smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1	ZINC000002516004	557353940	/nfs/dbraw/zinc/35/39/40/557353940.db2.gz	FPKVOQKZMBDBKP-ILDUYXDCSA-N	-1	0	414.392	-0.809	50	30	in-vitro	HBEARM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1	ZINC000003830484	560597437	/nfs/dbraw/zinc/59/74/37/560597437.db2.gz	JFPVXVDWJQMJEE-HOLUGQTGSA-N	-1	0	424.391	-0.536	50	30	in-man	HBEARM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1	ZINC000003830485	569060728	/nfs/dbraw/zinc/06/07/28/569060728.db2.gz	JFPVXVDWJQMJEE-SWWZKJRFSA-N	-1	0	424.391	-0.536	50	30	biogenic,in-man	HBEARM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]12)c1ccco1	ZINC000003830486	560597448	/nfs/dbraw/zinc/59/74/48/560597448.db2.gz	JFPVXVDWJQMJEE-SFOLUKAXSA-N	-1	0	424.391	-0.536	50	30	in-man	HBEARM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]12)c1ccco1	ZINC000003830487	560597412	/nfs/dbraw/zinc/59/74/12/560597412.db2.gz	JFPVXVDWJQMJEE-FNJDJUNISA-N	-1	0	424.391	-0.536	50	30	in-man	HBEARM
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1	ZINC000003871977	568869193	/nfs/dbraw/zinc/86/91/93/568869193.db2.gz	JFPVXVDWJQMJEE-VQBFQTLOSA-N	-1	0	424.391	-0.536	50	30		HBEARM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1	ZINC000003871978	557501793	/nfs/dbraw/zinc/50/17/93/557501793.db2.gz	JFPVXVDWJQMJEE-IZRZKJBUSA-N	-1	0	424.391	-0.536	50	30	fda	HBEARM
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]12)c1ccco1	ZINC000004535978	568921286	/nfs/dbraw/zinc/92/12/86/568921286.db2.gz	JFPVXVDWJQMJEE-DAKMQRHMSA-N	-1	0	424.391	-0.536	50	30		HBEARM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]12)c1ccco1	ZINC000004574563	568924678	/nfs/dbraw/zinc/92/46/78/568924678.db2.gz	JFPVXVDWJQMJEE-NCEVBZPASA-N	-1	0	424.391	-0.536	50	30		HBEARM
CCCCn1c(N=Nc2c([O-])n(C)c(=O)n(C)c2=O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000010272098	557260414	/nfs/dbraw/zinc/26/04/14/557260414.db2.gz	UXFUDRVJAJNMIO-UHFFFAOYSA-N	-1	0	404.387	-0.958	50	30		HBEARM
Cn1c2nc(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000017250054	560704997	/nfs/dbraw/zinc/70/49/97/560704997.db2.gz	PDTNDQIFNRLPGD-UHFFFAOYSA-N	-1	0	424.377	-0.544	50	30		HBEARM
C=CCN1C(=O)[N-]C(=O)C(=C(CC)NCCN2CCN(C(=S)NC)CC2)C1=O	ZINC000020327510	569018834	/nfs/dbraw/zinc/01/88/34/569018834.db2.gz	NUGIJVGFOGMITD-BUHFOSPRSA-N	-1	0	408.528	-0.374	50	30		HBEARM
CS(=O)(=O)[N-]/N=C1\S[C@@H](c2ccc(N)cc2)NN1CCCS(=O)(=O)[O-]	ZINC000025667505	525158204	/nfs/dbraw/zinc/15/82/04/525158204.db2.gz	RIWRHNBYUIVZGA-CDZMIXDFSA-N	-1	0	409.515	-0.081	50	30		HBEARM
CS(=O)(=O)[N-]/N=C1\S[C@H](c2ccc(N)cc2)NN1CCCS(=O)(=O)[O-]	ZINC000025667512	525157965	/nfs/dbraw/zinc/15/79/65/525157965.db2.gz	RIWRHNBYUIVZGA-QTQPHVRFSA-N	-1	0	409.515	-0.081	50	30		HBEARM
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000059228071	526426497	/nfs/dbraw/zinc/42/64/97/526426497.db2.gz	YCZTUBHUGXHSKE-PEFMBERDSA-N	-1	0	421.453	-0.814	50	30	in-vitro	HBEARM
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000060291716	558942111	/nfs/dbraw/zinc/94/21/11/558942111.db2.gz	YCZTUBHUGXHSKE-XBWDGYHZSA-N	-1	0	421.453	-0.814	50	30		HBEARM
O=C(ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1	ZINC000060292319	558942122	/nfs/dbraw/zinc/94/21/22/558942122.db2.gz	FPKVOQKZMBDBKP-VQXHTEKXSA-N	-1	0	414.392	-0.809	50	30	in-vitro	HBEARM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH3+])[C@@H]3C[C@@H]21	ZINC000071769638	525887148	/nfs/dbraw/zinc/88/71/48/525887148.db2.gz	MIDVVUVOZKIQOK-AWFHZVIGSA-N	-1	0	416.386	-0.817	50	30	in-vitro	HBEARM
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000100090364	559129805	/nfs/dbraw/zinc/12/98/05/559129805.db2.gz	YCZTUBHUGXHSKE-UOKLYIGXSA-N	-1	0	421.453	-0.814	50	30	in-vitro	HBEARM
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000100656225	559137404	/nfs/dbraw/zinc/13/74/04/559137404.db2.gz	YCZTUBHUGXHSKE-HNBLOZHYSA-N	-1	0	421.453	-0.814	50	30		HBEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4C[C@H]3C[C@@H]12	ZINC000103941901	568929164	/nfs/dbraw/zinc/92/91/64/568929164.db2.gz	MTCQOMXDZUULRV-ADOAZJKMSA-N	-1	0	414.414	-0.036	50	30		HBEARM
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000215886610	568462441	/nfs/dbraw/zinc/46/24/41/568462441.db2.gz	YCZTUBHUGXHSKE-MFYTUXHUSA-N	-1	0	421.453	-0.814	50	30		HBEARM
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000247694035	526426824	/nfs/dbraw/zinc/42/68/24/526426824.db2.gz	YCZTUBHUGXHSKE-KZFFXBSXSA-N	-1	0	421.453	-0.814	50	30		HBEARM