smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]([NH3+])Cc1ccc(F)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000003928361	561687038	/nfs/dbraw/zinc/68/70/38/561687038.db2.gz	SGXPTOACEHQGHL-RCNLLYRESA-N	2	0	694.769	-1.784	10	0	in-man	KAAERP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCCC[NH2+]CCC[NH2+]CCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O	ZINC000003934756	561688375	/nfs/dbraw/zinc/68/83/75/561688375.db2.gz	FTNICLJXPYLDAH-GOTSBHOMSA-N	4	0	636.799	-2.047	10	0	in-vivo	KAAERP
[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O	ZINC000009575047	561709115	/nfs/dbraw/zinc/70/91/15/561709115.db2.gz	MKKYBZZTJQGVCD-XTCKQBCOSA-N	5	0	552.626	-6.399	10	0	world	KAAERP
C[C@@H](O)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000012496598	571695414	/nfs/dbraw/zinc/69/54/14/571695414.db2.gz	OTAMFXXAGYBAQL-YXMSTPNBSA-N	2	0	500.601	-2.868	10	0	endogenous,in-man	KAAERP
NC(=O)NC=C1NC(=O)[C@H](CNC(=O)C[C@@H]([NH3+])CCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@H]([C@H]2CC[NH+]=C(N)N2)NC1=O	ZINC000049592788	562664930	/nfs/dbraw/zinc/66/49/30/562664930.db2.gz	JNIIDKODPGHQSS-MPSMQSNBSA-N	3	0	668.717	-8.235	10	0	in-man	KAAERP
C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000049867557	554326651	/nfs/dbraw/zinc/32/66/51/554326651.db2.gz	LDWBQGACJJOIKA-RHEFHGCGSA-N	2	0	563.653	-4.651	10	0		KAAERP
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-]	ZINC000068045256	562715722	/nfs/dbraw/zinc/71/57/22/562715722.db2.gz	TWWFCOBVAKAKIT-SXYSDOLCSA-N	2	0	692.779	-4.635	10	0		KAAERP
CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000071788336	553638244	/nfs/dbraw/zinc/63/82/44/553638244.db2.gz	JMOBNIOFQRLGTE-XSLAGTTESA-N	3	0	529.687	-1.970	10	0		KAAERP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000071788355	553638583	/nfs/dbraw/zinc/63/85/83/553638583.db2.gz	JDKYOGLOHFFQID-VGWMRTNUSA-N	4	0	642.771	-5.094	10	0		KAAERP
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000071788357	553638653	/nfs/dbraw/zinc/63/86/53/553638653.db2.gz	PXOPRMBOLQDHOB-AJNGGQMLSA-N	3	0	545.646	-4.499	10	0		KAAERP
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(N)=O)C(C)C	ZINC000071788365	553638576	/nfs/dbraw/zinc/63/85/76/553638576.db2.gz	SRXHXTKEFVKPTO-WAUHAFJUSA-N	2	0	614.789	-2.276	10	0		KAAERP
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O	ZINC000072170711	562730337	/nfs/dbraw/zinc/73/03/37/562730337.db2.gz	AAWZQALNAHGICT-VUBDRERZSA-N	3	0	721.840	-3.432	10	0		KAAERP
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@H]([NH3+])[C@H](O[C@H]3OC(C[NH2+]CCO)=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O	ZINC000077312540	553663620	/nfs/dbraw/zinc/66/36/20/553663620.db2.gz	IYDYFVUFSPQPPV-NCUSJSGRSA-N	5	0	592.691	-5.361	10	0	in-vitro	KAAERP
C[NH2+][C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@H]([NH3+])[C@H](O[C@H]3OC(C[NH2+]CCO)=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O	ZINC000077312542	553663566	/nfs/dbraw/zinc/66/35/66/553663566.db2.gz	IYDYFVUFSPQPPV-OXGWTMNPSA-N	5	0	592.691	-5.361	10	0	in-vitro	KAAERP
C[NH2+][C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH2+]CCO)=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O	ZINC000077312546	553663640	/nfs/dbraw/zinc/66/36/40/553663640.db2.gz	IYDYFVUFSPQPPV-CPTYAECZSA-N	5	0	592.691	-5.361	10	0	in-vitro	KAAERP
NC(=O)N[C@@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)C[C@H]1[NH3+]	ZINC000077319960	553665101	/nfs/dbraw/zinc/66/51/01/553665101.db2.gz	QRAZUCRROOPZGW-UISUZZRISA-N	4	0	510.545	-6.586	10	0	in-vitro	KAAERP
NC(=O)N[C@@H]1C[C@@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)C[C@H]1[NH3+]	ZINC000077319963	553665189	/nfs/dbraw/zinc/66/51/89/553665189.db2.gz	QRAZUCRROOPZGW-DYJJSYDBSA-N	4	0	510.545	-6.586	10	0	in-vitro	KAAERP
NC(=O)N[C@@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)C[C@H]1[NH3+]	ZINC000077319966	553665410	/nfs/dbraw/zinc/66/54/10/553665410.db2.gz	QRAZUCRROOPZGW-QSJHNXPQSA-N	4	0	510.545	-6.586	10	0	in-vitro	KAAERP
NC(=O)N[C@@H]1C[C@@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)C[C@H]1[NH3+]	ZINC000077319968	553665499	/nfs/dbraw/zinc/66/54/99/553665499.db2.gz	QRAZUCRROOPZGW-RKFXMCFKSA-N	4	0	510.545	-6.586	10	0	in-vitro	KAAERP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCCCC[NH2+]CCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O	ZINC000095579747	562771652	/nfs/dbraw/zinc/77/16/52/562771652.db2.gz	FWMLZLXWSGWYGY-GOTSBHOMSA-N	3	0	664.809	-2.130	10	0		KAAERP
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O	ZINC000095607291	553705632	/nfs/dbraw/zinc/70/56/32/553705632.db2.gz	MBXBICVKLVYNKD-QUAHOIDUSA-N	2	0	729.843	-1.074	10	0	in-vitro	KAAERP
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000097972797	553967532	/nfs/dbraw/zinc/96/75/32/553967532.db2.gz	GGAZISNJIGFPHS-LROMGURASA-N	2	0	727.872	-1.881	10	0		KAAERP
NC(=O)NC=C1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O	ZINC000169289413	571553073	/nfs/dbraw/zinc/55/30/73/571553073.db2.gz	GXFAIFRPOKBQRV-FTYUREDOSA-N	3	0	685.700	-8.673	10	0	in-vitro	KAAERP
C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CC[NH+]=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H]([NH3+])CCC[NH3+])NC1=O	ZINC000169302897	562853132	/nfs/dbraw/zinc/85/31/32/562853132.db2.gz	FRXNXDHFQYZYNA-NKPYFLAHSA-N	3	0	652.718	-7.207	10	0		KAAERP
C[C@@H]1NC(=O)[C@H](N)CNC(=O)[C@H]([C@@H]2CC[NH+]=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)[C@H](CNC(=O)C[C@H]([NH3+])CCC[NH3+])NC1=O	ZINC000253387869	572282801	/nfs/dbraw/zinc/28/28/01/572282801.db2.gz	FRXNXDHFQYZYNA-KBHRWGMVSA-N	3	0	652.718	-6.998	10	0		KAAERP
C[C@@H]1NC(=O)[C@H](N)CNC(=O)[C@H]([C@@H]2CC[NH+]=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)[C@@H](CNC(=O)C[C@H]([NH3+])CCC[NH3+])NC1=O	ZINC000253387870	572282832	/nfs/dbraw/zinc/28/28/32/572282832.db2.gz	FRXNXDHFQYZYNA-PAUNUKFISA-N	3	0	652.718	-6.998	10	0		KAAERP
C[C@@H]1NC(=O)[C@H](N)CNC(=O)[C@H]([C@@H]2CC[NH+]=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H]([NH3+])CCC[NH3+])NC1=O	ZINC000253387871	572282858	/nfs/dbraw/zinc/28/28/58/572282858.db2.gz	FRXNXDHFQYZYNA-PTEFBEGSSA-N	3	0	652.718	-6.998	10	0		KAAERP
C[C@@H]1NC(=O)[C@H](N)CNC(=O)[C@H]([C@@H]2CC[NH+]=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)[C@@H](CNC(=O)C[C@@H]([NH3+])CCC[NH3+])NC1=O	ZINC000253387872	572282839	/nfs/dbraw/zinc/28/28/39/572282839.db2.gz	FRXNXDHFQYZYNA-VHCWAECUSA-N	3	0	652.718	-6.998	10	0		KAAERP
C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CC[NH+]=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)[C@H](CNC(=O)C[C@H]([NH3+])CCC[NH3+])NC1=O	ZINC000299804405	572138589	/nfs/dbraw/zinc/13/85/89/572138589.db2.gz	FRXNXDHFQYZYNA-JYLUTASJSA-N	3	0	652.718	-7.207	10	0		KAAERP