smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(COc1ccccc1C(N)=O)N=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000008917986	554813793	/nfs/dbraw/zinc/81/37/93/554813793.db2.gz	YWRHPNSKEWLQBJ-SPSQGXLZSA-N	0	0	472.462	-1.014	50	30	biogenic	JAEARN
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(=O)n(C)c1=O	ZINC000009986857	555585783	/nfs/dbraw/zinc/58/57/83/555585783.db2.gz	TULXLMMPMDUMTB-UHFFFAOYSA-N	0	0	453.502	-1.349	50	30		JAEARN
N#Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@H](CC(=O)N4CCOCC4)C3=O)CC2)cc1	ZINC000012695608	195089917	/nfs/dbraw/zinc/08/99/17/195089917.db2.gz	BQZIAMDVKHAKQF-SFHVURJKSA-N	0	0	490.542	-1.009	50	30		JAEARN
N#Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@H](CC(=O)N4CCOCC4)C3=O)CC2)cc1	ZINC000012695615	195089976	/nfs/dbraw/zinc/08/99/76/195089976.db2.gz	BQZIAMDVKHAKQF-GOSISDBHSA-N	0	0	490.542	-1.009	50	30		JAEARN
CC(C)(C)OC(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000012859855	556118945	/nfs/dbraw/zinc/11/89/45/556118945.db2.gz	MWYAGJAQGBPZCN-SCQQQIJBSA-N	0	0	481.459	-2.901	50	30	biogenic	JAEARN
CC(C)(C)OC(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000012859876	556118949	/nfs/dbraw/zinc/11/89/49/556118949.db2.gz	MWYAGJAQGBPZCN-KOEQGRKYSA-N	0	0	481.459	-2.901	50	30	biogenic	JAEARN
NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000013455558	555401317	/nfs/dbraw/zinc/40/13/17/555401317.db2.gz	RGNVSYKVCGAEHK-GUBZILKMSA-N	0	0	490.474	-5.879	50	30	in-vivo	JAEARN
COc1cc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc(OC)c1OC	ZINC000016512203	1067256796	/nfs/dbraw/zinc/25/67/96/1067256796.db2.gz	GYCRDNQPBMMJNV-VCXWMSAXSA-N	0	0	491.461	-1.215	50	30		JAEARN
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1=O	ZINC000022068824	519164403	/nfs/dbraw/zinc/16/44/03/519164403.db2.gz	APHVUOYRFGCWDY-UHFFFAOYSA-N	0	0	494.530	-1.318	50	30		JAEARN
NC(=[NH2+])NCCC[C@H](NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H]([NH3+])CO)C(=O)NCC(=O)[O-]	ZINC000025725868	556231474	/nfs/dbraw/zinc/23/14/74/556231474.db2.gz	UVLWLKCNNYTXDT-UTLUCORTSA-N	0	0	490.474	-5.879	50	30		JAEARN
CC(C)(C)OC(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000036369546	518839779	/nfs/dbraw/zinc/83/97/79/518839779.db2.gz	MWYAGJAQGBPZCN-MTLWHYAESA-N	0	0	481.459	-2.901	50	30	biogenic	JAEARN
COC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1	ZINC000071767180	569697328	/nfs/dbraw/zinc/69/73/28/569697328.db2.gz	VPZFSVJPBJSJDL-ZIAGYGMSSA-N	0	0	481.466	-1.309	50	30		JAEARN
COC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1	ZINC000071767181	569697352	/nfs/dbraw/zinc/69/73/52/569697352.db2.gz	VPZFSVJPBJSJDL-UONOGXRCSA-N	0	0	481.466	-1.309	50	30		JAEARN
O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOC(=O)CCC(=O)ON1C(=O)CCC1=O	ZINC000076945243	569704699	/nfs/dbraw/zinc/70/46/99/569704699.db2.gz	QLHLYJHNOCILIT-UHFFFAOYSA-N	0	0	456.360	-1.152	50	30	in-vitro	JAEARN
CC1(C)O[C@H]2O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@H]2O1	ZINC000095660846	569728459	/nfs/dbraw/zinc/72/84/59/569728459.db2.gz	POCSFDKCXYULQS-KAMPLNKDSA-N	0	0	454.497	-1.471	50	30		JAEARN
CC1(C)O[C@H]2O[C@H]([C@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@H]2O1	ZINC000095660847	569728477	/nfs/dbraw/zinc/72/84/77/569728477.db2.gz	POCSFDKCXYULQS-OGBGREFGSA-N	0	0	454.497	-1.471	50	30		JAEARN
O=C(CCCCC(=O)NCC(=O)ON1C(=O)CCC1=O)NCC(=O)ON1C(=O)CCC1=O	ZINC000095722754	569728704	/nfs/dbraw/zinc/72/87/04/569728704.db2.gz	QZGSIJFEGXNIKN-UHFFFAOYSA-N	0	0	454.392	-2.006	50	30		JAEARN
CC1C[C@H]2O[C@@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@](C)([C@]34CO4)[C@@]2(CO)C(=O)C1=O	ZINC000100097835	569752972	/nfs/dbraw/zinc/75/29/72/569752972.db2.gz	PUMXWMGECQIOGB-SMSDQXDJSA-N	0	0	458.460	-3.014	50	30		JAEARN
O=C(CN(CC(=O)ON1C(=O)CCC1=O)CC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000100651435	569766136	/nfs/dbraw/zinc/76/61/36/569766136.db2.gz	CYIJYHIEQLQITN-UHFFFAOYSA-N	0	0	482.358	-2.890	50	30		JAEARN
COc1cc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1OC	ZINC000105202494	1067028626	/nfs/dbraw/zinc/02/86/26/1067028626.db2.gz	GYCRDNQPBMMJNV-UFBZHTEYSA-N	0	0	491.461	-1.215	50	30		JAEARN
CC(C)(C)OC(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	ZINC000105372443	569852957	/nfs/dbraw/zinc/85/29/57/569852957.db2.gz	MWYAGJAQGBPZCN-NKZDFKLMSA-N	0	0	481.459	-2.901	50	30	biogenic	JAEARN