0	328.408	4.899	1	30		EJEFRM
CCCCCCCC[C@H](CCCC=CC(=O)[O-])Cc1ccc(=O)[nH]c1	ZINC000103564744	291011346	/nfs/dbraw/zinc/01/13/46/291011346.db2.gz	ZOKVABLIDLZXNE-LVMGUKCRSA-N	-1	0	346.491	4.881	1	30	biogenic,in-vitro	EJEFRM
CCC/C=C\Cc1ccccc1C=CCCC1=C([O-])C(O)C(=O)O1	ZINC000100909470	219111213	/nfs/dbraw/zinc/11/12/13/219111213.db2.gz	GOALKIWPDIIWLC-RAPZLHFUSA-N	-1	0	328.408	4.632	1	30		EJEFRM
CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(C)cc1	ZINC000101490985	219128878	/nfs/dbraw/zinc/12/88/78/219128878.db2.gz	HHVGBRXCUVFRNJ-LPYMAVHISA-N	-1	0	337.398	4.729	1	30		EJEFRM
CC(C)=CCCC(C)=CCc1c(O)ccc2c1C(=O)C(=O)C(C)=C2[O-]	ZINC000005543713	201057802	/nfs/dbraw/zinc/05/78/02/201057802.db2.gz	XHKLLPVKSUHZSJ-MDWZMJQESA-N	-1	0	340.419	4.838	1	30		EJEFRM
CCC([O-])=C1C(=O)CC[C@@H](c2cccc(Oc3ccccc3)c2)C1=O	ZINC000101601185	219143843	/nfs/dbraw/zinc/14/38/43/219143843.db2.gz	YRJXOJKDEJXLQC-KRWDZBQOSA-N	-1	0	336.387	4.717	3	30		EJEFRM
CCCCCCCCNc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1	ZINC000003649644	210072472	/nfs/dbraw/zinc/07/24/72/210072472.db2.gz	CNDWTXKCQBNRDQ-UHFFFAOYSA-N	-1	0	338.455	4.802	1	30		EJEFRM
CCCCCCCCNc1nc(-c2ccc(F)cc2)c(C#N)c(=O)[n-]1	ZINC000003649667	210071820	/nfs/dbraw/zinc/07/18/20/210071820.db2.gz	PKKHECMOCRWNFC-UHFFFAOYSA-N	-1	0	342.418	4.632	1	30		EJEFRM
CCc1c(C#N)c(-c2ccc(-c3cccc(F)c3)cc2)c(C(=O)[O-])n1C	ZINC000038147775	213203831	/nfs/dbraw/zinc/20/38/31/213203831.db2.gz	BSLZSHYFNKRGBD-UHFFFAOYSA-N	-1	0	348.377	4.630	1	30		EJEFRM
C=C(C)[C@@H]1CC[C@@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@]1(C)C(=O)CC[C@@]21C	ZINC000036416597	560086641	/nfs/dbraw/zinc/08/66/41/560086641.db2.gz	YMWZSNQZURFZMX-RHSMJXSCSA-N	-1	0	344.495	4.999	1	30	biogenic,in-vitro	EJEFRM
CO[C@H]1C[C@@H]2[C@@](CC#N)(C=C1C)CC[C@@H]1[C@](C)(C(=O)[O-])CCC[C@]12C	ZINC000072107439	216009552	/nfs/dbraw/zinc/00/95/52/216009552.db2.gz	XMTVOYDORDCVBB-GQKKKTSTSA-N	-1	0	345.483	4.559	1	30		EJEFRM
CCC([O-])=C1C(=O)CC[C@H](c2cccc(Oc3ccccc3)c2)C1=O	ZINC000101601188	219144062	/nfs/dbraw/zinc/14/40/62/219144062.db2.gz	YRJXOJKDEJXLQC-QGZVFWFLSA-N	-1	0	336.387	4.717	3	30		EJEFRM
CCc1c(C#N)c(-c2ccc(-c3ccc(F)cc3)cc2)c(C(=O)[O-])n1C	ZINC000038147776	213203738	/nfs/dbraw/zinc/20/37/38/213203738.db2.gz	QZYOGWGIQJFWQU-UHFFFAOYSA-N	-1	0	348.377	4.630	1	30		EJEFRM
CCc1c(C#N)c(-c2ccc(-c3ccc(C)cc3)cc2)c(C(=O)[O-])n1C	ZINC000038147783	213203490	/nfs/dbraw/zinc/20/34/90/213203490.db2.gz	MOYFDFLARKLAIW-UHFFFAOYSA-N	-1	0	344.414	4.800	1	30		EJEFRM
CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1cc2ccccc2o1	ZINC000004924685	210325510	/nfs/dbraw/zinc/32/55/10/210325510.db2.gz	HZFNPAUGYFUUTH-VXLYETTFSA-N	-1	0	328.755	4.621	3	30		EJEFRM
CC1=C([O-])[C@@](C)(Cc2ccc(-c3ccc(F)cc3)cc2)SC1=O	ZINC000101127829	219117222	/nfs/dbraw/zinc/11/72/22/219117222.db2.gz	YJNXXGGUQLYOBB-LJQANCHMSA-N	-1	0	328.408	4.899	1	30		EJEFRM
CC(C)=CCCC(C)=C1C(=O)C(=O)C(C)=C([O-])C1Nc1ccccc1	ZINC000102955528	219243552	/nfs/dbraw/zinc/24/35/52/219243552.db2.gz	HIHMTRFLKNRJAT-CQSZACIVSA-N	-1	0	339.435	4.719	1	30		EJEFRM
C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)[O-])C[C@@H](O)C[C@]3(C)[C@@]2(C)CC1	ZINC000070451230	291010162	/nfs/dbraw/zinc/01/01/62/291010162.db2.gz	WYUULJLHEUELLA-CBTYKJQDSA-N	-1	0	332.484	4.567	1	30	biogenic,in-vitro	EJEFRM
CC#C[C@@H](CC(=O)[O-])c1ccc(Oc2ccc(C#N)cc2Cl)cc1	ZINC000071333125	215762049	/nfs/dbraw/zinc/76/20/49/215762049.db2.gz	FGWIQWCSFPANHU-HNNXBMFYSA-N	-1	0	339.778	4.586	1	30		EJEFRM
CC(C)(C)C1CSC(c2ccc(C#CCC(=O)[O-])cc2)SC1	ZINC000026580362	212527996	/nfs/dbraw/zinc/52/79/96/212527996.db2.gz	TWQDMCPDTPVCQP-UHFFFAOYSA-N	-1	0	334.506	4.654	1	30		EJEFRM
C=CC[C@H]1CO[C@](CC)(CC(=O)[O-])c2[nH]c3c(cccc3CC)c21	ZINC000026293617	212514351	/nfs/dbraw/zinc/51/43/51/212514351.db2.gz	GOCNHPVPZZINEK-VBKZILBWSA-N	-1	0	327.424	4.500	1	30		EJEFRM
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@]1(C)CC3	ZINC000071317754	203092640	/nfs/dbraw/zinc/09/26/40/203092640.db2.gz	YJQBSSQZUITZOU-OPVCCETQSA-N	-1	0	330.468	4.609	1	30		EJEFRM
CCCCCC/C=C\CCC[C@H](CCCC(=O)[O-])C[C@H](O)[C@H](C)O	ZINC000085506130	291011357	/nfs/dbraw/zinc/01/13/57/291011357.db2.gz	OUVOCFDBECORIS-ATESFJAQSA-N	-1	0	342.520	4.686	1	30	biogenic,in-vitro	EJEFRM
CC1=C([O-])[C@](C)(Cc2ccc(Oc3ccccc3)cc2)SC1=O	ZINC000101126102	219117159	/nfs/dbraw/zinc/11/71/59/219117159.db2.gz	NIBFVINYNYYSDB-IBGZPJMESA-N	-1	0	326.417	4.886	1	30		EJEFRM
O=C(/C=C/c1cccs1)c1cc(Cl)cc(Br)c1[O-]	ZINC000039259380	213233234	/nfs/dbraw/zinc/23/32/34/213233234.db2.gz	YCFGHEZMBYKRJF-ONEGZZNKSA-N	-1	0	343.629	4.766	1	30		EJEFRM
CSc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)[O-])n1C	ZINC000038147745	213203785	/nfs/dbraw/zinc/20/37/85/213203785.db2.gz	XVQDUFDWJSXDDR-UHFFFAOYSA-N	-1	0	348.427	4.651	1	30		EJEFRM
CCc1c(C#N)c(-c2ccc(-c3ccccc3C)cc2)c(C(=O)[O-])n1C	ZINC000038147781	213203275	/nfs/dbraw/zinc/20/32/75/213203275.db2.gz	VRDVBFUJAXEECX-UHFFFAOYSA-N	-1	0	344.414	4.800	1	30		EJEFRM
CCCCCCCCC#CCOCc1cccc(CCC(=O)[O-])c1	ZINC000036350356	213088100	/nfs/dbraw/zinc/08/81/00/213088100.db2.gz	XDJDQBXXUGOLCL-UHFFFAOYSA-N	-1	0	330.468	4.974	1	30		EJEFRM
C=C1C(=O)C(=O)C([C@H](C)CCC=C(C)C)=C([O-])C1Nc1ccccc1	ZINC000102978558	204058022	/nfs/dbraw/zinc/05/80/22/204058022.db2.gz	VAYAEVFXLLDIRZ-CQSZACIVSA-N	-1	0	339.435	4.719	1	30		EJEFRM
CCCCCCCCC(=O)CC/C=C/C=C\[C@@H](O)CCCC(=O)[O-]	ZINC000032788484	571744157	/nfs/dbraw/zinc/74/41/57/571744157.db2.gz	RRTYEHFGQWNQKK-KIQAWMAPSA-N	-1	0	338.488	4.815	1	30	endogenous,in-man	EJEFRM