smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1ccc(Br)cc1/C=N/c1ccccc1/N=C/c1c([O-])ccc2ccccc21	ZINC000008402140	556841212	/nfs/dbraw/zinc/84/12/12/556841212.db2.gz	OGXFNOMCIFLQRW-CIOBDNPFSA-N	-2	3	445.316	6.515	40	30		IKEBHL
CCOc1cc(Cl)cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-]	ZINC000038182143	557224284	/nfs/dbraw/zinc/22/42/84/557224284.db2.gz	NNAWIAQFMZYDMC-FBCYGCLPSA-N	-2	3	449.526	5.426	40	30		IKEBHL
COc1c([C@H](CC(C)C)OC)ccc(Oc2c([O-])cc(C)cc2/C=C/C(C)=O)c1C(=O)[O-]	ZINC000225418902	560043530	/nfs/dbraw/zinc/04/35/30/560043530.db2.gz	OCPBLASCIPIYAJ-CQQBXOTJSA-N	-2	3	442.508	5.536	40	30	biogenic,in-vitro	IKEBHL
COc1c([C@@H](CC(C)C)OC)ccc(Oc2c([O-])cc(C)cc2/C=C/C(C)=O)c1C(=O)[O-]	ZINC000225418857	560043587	/nfs/dbraw/zinc/04/35/87/560043587.db2.gz	OCPBLASCIPIYAJ-QQUYBBDPSA-N	-2	3	442.508	5.536	40	30	biogenic,in-vitro	IKEBHL
Cc1c(Cl)c(C)c(/C=N/c2cc(-c3ccccc3)ccc2[O-])c([O-])c1Br	ZINC000003068532	569439778	/nfs/dbraw/zinc/43/97/78/569439778.db2.gz	WLOHQRDRFSRNKE-BHGWPJFGSA-N	-2	3	430.729	6.548	40	30		IKEBHL
COc1ccc(O)c(/C(CCCCCCCC/C(=N\[O-])c2cc(OC)ccc2O)=N/[O-])c1	ZINC000016215177	556591592	/nfs/dbraw/zinc/59/15/92/556591592.db2.gz	BZKIPGUMZWNUNO-CDTUYSNOSA-N	-2	3	444.528	5.293	40	30		IKEBHL
Cc1ccc(O)c(/C(CCCCCCCCCC/C(=N\[O-])c2cc(C)ccc2O)=N/[O-])c1	ZINC000016284615	556597199	/nfs/dbraw/zinc/59/71/99/556597199.db2.gz	ANFNIGZCOYDJTJ-LMCGJEQXSA-N	-2	3	440.584	6.672	40	30		IKEBHL
CCCCCOc1ccc(S(=O)(=O)[N-]c2ccccc2/C(=N/[O-])c2ccccc2)cc1	ZINC000100930315	556611675	/nfs/dbraw/zinc/61/16/75/556611675.db2.gz	RWAHGZCXVIGHCG-OCOZRVBESA-N	-2	3	438.549	5.283	40	30		IKEBHL
CCOc1cc(/C=N/c2c(-c3ccc([O-])c(OC)c3)nc3ccccn32)cc(Cl)c1[O-]	ZINC000408975581	556615649	/nfs/dbraw/zinc/61/56/49/556615649.db2.gz	NLEYZTUVMFKEGY-DHRITJCHSA-N	-2	3	437.883	5.224	40	30		IKEBHL
CCOc1cc(Cl)cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-]	ZINC000038162407	557223185	/nfs/dbraw/zinc/22/31/85/557223185.db2.gz	AIDVLLPQRVBAGZ-FBCYGCLPSA-N	-2	3	449.526	5.426	40	30		IKEBHL
COc1cc(Cl)cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-]	ZINC000038162402	557223214	/nfs/dbraw/zinc/22/32/14/557223214.db2.gz	DAOXQTZFEUBBGE-NGYBGAFCSA-N	-2	3	435.499	5.035	40	30		IKEBHL
[O-]c1ccc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3s2)c([O-])c1	ZINC000003060154	569439517	/nfs/dbraw/zinc/43/95/17/569439517.db2.gz	BNCSVCOGKZIIOS-SSDVNMTOSA-N	-2	3	425.307	5.888	40	30		IKEBHL
O=C([O-])[C@H](CSC(c1ccccc1)c1ccccc1)/N=C/c1c([O-])ccc2ccccc21	ZINC000016931483	556649246	/nfs/dbraw/zinc/64/92/46/556649246.db2.gz	VYRZOJFIXYKXLK-QQNPRBCQSA-N	-2	3	441.552	5.940	40	30		IKEBHL
CCOc1cc(/C=C2\CC/C(=C\c3cc(Cl)c([O-])c(OCC)c3)C2=O)cc(Cl)c1[O-]	ZINC000013915531	556661788	/nfs/dbraw/zinc/66/17/88/556661788.db2.gz	QQAKAVJMPISDNX-BGPOSVGRSA-N	-2	3	449.330	6.032	40	30		IKEBHL
O=C([O-])[C@@H](CSC(c1ccccc1)c1ccccc1)/N=C/c1c([O-])ccc2ccccc21	ZINC000001870694	527647107	/nfs/dbraw/zinc/64/71/07/527647107.db2.gz	VYRZOJFIXYKXLK-MRAZWZEMSA-N	-2	3	441.552	5.940	40	30		IKEBHL
O=C([O-])[C@H](CSC(c1ccccc1)c1ccccc1)/N=C\c1c([O-])ccc2ccccc21	ZINC000104117530	526304185	/nfs/dbraw/zinc/30/41/85/526304185.db2.gz	VYRZOJFIXYKXLK-VNIQIGACSA-N	-2	3	441.552	5.940	40	30		IKEBHL
O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cc5ccccc5cc4[O-])nc3c2)c1[O-]	ZINC000003116158	556756494	/nfs/dbraw/zinc/75/64/94/556756494.db2.gz	FYBGKTNWTKNJOI-DHRITJCHSA-N	-2	3	425.400	5.718	40	30		IKEBHL
COc1cc(Cl)cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-]	ZINC000038182140	557223951	/nfs/dbraw/zinc/22/39/51/557223951.db2.gz	ISQSHFCTCVUUSI-NGYBGAFCSA-N	-2	3	435.499	5.035	40	30		IKEBHL
[O-]c1cc(Br)c(/N=C/c2cc(Br)ccc2[O-])c(Br)c1	ZINC000038179879	569262184	/nfs/dbraw/zinc/26/21/84/569262184.db2.gz	HESJXPKXYVTDGH-UBKPWBPPSA-N	-2	3	449.924	5.136	40	30		IKEBHL
O=C([O-])[C@@H](CSC(c1ccccc1)c1ccccc1)/N=C\c1c([O-])ccc2ccccc21	ZINC000104117537	557320699	/nfs/dbraw/zinc/32/06/99/557320699.db2.gz	VYRZOJFIXYKXLK-WVVPCBRLSA-N	-2	3	441.552	5.940	40	30		IKEBHL
COc1ccc(Br)c(/C=N/c2ccc(-c3nc4ccccc4o3)c([O-])c2)c1[O-]	ZINC000003140570	569440871	/nfs/dbraw/zinc/44/08/71/569440871.db2.gz	YXDGRDFYLGMKFA-FOKLQQMPSA-N	-2	3	439.265	5.428	40	30		IKEBHL
[O-]c1ccccc1-c1nc2ccccc2c(N=NCc2cc(Cl)cc(Cl)c2[O-])n1	ZINC000013548698	526368950	/nfs/dbraw/zinc/36/89/50/526368950.db2.gz	HPXVVJXUUSQALB-BHGWPJFGSA-N	-2	3	425.275	5.461	40	30		IKEBHL
O=C1C(=Cc2cc(Br)c([O-])c(Br)c2)CCC1=C([O-])C(F)(F)F	ZINC000408562784	557040572	/nfs/dbraw/zinc/04/05/72/557040572.db2.gz	CENWFKWHQOJBKA-BPVQJAMASA-N	-2	3	442.025	5.038	40	30		IKEBHL
O=C(C1=C([O-])C(=Cc2cc(Br)c([O-])c(Br)c2)CC1)C(F)(F)F	ZINC000408562784	557040577	/nfs/dbraw/zinc/04/05/77/557040577.db2.gz	CENWFKWHQOJBKA-BPVQJAMASA-N	-2	3	442.025	5.038	40	30		IKEBHL
O=[N+]([O-])c1ccc2c(ccc([O-])c2/C=N/c2ccc(-c3nc4ccccc4s3)c([O-])c2)c1	ZINC000003139415	557115775	/nfs/dbraw/zinc/11/57/75/557115775.db2.gz	ZZUDPWAVPADLNF-DHRITJCHSA-N	-2	3	441.468	6.187	40	30		IKEBHL
CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1[O-]	ZINC000408734814	557142355	/nfs/dbraw/zinc/14/23/55/557142355.db2.gz	FEWIWOPCIOIDLG-BRJLIKDPSA-N	-2	3	442.302	5.869	40	30		IKEBHL
CCCCCCCCCCCCS(=O)(=O)[N-]c1ccccc1/C(=N/[O-])c1ccccc1	ZINC000103005680	557311784	/nfs/dbraw/zinc/31/17/84/557311784.db2.gz	BMSHMTIZGLXLTA-OCEACIFDSA-N	-2	3	444.641	6.576	40	30		IKEBHL
[O-]c1ccc(Br)cc1/C=N/c1cc(Br)c([O-])c(Br)c1	ZINC000038182130	569262131	/nfs/dbraw/zinc/26/21/31/569262131.db2.gz	UIRSISZAXISCND-UBKPWBPPSA-N	-2	3	449.924	5.136	40	30		IKEBHL
[O-]c1ccc(-c2nc3cc(/N=C/c4cc(Cl)ccc4[O-])ccc3o2)cc1Br	ZINC000109502492	569262541	/nfs/dbraw/zinc/26/25/41/569262541.db2.gz	BFHGJTOLMYNKJX-AUEPDCJTSA-N	-2	3	443.684	6.073	40	30		IKEBHL
O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C/c1cc(F)ccc1[O-])c1ccccc1	ZINC000018207012	556686860	/nfs/dbraw/zinc/68/68/60/556686860.db2.gz	BRTBFLOXOZZEKE-FOKLQQMPSA-N	-2	3	439.295	5.390	40	30		IKEBHL
[O-]/N=C(\CCC/C(=N/[O-])c1ccc(Br)cc1)c1ccc(Br)cc1	ZINC000100565654	557115006	/nfs/dbraw/zinc/11/50/06/557115006.db2.gz	DVJGYTAHCFTURG-ARHRGINZSA-N	-2	3	440.135	5.439	40	30		IKEBHL
CCCCCCCCCCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]	ZINC000100071583	557239990	/nfs/dbraw/zinc/23/99/90/557239990.db2.gz	QATJIQBEJBUTMH-UHFFFAOYSA-N	-4	3	429.475	5.040	40	30		IKEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2cc(Br)ccc2[O-])cc1	ZINC000104099748	557320407	/nfs/dbraw/zinc/32/04/07/557320407.db2.gz	ONAQJBBIODTJEW-XKZIYDEJSA-N	-2	3	445.338	5.015	40	30		IKEBHL
O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C\c1cc(F)ccc1[O-])c1ccccc1	ZINC000104116016	557320636	/nfs/dbraw/zinc/32/06/36/557320636.db2.gz	BRTBFLOXOZZEKE-KSEXSDGBSA-N	-2	3	439.295	5.390	40	30		IKEBHL