smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[C@@H]1CC[C@](CC)(CC(=O)[O-])c2[nH]c3c(cccc3CC)c21	ZINC000000011011	581097073	/nfs/dbraw/zinc/09/70/73/581097073.db2.gz	UAEJNSQRUZHGCS-QVKFZJNVSA-N	-1	0	325.452	5.306	1	30		EKEFRM
C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)/C=C/C(=O)[O-])C1	ZINC000003981140	210096911	/nfs/dbraw/zinc/09/69/11/210096911.db2.gz	FNEDWPSYNFYGHZ-FKJORKFQSA-N	-1	0	328.496	5.762	1	30		EKEFRM
C=CC[C@]1(C)OC(=S)[N-]c2ccc(-c3cccc(Cl)c3)cc21	ZINC000013488870	581095103	/nfs/dbraw/zinc/09/51/03/581095103.db2.gz	UXICZAAUDQWRQA-SFHVURJKSA-N	-1	0	329.852	5.525	1	30		EKEFRM
C=CC[C@@]1(C)OC(=S)[N-]c2ccc(-c3cccc(Cl)c3)cc21	ZINC000013488871	581095100	/nfs/dbraw/zinc/09/51/00/581095100.db2.gz	UXICZAAUDQWRQA-GOSISDBHSA-N	-1	0	329.852	5.525	1	30		EKEFRM
N#Cc1cccc(-c2ccc3c(c2)C2(CCCCC2)OC(=S)[N-]3)c1	ZINC000013488879	581100509	/nfs/dbraw/zinc/10/05/09/581100509.db2.gz	SHWQSMSSKKIGRW-UHFFFAOYSA-N	-1	0	334.444	5.112	1	30		EKEFRM
CC(=Nc1ccc(Br)cc1)c1sc2ccccc2c1[O-]	ZINC000020842954	212175382	/nfs/dbraw/zinc/17/53/82/212175382.db2.gz	CBHRLZCFSLCIPK-VCHYOVAHSA-N	-1	0	346.249	5.510	1	30		EKEFRM
CCCCCC[C@@H](O)/C=C/C#CCCCCCCCCCC(=O)[O-]	ZINC000026578858	212527105	/nfs/dbraw/zinc/52/71/05/212527105.db2.gz	VGRCYGFVAQPAPY-PHKMIBKXSA-N	-1	0	336.516	5.473	1	30		EKEFRM
CCCCC[C@H](O)/C=C/C#CCCCCCCCCCCC(=O)[O-]	ZINC000026580197	212527687	/nfs/dbraw/zinc/52/76/87/212527687.db2.gz	CADKDQRSHQWFLF-POLXVDLBSA-N	-1	0	336.516	5.473	1	30		EKEFRM
CC(C)(C)C1CSC(c2ccc(C#CCCC(=O)[O-])cc2)SC1	ZINC000026642111	212528279	/nfs/dbraw/zinc/52/82/79/212528279.db2.gz	PTRXPVDOTUGGHW-UHFFFAOYSA-N	-1	0	348.533	5.044	1	30		EKEFRM
CC[C@H]1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])=C(C)C1=O	ZINC000026824236	212535472	/nfs/dbraw/zinc/53/54/72/212535472.db2.gz	JURNOODNKUMAQG-UFSCNJQPSA-N	-1	0	342.479	5.418	1	30		EKEFRM
CC(/C=C/C1=C(C)C(=O)C(C)(C)CC1(C)C)=C\C=C\C(C)=C\C(=O)[O-]	ZINC000026824876	212535968	/nfs/dbraw/zinc/53/59/68/212535968.db2.gz	HPTIOKGRGRGEQH-PAAZSCCJSA-N	-1	0	342.479	5.418	1	30		EKEFRM
C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)CCC(=O)[O-])C1	ZINC000027099271	212546583	/nfs/dbraw/zinc/54/65/83/212546583.db2.gz	YVCINYUJSBPRQS-VJMBVAOUSA-N	-1	0	330.512	5.986	1	30		EKEFRM
C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@@]2(C)CCC[C@@]3(C)/C=C/C(=O)[O-])C1	ZINC000027101265	212546651	/nfs/dbraw/zinc/54/66/51/212546651.db2.gz	FNEDWPSYNFYGHZ-FENQZFKSSA-N	-1	0	328.496	5.762	1	30		EKEFRM
C=C[C@@]1(C)CC=C2[C@H](CC[C@@H]3[C@@]2(C)CCC[C@@]3(C)/C=C/C(=O)[O-])C1	ZINC000027101268	212546624	/nfs/dbraw/zinc/54/66/24/212546624.db2.gz	FNEDWPSYNFYGHZ-PEVSXKRCSA-N	-1	0	328.496	5.762	1	30		EKEFRM
CCCCC/C=C/C=C1/C(=O)C=C[C@]1(C)C/C=C\CCCC(=O)[O-]	ZINC000028341305	202168818	/nfs/dbraw/zinc/16/88/18/202168818.db2.gz	CTNPLUKNOINLSJ-TXGKISOOSA-N	-1	0	330.468	5.396	1	30		EKEFRM
CC(C)=CC=C1C(=O)C(O)=C([O-])C(CC=C(C)CCC=C(C)C)=C1O	ZINC000032296229	291015066	/nfs/dbraw/zinc/01/50/66/291015066.db2.gz	PZCXZESJSLZOSM-XNTDXEJSSA-N	-1	0	344.451	5.202	1	30	biogenic,in-vitro	EKEFRM
CCSc1sc(C(=O)[O-])c(-c2ccc(C(C)(C)C)cc2)c1C#N	ZINC000038147743	202398308	/nfs/dbraw/zinc/39/83/08/202398308.db2.gz	LSWMOVQGPCMETM-UHFFFAOYSA-N	-1	0	345.489	5.394	1	30		EKEFRM
CCCCCOc1ccc(O)c(C(=O)/C=C/c2ccc(C)s2)c1	ZINC000040917723	213399707	/nfs/dbraw/zinc/39/97/07/213399707.db2.gz	ZECLOQPGJOCSSW-PKNBQFBNSA-N	-1	0	330.449	5.227	1	30		EKEFRM
CCCCCCCCCCCCCc1c(O)cc(O)cc1C(=O)[O-]	ZINC000042887874	213540416	/nfs/dbraw/zinc/54/04/16/213540416.db2.gz	ZQEUSILVHHMGIF-UHFFFAOYSA-N	-1	0	336.472	5.650	1	30		EKEFRM
CCCCCCCC[C@H]1S[C@H]1C/C=C\CCCCCCC(=O)[O-]	ZINC000043366107	213577774	/nfs/dbraw/zinc/57/77/74/213577774.db2.gz	NTTHDNDVPULSEX-QOLSVTOYSA-N	-1	0	340.573	6.593	1	30		EKEFRM
CCCCCCCC[C@@H]1S[C@@H]1C/C=C\CCCCCCC(=O)[O-]	ZINC000043366112	202511618	/nfs/dbraw/zinc/51/16/18/202511618.db2.gz	NTTHDNDVPULSEX-FCVDOJIQSA-N	-1	0	340.573	6.593	1	30		EKEFRM
CCCCCCCC[C@H]1O[C@H]1CCCCCCCCCC(=O)[O-]	ZINC000043379636	213579976	/nfs/dbraw/zinc/57/99/76/213579976.db2.gz	HXXFXXDCLFHYAT-MOPGFXCFSA-N	-1	0	326.521	6.100	1	30		EKEFRM
CCCCCCCCCCCCOC(=O)CCCCCNC(=O)[O-]	ZINC000043574649	213587635	/nfs/dbraw/zinc/58/76/35/213587635.db2.gz	JFCWOQHDGFXGMP-UHFFFAOYSA-N	-1	0	343.508	5.279	1	30		EKEFRM
C=CCn1c2cc(C(=O)[O-])ccc2c(C2CCCCC2)c1-c1ccoc1	ZINC000045371725	213731798	/nfs/dbraw/zinc/73/17/98/213731798.db2.gz	YVUHCJQBGBBMQV-UHFFFAOYSA-N	-1	0	349.430	5.833	1	30		EKEFRM
CCCCCCCCC[C@H]1SC(=O)c2ccccc2[C@@H]1C(=O)[O-]	ZINC000049872061	214034643	/nfs/dbraw/zinc/03/46/43/214034643.db2.gz	AENRMKZXNUAWTM-SJORKVTESA-N	-1	0	334.481	5.251	1	30		EKEFRM
CCCCCCCCC[C@@H]1SC(=O)c2ccccc2[C@@H]1C(=O)[O-]	ZINC000049872062	214034350	/nfs/dbraw/zinc/03/43/50/214034350.db2.gz	AENRMKZXNUAWTM-IRXDYDNUSA-N	-1	0	334.481	5.251	1	30		EKEFRM
O=C([O-])/C=C/C(=O)c1cc(C2CCCCC2)ccc1C1CCCCC1	ZINC000072176043	216065054	/nfs/dbraw/zinc/06/50/54/216065054.db2.gz	TXYXGMWXUJHPKS-BUHFOSPRSA-N	-1	0	340.463	5.606	1	30		EKEFRM
CCCCCCCCCCCC(=O)C=C([O-])c1c(O)cccc1O	ZINC000073335997	216378951	/nfs/dbraw/zinc/37/89/51/216378951.db2.gz	PWBKIAXJCHFEJA-UHFFFAOYSA-N	-1	0	334.456	5.161	1	30		EKEFRM
CCCCCCCCCCCC/C=C\CCCCCCCC(=O)[O-]	ZINC000080528372	217312197	/nfs/dbraw/zinc/31/21/97/217312197.db2.gz	IABRXGNOPGPXAW-YPKPFQOOSA-N	-1	0	338.576	7.669	1	30		EKEFRM
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1c([O-])ccc2ccccc21	ZINC000082160156	217481526	/nfs/dbraw/zinc/48/15/26/217481526.db2.gz	WGEQQCFMQFDXNO-RMKNXTFCSA-N	-1	0	343.209	5.748	1	30		EKEFRM
CC1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccc(Cl)cc3)ccc2O1	ZINC000084706777	203536751	/nfs/dbraw/zinc/53/67/51/203536751.db2.gz	OVEQFIQFMSRDJG-WEVVVXLNSA-N	-1	0	340.806	5.126	1	30		EKEFRM
CCCCCCCCCCCCCCCC(=O)[N-]S(=O)(=O)OC	ZINC000084731502	203537842	/nfs/dbraw/zinc/53/78/42/203537842.db2.gz	MWJRDQIGLGLAMF-UHFFFAOYSA-N	-1	0	349.537	5.315	1	30		EKEFRM
CCCCCCCC[C@H](/C=C/c1ccccc1)CCC/C=C/C(=O)[O-]	ZINC000085510535	291016536	/nfs/dbraw/zinc/01/65/36/291016536.db2.gz	MDZPUPBYIOGHHK-XKZIUZLSSA-N	-1	0	342.523	6.878	1	30	biogenic,in-vitro	EKEFRM
CCCCCCC[C@H](CCCC/C=C/C(=O)[O-])Cc1ccc(O)cc1	ZINC000085510608	291016530	/nfs/dbraw/zinc/01/65/30/291016530.db2.gz	CSULUQBTJQEOBZ-YFPIXMDGSA-N	-1	0	346.511	6.113	1	30	biogenic,in-vitro	EKEFRM
CCCCCCCCCCC[C@H](/C=C/C(=O)[O-])Cc1cccc(O)c1	ZINC000085510627	291016581	/nfs/dbraw/zinc/01/65/81/291016581.db2.gz	NPMOUGDVSMCDAK-CLHDZIPGSA-N	-1	0	346.511	6.113	1	30	biogenic,in-vitro	EKEFRM
CC(C)CC[C@@H](CCC/C=C/C(=O)[O-])CCCCCC[C@@H](C)C=O	ZINC000085510642	291015063	/nfs/dbraw/zinc/01/50/63/291015063.db2.gz	IBOUDTWESWQIQB-HRJMLOPBSA-N	-1	0	338.532	6.026	1	30	biogenic,in-vitro	EKEFRM
CCCCC[C@@H](CCC/C=C/C(=O)[O-])CCCCCC[C@@H](C)C=O	ZINC000085510664	291016548	/nfs/dbraw/zinc/01/65/48/291016548.db2.gz	YSOAFNZAEYPESX-QJLCOAGJSA-N	-1	0	338.532	6.170	1	30	biogenic,in-vitro	EKEFRM
CCCCCCCC[C@H](CCC/C=C/C(=O)[O-])Cc1ccccc1	ZINC000085510669	291016560	/nfs/dbraw/zinc/01/65/60/291016560.db2.gz	YLWOZQQSOHISHN-ITICKHJUSA-N	-1	0	330.512	6.407	1	30	biogenic,in-vitro	EKEFRM
CCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]	ZINC000085589902	571785750	/nfs/dbraw/zinc/78/57/50/571785750.db2.gz	AEKJBHKVBQSNGN-UHFFFAOYSA-N	-1	0	327.509	5.059	1	30	endogenous,in-man	EKEFRM
CCCCCCCC(=O)C=C([O-])c1ccc2cc(O)c(OC)cc2c1	ZINC000085630832	291016281	/nfs/dbraw/zinc/01/62/81/291016281.db2.gz	NLJAONRFPNLAJD-UHFFFAOYSA-N	-1	0	342.435	5.056	1	30	biogenic,in-vitro	EKEFRM
CCCCCCCC/C=C/C/C=C\C/C=C\CCCCCC(=O)[O-]	ZINC000085649604	571787128	/nfs/dbraw/zinc/78/71/28/571787128.db2.gz	OEPMAZVWYGAFLM-SLWLPBBHSA-N	-1	0	334.544	7.221	1	30	endogenous,in-man	EKEFRM
O=C1C(=O)C(CCCCCC2CCCCC2)=C([O-])c2ccccc21	ZINC000100486347	219100690	/nfs/dbraw/zinc/10/06/90/219100690.db2.gz	UEWLMADGHFBAIG-UHFFFAOYSA-N	-1	0	326.436	5.252	1	30		EKEFRM
O=C1C(=O)C(C2CCCCCCCCCCC2)=C([O-])c2ccccc21	ZINC000100861401	219109445	/nfs/dbraw/zinc/10/94/45/219109445.db2.gz	GLMMNSCRGZVNQA-UHFFFAOYSA-N	-1	0	340.463	5.642	1	30		EKEFRM
C=C(C)[C@H]1CCC(C)=C[C@H]1C1=C([O-])CC(=CCCCC)C(=O)C1=O	ZINC000100900072	219110962	/nfs/dbraw/zinc/11/09/62/219110962.db2.gz	YUDZAURSVQHVMT-IAGOWNOFSA-N	-1	0	328.452	5.006	1	30		EKEFRM
O=C1OC(C=Nc2ccc(Oc3ccccc3)cc2)c2ccccc21	ZINC000100911109	219110965	/nfs/dbraw/zinc/11/09/65/219110965.db2.gz	QOGQMKLTNUZPHY-HYARGMPZSA-N	-1	0	329.355	5.681	1	30		EKEFRM
O=C1C(=O)C(CCCC2CCCCC2)=C([O-])c2ccc3ccccc3c21	ZINC000100947368	219111853	/nfs/dbraw/zinc/11/18/53/219111853.db2.gz	QQGLJGVFSQIURQ-UHFFFAOYSA-N	-1	0	348.442	5.625	1	30		EKEFRM
O=C1C(=O)C(CCCCC2CCCCC2)=C([O-])c2ccc(Cl)cc21	ZINC000100954458	219112598	/nfs/dbraw/zinc/11/25/98/219112598.db2.gz	DKCKYCPZDUUUOF-UHFFFAOYSA-N	-1	0	346.854	5.515	1	30		EKEFRM
CC1=C([O-])[C@@](C)(Cc2ccc(-c3cc(F)cc(F)c3)cc2)SC1=O	ZINC000101123798	219117340	/nfs/dbraw/zinc/11/73/40/219117340.db2.gz	BYTCNDXHSJPLDO-LJQANCHMSA-N	-1	0	346.398	5.038	1	30		EKEFRM
CC1=C([O-])[C@](C)(Cc2ccc(-c3cc(F)cc(F)c3)cc2)SC1=O	ZINC000101123800	219117014	/nfs/dbraw/zinc/11/70/14/219117014.db2.gz	BYTCNDXHSJPLDO-IBGZPJMESA-N	-1	0	346.398	5.038	1	30		EKEFRM
CC1=C([O-])[C@@](C)(Cc2ccc(-c3ccc(Cl)cc3)cc2)SC1=O	ZINC000101127310	204001556	/nfs/dbraw/zinc/00/15/56/204001556.db2.gz	YDGQRXDGTDFZQZ-LJQANCHMSA-N	-1	0	344.863	5.414	1	30		EKEFRM
CC1=C([O-])[C@](C)(Cc2ccc(-c3ccc(Cl)cc3)cc2)SC1=O	ZINC000101127313	219116815	/nfs/dbraw/zinc/11/68/15/219116815.db2.gz	YDGQRXDGTDFZQZ-IBGZPJMESA-N	-1	0	344.863	5.414	1	30		EKEFRM
Cc1ccc(-c2ccc(C[C@@]3(C)SC(=O)C(C)=C3[O-])cc2)s1	ZINC000101128184	219116925	/nfs/dbraw/zinc/11/69/25/219116925.db2.gz	IXYPQCFOHGCHGS-GOSISDBHSA-N	-1	0	330.474	5.130	1	30		EKEFRM
Cc1ccc(-c2ccc(C[C@]3(C)SC(=O)C(C)=C3[O-])cc2)s1	ZINC000101128187	219117096	/nfs/dbraw/zinc/11/70/96/219117096.db2.gz	IXYPQCFOHGCHGS-SFHVURJKSA-N	-1	0	330.474	5.130	1	30		EKEFRM
CC1=C([O-])[C@@](C)(Cc2ccc(-c3cccc(Cl)c3)cc2)SC1=O	ZINC000101146092	219117722	/nfs/dbraw/zinc/11/77/22/219117722.db2.gz	RIQBMYBAADNRBE-LJQANCHMSA-N	-1	0	344.863	5.414	1	30		EKEFRM
CC1=C([O-])[C@](C)(Cc2ccc(-c3cccc(Cl)c3)cc2)SC1=O	ZINC000101146097	204002291	/nfs/dbraw/zinc/00/22/91/204002291.db2.gz	RIQBMYBAADNRBE-IBGZPJMESA-N	-1	0	344.863	5.414	1	30		EKEFRM
CC1=C([O-])[C@@](C)(Cc2ccc(-c3ccc(F)c(F)c3)cc2)SC1=O	ZINC000101146124	219117556	/nfs/dbraw/zinc/11/75/56/219117556.db2.gz	OZRBMMHLXMZGKX-LJQANCHMSA-N	-1	0	346.398	5.038	1	30		EKEFRM
CC1=C([O-])[C@](C)(Cc2ccc(-c3ccc(F)c(F)c3)cc2)SC1=O	ZINC000101146128	219117789	/nfs/dbraw/zinc/11/77/89/219117789.db2.gz	OZRBMMHLXMZGKX-IBGZPJMESA-N	-1	0	346.398	5.038	1	30		EKEFRM
C=CCc1cccc(C(=O)C=C(O)C=Cc2ccccc2Cl)c1[O-]	ZINC000102948009	219243600	/nfs/dbraw/zinc/24/36/00/219243600.db2.gz	RQDMYRBFZMVMSO-SSLWBDRLSA-N	-1	0	340.806	5.112	1	30		EKEFRM
CCCCCCCc1cc2ccccc2n1C(=O)CCCC(=O)[O-]	ZINC000103270890	219280048	/nfs/dbraw/zinc/28/00/48/219280048.db2.gz	QRQSVVCYDAZHRX-UHFFFAOYSA-N	-1	0	329.440	5.049	1	30		EKEFRM
CCCCCCCCc1cc2ccccc2n1C(=O)CCCC(=O)[O-]	ZINC000103270891	219280190	/nfs/dbraw/zinc/28/01/90/219280190.db2.gz	QXXJWYGAEIDKHP-UHFFFAOYSA-N	-1	0	343.467	5.439	1	30		EKEFRM
CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1cccc2ccccc21	ZINC000004929172	210326884	/nfs/dbraw/zinc/32/68/84/210326884.db2.gz	HQOVJDBACASSIS-CIAFOILYSA-N	-1	0	338.794	5.028	3	30		EKEFRM
O=C1C=C(c2cccc(Cl)c2[O-])C[C@@H](c2ccc(Cl)cc2)C1	ZINC000036388336	213093165	/nfs/dbraw/zinc/09/31/65/213093165.db2.gz	MLMCCHRNDWLRLH-GFCCVEGCSA-N	-1	0	333.214	5.229	3	30		EKEFRM