smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccccc1N=NC(N=Nc1ccccc1C(=O)[O-])c1ccnc2ccccc21	ZINC000005492505	556056511	/nfs/dbraw/zinc/05/65/11/556056511.db2.gz	IUTMHRDDOZEMKA-PWZAPZMSSA-N	-2	0	439.431	5.189	40	30		IKEBRL
Cc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408933953	556895010	/nfs/dbraw/zinc/89/50/10/556895010.db2.gz	BVXPLDBSWWRABW-VROXFSQNSA-N	-2	0	431.275	5.548	40	30		IKEBRL
COc1cccc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409187423	556988323	/nfs/dbraw/zinc/98/83/23/556988323.db2.gz	QEPIIVLHAKCNQL-ROTLSHHCSA-N	-2	0	439.851	5.075	40	30		IKEBRL
[O-]/N=C(C(=N\N=C(C(=N/[O-])/c1ccccc1)\c1ccccc1)/c1ccccc1)\c1ccccc1	ZINC000256055469	569275009	/nfs/dbraw/zinc/27/50/09/569275009.db2.gz	HYRFZPMJBRICST-GPWBUVJASA-N	-2	0	446.510	5.637	40	30		IKEBRL
CCCCCCCCC/C=C\CCCCCCCC(=O)CC[C@@H](O)COP(=O)([O-])[O-]	ZINC000064858305	519974637	/nfs/dbraw/zinc/97/46/37/519974637.db2.gz	GEEKGNBYXJKPQB-ZXEGGCGDSA-N	-2	0	448.581	6.234	40	30	in-vitro	IKEBRL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000016920323	556649129	/nfs/dbraw/zinc/64/91/29/556649129.db2.gz	LAGMNEWJJIXYGR-FMCGGJTJSA-N	-2	0	435.332	5.559	40	30		IKEBRL
O=C([O-])c1ccccc1N=NC(N=Nc1ccccc1C(=O)[O-])c1ccnc2ccccc21	ZINC000017106655	556667617	/nfs/dbraw/zinc/66/76/17/556667617.db2.gz	IUTMHRDDOZEMKA-MTXIPQCSSA-N	-2	0	439.431	5.189	40	30		IKEBRL
O=C([O-])c1ccccc1N=NC(N=Nc1ccccc1C(=O)[O-])c1ccnc2ccccc21	ZINC000017106659	556667650	/nfs/dbraw/zinc/66/76/50/556667650.db2.gz	IUTMHRDDOZEMKA-YTIFLZEHSA-N	-2	0	439.431	5.189	40	30		IKEBRL
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc([O-])c(-c3nc4ccc(C)cc4o3)c2)c1[O-]	ZINC000006600352	556837737	/nfs/dbraw/zinc/83/77/37/556837737.db2.gz	PVTYCQAWDJVJCO-WYMPLXKRSA-N	-2	0	433.420	5.272	40	30		IKEBRL
COc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408967217	556903156	/nfs/dbraw/zinc/90/31/56/556903156.db2.gz	RAFQFPSTKRGFEE-ROTLSHHCSA-N	-2	0	439.851	5.075	40	30		IKEBRL
N#Cc1c(/N=C/c2cc([N+](=O)[O-])c([O-])cc2[O-])oc(-c2ccccc2)c1-c1ccccc1	ZINC000409173086	556984222	/nfs/dbraw/zinc/98/42/22/556984222.db2.gz	JDIMMYSWDKWROD-VULFUBBASA-N	-2	0	425.400	5.555	40	30		IKEBRL
COc1cccc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409187171	556988030	/nfs/dbraw/zinc/98/80/30/556988030.db2.gz	MZXVHNFAOJSRAF-BRJLIKDPSA-N	-2	0	439.851	5.075	40	30		IKEBRL
CCCCCCCCCCCCCCSC(=S)N(CCC(=O)[O-])CCC(=O)[O-]	ZINC000100923906	557278941	/nfs/dbraw/zinc/27/89/41/557278941.db2.gz	AHRSWAORAHBZFP-UHFFFAOYSA-N	-2	0	433.680	5.957	40	30		IKEBRL
Cc1cc(/C=N/c2ccc(C3CCCCC3)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059678826	557828556	/nfs/dbraw/zinc/82/85/56/557828556.db2.gz	LLOKIBRPCLRTLL-LQKURTRISA-N	-2	0	444.531	6.289	40	30		IKEBRL
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OP(=O)([O-])[O-]	ZINC000049757239	519970470	/nfs/dbraw/zinc/97/04/70/519970470.db2.gz	CKJMLYSHLAGUPS-QJRAZLAKSA-N	-2	0	436.526	5.037	40	30		IKEBRL
COc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408850843	556434939	/nfs/dbraw/zinc/43/49/39/556434939.db2.gz	SCFAXTCEHQJRIV-ROTLSHHCSA-N	-2	0	439.851	5.075	40	30		IKEBRL
Cc1cc(/C=N\c2cccc(Cl)c2Cl)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408855549	556444548	/nfs/dbraw/zinc/44/45/48/556444548.db2.gz	FCRCQLVIOIWJMW-VROXFSQNSA-N	-2	0	431.275	5.548	40	30		IKEBRL
COc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408967755	556576630	/nfs/dbraw/zinc/57/66/30/556576630.db2.gz	UOBZEXPMXYLDTC-BRJLIKDPSA-N	-2	0	439.851	5.075	40	30		IKEBRL
CCN(CC)c1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1	ZINC000059678541	557828333	/nfs/dbraw/zinc/82/83/33/557828333.db2.gz	WKXGNPBFXQZHPW-CVKSISIWSA-N	-2	0	433.508	5.087	40	30		IKEBRL
CCc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3[O-])nc2c1	ZINC000003032394	569437820	/nfs/dbraw/zinc/43/78/20/569437820.db2.gz	HTOIHDNUQHVOHQ-FOKLQQMPSA-N	-2	0	448.391	5.035	40	30		IKEBRL
Cc1cc(/C=N\c2ccc(Cl)c(Cl)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408850488	556434611	/nfs/dbraw/zinc/43/46/11/556434611.db2.gz	AVIFRPZAIJRAFU-VROXFSQNSA-N	-2	0	431.275	5.548	40	30		IKEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408948911	556547551	/nfs/dbraw/zinc/54/75/51/556547551.db2.gz	RSCMMCPMVLVXHK-YSURURNPSA-N	-2	0	431.275	5.548	40	30		IKEBRL
COc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000059303340	557822235	/nfs/dbraw/zinc/82/22/35/557822235.db2.gz	ITLDANMEPWHSFU-BRJLIKDPSA-N	-2	0	439.851	5.075	40	30		IKEBRL
COc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000059678897	557828539	/nfs/dbraw/zinc/82/85/39/557828539.db2.gz	XVTFSOADJLFLTI-BRJLIKDPSA-N	-2	0	439.851	5.075	40	30		IKEBRL
Cc1cc2nc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3[O-])oc2c(C)c1	ZINC000003032269	569437748	/nfs/dbraw/zinc/43/77/48/569437748.db2.gz	GIBJFKMENZBNNF-AUEPDCJTSA-N	-2	0	448.391	5.090	40	30		IKEBRL
Cc1cc(/C=N\c2ccc(Cl)cc2Cl)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408856901	556447028	/nfs/dbraw/zinc/44/70/28/556447028.db2.gz	LXUIIKLQOBDNAM-VROXFSQNSA-N	-2	0	431.275	5.548	40	30		IKEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000408852534	556869747	/nfs/dbraw/zinc/86/97/47/556869747.db2.gz	HDFAQUKPOGQSIC-YSURURNPSA-N	-2	0	431.275	5.548	40	30		IKEBRL
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2C)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2	ZINC000409384371	557141706	/nfs/dbraw/zinc/14/17/06/557141706.db2.gz	BTFDKORYBMVLEK-BRJLIKDPSA-N	-2	0	436.533	5.490	40	30		IKEBRL
Cc1cc(/C=N/c2cccc(Br)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059303516	557822145	/nfs/dbraw/zinc/82/21/45/557822145.db2.gz	FULWGKOVUBZVJH-FOKLQQMPSA-N	-2	0	441.281	5.004	40	30		IKEBRL
CCc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Cl)c4[O-])ccc3[O-])nc2c1	ZINC000003032420	569437829	/nfs/dbraw/zinc/43/78/29/569437829.db2.gz	ZSTGTMNDNXJVAT-OPEKNORGSA-N	-2	0	427.287	6.526	40	30		IKEBRL
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(-c3nc4ccccc4s3)c([O-])c2)c1[O-]	ZINC000003169563	569441160	/nfs/dbraw/zinc/44/11/60/569441160.db2.gz	SAHGWOHZZZLWDJ-LSHDLFTRSA-N	-2	0	425.853	5.687	40	30		IKEBRL
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)c1[O-]	ZINC000016545493	556614680	/nfs/dbraw/zinc/61/46/80/556614680.db2.gz	YUJVJSDICNTHRA-LSHDLFTRSA-N	-2	0	425.853	5.687	40	30		IKEBRL
Cc1cc(/C=N\c2ccccc2Br)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408807498	556861416	/nfs/dbraw/zinc/86/14/16/556861416.db2.gz	CMCUZODRQHFLFB-KSEXSDGBSA-N	-2	0	441.281	5.004	40	30		IKEBRL
Cc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000408847292	556869122	/nfs/dbraw/zinc/86/91/22/556869122.db2.gz	SXBUCHLBPYSMOI-VROXFSQNSA-N	-2	0	431.275	5.548	40	30		IKEBRL
COc1cccc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409186623	556991099	/nfs/dbraw/zinc/99/10/99/556991099.db2.gz	FRRHRXALKNQPFD-BRJLIKDPSA-N	-2	0	439.851	5.075	40	30		IKEBRL
N=C1SC(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C([O-])=C1c1nccs1	ZINC000033717739	569261894	/nfs/dbraw/zinc/26/18/94/569261894.db2.gz	JJVBZXDIBGVIOW-ZJVAWHCLSA-N	-2	0	430.894	5.173	40	30		IKEBRL
[O-]c1cc(Br)c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c(Br)c1	ZINC000038162389	569262123	/nfs/dbraw/zinc/26/21/23/569262123.db2.gz	VNYAZDZBOLFQFE-BLLMUTORSA-N	-2	0	439.918	5.680	40	30		IKEBRL
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(Br)c([O-])c(Br)c1	ZINC000038182131	569262155	/nfs/dbraw/zinc/26/21/55/569262155.db2.gz	KTVGMFNNIVUQAW-BLLMUTORSA-N	-2	0	439.918	5.680	40	30		IKEBRL
[O-]c1ccccc1-c1nc2ccccc2c(NN=Cc2cc(Cl)cc(Cl)c2[O-])n1	ZINC000013548698	526368927	/nfs/dbraw/zinc/36/89/27/526368927.db2.gz	HPXVVJXUUSQALB-BHGWPJFGSA-N	-2	0	425.275	5.461	40	30		IKEBRL
O=C([O-])c1ccccc1N=NC(N=Nc1ccccc1C(=O)[O-])c1ccnc2ccccc21	ZINC000104199118	526395394	/nfs/dbraw/zinc/39/53/94/526395394.db2.gz	IUTMHRDDOZEMKA-CPVSQGEUSA-N	-2	0	439.431	5.189	40	30		IKEBRL
COc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408965478	556573130	/nfs/dbraw/zinc/57/31/30/556573130.db2.gz	HWJLRISYFIXLPB-BRJLIKDPSA-N	-2	0	439.851	5.075	40	30		IKEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2C)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2	ZINC000409384837	557141290	/nfs/dbraw/zinc/14/12/90/557141290.db2.gz	FECGNJAQSIHOCD-BRJLIKDPSA-N	-2	0	436.533	5.490	40	30		IKEBRL
Cc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2	ZINC000409386584	557141964	/nfs/dbraw/zinc/14/19/64/557141964.db2.gz	VEXVQNTTZMWSCU-ROTLSHHCSA-N	-2	0	436.533	5.490	40	30		IKEBRL
CCCCCCCCCCCCCCCc1[n-]n(-c2ccccc2)c(=O)c1NC(=O)[O-]	ZINC000104139693	557321253	/nfs/dbraw/zinc/32/12/53/557321253.db2.gz	PBQBQRNJJOCOKK-QHCPKHFHSA-N	-2	0	429.605	6.507	40	30		IKEBRL
CCCCCCCCCCCCCCCc1[n-]n(-c2ccccc2)c(=O)c1NC(=O)[O-]	ZINC000104139688	557321332	/nfs/dbraw/zinc/32/13/32/557321332.db2.gz	PBQBQRNJJOCOKK-HSZRJFAPSA-N	-2	0	429.605	6.507	40	30		IKEBRL
Cc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000059248178	557818969	/nfs/dbraw/zinc/81/89/69/557818969.db2.gz	ZIVLHVZBQRBNCC-YSURURNPSA-N	-2	0	431.275	5.548	40	30		IKEBRL
[O-]c1ccc(-c2nc3cc(/N=C/c4cc(Cl)ccc4O)ccc3o2)cc1Br	ZINC000109502492	569262539	/nfs/dbraw/zinc/26/25/39/569262539.db2.gz	BFHGJTOLMYNKJX-AUEPDCJTSA-N	-2	0	443.684	6.073	40	30		IKEBRL
CCc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3[O-])nc2c1	ZINC000003032423	569437808	/nfs/dbraw/zinc/43/78/08/569437808.db2.gz	KLLOLVLNKIRTGJ-BHGWPJFGSA-N	-2	0	437.839	5.781	40	30		IKEBRL
Cc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408936062	556895725	/nfs/dbraw/zinc/89/57/25/556895725.db2.gz	FEPJNEIDDLSPDZ-YSURURNPSA-N	-2	0	431.275	5.548	40	30		IKEBRL
Cc1cc(/C=N/c2ccc(-c3ccccc3)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059678301	557828330	/nfs/dbraw/zinc/82/83/30/557828330.db2.gz	ICSPNSJSMPMEFJ-LQKURTRISA-N	-2	0	438.483	5.908	40	30		IKEBRL
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)OP(=O)([O-])[O-]	ZINC000165263188	569262601	/nfs/dbraw/zinc/26/26/01/569262601.db2.gz	CKJMLYSHLAGUPS-XTXLJPNXSA-N	-2	0	436.526	5.037	40	30		IKEBRL