smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1	ZINC000003871961	552421085	/nfs/dbraw/zinc/42/10/85/552421085.db2.gz	UIYAXIPXULMHAI-JLGRZTKVSA-N	0	0	593.648	-0.185	10	30	in-man	KBEERN
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C	ZINC000003921867	552422553	/nfs/dbraw/zinc/42/25/53/552422553.db2.gz	BAGHFYULXWTKCY-ROQCDXFCSA-N	0	0	549.625	-0.648	10	30		KBEERN
C=C[C@@H]1[C@@H]2C[C@@H]3c4cc(O)c(OC)cc4CCN3C(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004098012	561693928	/nfs/dbraw/zinc/69/39/28/561693928.db2.gz	BCYNGTTVQNJTCV-MDXCLUIBSA-N	0	0	505.520	-0.295	10	30	in-vitro	KBEERN
C=C[C@@H]1[C@@H]2C[C@H]3c4cc(O)c(OC)cc4CCN3C(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004102224	560196593	/nfs/dbraw/zinc/19/65/93/560196593.db2.gz	BCYNGTTVQNJTCV-ONGZBVEHSA-N	0	0	505.520	-0.295	10	30	in-vitro	KBEERN
Nc1ncc(C(=NO[C@@H]2CCNC2=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)s1	ZINC000004212366	561694132	/nfs/dbraw/zinc/69/41/32/561694132.db2.gz	CUCFRCCRYQDMNM-ASNKJTAVSA-O	0	0	544.595	-0.939	10	30	in-man	KBEERN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000008221339	560207707	/nfs/dbraw/zinc/20/77/07/560207707.db2.gz	NTBOLWMPXFGUHO-FTSLJJEMSA-N	0	0	522.547	-0.318	10	30	in-vitro	KBEERN
CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029407510	553844686	/nfs/dbraw/zinc/84/46/86/553844686.db2.gz	WNCIWSMKRPFIJY-XNIUVOMHSA-N	0	0	605.693	-0.249	10	30		KBEERN
CC[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029407513	553844674	/nfs/dbraw/zinc/84/46/74/553844674.db2.gz	WNCIWSMKRPFIJY-CPSAJTAXSA-N	0	0	605.693	-0.249	10	30		KBEERN
C=C[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c(=O)c4CN3C(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000030731429	291621828	/nfs/dbraw/zinc/62/18/28/291621828.db2.gz	ODQBQUXGRYBRTP-FWMZWJSFSA-N	0	0	512.515	-0.210	10	30	biogenic,in-vitro	KBEERN
C=C1C(=O)C2=C(C(=O)C1OC)[C@H](CNC(=O)C(C)=O)N1[C@@H](C#N)[C@@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@H]([C@@H]1C2)N3C	ZINC000044308337	562654268	/nfs/dbraw/zinc/65/42/68/562654268.db2.gz	JNEGMBHBUAJRSX-SHUHUVMISA-N	0	0	562.579	-0.149	10	30	investigational	KBEERN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(COC(N)=O)[C@@H]2C(=O)O[C@@H](C)OC(C)=O)c1ccco1	ZINC000065735229	554527327	/nfs/dbraw/zinc/52/73/27/554527327.db2.gz	AQVGUOHUYICCIZ-MEGZAXQJSA-N	0	0	510.481	-0.170	10	30	in-vitro	KBEERN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(COC(N)=O)[C@@H]2C(=O)O[C@H](C)OC(C)=O)c1ccco1	ZINC000065735230	554527264	/nfs/dbraw/zinc/52/72/64/554527264.db2.gz	AQVGUOHUYICCIZ-HLKKRSEYSA-N	0	0	510.481	-0.170	10	30	in-vitro	KBEERN
C=C(CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCC#Cc2ccc(O)c(C(=O)OC)c2)[C@H]1NC(C)=O)C(=O)OCC	ZINC000069593428	553593673	/nfs/dbraw/zinc/59/36/73/553593673.db2.gz	ORNGOLXXRGXADW-LMPWSLQOSA-N	0	0	521.519	-0.366	10	30		KBEERN
C=C(CO[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](OCC#Cc2ccc(O)c(C(=O)OC)c2)[C@H]1NC(C)=O)C(=O)OCC	ZINC000069593439	553593490	/nfs/dbraw/zinc/59/34/90/553593490.db2.gz	ORNGOLXXRGXADW-YLYPHGCXSA-N	0	0	521.519	-0.366	10	30		KBEERN
C=C(CO[C@H]1[C@H](O)[C@H](CO)O[C@@H](OCC#Cc2ccc(O)c(C(=O)OC)c2)[C@H]1NC(C)=O)C(=O)OCC	ZINC000069593445	553593517	/nfs/dbraw/zinc/59/35/17/553593517.db2.gz	ORNGOLXXRGXADW-LCIIEAPSSA-N	0	0	521.519	-0.366	10	30		KBEERN
C=C(CO[C@@H]1[C@H](O)[C@H](CO)O[C@@H](OCC#Cc2ccc(O)c(C(=O)OC)c2)[C@H]1NC(C)=O)C(=O)OCC	ZINC000069593450	553593632	/nfs/dbraw/zinc/59/36/32/553593632.db2.gz	ORNGOLXXRGXADW-CZLVRFMKSA-N	0	0	521.519	-0.366	10	30		KBEERN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(Cn1nnc(C)n1)[C@H]2C(=O)OCOC(=O)C(C)(C)C)c1csc(N)n1	ZINC000072130589	553642293	/nfs/dbraw/zinc/64/22/93/553642293.db2.gz	OXSIJKGBMZQPQF-XXFSOGHISA-N	0	0	593.648	-0.187	10	30	in-vitro	KBEERN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(Cn1nnc(C)n1)[C@@H]2C(=O)OCOC(=O)C(C)(C)C)c1csc(N)n1	ZINC000072130590	553642190	/nfs/dbraw/zinc/64/21/90/553642190.db2.gz	OXSIJKGBMZQPQF-UUTVEUSMSA-N	0	0	593.648	-0.187	10	30	in-vitro	KBEERN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000072131512	553643172	/nfs/dbraw/zinc/64/31/72/553643172.db2.gz	AHEVKYYGXVEWNO-SUONKPMOSA-N	0	0	602.641	-0.454	10	30	in-vitro	KBEERN
Nc1ncc(/C(=N/O[C@H]2CCNC2=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)s1	ZINC000072266919	562733031	/nfs/dbraw/zinc/73/30/31/562733031.db2.gz	CUCFRCCRYQDMNM-PGICJIBASA-O	0	0	544.595	-0.939	10	30	in-man	KBEERN
C=CCOC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O	ZINC000077270797	553656111	/nfs/dbraw/zinc/65/61/11/553656111.db2.gz	PPDKXDSWGUGMTI-BCGXPDTISA-N	0	0	719.646	-0.482	10	30	in-vitro	KBEERN
C=CCOC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OC(C)=O	ZINC000077270803	553656097	/nfs/dbraw/zinc/65/60/97/553656097.db2.gz	PPDKXDSWGUGMTI-JVUXCJQFSA-N	0	0	719.646	-0.482	10	30	in-vitro	KBEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000077270809	553656089	/nfs/dbraw/zinc/65/60/89/553656089.db2.gz	PCQFCTKVOYDYGZ-LNAAMJBYSA-N	0	0	584.663	-0.064	10	30	in-vitro	KBEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000077270813	553656117	/nfs/dbraw/zinc/65/61/17/553656117.db2.gz	PCQFCTKVOYDYGZ-ZOJPFPQVSA-N	0	0	584.663	-0.064	10	30	in-vitro	KBEERN
C=CCOC(=O)[C@H]1O[C@@H](OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000077270816	553656102	/nfs/dbraw/zinc/65/61/02/553656102.db2.gz	PCQFCTKVOYDYGZ-ALQCSLRFSA-N	0	0	584.663	-0.064	10	30	in-vitro	KBEERN
C=CCOC(=O)[C@H]1O[C@@H](OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000077270821	553656084	/nfs/dbraw/zinc/65/60/84/553656084.db2.gz	PCQFCTKVOYDYGZ-XWGSOKIXSA-N	0	0	584.663	-0.064	10	30	in-vitro	KBEERN
C=CCOC(=O)[C@H]1O[C@@H](OC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NCc2ccco2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077292961	553659912	/nfs/dbraw/zinc/65/99/12/553659912.db2.gz	AIEKHEVMCOBIBQ-CURYNPBISA-N	0	0	546.938	-0.114	10	30	in-vitro	KBEERN
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3O5	ZINC000077311519	553662712	/nfs/dbraw/zinc/66/27/12/553662712.db2.gz	LGMMRFSFVJQBQH-BBRFUNNUSA-N	0	0	505.520	-0.990	10	30	in-vitro	KBEERN
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3O5	ZINC000077311521	553662720	/nfs/dbraw/zinc/66/27/20/553662720.db2.gz	LGMMRFSFVJQBQH-RPFRAKPZSA-N	0	0	505.520	-0.990	10	30	in-vitro	KBEERN
O=S(=O)(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)Oc1c[nH]c2ccc(I)cc12	ZINC000100057877	554197059	/nfs/dbraw/zinc/19/70/59/554197059.db2.gz	CKYDADASWBHPAH-MBJXGIAVSA-N	0	0	501.251	-0.787	10	30		KBEERN
CC[N@@+](C)(C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCF)c3nsc(N)n3)[C@H]2SC1)CC(N)=O	ZINC000253661026	717167185	/nfs/dbraw/zinc/16/71/85/717167185.db2.gz	XAKKNLNAJBNLPC-GFLUYRHNSA-O	0	0	557.610	-0.985	10	30	investigational	KBEERN
CC[N@+](C)(C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCF)c3nsc(N)n3)[C@H]2SC1)CC(N)=O	ZINC000253661029	717167105	/nfs/dbraw/zinc/16/71/05/717167105.db2.gz	XAKKNLNAJBNLPC-HOGIVUBOSA-O	0	0	557.610	-0.985	10	30	investigational	KBEERN