smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC	ZINC000033417534	520629513	/nfs/dbraw/zinc/62/95/13/520629513.db2.gz	GHFAVOWVWSUHMR-NVNXTCNLSA-N	-1	0	493.741	5.407	10	10		JKCERM
CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc12	ZINC000033317998	520849049	/nfs/dbraw/zinc/84/90/49/520849049.db2.gz	BOLISTACNLOSFB-UNOMPAQXSA-N	-1	0	465.303	5.508	10	10		JKCERM
CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1	ZINC000006138324	520894459	/nfs/dbraw/zinc/89/44/59/520894459.db2.gz	OUTBYZPWYQUNNF-HYARGMPZSA-N	-1	0	458.470	5.016	10	10		JKCERM
CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4cccc(C)c4)C3=O)c2C)cc1	ZINC000033342729	521461607	/nfs/dbraw/zinc/46/16/07/521461607.db2.gz	SANIQQFTPAHRDJ-HAHDFKILSA-N	-1	0	487.581	5.251	10	10		JKCERM
COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4C)C3=O)c2C)cc1	ZINC000033792845	521929675	/nfs/dbraw/zinc/92/96/75/521929675.db2.gz	NGFVPBNNIHZPMR-HYARGMPZSA-N	-1	0	471.513	5.004	10	10		JKCERM
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(OCc2ccc(F)cc2)cc1	ZINC000033247867	527046932	/nfs/dbraw/zinc/04/69/32/527046932.db2.gz	UCFPQNDHRJWAGT-BKUYFWCQSA-N	-1	0	450.853	5.565	10	10		JKCERM
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(Sc2ccc(Cl)cc2)cc1	ZINC000033311615	527046955	/nfs/dbraw/zinc/04/69/55/527046955.db2.gz	AIZOKGVADHVKNK-ODLFYWEKSA-N	-1	0	478.913	5.727	10	10		JKCERM
O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccccc2Cl)c2ccccc12	ZINC000016488435	527048393	/nfs/dbraw/zinc/04/83/93/527048393.db2.gz	GXQLAYQNDMAWHA-STZFKDTASA-N	-1	0	455.901	5.009	10	10		JKCERM
CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)c(Cl)c1	ZINC000020175961	555681822	/nfs/dbraw/zinc/68/18/22/555681822.db2.gz	BKXRKKGYKIZGCA-NVMNQCDNSA-N	-1	0	498.409	5.257	10	10		JKCERM
Cc1ccc(NC2=NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)S2)cc1Cl	ZINC000040568514	563146282	/nfs/dbraw/zinc/14/62/82/563146282.db2.gz	BEXMRHRFARUCHS-VXLYETTFSA-N	-1	0	473.337	6.342	10	10		JKCERM
CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S	ZINC000001802026	194142917	/nfs/dbraw/zinc/14/29/17/194142917.db2.gz	HSSJGOYABIOKSH-CIKBWMHTSA-N	-1	0	488.439	5.661	10	10		JKCERM
CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Cl)c1OCc1ccccc1	ZINC000033436490	520619795	/nfs/dbraw/zinc/61/97/95/520619795.db2.gz	XDIHEFCQICLTSE-LPYMAVHISA-N	-1	0	490.943	5.822	10	10		JKCERM
COc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2cccc3ccccc32)C1=O	ZINC000013915192	523488474	/nfs/dbraw/zinc/48/84/74/523488474.db2.gz	HEERMSZFHZBWRC-ATVHPVEESA-N	-1	0	451.276	5.118	10	10		JKCERM
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1	ZINC000019879196	525839995	/nfs/dbraw/zinc/83/99/95/525839995.db2.gz	WBGJSFNQIYFLQJ-CJLVFECKSA-N	-1	0	491.638	5.694	10	10		JKCERM
O=C([O-])CN1C(=O)/C(=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)SC1=S	ZINC000016712705	527608112	/nfs/dbraw/zinc/60/81/12/527608112.db2.gz	HGDXDAWWYNVXNQ-IBNIFWCESA-N	-1	0	499.617	5.328	10	10		JKCERM
COc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccc5ccccc5c4)cc3)C(=O)[N-]C2=S)cc1	ZINC000008711724	569596047	/nfs/dbraw/zinc/59/60/47/569596047.db2.gz	GWIZLNNQDVQQCB-YZSQISJMSA-N	-1	0	494.572	6.099	10	10		JKCERM
COc1c(=O)c2c(O)cc([O-])c(C/C=C(\C)CCC=C(C)C)c2oc1-c1ccc(O)c(O)c1	ZINC000207881934	569874775	/nfs/dbraw/zinc/87/47/75/569874775.db2.gz	AHZUPZUDBQBABD-OVCLIPMQSA-N	-1	0	452.503	5.526	10	10		JKCERM
O=C([O-])c1ccc(N2N=C(Cc3ccccc3)/C(=C\c3ccc(-c4ccccc4F)o3)C2=O)cc1	ZINC000207077471	569874783	/nfs/dbraw/zinc/87/47/83/569874783.db2.gz	IZPMWFSVTDOCDI-HAVVHWLPSA-N	-1	0	466.468	5.813	10	10	in-vitro	JKCERM
Cc1c(Cl)cccc1N1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]C1=S	ZINC000001134584	194041332	/nfs/dbraw/zinc/04/13/32/194041332.db2.gz	SSUKZCDRWXQDAF-LFIBNONCSA-N	-1	0	467.890	5.488	10	10		JKCERM
CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S	ZINC000001802028	194142947	/nfs/dbraw/zinc/14/29/47/194142947.db2.gz	HSSJGOYABIOKSH-SLVCOGOPSA-N	-1	0	488.439	5.661	10	10		JKCERM
COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1OC	ZINC000059144248	195393076	/nfs/dbraw/zinc/39/30/76/195393076.db2.gz	HPPREJPOTPWSHK-CXUHLZMHSA-N	-1	0	489.391	5.261	10	10		JKCERM
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC	ZINC000033301725	520628634	/nfs/dbraw/zinc/62/86/34/520628634.db2.gz	QBEVYTVOZMPSJP-YBEGLDIGSA-N	-1	0	473.323	5.062	10	10		JKCERM
COc1c(=O)c2c(O)c(CC=C(C)C)c([O-])c(CC=C(C)C)c2oc1-c1ccc(O)c(O)c1	ZINC000014727561	521773445	/nfs/dbraw/zinc/77/34/45/521773445.db2.gz	WKVKAWWZXXTJEH-UHFFFAOYSA-N	-1	0	452.503	5.308	10	10	biogenic,in-vitro	JKCERM
COc1cc(Cl)c(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC	ZINC000033317984	522505300	/nfs/dbraw/zinc/50/53/00/522505300.db2.gz	VWBJVLLUFSQEPE-POHAHGRESA-N	-1	0	471.749	5.336	10	10		JKCERM
COc1ccc(-n2cccc2C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1	ZINC000033316245	523337258	/nfs/dbraw/zinc/33/72/58/523337258.db2.gz	WLLPGBRLXNFSHT-ATVHPVEESA-N	-1	0	456.285	5.299	10	10		JKCERM
Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(OC(F)(F)F)cc4)o3)C2=O)c1	ZINC000033338296	524534053	/nfs/dbraw/zinc/53/40/53/524534053.db2.gz	PWJOTFVRKKJRRJ-PDGQHHTCSA-N	-1	0	456.376	5.660	10	10		JKCERM
CCCCCC(=O)Cc1cc(O)c(O)c2c1C(=O)Oc1cc(O)c(C(=O)[O-])c(CCCCC)c1O2	ZINC000014654306	555837235	/nfs/dbraw/zinc/83/72/35/555837235.db2.gz	BQHHNAPTXQOPBW-UHFFFAOYSA-N	-1	0	486.517	5.251	10	10		JKCERM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1	ZINC000008695556	569593678	/nfs/dbraw/zinc/59/36/78/569593678.db2.gz	JNAXHXFZOOASBY-UCQKPKSFSA-N	-1	0	485.927	5.018	10	10		JKCERM
COc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)ccc1OCc1ccccc1Cl	ZINC000003864246	194365277	/nfs/dbraw/zinc/36/52/77/194365277.db2.gz	JCVRVZGNOCYRKJ-CIAFOILYSA-N	-1	0	476.916	5.432	10	10		JKCERM
CC(C)=CCc1c(=O)cc(O)c2c(O)c3c(CC=C(C)C)c(CC=C(C)C)c([O-])c(O)c3oc1-2	ZINC000014763947	519443546	/nfs/dbraw/zinc/44/35/46/519443546.db2.gz	HAHRYXGQWSJKPI-UHFFFAOYSA-N	-1	0	464.558	6.295	10	10	biogenic,in-vitro	JKCERM
COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1Cl	ZINC000033317770	521836622	/nfs/dbraw/zinc/83/66/22/521836622.db2.gz	MCPSIAFFFDDYTQ-XGICHPGQSA-N	-1	0	470.106	5.271	10	10		JKCERM
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cc(C)cc(C)c1	ZINC000033342719	526090823	/nfs/dbraw/zinc/09/08/23/526090823.db2.gz	DYCUKMDGCQDHOI-UUYOSTAYSA-N	-1	0	463.990	6.036	10	10		JKCERM
O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000001203558	527046797	/nfs/dbraw/zinc/04/67/97/527046797.db2.gz	NSMRRNNNRJAWSL-LFIBNONCSA-N	-1	0	482.246	5.124	10	10		JKCERM
O=C([O-])CN1C(=O)/C(=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)SC1=S	ZINC000016712703	527607994	/nfs/dbraw/zinc/60/79/94/527607994.db2.gz	HGDXDAWWYNVXNQ-AUAXKSBWSA-N	-1	0	499.617	5.328	10	10		JKCERM
CCN(Cc1ccccc1)c1ccc(/N=N/c2nc3cc(S(=O)(=O)[O-])ccc3s2)cc1C	ZINC000038637263	521373086	/nfs/dbraw/zinc/37/30/86/521373086.db2.gz	UPLZSUKVPFFJMY-OCEACIFDSA-N	-1	0	466.588	6.293	10	10		JKCERM
COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)ccc1OCc1ccccc1	ZINC000033399323	521945925	/nfs/dbraw/zinc/94/59/25/521945925.db2.gz	OQBIMGGNEYPZDQ-DEDYPNTBSA-N	-1	0	496.441	5.321	10	10		JKCERM
Cc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S	ZINC000008821441	526234296	/nfs/dbraw/zinc/23/42/96/526234296.db2.gz	DVSYZKPOHLBDAL-VXLYETTFSA-N	-1	0	490.389	6.666	10	10		JKCERM
O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S	ZINC000040567423	526316847	/nfs/dbraw/zinc/31/68/47/526316847.db2.gz	VPYGCSKRCYSMCT-OVCORXIESA-N	-1	0	455.944	5.627	10	10		JKCERM
O=C([O-])c1c(Cl)cccc1-c1ccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)o1	ZINC000038536783	526340376	/nfs/dbraw/zinc/34/03/76/526340376.db2.gz	UNZQABQTBALJHX-CPNJWEJPSA-N	-1	0	469.971	5.742	10	10		JKCERM
O=C([O-])c1cc(-c2ccc(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)o2)ccc1Cl	ZINC000033315726	526341211	/nfs/dbraw/zinc/34/12/11/526341211.db2.gz	NWSIRTZGRAGTPQ-DEDYPNTBSA-N	-1	0	469.971	5.742	10	10		JKCERM
O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000001203940	526945148	/nfs/dbraw/zinc/94/51/48/526945148.db2.gz	AWGGUJXPOMWILD-BOPFTXTBSA-N	-1	0	498.314	5.289	10	10		JKCERM
O=C([O-])CCCCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S	ZINC000013586618	562976732	/nfs/dbraw/zinc/97/67/32/562976732.db2.gz	AGUOUOJPSSXTET-BOPFTXTBSA-N	-1	0	470.399	6.100	10	10		JKCERM
CC(C)n1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21	ZINC000033333234	519929183	/nfs/dbraw/zinc/92/91/83/519929183.db2.gz	GMPLANXTYAZWLH-WQRHYEAKSA-N	-1	0	452.308	5.491	10	10		JKCERM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(OC(F)(F)F)cc4)o3)C2=O)cc1	ZINC000033338214	524391432	/nfs/dbraw/zinc/39/14/32/524391432.db2.gz	FPSXVMUIDKLXGA-PDGQHHTCSA-N	-1	0	472.375	5.361	10	10		JKCERM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)cc1	ZINC000033352354	524923522	/nfs/dbraw/zinc/92/35/22/524923522.db2.gz	AYMYYZAIGYQDLV-UCQKPKSFSA-N	-1	0	453.473	5.644	10	10		JKCERM
CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(C(=O)OC)cc4)c3C)C(=O)[N-]C2=S)cc1	ZINC000020192370	555693283	/nfs/dbraw/zinc/69/32/83/555693283.db2.gz	STFBUSVLPOMWNS-HAHDFKILSA-N	-1	0	487.581	5.115	10	10		JKCERM
CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S	ZINC000033861392	563111160	/nfs/dbraw/zinc/11/11/60/563111160.db2.gz	MTGSGKGWDDMUNU-CIKBWMHTSA-N	-1	0	456.372	5.708	10	10		JKCERM
COc1c(=O)c2c(O)cc([O-])c(CC=C(C)C)c2oc1-c1cc(O)c(O)c(CC=C(C)C)c1	ZINC000199432925	569873975	/nfs/dbraw/zinc/87/39/75/569873975.db2.gz	ZHPPCSQOTUZTHR-UHFFFAOYSA-N	-1	0	452.503	5.308	10	10		JKCERM
CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(OCC)c1	ZINC000033317808	520849553	/nfs/dbraw/zinc/84/95/53/520849553.db2.gz	FQSQESLDDOOAAS-UVTDQMKNSA-N	-1	0	465.358	5.462	10	10		JKCERM
CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1	ZINC000033338215	520895647	/nfs/dbraw/zinc/89/56/47/520895647.db2.gz	YQCOIEHDHIINKB-GZTJUZNOSA-N	-1	0	479.876	5.629	10	10		JKCERM
CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S	ZINC000033861393	563111149	/nfs/dbraw/zinc/11/11/49/563111149.db2.gz	MTGSGKGWDDMUNU-SLVCOGOPSA-N	-1	0	456.372	5.708	10	10		JKCERM
Cc1c(O)c(O)cc2c1[C@@H]([C@H](C)O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C	ZINC000038290832	569801216	/nfs/dbraw/zinc/80/12/16/569801216.db2.gz	UZTWKCSXTUDYPH-KNYNWVJLSA-N	-1	0	496.688	6.566	10	10	biogenic	JKCERM
CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1Cl	ZINC000033318016	520593368	/nfs/dbraw/zinc/59/33/68/520593368.db2.gz	IQASKLKSWGSKKS-MLPAPPSSSA-N	-1	0	484.133	5.661	10	10		JKCERM
COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C(C)(C)C)cc4)C3=O)c2C)c1	ZINC000033343274	522188726	/nfs/dbraw/zinc/18/87/26/522188726.db2.gz	ABOXYVMURNUMAC-JLPGSUDCSA-N	-1	0	499.567	5.685	10	10		JKCERM
COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc12	ZINC000033318048	523417313	/nfs/dbraw/zinc/41/73/13/523417313.db2.gz	KQXXYKDFIDJQRT-WQRHYEAKSA-N	-1	0	451.276	5.118	10	10		JKCERM