smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1n(C[C@@H](O)C[NH+]2CCCCC2)c(=O)n(C[C@@H](O)C[NH+]2CCCCC2)c(=O)n1C[C@@H](O)C[NH+]1CCCCC1	ZINC000000910864	551570529	/nfs/dbraw/zinc/57/05/29/551570529.db2.gz	CZKFXYNEHFRPIO-HJOGWXRNSA-N	3	0	552.717	-1.288	50	0		KAAARP
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000003927222	552422564	/nfs/dbraw/zinc/42/25/64/552422564.db2.gz	IESDGNYHXIOKRW-YXMSTPNBSA-N	2	0	500.601	-2.868	50	0	endogenous,in-man	KAAARP
[NH3+]CCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000004556787	552467182	/nfs/dbraw/zinc/46/71/82/552467182.db2.gz	RRBGTUQJDFBWNN-YRPNKDGESA-N	4	0	530.715	-1.631	50	0		KAAARP
CC[NH+](CC)C[C@@H](O)Cn1c(=O)n(C[C@H](O)C[NH+](CC)CC)c(=O)n(C[C@@H](O)C[NH+](CC)CC)c1=O	ZINC000009600551	553286061	/nfs/dbraw/zinc/28/60/61/553286061.db2.gz	RHHQWJJTHGJSHV-NJYVYQBISA-N	3	0	516.684	-1.720	50	0		KAAARP
CC(=O)O[C@@H](C(=O)NCC[NH+](C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NCC[NH+](C)C	ZINC000012658813	553411396	/nfs/dbraw/zinc/41/13/96/553411396.db2.gz	UAJYEWTYVUSUFM-WTGUMLROSA-N	2	0	518.564	-1.931	50	0		KAAARP
CC[NH+](CC)C[C@@H](O)Cn1c(=O)n(C[C@@H](O)C[NH+](CC)CC)c(=O)n(C[C@@H](O)C[NH+](CC)CC)c1=O	ZINC000019203431	553612835	/nfs/dbraw/zinc/61/28/35/553612835.db2.gz	RHHQWJJTHGJSHV-PCCBWWKXSA-N	3	0	516.684	-1.720	50	0		KAAARP
CC[NH+](CC)C[C@H](O)Cn1c(=O)n(C[C@@H](O)C[NH+](CC)CC)c(=O)n(C[C@@H](O)C[NH+](CC)CC)c1=O	ZINC000019203434	553612847	/nfs/dbraw/zinc/61/28/47/553612847.db2.gz	RHHQWJJTHGJSHV-ACRUOGEOSA-N	3	0	516.684	-1.720	50	0		KAAARP
O=C1C[C@@H]([NH2+]CCN2CCOCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]CCN3CCOCC3)C2=O)cc1	ZINC000022790008	553750212	/nfs/dbraw/zinc/75/02/12/553750212.db2.gz	HGCPRLZAKRSNHB-FGZHOGPDSA-N	2	0	528.610	-1.206	50	0		KAAARP
[NH3+]CCNC(=O)CCN(CCC(=O)NCC[NH3+])CC[NH+](CCC(=O)NCC[NH3+])CCC(=O)NCC[NH3+]	ZINC000025725416	571360594	/nfs/dbraw/zinc/36/05/94/571360594.db2.gz	SENLDUJVTGGYIH-UHFFFAOYSA-N	5	0	516.692	-4.550	50	0		KAAARP
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000029221575	553844720	/nfs/dbraw/zinc/84/47/20/553844720.db2.gz	HRYITGOEDRTTLM-FRSCJGFNSA-N	2	0	747.899	-3.311	50	0		KAAARP
O=c1n(C[C@H](O)C[NH+]2CCCCC2)c(=O)n(C[C@@H](O)C[NH+]2CCCCC2)c(=O)n1C[C@@H](O)C[NH+]1CCCCC1	ZINC000033353199	553923463	/nfs/dbraw/zinc/92/34/63/553923463.db2.gz	CZKFXYNEHFRPIO-KMDXXIMOSA-N	3	0	552.717	-1.288	50	0		KAAARP
O=c1n(C[C@H](O)C[NH+]2CCCCC2)c(=O)n(C[C@@H](O)C[NH+]2CCCCC2)c(=O)n1C[C@H](O)C[NH+]1CCCCC1	ZINC000033353202	553923545	/nfs/dbraw/zinc/92/35/45/553923545.db2.gz	CZKFXYNEHFRPIO-SMIHKQSGSA-N	3	0	552.717	-1.288	50	0		KAAARP
CC(=O)O[C@@H]([C@H](OC(C)=O)C(=O)NCC[NH+](C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NCC[NH+](C)C	ZINC000033931320	553977420	/nfs/dbraw/zinc/97/74/20/553977420.db2.gz	UAJYEWTYVUSUFM-YRPNKDGESA-N	2	0	518.564	-1.931	50	0		KAAARP
CC(=O)O[C@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NCC[NH+](C)C)[C@H](OC(C)=O)C(=O)NCC[NH+](C)C	ZINC000033931321	553977416	/nfs/dbraw/zinc/97/74/16/553977416.db2.gz	UAJYEWTYVUSUFM-ZRNYENFQSA-N	2	0	518.564	-1.931	50	0		KAAARP
CC[NH+](CC)C[C@@H](O)Cn1c(=O)n(C[C@H](O)C[NH+](CC)CC)c(=O)n(C[C@H](O)C[NH+](CC)CC)c1=O	ZINC000036047260	554153748	/nfs/dbraw/zinc/15/37/48/554153748.db2.gz	RHHQWJJTHGJSHV-NJDAHSKKSA-N	3	0	516.684	-1.720	50	0		KAAARP
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	ZINC000049799668	554326248	/nfs/dbraw/zinc/32/62/48/554326248.db2.gz	GXFAIFRPOKBQRV-GHXCTMGLSA-N	3	0	685.700	-8.883	50	0	world	KAAARP
NC(=O)O[C@H]1[C@@H](CO)O[C@@H](NC2=[NH+][C@H]3[C@H](N2)C(=O)NC[C@H]3O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@@H]1O	ZINC000060183503	554502826	/nfs/dbraw/zinc/50/28/26/554502826.db2.gz	NRAUADCLPJTGSF-VLSXYIQESA-N	3	0	502.529	-5.754	50	0	in-vitro	KAAARP
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]3CCC(=O)N3)[C@@H](C)O)ccc12	ZINC000085534388	553682724	/nfs/dbraw/zinc/68/27/24/553682724.db2.gz	ZJRJBAKJWMHKFK-URVADDRRSA-N	3	0	827.945	-2.706	50	0		KAAARP
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CO)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(N)=O)C(C)C	ZINC000089455997	553693703	/nfs/dbraw/zinc/69/37/03/553693703.db2.gz	HOWDUIVVWDUEED-WAUHAFJUSA-N	2	0	614.789	-2.276	50	0	in-vitro	KAAARP
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000098052515	554175770	/nfs/dbraw/zinc/17/57/70/554175770.db2.gz	ANAMCEKSRDPIPX-GFGQVAFXSA-N	2	0	647.822	-1.283	50	0	in-vitro	KAAARP
C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000098052516	554175755	/nfs/dbraw/zinc/17/57/55/554175755.db2.gz	BBAOHIALRKLBRD-OZDPOCAXSA-N	2	0	680.807	-1.300	50	0	in-vitro	KAAARP
O=c1n(C[C@H](O)C[NH+]2CCCCC2)c(=O)n(C[C@H](O)C[NH+]2CCCCC2)c(=O)n1C[C@H](O)C[NH+]1CCCCC1	ZINC000100293739	554285748	/nfs/dbraw/zinc/28/57/48/554285748.db2.gz	CZKFXYNEHFRPIO-WXFUMESZSA-N	3	0	552.717	-1.288	50	0		KAAARP
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@H](Cc1ccccc1)C(N)=O	ZINC000100686024	554449240	/nfs/dbraw/zinc/44/92/40/554449240.db2.gz	VVKYIUFJEDANQO-CADBVGFASA-N	2	0	545.645	-2.550	50	0		KAAARP
O=C1C[C@H]([NH2+]CCN2CCOCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]CCN3CCOCC3)C2=O)cc1	ZINC000103128924	555297281	/nfs/dbraw/zinc/29/72/81/555297281.db2.gz	HGCPRLZAKRSNHB-VXKWHMMOSA-N	2	0	528.610	-1.206	50	0		KAAARP
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[NH3+]	ZINC000150363474	1066224115	/nfs/dbraw/zinc/22/41/15/1066224115.db2.gz	NAIYNSCJEHHFMV-FWEHEUNISA-N	2	0	666.780	-1.688	50	0		KAAARP
NC(=O)NC=C1NC(=O)[C@H](CNC(=O)[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	ZINC000169724075	571559533	/nfs/dbraw/zinc/55/95/33/571559533.db2.gz	WBHNJMLZXVGDMO-FVVNTBNHSA-N	3	0	654.690	-8.415	50	0		KAAARP
NC(=O)NC=C1NC(=O)[C@H](CNC(=O)[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	ZINC000169724076	571559541	/nfs/dbraw/zinc/55/95/41/571559541.db2.gz	WBHNJMLZXVGDMO-VAHAYXKRSA-N	3	0	654.690	-8.415	50	0		KAAARP
NC(=O)NC=C1NC(=O)[C@@H](CNC(=O)[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	ZINC000169730770	571559691	/nfs/dbraw/zinc/55/96/91/571559691.db2.gz	WBHNJMLZXVGDMO-NZNBWOFFSA-N	3	0	654.690	-8.415	50	0	in-vitro	KAAARP
NC(=O)NC=C1NC(=O)[C@@H](CNC(=O)[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	ZINC000169730771	571559658	/nfs/dbraw/zinc/55/96/58/571559658.db2.gz	WBHNJMLZXVGDMO-FZPZTNHFSA-N	3	0	654.690	-8.415	50	0	in-vitro	KAAARP
CC(=O)O[C@@H](C(=O)NCC[NH+](C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NCC[NH+](C)C	ZINC000245284691	572225614	/nfs/dbraw/zinc/22/56/14/572225614.db2.gz	UAJYEWTYVUSUFM-JVSBHGNQSA-N	2	0	518.564	-1.931	50	0		KAAARP
[NH3+]CCCC[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000257373231	572322325	/nfs/dbraw/zinc/32/23/25/572322325.db2.gz	RRBGTUQJDFBWNN-MTQWCTHYSA-N	3	0	530.715	-1.631	50	0		KAAARP
[NH3+]CCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000257373232	572322314	/nfs/dbraw/zinc/32/23/14/572322314.db2.gz	RRBGTUQJDFBWNN-NMLBUPMWSA-N	3	0	530.715	-1.631	50	0		KAAARP
[NH3+]CCCC[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000257373233	572322330	/nfs/dbraw/zinc/32/23/30/572322330.db2.gz	RRBGTUQJDFBWNN-ZGXWSNOMSA-N	3	0	530.715	-1.631	50	0		KAAARP
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC[NH2+]1)C(=O)N[C@H](Cc1ccccc1)C(N)=O	ZINC000257373316	572322378	/nfs/dbraw/zinc/32/23/78/572322378.db2.gz	VVKYIUFJEDANQO-YDZRNGNQSA-N	2	0	545.645	-2.550	50	0		KAAARP
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	ZINC000331353657	562895854	/nfs/dbraw/zinc/89/58/54/562895854.db2.gz	GXFAIFRPOKBQRV-JKHMVTCCSA-N	3	0	685.700	-8.259	50	0		KAAARP
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	ZINC000332043454	562895860	/nfs/dbraw/zinc/89/58/60/562895860.db2.gz	GXFAIFRPOKBQRV-DJQLBBIXSA-N	3	0	685.700	-8.673	50	0		KAAARP
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	ZINC000332043513	562895864	/nfs/dbraw/zinc/89/58/64/562895864.db2.gz	GXFAIFRPOKBQRV-ORVSDGEPSA-N	3	0	685.700	-8.673	50	0		KAAARP
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	ZINC000332043518	562895883	/nfs/dbraw/zinc/89/58/83/562895883.db2.gz	GXFAIFRPOKBQRV-PUTBRFFBSA-N	3	0	685.700	-8.673	50	0		KAAARP