smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408913433	231131024	/nfs/dbraw/zinc/13/10/24/231131024.db2.gz	UKTIRWDZCJHOHS-KSEXSDGBSA-N	-2	0	392.411	4.255	40	30		GIEBRL
O=C([O-])c1ccc(Cl)c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c1	ZINC000409097892	231160172	/nfs/dbraw/zinc/16/01/72/231160172.db2.gz	NVMRCUSPRVSHLY-UBKPWBPPSA-N	-2	0	399.584	4.165	40	30		GIEBRL
COc1cccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)c1	ZINC000059302646	533390877	/nfs/dbraw/zinc/39/08/77/533390877.db2.gz	YDTGUYQSEUCMDJ-FSJBWODESA-N	-2	0	392.411	4.250	40	30		GIEBRL
Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408914960	534016851	/nfs/dbraw/zinc/01/68/51/534016851.db2.gz	SHZFJGYBFRZHFQ-SSDVNMTOSA-N	-2	0	393.399	4.465	40	30		GIEBRL
O=C([O-])c1ccc(C/N=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)cc1	ZINC000059104114	570649646	/nfs/dbraw/zinc/64/96/46/570649646.db2.gz	MOFUNGXKBVEFOH-ZVHZXABRSA-N	-2	0	389.407	4.281	40	30		GIEBRL
O=C([O-])c1ccc(COc2ccccc2/C=N\c2ccc(O)c(C(=O)[O-])c2)cc1	ZINC000015229938	570903998	/nfs/dbraw/zinc/90/39/98/570903998.db2.gz	FMRWUUMYBBXKBD-FMCGGJTJSA-N	-2	0	391.379	4.118	40	30		GIEBRL
COc1cc([O-])c(Cc2cccc(O)c2O)c([O-])c1C(=O)/C=C/c1ccccc1	ZINC000003979627	522781435	/nfs/dbraw/zinc/78/14/35/522781435.db2.gz	WEHFIEZHFRETHH-ZHACJKMWSA-N	-2	0	392.407	4.005	40	30	biogenic,in-vitro	GIEBRL
Cc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059678973	570660920	/nfs/dbraw/zinc/66/09/20/570660920.db2.gz	DJTQXDQAMHYWTR-WYMPLXKRSA-N	-2	0	387.395	4.113	40	30		GIEBRL
O=C([O-])c1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1	ZINC000409107790	231162843	/nfs/dbraw/zinc/16/28/43/231162843.db2.gz	QPUGODPEEBXCOT-UBKPWBPPSA-N	-2	0	399.584	4.165	40	30		GIEBRL
O=C([O-])c1cc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])ccc1Cl	ZINC000409104654	534541600	/nfs/dbraw/zinc/54/16/00/534541600.db2.gz	GNOGDKJUHIGQSF-FMQZQXMHSA-N	-2	0	399.584	4.165	40	30		GIEBRL
CCCCCCCCCCSC(=S)N(CCC(=O)[O-])CCC(=O)[O-]	ZINC000100931345	208382307	/nfs/dbraw/zinc/38/23/07/208382307.db2.gz	KRPIJSRNWNABKQ-UHFFFAOYSA-N	-2	0	377.572	4.397	40	30		GIEBRL
COc1ccc(/N=C\c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1	ZINC000408855661	533251951	/nfs/dbraw/zinc/25/19/51/533251951.db2.gz	FWYZXMJGZJIUCT-FMCGGJTJSA-N	-2	0	392.411	4.250	40	30		GIEBRL
COc1cc(/C=N/c2cccc(C(=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409385041	231198879	/nfs/dbraw/zinc/19/88/79/231198879.db2.gz	IENACELFKKMLCU-SSDVNMTOSA-N	-2	0	395.367	4.014	40	30		GIEBRL
O=C([O-])c1ccc(COc2ccccc2/C=N/c2ccc(C(=O)[O-])cc2)cc1	ZINC000408961403	231136235	/nfs/dbraw/zinc/13/62/35/231136235.db2.gz	SPKFFIUKBMYGOF-YDZHTSKRSA-N	-2	0	375.380	4.413	40	30		GIEBRL
Cc1cc(/C=N/c2ccc(F)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059302054	534017005	/nfs/dbraw/zinc/01/70/05/534017005.db2.gz	YKHRVGUKTFNBFT-FOKLQQMPSA-N	-2	0	380.375	4.380	40	30		GIEBRL
O=C([O-])c1ccc(Cn2cc(/C=N/c3ccc(C(=O)[O-])cc3)c3ccccc32)o1	ZINC000408542884	231056585	/nfs/dbraw/zinc/05/65/85/231056585.db2.gz	OKHDNQLMZMGBSJ-FOKLQQMPSA-N	-2	0	388.379	4.430	40	30		GIEBRL
CCCCCCCCCCCCNC(=S)N(CCC(=O)[O-])CCC(=O)[O-]	ZINC000100923951	211394308	/nfs/dbraw/zinc/39/43/08/211394308.db2.gz	OTIFGSFSICEWGK-UHFFFAOYSA-N	-2	0	388.574	4.033	40	30		GIEBRL
Cc1cc(/C=N\c2ccccc2F)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408857008	231122383	/nfs/dbraw/zinc/12/23/83/231122383.db2.gz	MPBIECHDBCCLOM-KSEXSDGBSA-N	-2	0	380.375	4.380	40	30		GIEBRL
O=C1/C(=C/c2cc([N+](=O)[O-])ccc2[O-])CCC/C1=C\c1cc([N+](=O)[O-])ccc1[O-]	ZINC000020436379	570946736	/nfs/dbraw/zinc/94/67/36/570946736.db2.gz	SVFNMALFVQYQRN-QHKWOANTSA-N	-2	0	396.355	4.134	40	30		GIEBRL
Cc1cc(/C=N/c2cccc(F)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408847553	231120632	/nfs/dbraw/zinc/12/06/32/231120632.db2.gz	NNAUKNBKHVLKIV-FOKLQQMPSA-N	-2	0	380.375	4.380	40	30		GIEBRL
Cc1cc(/C=N/Cc2ccccc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059302762	570655118	/nfs/dbraw/zinc/65/51/18/570655118.db2.gz	MMKBSQFDKLCPBN-YDZHTSKRSA-N	-2	0	376.412	4.110	40	30		GIEBRL
O=C([O-])c1ccc(Cn2cc(/C=N/c3cccc(C(=O)[O-])c3)c3ccccc32)o1	ZINC000408542694	231056068	/nfs/dbraw/zinc/05/60/68/231056068.db2.gz	NGSHSVQYXWDZDW-FOKLQQMPSA-N	-2	0	388.379	4.430	40	30		GIEBRL
COc1cc(/C=N/c2ccc(C(=O)[O-])cc2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409386332	533483281	/nfs/dbraw/zinc/48/32/81/533483281.db2.gz	SIDCZKOGPMGGMU-SSDVNMTOSA-N	-2	0	395.367	4.014	40	30		GIEBRL
Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2O)cc1	ZINC000051331127	570668665	/nfs/dbraw/zinc/66/86/65/570668665.db2.gz	SASLVJQXVYKIMV-NVMNQCDNSA-N	-2	0	389.278	4.266	40	30		GIEBRL
O=C([O-])c1cccc(-c2ccc(C=NNc3ccc(Cl)c(C(=O)[O-])c3)o2)c1	ZINC000409217237	231182179	/nfs/dbraw/zinc/18/21/79/231182179.db2.gz	TYTBIUKJKIIKFZ-UFFVCSGVSA-N	-2	0	384.775	4.442	40	30		GIEBRL
O=C([O-])c1cc(NN=Cc2ccc(-c3ccccc3C(=O)[O-])o2)ccc1Cl	ZINC000409217436	534543457	/nfs/dbraw/zinc/54/34/57/534543457.db2.gz	UUXRSJOBBZQOII-FBHDLOMBSA-N	-2	0	384.775	4.442	40	30		GIEBRL
O=C([O-])c1cc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])ccc1Cl	ZINC000409073447	534540795	/nfs/dbraw/zinc/54/07/95/534540795.db2.gz	NDCDVPMNTSDSHQ-FMQZQXMHSA-N	-2	0	399.584	4.165	40	30		GIEBRL
Cc1cc(/C=N\OCc2ccccc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408815575	231118385	/nfs/dbraw/zinc/11/83/85/231118385.db2.gz	RUHPIIRMGGFEEV-FMCGGJTJSA-N	-2	0	392.411	4.041	40	30		GIEBRL
COc1ccccc1/N=C/c1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C	ZINC000059302874	570654968	/nfs/dbraw/zinc/65/49/68/570654968.db2.gz	PACZCHUMLNJXID-FSJBWODESA-N	-2	0	392.411	4.250	40	30		GIEBRL