smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	ZINC000038151306	520000462	/nfs/dbraw/zinc/00/04/62/520000462.db2.gz	XMOQPZLLKNFFIR-UHFFFAOYSA-N	-2	0	442.618	6.492	50	30		IKEARL
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc([O-])c(-c3nc4cc(C)cc(C)c4o3)c2)c1[O-]	ZINC000013476642	522971954	/nfs/dbraw/zinc/97/19/54/522971954.db2.gz	VUVUANMPOPCRRK-BHGWPJFGSA-N	-2	0	433.420	5.190	50	30		IKEARL
Cc1cc2nc(-c3cc(/N=C/c4cc(Cl)cc(Cl)c4[O-])ccc3[O-])oc2cc1C	ZINC000012353242	525666772	/nfs/dbraw/zinc/66/67/72/525666772.db2.gz	PRSQWRZMMQYGLI-KIBLKLHPSA-N	-2	0	427.287	6.580	50	30		IKEARL
Cc1cc(/C=N/c2ccc(Br)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000004083815	555959631	/nfs/dbraw/zinc/95/96/31/555959631.db2.gz	WAYFDJBVLLARPK-FOKLQQMPSA-N	-2	0	441.281	5.004	50	30		IKEARL
Cc1cc2nc(-c3cc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3[O-])oc2cc1C	ZINC000003144689	557143627	/nfs/dbraw/zinc/14/36/27/557143627.db2.gz	NOGRRVMZQBZZHJ-YSURURNPSA-N	-2	0	437.839	5.835	50	30		IKEARL
CCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100937107	557202756	/nfs/dbraw/zinc/20/27/56/557202756.db2.gz	MFPBQMSYTNYJED-XJJUFAKPSA-N	-2	0	437.304	5.021	50	30		IKEARL
Cc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)c(O)c1	ZINC000100132755	557331733	/nfs/dbraw/zinc/33/17/33/557331733.db2.gz	JKVVJEVQFFTDJG-WYMPLXKRSA-N	-2	0	430.729	6.164	50	30		IKEARL
[O-]c1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1-c1nc2ccccc2o1	ZINC000001881326	568917471	/nfs/dbraw/zinc/91/74/71/568917471.db2.gz	MDKGJFFPBGMVRW-AUEPDCJTSA-N	-2	0	443.684	6.073	50	30		IKEARL
CCOc1cc(Br)cc(/C=N/c2cc(C(C)(C)C)cc(Cl)c2[O-])c1O	ZINC000001924006	568923211	/nfs/dbraw/zinc/92/32/11/568923211.db2.gz	IHRBIIRXMWOESM-LSHDLFTRSA-N	-2	0	426.738	5.961	50	30		IKEARL
CC(C)(C)c1cc(Cl)c([O-])c(N=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])c1	ZINC000252606176	569194513	/nfs/dbraw/zinc/19/45/13/569194513.db2.gz	GQEJWEPVGQONAL-UHFFFAOYSA-N	-2	0	427.682	5.470	50	30		IKEARL
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]	ZINC000040165180	571759182	/nfs/dbraw/zinc/75/91/82/571759182.db2.gz	ZOOLJLSXNRZLDH-GDCKJWNLSA-N	-2	0	436.526	5.037	50	30	endogenous,in-man	IKEARL
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]	ZINC000008860530	541107708	/nfs/dbraw/zinc/10/77/08/541107708.db2.gz	WRGQSWVCFNIUNZ-GDCKJWNLSA-N	-2	0	436.526	5.037	50	30	endogenous,in-man	IKEARL
Cc1cc2nc(-c3cc(/N=C\c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3[O-])oc2cc1C	ZINC000021947042	525666047	/nfs/dbraw/zinc/66/60/47/525666047.db2.gz	NOGRRVMZQBZZHJ-VROXFSQNSA-N	-2	0	437.839	5.835	50	30		IKEARL
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]	ZINC000014953257	556461169	/nfs/dbraw/zinc/46/11/69/556461169.db2.gz	WRGQSWVCFNIUNZ-SQUSKLHYSA-N	-2	0	436.526	5.037	50	30	in-vitro,metabolite	IKEARL
CCc1ccc2oc(-c3cc(/N=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3[O-])nc2c1	ZINC000012413494	524060668	/nfs/dbraw/zinc/06/06/68/524060668.db2.gz	HTOIHDNUQHVOHQ-KSEXSDGBSA-N	-2	0	448.391	5.035	50	30		IKEARL
Oc1ccc2ccccc2c1C=Nn1c(=S)[n-]nc1-c1ccccc1Br	ZINC000002304342	555766910	/nfs/dbraw/zinc/76/69/10/555766910.db2.gz	CLGBXVDKMTUISC-SRZZPIQSSA-N	-2	0	425.311	5.111	50	30		IKEARL
CCc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(OC)c4[O-])ccc3[O-])nc2c1	ZINC000006860398	556106754	/nfs/dbraw/zinc/10/67/54/556106754.db2.gz	RDLZAQROXBLBHH-WYMPLXKRSA-N	-2	0	433.420	5.136	50	30		IKEARL
O=C([O-])c1ccc(Cl)c(/N=C/c2cc(Br)cc(Br)c2[O-])c1	ZINC000101055228	557217234	/nfs/dbraw/zinc/21/72/34/557217234.db2.gz	NBINDRVGWLWOKJ-NGYBGAFCSA-N	-2	0	433.483	5.019	50	30		IKEARL
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc([O-])c(-c3nc4cc(C)ccc4o3)c2)c1[O-]	ZINC000006600351	568935620	/nfs/dbraw/zinc/93/56/20/568935620.db2.gz	RYHYKWNHYLVRBJ-WYMPLXKRSA-N	-2	0	433.420	5.272	50	30		IKEARL
CCc1ccc2oc(-c3cc(N=Cc4cc([N+](=O)[O-])cc(OC)c4[O-])ccc3[O-])nc2c1	ZINC000252626681	569203422	/nfs/dbraw/zinc/20/34/22/569203422.db2.gz	RDLZAQROXBLBHH-UHFFFAOYSA-N	-2	0	433.420	5.136	50	30		IKEARL
Cc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2ccc([N+](=O)[O-])cc2[O-])c1[O-]	ZINC000027531073	569265724	/nfs/dbraw/zinc/26/57/24/569265724.db2.gz	SIXPAKGLZODCKV-VULFUBBASA-N	-2	0	441.443	5.471	50	30		IKEARL
CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cc([N+](=O)[O-])c(Br)cc2[O-])c1	ZINC000004181462	569460752	/nfs/dbraw/zinc/46/07/52/569460752.db2.gz	DWQLCIIJZDXOKX-DNTJNYDQSA-N	-2	0	427.682	5.470	50	30		IKEARL
CCCCCCCCCCCCCCCCNC(=S)N(CCC(=O)[O-])CCC(=O)[O-]	ZINC000100730585	569588175	/nfs/dbraw/zinc/58/81/75/569588175.db2.gz	HHCZZWYFIISLSW-UHFFFAOYSA-N	-2	0	444.682	5.594	50	30		IKEARL
N#Cc1c([O-])[n-]c(=O)c(C#N)c1-c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1	ZINC000044123166	557218802	/nfs/dbraw/zinc/21/88/02/557218802.db2.gz	JGRJYZRLMWAVNH-UHFFFAOYSA-N	-2	0	449.466	5.061	50	30		IKEARL
Cc1cc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1C	ZINC000100132770	557331697	/nfs/dbraw/zinc/33/16/97/557331697.db2.gz	KIBPQVOMHVYXAY-BRJLIKDPSA-N	-2	0	444.756	6.472	50	30		IKEARL
CC(C)C(=O)[N-]C([N-]c1cc(C(F)(F)F)ccc1Cl)(C(F)(F)F)C(F)(F)F	ZINC000100228502	557373073	/nfs/dbraw/zinc/37/30/73/557373073.db2.gz	BVRZMHARIKSGLA-UHFFFAOYSA-N	-2	0	430.698	5.364	50	30		IKEARL
CCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(Cl)c2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100317552	557399261	/nfs/dbraw/zinc/39/92/61/557399261.db2.gz	LNYIDULUVMLUKA-LJLXHGTCSA-N	-2	0	437.304	5.021	50	30		IKEARL
[O-]c1cc(/N=C/c2cc(Br)cc(Cl)c2[O-])ccc1-c1nc2ccccc2o1	ZINC000003079549	555884858	/nfs/dbraw/zinc/88/48/58/555884858.db2.gz	UNKUQRZSKPRJFM-AUEPDCJTSA-N	-2	0	443.684	6.073	50	30		IKEARL
CC[C@H](C)C(=O)[N-]C([N-]c1ccc(Cl)cc1C(F)(F)F)(C(F)(F)F)C(F)(F)F	ZINC000097949539	556840670	/nfs/dbraw/zinc/84/06/70/556840670.db2.gz	YQXCIRVPBXTMRV-ZETCQYMHSA-N	-2	0	444.725	5.754	50	30		IKEARL
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])[O-]	ZINC000014953262	560227776	/nfs/dbraw/zinc/22/77/76/560227776.db2.gz	WRGQSWVCFNIUNZ-QJRAZLAKSA-N	-2	0	436.526	5.037	50	30	in-vitro	IKEARL
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])[O-]	ZINC000014953268	556461102	/nfs/dbraw/zinc/46/11/02/556461102.db2.gz	WRGQSWVCFNIUNZ-XTXLJPNXSA-N	-2	0	436.526	5.037	50	30	in-vitro,metabolite	IKEARL
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc(-c2nc3ccccc3o2)c([O-])c1	ZINC000003114255	556685989	/nfs/dbraw/zinc/68/59/89/556685989.db2.gz	COMSJPLQPFKEOM-YSURURNPSA-N	-2	0	437.839	5.835	50	30		IKEARL
CC[C@@H](C)C(=O)[N-]C([N-]c1ccc(Cl)cc1C(F)(F)F)(C(F)(F)F)C(F)(F)F	ZINC000097949538	556840581	/nfs/dbraw/zinc/84/05/81/556840581.db2.gz	YQXCIRVPBXTMRV-SSDOTTSWSA-N	-2	0	444.725	5.754	50	30		IKEARL
CCCCCCCCCCCCCCCCCCOc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000100103299	557240750	/nfs/dbraw/zinc/24/07/50/557240750.db2.gz	JAJBICIOMQKJMS-UHFFFAOYSA-N	-2	0	434.617	7.723	50	30		IKEARL
COc1cc(/C=C2\CCC/C(=C/c3cc(Cl)c(O)c(OC)c3)C2=O)cc(Cl)c1O	ZINC000033348027	557333853	/nfs/dbraw/zinc/33/38/53/557333853.db2.gz	HVOVCVCXCXFKMY-GEMWTQJRSA-N	-2	0	435.303	5.642	50	30		IKEARL
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc([O-])c(-c3nc4cc(C)c(C)cc4o3)c2)c1[O-]	ZINC000009660243	569556754	/nfs/dbraw/zinc/55/67/54/569556754.db2.gz	RTPOXGDNAOTOOA-BRJLIKDPSA-N	-2	0	447.447	5.580	50	30		IKEARL
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc([O-])c(-c3nc4cc(C)c(C)cc4o3)c2)c1[O-]	ZINC000009679141	569559733	/nfs/dbraw/zinc/55/97/33/569559733.db2.gz	CMOIZDCWKXZRLI-BHGWPJFGSA-N	-2	0	433.420	5.190	50	30		IKEARL
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]	ZINC000040165181	571759135	/nfs/dbraw/zinc/75/91/35/571759135.db2.gz	LAYXSTYJRSVXIH-HXUWFJFHSA-N	-2	0	438.542	5.261	50	30	endogenous,in-man	IKEARL
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc([O-])c(-c2nc3ccccc3o2)c1	ZINC000003066622	556187282	/nfs/dbraw/zinc/18/72/82/556187282.db2.gz	QWYPQLRMUCCWOF-YSURURNPSA-N	-2	0	437.839	5.835	50	30		IKEARL
CCc1ccc2oc(-c3cc(/N=C\c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3[O-])nc2c1	ZINC000016162197	568872103	/nfs/dbraw/zinc/87/21/03/568872103.db2.gz	KLLOLVLNKIRTGJ-MYKKPKGFSA-N	-2	0	437.839	5.781	50	30		IKEARL
CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1	ZINC000027497201	569215813	/nfs/dbraw/zinc/21/58/13/569215813.db2.gz	GQEJWEPVGQONAL-DNTJNYDQSA-N	-2	0	427.682	5.470	50	30		IKEARL
[O-]c1ccc(/N=C/c2cc(Br)ccc2O)cc1-c1nc2ccccc2s1	ZINC000001883777	555722290	/nfs/dbraw/zinc/72/22/90/555722290.db2.gz	MIGKQKBPMOFICQ-SSDVNMTOSA-N	-2	0	425.307	5.888	50	30		IKEARL
CC(=Nc1cc(C)ccc1O)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000104092024	557450093	/nfs/dbraw/zinc/45/00/93/557450093.db2.gz	XJPRVQPPZQZMHY-BHGWPJFGSA-N	-2	0	432.427	5.361	50	30		IKEARL
Cc1cc2nc(-c3cc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3[O-])oc2c(C)c1	ZINC000001885590	568917493	/nfs/dbraw/zinc/91/74/93/568917493.db2.gz	NWZYJXYIESWLEX-YSURURNPSA-N	-2	0	437.839	5.835	50	30		IKEARL
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)c([O-])c2)c1[O-]	ZINC000003662508	569212026	/nfs/dbraw/zinc/21/20/26/569212026.db2.gz	IPHLYMKBWLBDLN-NUGSKGIGSA-N	-2	0	444.230	5.872	50	30		IKEARL