smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000013650886	562981576	/nfs/dbraw/zinc/98/15/76/562981576.db2.gz	BVRBTAJCMBNWCB-BZSNNMDCSA-N	1	0	459.551	-1.252	1	30		JAEFRO
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000013741350	562987032	/nfs/dbraw/zinc/98/70/32/562987032.db2.gz	IKFWAILKZKPOLW-OTWHNJEPSA-N	1	0	499.576	-1.792	1	30		JAEFRO
NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)OCc1ccccc1	ZINC000013809538	562995780	/nfs/dbraw/zinc/99/57/80/562995780.db2.gz	UGNXHFQMQHHYBF-KBPBESRZSA-N	1	0	452.472	-1.524	1	30		JAEFRO
CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O	ZINC000013825424	562998306	/nfs/dbraw/zinc/99/83/06/562998306.db2.gz	XBTFEQYWCWEXFU-DCAQKATOSA-N	1	0	473.491	-6.017	1	30		JAEFRO
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000026266921	563024899	/nfs/dbraw/zinc/02/48/99/563024899.db2.gz	IKFWAILKZKPOLW-FHWLQOOXSA-N	1	0	499.576	-1.792	1	30		JAEFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)[O-]	ZINC000026969607	563038386	/nfs/dbraw/zinc/03/83/86/563038386.db2.gz	MCORMQOLKOFMKM-ULQDDVLXSA-N	1	0	490.565	-2.131	1	30		JAEFRO
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)N4C/C(=N\O)[C@H](C[NH3+])C4)C3)[C@H](C)[C@H]12	ZINC000027438982	563044407	/nfs/dbraw/zinc/04/44/07/563044407.db2.gz	ZRKFXXSTBFDZDN-AWTMOKKUSA-N	1	0	467.548	-1.149	1	30		JAEFRO
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)N4C/C(=N\O)[C@@H](C[NH3+])C4)C3)[C@H](C)[C@H]12	ZINC000027438986	563044405	/nfs/dbraw/zinc/04/44/05/563044405.db2.gz	ZRKFXXSTBFDZDN-XUJVPXPGSA-N	1	0	467.548	-1.149	1	30		JAEFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000028766569	563078760	/nfs/dbraw/zinc/07/87/60/563078760.db2.gz	JSVSXSDOVMQIOL-KKUMJFAQSA-N	1	0	492.537	-3.344	1	30		JAEFRO
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](Cc4cc[n+](CC(N)=O)n4C)C3)[C@H](C)[C@H]12	ZINC000029211633	563098566	/nfs/dbraw/zinc/09/85/66/563098566.db2.gz	SKNUZODQTQUWEO-OXKMLDMESA-O	1	0	464.568	-1.042	1	30		JAEFRO
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](Cc4cn(C)[n+](CC(N)=O)c4)C3)[C@H](C)[C@H]12	ZINC000029211965	563098567	/nfs/dbraw/zinc/09/85/67/563098567.db2.gz	ZMLFVSLVHOLPIZ-HQRPNPQYSA-O	1	0	464.568	-1.042	1	30		JAEFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000029564401	563107239	/nfs/dbraw/zinc/10/72/39/563107239.db2.gz	CFNXTVDREFYXSJ-KKUMJFAQSA-N	1	0	492.537	-3.344	1	30		JAEFRO
CC(C)[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000040865449	563150918	/nfs/dbraw/zinc/15/09/18/563150918.db2.gz	UNFCTSFAVRYQNZ-ABHRYQDASA-N	1	0	476.600	-2.296	1	30		JAEFRO
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NO	ZINC000045365175	563192932	/nfs/dbraw/zinc/19/29/32/563192932.db2.gz	ZMCGGHHKSIJWIL-JYJNAYRXSA-N	1	0	494.509	-1.752	1	30		JAEFRO
CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO	ZINC000045373770	563193997	/nfs/dbraw/zinc/19/39/97/563193997.db2.gz	BWUASXBEWIUMRX-JYJNAYRXSA-N	1	0	480.526	-1.227	1	30		JAEFRO
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NO	ZINC000045389388	563194920	/nfs/dbraw/zinc/19/49/20/563194920.db2.gz	JVHRFYWPHZOPRF-JYJNAYRXSA-N	1	0	478.510	-1.458	1	30		JAEFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)CCC(=O)[O-])C(=O)NCC(=O)N[C@H](C=O)CCCNC(N)=[NH2+]	ZINC000060578877	563209519	/nfs/dbraw/zinc/20/95/19/563209519.db2.gz	SWQONBMWTIHHBM-NWDGAFQWSA-N	1	0	471.519	-3.338	1	30		JAEFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)CC(=O)[O-])C(=O)NCC(=O)N[C@H](C=O)CCCNC(N)=[NH2+]	ZINC000060578883	563209532	/nfs/dbraw/zinc/20/95/32/563209532.db2.gz	NYOABQUVLHFSAC-WDEREUQCSA-N	1	0	457.492	-3.728	1	30		JAEFRO
NC(=[NH2+])NCc1cc2c(c(O)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1ccccc1C2=O	ZINC000085593171	291417530	/nfs/dbraw/zinc/41/75/30/291417530.db2.gz	KBACFXDSCIUJRW-UZWRAHINSA-N	1	0	473.438	-1.880	1	30	biogenic,in-vitro	JAEFRO
NC(=[NH2+])NCC[C@H](O)[C@@H]1O[C@H](Oc2ccc3c(c2O)C(=O)c2ccccc2C3=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085593196	560065369	/nfs/dbraw/zinc/06/53/69/560065369.db2.gz	DMSZKLZMSLAXNI-MISPTVIPSA-N	1	0	487.465	-1.622	1	30	biogenic,in-vitro	JAEFRO