smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N(C)[O-])C(C)C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000013604521	562978615	/nfs/dbraw/zinc/97/86/15/562978615.db2.gz	ZJICBEBOTKAAAQ-ABHRYQDASA-N	-2	3	461.516	-2.215	1	30		JAEFHL
CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000013671614	562982528	/nfs/dbraw/zinc/98/25/28/562982528.db2.gz	ZMZRKOASUWINDA-VEABSNGSSA-N	-3	3	460.440	-2.563	1	30		JAEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	ZINC000013783397	562992876	/nfs/dbraw/zinc/99/28/76/562992876.db2.gz	IWVCMVBTMGNXQD-MZTJFGIHSA-N	-2	3	460.439	-1.244	1	30		JAEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	ZINC000013783399	562992934	/nfs/dbraw/zinc/99/29/34/562992934.db2.gz	IWVCMVBTMGNXQD-CEZCYPPHSA-N	-2	3	460.439	-1.244	1	30		JAEFHL
CC[C@H](C)[C@@H](NC(=O)[C@@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013803001	562994656	/nfs/dbraw/zinc/99/46/56/562994656.db2.gz	UXBBHVLOFHSZJG-JCRMPLGGSA-N	-3	3	457.527	-1.535	1	30		JAEFHL
CC[C@H](C)[C@@H](NC(=O)[C@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013803003	562994618	/nfs/dbraw/zinc/99/46/18/562994618.db2.gz	UXBBHVLOFHSZJG-ORZSEXNPSA-N	-3	3	457.527	-1.535	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@@H]([S-])[C@@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027558947	563046627	/nfs/dbraw/zinc/04/66/27/563046627.db2.gz	XAYLLDRUDUIGHS-VCHBTMOCSA-N	-2	3	456.543	-2.134	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@H]([S-])[C@@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027558949	563046602	/nfs/dbraw/zinc/04/66/02/563046602.db2.gz	XAYLLDRUDUIGHS-RNFDAIKLSA-N	-2	3	456.543	-2.134	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@@H]([S-])[C@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027558951	563046654	/nfs/dbraw/zinc/04/66/54/563046654.db2.gz	XAYLLDRUDUIGHS-FBHFSLSBSA-N	-2	3	456.543	-2.134	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@H]([S-])[C@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027558953	563046631	/nfs/dbraw/zinc/04/66/31/563046631.db2.gz	XAYLLDRUDUIGHS-ZROIDTBISA-N	-2	3	456.543	-2.134	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000027559698	563046742	/nfs/dbraw/zinc/04/67/42/563046742.db2.gz	UXBBHVLOFHSZJG-ZRVQFKMMSA-N	-3	3	457.527	-1.535	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@@H]([S-])[C@@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027560489	563046866	/nfs/dbraw/zinc/04/68/66/563046866.db2.gz	UXBBHVLOFHSZJG-VCHBTMOCSA-N	-3	3	457.527	-1.535	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027560583	563046776	/nfs/dbraw/zinc/04/67/76/563046776.db2.gz	UXBBHVLOFHSZJG-ZROIDTBISA-N	-3	3	457.527	-1.535	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027560593	563046855	/nfs/dbraw/zinc/04/68/55/563046855.db2.gz	UXBBHVLOFHSZJG-FBHFSLSBSA-N	-3	3	457.527	-1.535	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000027560661	563046847	/nfs/dbraw/zinc/04/68/47/563046847.db2.gz	UWQRPHYOWRTLLO-FBHFSLSBSA-N	-2	3	456.543	-2.134	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000027560665	563046805	/nfs/dbraw/zinc/04/68/05/563046805.db2.gz	UWQRPHYOWRTLLO-ZROIDTBISA-N	-2	3	456.543	-2.134	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000027560963	563046767	/nfs/dbraw/zinc/04/67/67/563046767.db2.gz	UXBBHVLOFHSZJG-KJRVMOAMSA-N	-3	3	457.527	-1.535	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@H]([S-])[C@@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027561030	563046820	/nfs/dbraw/zinc/04/68/20/563046820.db2.gz	UXBBHVLOFHSZJG-RNFDAIKLSA-N	-3	3	457.527	-1.535	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000027561252	563046917	/nfs/dbraw/zinc/04/69/17/563046917.db2.gz	HUWSZNZAROKDRZ-RBBWPXTMSA-N	-3	3	483.565	-1.193	1	30	in-vitro	JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000027561254	563046888	/nfs/dbraw/zinc/04/68/88/563046888.db2.gz	HUWSZNZAROKDRZ-NMIFLECGSA-N	-3	3	483.565	-1.193	1	30	in-vitro	JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	ZINC000027561373	563046934	/nfs/dbraw/zinc/04/69/34/563046934.db2.gz	YBXYPMVTWBRFAI-UVOCVTCTSA-N	-3	3	493.582	-2.122	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	ZINC000027561374	563046911	/nfs/dbraw/zinc/04/69/11/563046911.db2.gz	YBXYPMVTWBRFAI-SAVGLBRCSA-N	-3	3	493.582	-2.122	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000027562937	563046979	/nfs/dbraw/zinc/04/69/79/563046979.db2.gz	HUWSZNZAROKDRZ-DZDPUUJWSA-N	-3	3	483.565	-1.193	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000027562940	563046996	/nfs/dbraw/zinc/04/69/96/563046996.db2.gz	HUWSZNZAROKDRZ-XARVFOJUSA-N	-3	3	483.565	-1.193	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000027617128	563047194	/nfs/dbraw/zinc/04/71/94/563047194.db2.gz	HUWSZNZAROKDRZ-HKLHZYFVSA-N	-3	3	483.565	-1.193	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000027617132	563047142	/nfs/dbraw/zinc/04/71/42/563047142.db2.gz	HUWSZNZAROKDRZ-PDWLFKFUSA-N	-3	3	483.565	-1.193	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000027617137	563047148	/nfs/dbraw/zinc/04/71/48/563047148.db2.gz	HUWSZNZAROKDRZ-JOLBHGKHSA-N	-3	3	483.565	-1.193	1	30		JAEFHL
CC[C@@H](C)[C@H](NC(=O)[C@H]([S-])[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000027617142	563047171	/nfs/dbraw/zinc/04/71/71/563047171.db2.gz	HUWSZNZAROKDRZ-HDLKOFKZSA-N	-3	3	483.565	-1.193	1	30		JAEFHL
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821200	563080668	/nfs/dbraw/zinc/08/06/68/563080668.db2.gz	MGJXZCFHRCQRSG-QEGKWLMWSA-N	-2	3	497.505	-1.070	1	30		JAEFHL
Nc1ccc(C(=O)[N-]S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)c([O-])c1	ZINC000028865805	563083659	/nfs/dbraw/zinc/08/36/59/563083659.db2.gz	FMTYDJPVHIXTIB-CNEMSGBDSA-N	-2	3	481.447	-1.418	1	30		JAEFHL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2cccc(O)c2[O-])[C@@H](O)[C@H]1O	ZINC000028865812	563083676	/nfs/dbraw/zinc/08/36/76/563083676.db2.gz	DDOFAAYVEMVKLG-DMEFTLKTSA-N	-2	3	482.431	-1.295	1	30	in-vitro	JAEFHL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccc([O-])c(O)c2)[C@@H](O)[C@H]1O	ZINC000028865815	563083662	/nfs/dbraw/zinc/08/36/62/563083662.db2.gz	DPYXLUCJBXKSLW-CNEMSGBDSA-N	-2	3	482.431	-1.295	1	30		JAEFHL
NOC(=O)CC[C@H]([NH3+])[C@H]([S-])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040718912	563147538	/nfs/dbraw/zinc/14/75/38/563147538.db2.gz	AYYZOTZKOLYQBT-ZJOBFFGXSA-N	-2	3	484.531	-1.029	1	30		JAEFHL
N[C@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000040767384	563148538	/nfs/dbraw/zinc/14/85/38/563148538.db2.gz	PBEMIYNDYCTQGI-WOPDTQHZSA-N	-2	3	486.503	-2.067	1	30		JAEFHL
Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000040934602	563157454	/nfs/dbraw/zinc/15/74/54/563157454.db2.gz	MVNGNTPHTCJUFE-UBEDBUPSSA-N	-2	3	481.447	-1.418	1	30		JAEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000004019701	562931898	/nfs/dbraw/zinc/93/18/98/562931898.db2.gz	KTUXFHGUHYRDNF-PXOLEDIWSA-N	-2	3	460.439	-1.244	3	30	investigational	JAEFHL