smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=CC1OC(C)=O	ZINC000085584217	291136429	/nfs/dbraw/zinc/13/64/29/291136429.db2.gz	WEUHBNPUJHPTSZ-FGZHOGPDSA-N	0	3	380.525	4.448	1	30	biogenic,in-vitro	GIEFHN
COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCCC3)c1)O2	ZINC000040900711	205074081	/nfs/dbraw/zinc/07/40/81/205074081.db2.gz	CTQFKVDVFZCNFM-UUYOSTAYSA-N	0	3	379.456	4.306	1	30		GIEFHN
C[C@H]1C(=NO)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H]1c1ccc(N(C)C)cc1	ZINC000061944361	205183957	/nfs/dbraw/zinc/18/39/57/205183957.db2.gz	WJGIEDHMNLLFDO-IAAUVJCUSA-N	0	3	380.536	4.307	3	30		GIEFHN
N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cccc(F)c2)CC3)cc1	ZINC000004237957	204034542	/nfs/dbraw/zinc/03/45/42/204034542.db2.gz	LIYGNSSACMLEQT-UHFFFAOYSA-N	0	3	391.490	4.216	1	30		GIEFHN
C[C@H]1C(=NO)[C@@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H]1c1ccc(N(C)C)cc1	ZINC000006576676	204184485	/nfs/dbraw/zinc/18/44/85/204184485.db2.gz	WJGIEDHMNLLFDO-QKCPIRFBSA-N	0	3	380.536	4.307	3	30		GIEFHN
N#Cc1ccc(CN2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)cc1	ZINC000003955774	204022791	/nfs/dbraw/zinc/02/27/91/204022791.db2.gz	GUKBUJLDXORZQN-UHFFFAOYSA-N	0	3	389.499	4.435	1	30		GIEFHN
C[C@@H]1C(=NO)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H]1c1ccc(N(C)C)cc1	ZINC000061944362	205184465	/nfs/dbraw/zinc/18/44/65/205184465.db2.gz	WJGIEDHMNLLFDO-HMOKWFRKSA-N	0	3	380.536	4.307	1	30		GIEFHN
N#Cc1c2[nH]c3ccccc3n2c(=O)c(CN2CCCCC2)c1-c1ccccc1	ZINC000001654912	206388153	/nfs/dbraw/zinc/38/81/53/206388153.db2.gz	SCKRKOIKKSEPRH-UHFFFAOYSA-N	0	3	382.467	4.305	1	30		GIEFHN
CCCOc1ccc(-c2scc(-c3ccccc3)c2CC(=O)[N-]C(N)=[NH2+])cc1	ZINC000028826081	207349844	/nfs/dbraw/zinc/34/98/44/207349844.db2.gz	RGQVUAAPNNDCJY-UHFFFAOYSA-N	0	3	393.512	4.213	1	30		GIEFHN
Cc1ccc2cc(-c3ccc(-c4ccccc4)n3CC(=O)[N-]C(N)=[NH2+])ccc2c1	ZINC000029039640	207353338	/nfs/dbraw/zinc/35/33/38/207353338.db2.gz	VHMDEZXQPVNARH-UHFFFAOYSA-N	0	3	382.467	4.084	1	30		GIEFHN
N#Cc1cccc(-c2ccc([C@@H]3[C@@H]4CN(Cc5ccccc5F)C[C@H]3N4)cc2)c1	ZINC000100106019	208371532	/nfs/dbraw/zinc/37/15/32/208371532.db2.gz	GRVXKYZPBUYVDA-LNWKWYTESA-N	0	3	383.470	4.304	1	30		GIEFHN
Oc1nc(NN=Cc2cccs2)sc1Cc1ccc(Cl)c(Cl)c1	ZINC000013137017	527044923	/nfs/dbraw/zinc/04/49/23/527044923.db2.gz	NOIBOMFSKISZPU-KURMNSRBSA-N	0	3	384.313	4.219	1	30		GIEFHN
O=C1N=C(NN=Cc2cccs2)SC1Cc1ccc(Cl)c(Cl)c1	ZINC000013137017	527044925	/nfs/dbraw/zinc/04/49/25/527044925.db2.gz	NOIBOMFSKISZPU-KURMNSRBSA-N	0	3	384.313	4.219	1	30		GIEFHN
C=CCN1CCC(c2ccc(C(=O)N(CC)CC)cc2)(c2cccc(O)c2)CC1	ZINC000045388289	209096269	/nfs/dbraw/zinc/09/62/69/209096269.db2.gz	GHGXXGRQBXBJPK-UHFFFAOYSA-N	0	3	392.543	4.442	1	30		GIEFHN
C=CCSc1nnc2cc(CN3CCCC3)c(-c3ccc(Cl)cc3)nn21	ZINC000001659245	209167888	/nfs/dbraw/zinc/16/78/88/209167888.db2.gz	ACMHWQYHSAZIDC-UHFFFAOYSA-N	0	3	385.924	4.319	1	30		GIEFHN
C=CC[C@H]1C(=O)N(CCN(C)C)c2ccccc2C[C@H]1c1ccc(OC)cc1	ZINC000013450645	209164754	/nfs/dbraw/zinc/16/47/54/209164754.db2.gz	ZKDCTJVGBODVRR-YADHBBJMSA-N	0	3	378.516	4.122	1	30		GIEFHN
O[C@]1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2	ZINC000028757567	209179933	/nfs/dbraw/zinc/17/99/33/209179933.db2.gz	SNSMILBKVMLCNJ-OAQYLSRUSA-N	0	3	398.300	4.050	1	30		GIEFHN
C=CCn1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)NC3CCCCC3)CN(C)[C@@H]1C2	ZINC000027745895	209178573	/nfs/dbraw/zinc/17/85/73/209178573.db2.gz	OYVDLKGYUDVWEX-JMUQELJHSA-N	0	3	391.559	4.236	1	30		GIEFHN
C=CCN1C[C@H](C)N(/C(=N\c2ccccc2)c2ccc(C(=O)OC)cc2)C[C@H]1C	ZINC000100800586	211393067	/nfs/dbraw/zinc/39/30/67/211393067.db2.gz	BFYGPPOVKYGOCL-RKYDJMFTSA-N	0	3	391.515	4.132	1	30		GIEFHN
C[C@H]1C(=NO)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H]1c1ccc(N(C)C)cc1	ZINC000169302522	211632573	/nfs/dbraw/zinc/63/25/73/211632573.db2.gz	WJGIEDHMNLLFDO-ZMMDUFCOSA-N	0	3	380.536	4.307	1	30		GIEFHN
Cc1cc(C#N)ccc1N1CCc2c1nccc2-n1ccc(-c2ccccn2)n1	ZINC000040847164	221931953	/nfs/dbraw/zinc/93/19/53/221931953.db2.gz	ZSQYYVUYZLNMEG-UHFFFAOYSA-N	0	3	378.439	4.204	1	30		GIEFHN
C[C@@H]1CC(Cc2ccc(F)cc2)C[C@@H](C)N1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028225921	212108904	/nfs/dbraw/zinc/10/89/04/212108904.db2.gz	WFBYLXILHXZFDH-IAGOWNOFSA-N	0	3	391.490	4.079	1	30		GIEFHN
C[C@@H]1CC(Cc2ccc(F)cc2)C[C@H](C)N1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028225925	212109479	/nfs/dbraw/zinc/10/94/79/212109479.db2.gz	WFBYLXILHXZFDH-XEWABKELSA-N	0	3	391.490	4.079	1	30		GIEFHN
C[C@H]1C(=NO)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@H]1c1ccc(N(C)C)cc1	ZINC000013150404	221262532	/nfs/dbraw/zinc/26/25/32/221262532.db2.gz	WJGIEDHMNLLFDO-UPQFZMOLSA-N	0	3	380.536	4.307	3	30		GIEFHN
Oc1nc(NN=Cc2cccs2)sc1Cc1ccc(Cl)c(Cl)c1	ZINC000013137016	527044795	/nfs/dbraw/zinc/04/47/95/527044795.db2.gz	NOIBOMFSKISZPU-WUQDTEKSSA-N	0	3	384.313	4.219	1	30		GIEFHN
O=C1N=C(NN=Cc2cccs2)SC1Cc1ccc(Cl)c(Cl)c1	ZINC000013137016	527044798	/nfs/dbraw/zinc/04/47/98/527044798.db2.gz	NOIBOMFSKISZPU-WUQDTEKSSA-N	0	3	384.313	4.219	1	30		GIEFHN
CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)c1ccccc1	ZINC000084403354	212149716	/nfs/dbraw/zinc/14/97/16/212149716.db2.gz	JISATZHCUTWAMQ-DEOSSOPVSA-N	0	3	389.499	4.256	1	30		GIEFHN