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)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC	ZINC000033417534	520629528	/nfs/dbraw/zinc/62/95/28/520629528.db2.gz	GHFAVOWVWSUHMR-NVNXTCNLSA-N	0	2	493.741	5.407	10	10		JKCELN
CCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc12	ZINC000033317998	520849067	/nfs/dbraw/zinc/84/90/67/520849067.db2.gz	BOLISTACNLOSFB-UNOMPAQXSA-N	0	2	465.303	5.508	10	10		JKCELN
COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4C)C3=O)c2C)cc1	ZINC000033792845	521929704	/nfs/dbraw/zinc/92/97/04/521929704.db2.gz	NGFVPBNNIHZPMR-HYARGMPZSA-N	0	2	471.513	5.004	10	10		JKCELN
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(OCc2ccc(F)cc2)cc1	ZINC000033247867	527046947	/nfs/dbraw/zinc/04/69/47/527046947.db2.gz	UCFPQNDHRJWAGT-BKUYFWCQSA-N	0	2	450.853	5.565	10	10		JKCELN
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(Sc2ccc(Cl)cc2)cc1	ZINC000033311615	527046961	/nfs/dbraw/zinc/04/69/61/527046961.db2.gz	AIZOKGVADHVKNK-ODLFYWEKSA-N	0	2	478.913	5.727	10	10		JKCELN
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccccc2Cl)c2ccccc12	ZINC000016488435	527048396	/nfs/dbraw/zinc/04/83/96/527048396.db2.gz	GXQLAYQNDMAWHA-STZFKDTASA-N	0	2	455.901	5.009	10	10		JKCELN
COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O	ZINC000013915192	523488521	/nfs/dbraw/zinc/48/85/21/523488521.db2.gz	HEERMSZFHZBWRC-ATVHPVEESA-N	0	2	451.276	5.118	10	10		JKCELN
COc1c(=O)c2c(O)cc(O)c(C/C=C(\C)CCC=C(C)C)c2oc1-c1ccc(O)c(O)c1	ZINC000207881934	569874777	/nfs/dbraw/zinc/87/47/77/569874777.db2.gz	AHZUPZUDBQBABD-OVCLIPMQSA-N	0	2	452.503	5.526	10	10		JKCELN
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC	ZINC000033301725	520628645	/nfs/dbraw/zinc/62/86/45/520628645.db2.gz	QBEVYTVOZMPSJP-YBEGLDIGSA-N	0	2	473.323	5.062	10	10		JKCELN
COc1c(O)c2c(=O)c(CC=C(C)C)c(O)c(CC=C(C)C)c-2oc1-c1ccc(O)c(O)c1	ZINC000014727561	521773476	/nfs/dbraw/zinc/77/34/76/521773476.db2.gz	WKVKAWWZXXTJEH-UHFFFAOYSA-N	0	2	452.503	5.308	10	10	biogenic,in-vitro	JKCELN
COc1c(=O)c2c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c2oc1-c1ccc(O)c(O)c1	ZINC000014727561	521773488	/nfs/dbraw/zinc/77/34/88/521773488.db2.gz	WKVKAWWZXXTJEH-UHFFFAOYSA-N	0	2	452.503	5.308	10	10	biogenic,in-vitro	JKCELN
COc1ccc(-n2cccc2C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1	ZINC000033316245	523337279	/nfs/dbraw/zinc/33/72/79/523337279.db2.gz	WLLPGBRLXNFSHT-ATVHPVEESA-N	0	2	456.285	5.299	10	10		JKCELN
Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(OC(F)(F)F)cc4)o3)C2=O)c1	ZINC000033338296	524534064	/nfs/dbraw/zinc/53/40/64/524534064.db2.gz	PWJOTFVRKKJRRJ-PDGQHHTCSA-N	0	2	456.376	5.660	10	10		JKCELN
CC(C)=CCc1c(=O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(O)c-2c1O	ZINC000013108877	556306774	/nfs/dbraw/zinc/30/67/74/556306774.db2.gz	WVJYEKGQSBGNRP-UHFFFAOYSA-N	0	2	464.558	6.295	10	10	endogenous,in-man	JKCELN
CC(C)=CCCC(C)=CCc1c(O)c(O)c2oc3cc(O)cc(O)c3c(=O)c2c1CC=C(C)C	ZINC000038910211	560081688	/nfs/dbraw/zinc/08/16/88/560081688.db2.gz	BRKFTRQHPIQVNO-LICLKQGHSA-N	0	2	464.558	6.513	10	10	biogenic,in-vitro	JKCELN
COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1	ZINC000008695556	569593679	/nfs/dbraw/zinc/59/36/79/569593679.db2.gz	JNAXHXFZOOASBY-UCQKPKSFSA-N	0	2	485.927	5.018	10	10		JKCELN
CC(C)=CCc1c(O)c(O)c2oc3c(CC=C(C)C)c(=O)cc(O)c-3c(O)c2c1CC=C(C)C	ZINC000014763947	519443565	/nfs/dbraw/zinc/44/35/65/519443565.db2.gz	HAHRYXGQWSJKPI-UHFFFAOYSA-N	0	2	464.558	6.295	10	10	biogenic,in-vitro	JKCELN
COc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1Cl	ZINC000033317770	521836649	/nfs/dbraw/zinc/83/66/49/521836649.db2.gz	MCPSIAFFFDDYTQ-XGICHPGQSA-N	0	2	470.106	5.271	10	10		JKCELN
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000001203558	527046805	/nfs/dbraw/zinc/04/68/05/527046805.db2.gz	NSMRRNNNRJAWSL-LFIBNONCSA-N	0	2	482.246	5.124	10	10		JKCELN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Br)c3)C2=O)cc1Cl	ZINC000002818868	554363953	/nfs/dbraw/zinc/36/39/53/554363953.db2.gz	BCDFGPXOOWLOFN-NYYWCZLTSA-N	0	2	470.106	5.277	10	10		JKCELN
CC(C)n1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21	ZINC000033333234	519929194	/nfs/dbraw/zinc/92/91/94/519929194.db2.gz	GMPLANXTYAZWLH-WQRHYEAKSA-N	0	2	452.308	5.491	10	10		JKCELN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(OC(F)(F)F)cc4)o3)C2=O)cc1	ZINC000033338214	524391448	/nfs/dbraw/zinc/39/14/48/524391448.db2.gz	FPSXVMUIDKLXGA-PDGQHHTCSA-N	0	2	472.375	5.361	10	10		JKCELN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)cc1	ZINC000033352354	524923535	/nfs/dbraw/zinc/92/35/35/524923535.db2.gz	AYMYYZAIGYQDLV-UCQKPKSFSA-N	0	2	453.473	5.644	10	10		JKCELN
COc1c(=O)c2c(O)cc(O)c(CC=C(C)C)c2oc1-c1cc(O)c(O)c(CC=C(C)C)c1	ZINC000199432925	569873976	/nfs/dbraw/zinc/87/39/76/569873976.db2.gz	ZHPPCSQOTUZTHR-UHFFFAOYSA-N	0	2	452.503	5.308	10	10		JKCELN
CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1Cl	ZINC000033318016	520593384	/nfs/dbraw/zinc/59/33/84/520593384.db2.gz	IQASKLKSWGSKKS-MLPAPPSSSA-N	0	2	484.133	5.661	10	10		JKCELN
COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(C(C)(C)C)cc4)C3=O)c2C)c1	ZINC000033343274	522188739	/nfs/dbraw/zinc/18/87/39/522188739.db2.gz	ABOXYVMURNUMAC-JLPGSUDCSA-N	0	2	499.567	5.685	10	10		JKCELN
COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc12	ZINC000033318048	523417326	/nfs/dbraw/zinc/41/73/26/523417326.db2.gz	KQXXYKDFIDJQRT-WQRHYEAKSA-N	0	2	451.276	5.118	10	10		JKCELN