smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)[N-]c1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)[O-])cn2)c1	ZINC000013491976	562969672	/nfs/dbraw/zinc/96/96/72/562969672.db2.gz	YSLPNYJYCBRIOX-HNNXBMFYSA-N	-2	3	484.512	-0.296	1	30		JBEFHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)[O-])cn2)cc1	ZINC000013491977	562969686	/nfs/dbraw/zinc/96/96/86/562969686.db2.gz	UMHYHMWMJNTZIX-HNNXBMFYSA-N	-2	3	484.512	-0.296	1	30		JBEFHL
O=C[C@H](CC(=O)[O-])NC(=O)c1ccc(CNS(=O)(=O)c2cccc(-c3nn[n-]n3)c2)nc1	ZINC000013491980	562969682	/nfs/dbraw/zinc/96/96/82/562969682.db2.gz	DWMVUTWXNPMAGJ-AWEZNQCLSA-N	-2	3	459.444	-0.488	1	30		JBEFHL
O=C[C@H](CC(=O)[O-])NC(=O)c1ccc(CNS(=O)(=O)c2cccc(-c3nnn[n-]3)c2)nc1	ZINC000013491980	562969681	/nfs/dbraw/zinc/96/96/81/562969681.db2.gz	DWMVUTWXNPMAGJ-AWEZNQCLSA-N	-2	3	459.444	-0.488	1	30		JBEFHL
O=C[C@H](CC(=O)[O-])NC(=O)c1cnc(C[N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)nc1	ZINC000013491983	562969668	/nfs/dbraw/zinc/96/96/68/562969668.db2.gz	USLNDGYXFRVAEJ-JTQLQIEISA-N	-3	3	452.401	-0.869	1	30		JBEFHL
O=C[C@H](CC(=O)[O-])NC(=O)c1cnc(C[N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)s1	ZINC000013491985	562969679	/nfs/dbraw/zinc/96/96/79/562969679.db2.gz	ZCWWDSIBHPKSBQ-QMMMGPOBSA-N	-3	3	457.442	-0.203	1	30		JBEFHL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[O-])C(=O)[O-])cc1	ZINC000027637231	563047821	/nfs/dbraw/zinc/04/78/21/563047821.db2.gz	YUQBNZUBNMWBAQ-ZDUSSCGKSA-N	-2	3	469.462	-0.311	1	30	in-vivo	JBEFHL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)N[O-])C(=O)[O-])cc1	ZINC000027637236	563047801	/nfs/dbraw/zinc/04/78/01/563047801.db2.gz	YUQBNZUBNMWBAQ-CYBMUJFWSA-N	-2	3	469.462	-0.311	1	30		JBEFHL
C#CCN(C[C@H]1CNc2nc(N)[n-]c(=O)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028260517	563059341	/nfs/dbraw/zinc/05/93/41/563059341.db2.gz	YVMRPFLZJYKUQD-HIFRSBDPSA-N	-3	3	483.485	-0.254	1	30		JBEFHL
C#CCN(C[C@@H]1CNc2nc(N)[n-]c(=O)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028260523	563059335	/nfs/dbraw/zinc/05/93/35/563059335.db2.gz	YVMRPFLZJYKUQD-ZFWWWQNUSA-N	-3	3	483.485	-0.254	1	30		JBEFHL
Nc1ncnc2ncn([C@@H]3C[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c21	ZINC000028604427	563071639	/nfs/dbraw/zinc/07/16/39/563071639.db2.gz	BTIHYYWXCLTVAO-VGKMCQHDSA-N	-2	3	464.460	-0.337	1	30		JBEFHL
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000028713633	563077350	/nfs/dbraw/zinc/07/73/50/563077350.db2.gz	TZBJIYPNYFAUQG-LBPRGKRZSA-N	-2	3	456.419	-0.624	1	30	in-vivo	JBEFHL
Cc1ccc(C(=O)[N-]S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)c([O-])c1	ZINC000028865796	563083644	/nfs/dbraw/zinc/08/36/44/563083644.db2.gz	NMDBISLFAPBKLY-XWXWGSFUSA-N	-2	3	480.459	-0.692	1	30		JBEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN([O-])C4=O)CS[C@H]23)cs1	ZINC000029552215	563106414	/nfs/dbraw/zinc/10/64/14/563106414.db2.gz	DDUCSYXPEWKKCK-RTUJGFOHSA-N	-3	3	480.484	-0.810	1	30		JBEFHL
Nc1ncnc2c1ncn2[C@@H]1C[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000035079661	563118949	/nfs/dbraw/zinc/11/89/49/563118949.db2.gz	OPYYAVUFYAAQGN-VGKMCQHDSA-N	-2	3	464.460	-0.337	1	30		JBEFHL
Nc1ncnc2c1ccn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000040380057	563137425	/nfs/dbraw/zinc/13/74/25/563137425.db2.gz	SOQZLCFVRXTYMA-UHQDVWGKSA-N	-2	3	465.444	-0.396	1	30		JBEFHL
CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000040391589	563137834	/nfs/dbraw/zinc/13/78/34/563137834.db2.gz	JMBLPGRAGFPTBC-XWXWGSFUSA-N	-2	3	480.459	-0.541	1	30		JBEFHL
CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000040393185	563138334	/nfs/dbraw/zinc/13/83/34/563138334.db2.gz	SGBSNACLEOIPBP-QEPJRFBGSA-N	-2	3	494.486	-0.151	1	30		JBEFHL
C#CCCO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=S)[C@H](O)[C@@H]1O	ZINC000045245012	563181579	/nfs/dbraw/zinc/18/15/79/563181579.db2.gz	OXAAFKZQDBSFCY-HJQYOEGKSA-N	-3	3	472.305	-0.201	1	30		JBEFHL
O=C(C=Cc1ccc([O-])cc1)C1=C([O-])C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C([O-])=CC1=O	ZINC000085489954	560075518	/nfs/dbraw/zinc/07/55/18/560075518.db2.gz	NKCFJDDSWBCMEU-LWIRGYRYSA-N	-3	3	450.396	-0.172	1	30	biogenic,in-vitro	JBEFHL