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](CC(=O)[O-])NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)[O-]	ZINC000003927079	561686772	/nfs/dbraw/zinc/68/67/72/561686772.db2.gz	VFTVZTGHXXZHTG-JVFZSLGPSA-N	-3	3	701.775	-2.392	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)[O-]	ZINC000003927080	561686827	/nfs/dbraw/zinc/68/68/27/561686827.db2.gz	ONLZKICDAOSJMA-PAASFTFBSA-N	-3	3	727.813	-1.858	1	0		KAAFHL
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-])[C@@H](C)O	ZINC000003931734	561687691	/nfs/dbraw/zinc/68/76/91/561687691.db2.gz	IPFABUSHEJANQO-SNVGUIIKSA-N	-2	3	503.509	-3.900	1	0		KAAFHL
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)CCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000003943127	561689532	/nfs/dbraw/zinc/68/95/32/561689532.db2.gz	LYUVSGICTSWDRL-PMACEKPBSA-N	-2	3	635.635	-1.304	1	0		KAAFHL
O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCNC(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000003943127	561689530	/nfs/dbraw/zinc/68/95/30/561689530.db2.gz	LYUVSGICTSWDRL-PMACEKPBSA-N	-2	3	635.635	-1.304	1	0		KAAFHL
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000003991940	561693429	/nfs/dbraw/zinc/69/34/29/561693429.db2.gz	LLSMHGUFZNUVOT-PMACEKPBSA-N	-2	3	631.672	-1.135	1	0		KAAFHL
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000003991940	561693427	/nfs/dbraw/zinc/69/34/27/561693427.db2.gz	LLSMHGUFZNUVOT-PMACEKPBSA-N	-2	3	631.672	-1.135	1	0		KAAFHL
N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000008217764	560207175	/nfs/dbraw/zinc/20/71/75/560207175.db2.gz	CYKLRRKFBPBYEI-BHYIOSKSSA-N	-2	3	565.318	-4.827	1	0	in-vitro	KAAFHL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@@H]3O[C@H](C)[C@@H](N)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008219176	560207306	/nfs/dbraw/zinc/20/73/06/560207306.db2.gz	UIVJXHWSIFBBCY-YSLGMTQASA-N	-2	3	547.347	-2.462	1	0	in-vitro	KAAFHL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@@H]3O[C@H](C)[C@H](N)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008219261	560207411	/nfs/dbraw/zinc/20/74/11/560207411.db2.gz	UIVJXHWSIFBBCY-TUZIAHAMSA-N	-2	3	547.347	-2.462	1	0	in-vitro	KAAFHL
CC(=O)N[C@@H]1[C@@H](O)[C@H](N)[C@@H](C)O[C@H]1O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000008219558	560207393	/nfs/dbraw/zinc/20/73/93/560207393.db2.gz	FUUMLYWEEZBCQR-ZNSWQWQUSA-N	-2	3	590.372	-3.656	1	0	in-vitro	KAAFHL
Nc1nc(NCC(=O)[C@@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])c(N)c(=O)[n-]1	ZINC000008220283	574412839	/nfs/dbraw/zinc/41/28/39/574412839.db2.gz	ZJYBJXKSWQPKFW-INEUFUBQSA-N	-5	3	513.186	-3.020	1	0	endogenous,in-man	KAAFHL
Nc1nc(NCC(=O)[C@H](O)[C@@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])c(N)c(=O)[n-]1	ZINC000008220285	574412806	/nfs/dbraw/zinc/41/28/06/574412806.db2.gz	ZJYBJXKSWQPKFW-NJGYIYPDSA-N	-5	3	513.186	-3.020	1	0	endogenous,in-man	KAAFHL
C[C@H]1Nc2nc(N)[n-]c(=O)c2N=C1[C@](C)(O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000008220289	560207357	/nfs/dbraw/zinc/20/73/57/560207357.db2.gz	SYGJNAREMBIOCC-RDSNPXOSSA-N	-5	3	523.225	-1.306	1	0	in-vitro	KAAFHL
C[C@@H]1Nc2nc(N)[n-]c(=O)c2N=C1[C@@](C)(O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000008220295	560207642	/nfs/dbraw/zinc/20/76/42/560207642.db2.gz	SYGJNAREMBIOCC-XOGFGSHOSA-N	-5	3	523.225	-1.306	1	0	in-vitro	KAAFHL
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000008551430	560209168	/nfs/dbraw/zinc/20/91/68/560209168.db2.gz	CYKLRRKFBPBYEI-LATCVLSXSA-N	-2	3	565.318	-4.827	1	0	in-vitro	KAAFHL
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000013523832	561717198	/nfs/dbraw/zinc/71/71/98/561717198.db2.gz	GVVRDIINMFAFEO-KCGFPETGSA-N	-4	3	506.194	-1.024	1	0	in-vitro	KAAFHL
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000014960465	561748347	/nfs/dbraw/zinc/74/83/47/561748347.db2.gz	BDWVJQLEYVUBNR-QHBRNMCNSA-N	-2	3	616.713	-1.813	1	0		KAAFHL
CC(=O)N[C@@H]1[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](CO)O[C@H]1O[C@H]1C[C@@H](C(=O)NCCS(=O)(=O)[O-])N[C@@H]1CO	ZINC000015489078	561752933	/nfs/dbraw/zinc/75/29/33/561752933.db2.gz	RPNZWZDLNYCCIG-HMMVDTEZSA-N	-2	3	551.549	-5.131	1	0	in-vivo	KAAFHL
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000024708414	561762428	/nfs/dbraw/zinc/76/24/28/561762428.db2.gz	WQVHGVDOXBCVGL-ZPWOCEPRSA-N	-2	3	642.751	-1.423	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-]	ZINC000026183861	561772256	/nfs/dbraw/zinc/77/22/56/561772256.db2.gz	HFUOQODLJBRETR-PXOUGSPUSA-N	-3	3	659.694	-3.226	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000026184962	561772420	/nfs/dbraw/zinc/77/24/20/561772420.db2.gz	NYOFGHATMAWFQB-CMURFVSUSA-N	-3	3	659.694	-3.226	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000026188476	561773076	/nfs/dbraw/zinc/77/30/76/561773076.db2.gz	ARNDUUFTKFGFPS-YBPYCPRNSA-N	-3	3	659.694	-3.228	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@H](CCC(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000026189719	561773363	/nfs/dbraw/zinc/77/33/63/561773363.db2.gz	YBYWLFIUODPTKQ-YLALRLGGSA-N	-3	3	659.694	-3.226	1	0		KAAFHL
Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCC(CC(=O)[O-])CC(=O)[O-])c(O)c1=O	ZINC000026577825	561802286	/nfs/dbraw/zinc/80/22/86/561802286.db2.gz	KBGVXLCWFXPYHS-UHFFFAOYSA-N	-2	3	563.564	-1.087	1	0		KAAFHL
O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1	ZINC000026816883	561820384	/nfs/dbraw/zinc/82/03/84/561820384.db2.gz	DPASLKPBIXRUMR-UHFFFAOYSA-N	-6	3	606.630	-3.680	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)[O-]	ZINC000026826339	561822021	/nfs/dbraw/zinc/82/20/21/561822021.db2.gz	NCQHKVZIYZMHRJ-KZVLABISSA-N	-2	3	629.712	-2.450	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)[O-]	ZINC000026828139	561822403	/nfs/dbraw/zinc/82/24/03/561822403.db2.gz	SGIWPAGWLKAFCF-FLKCQLHMSA-N	-2	3	558.633	-1.954	1	0		KAAFHL
CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-])C(=O)[O-]	ZINC000026840174	561825552	/nfs/dbraw/zinc/82/55/52/561825552.db2.gz	GVXRZOCXHKCOFQ-CKOFRJKFSA-N	-5	3	618.533	-1.048	1	0		KAAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000027104871	561839739	/nfs/dbraw/zinc/83/97/39/561839739.db2.gz	QRMJQIXNAMWZGT-DTDKCHBMSA-N	-3	3	616.565	-2.246	1	0		KAAFHL
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)[O-])[C@@H](C)O)C(=O)[O-]	ZINC000027526080	561866146	/nfs/dbraw/zinc/86/61/46/561866146.db2.gz	OLVMRHPUMGXUOF-HKJNTEPFSA-N	-2	3	634.709	-3.661	1	0		KAAFHL
CN(C[C@@H]1CNc2nc(N)[n-]c(=O)c2N1Cc1c[nH]c(=O)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027750519	561883228	/nfs/dbraw/zinc/88/32/28/561883228.db2.gz	VMMYIEJVPJGRNH-HOTGVXAUSA-N	-3	3	583.562	-1.286	1	0		KAAFHL
CN(C[C@H]1CNc2nc(N)[n-]c(=O)c2N1Cc1c[nH]c(=O)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027750530	561883250	/nfs/dbraw/zinc/88/32/50/561883250.db2.gz	VMMYIEJVPJGRNH-CVEARBPZSA-N	-3	3	583.562	-1.286	1	0		KAAFHL
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N-]S(=O)(=O)CCc1ccccc1	ZINC000027897683	561890570	/nfs/dbraw/zinc/89/05/70/561890570.db2.gz	HUNACPXBSXDLFV-UBLBMGLWSA-N	-3	3	719.770	-1.016	1	0		KAAFHL
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)C[N-]S(=O)(=O)CCc1ccccc1	ZINC000027897689	561890595	/nfs/dbraw/zinc/89/05/95/561890595.db2.gz	HUNACPXBSXDLFV-XSGUUIGASA-N	-3	3	719.770	-1.016	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000028001485	561894852	/nfs/dbraw/zinc/89/48/52/561894852.db2.gz	UIFXSYDKQPBIEV-KOUJMVCDSA-N	-3	3	628.680	-1.856	1	0		KAAFHL
C[C@@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000028220445	561907286	/nfs/dbraw/zinc/90/72/86/561907286.db2.gz	CQBUSNQERVCXBG-QMVSFRDZSA-N	-2	3	591.575	-5.456	1	0		KAAFHL
C[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000028220846	561907289	/nfs/dbraw/zinc/90/72/89/561907289.db2.gz	ADVVXHXQMQZZSA-YTFOTSKYSA-N	-2	3	605.602	-5.066	1	0		KAAFHL
CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)C)C(C)C	ZINC000028227869	561908435	/nfs/dbraw/zinc/90/84/35/561908435.db2.gz	OKFAJXXDMHOMRX-YPZLOKHQSA-N	-2	3	735.836	-1.261	1	0		KAAFHL
NC(=O)C[C@H](NC(=O)[C@@H](CP(=O)([O-])[O-])NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)C(N)=O	ZINC000028231774	561909186	/nfs/dbraw/zinc/90/91/86/561909186.db2.gz	HUKQNJUXEKDZMX-GBESFXJTSA-N	-2	3	550.509	-1.894	1	0		KAAFHL
NC(=O)C[C@H](NC(=O)[C@H](CP(=O)([O-])[O-])NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)C(N)=O	ZINC000028231779	561909215	/nfs/dbraw/zinc/90/92/15/561909215.db2.gz	HUKQNJUXEKDZMX-FHWLQOOXSA-N	-2	3	550.509	-1.894	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCc1nn[n-]n1)C(=O)N[C@@H](CCc1nn[n-]n1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000028232327	561909367	/nfs/dbraw/zinc/90/93/67/561909367.db2.gz	ANUDJSQDCDZIKY-XHVFSLISSA-N	-3	3	683.775	-1.426	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCc1nnn[n-]1)C(=O)N[C@@H](CCc1nn[n-]n1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000028232327	561909366	/nfs/dbraw/zinc/90/93/66/561909366.db2.gz	ANUDJSQDCDZIKY-XHVFSLISSA-N	-3	3	683.775	-1.426	1	0		KAAFHL
NC(=O)C[C@H](NC(=O)C(NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)C(F)(F)P(=O)([O-])[O-])C(N)=O	ZINC000028238898	561910260	/nfs/dbraw/zinc/91/02/60/561910260.db2.gz	YKNIDZKILPGMPC-JENIJYKNSA-N	-2	3	586.489	-1.302	1	0		KAAFHL
NC(=O)C[C@H](NC(=O)C(NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)C(F)(F)P(=O)([O-])[O-])C(N)=O	ZINC000028238904	561910255	/nfs/dbraw/zinc/91/02/55/561910255.db2.gz	YKNIDZKILPGMPC-LNLFQRSKSA-N	-2	3	586.489	-1.302	1	0		KAAFHL
CC(C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000028867901	561973647	/nfs/dbraw/zinc/97/36/47/561973647.db2.gz	BMDSFVDSVBFWQX-FVLCUVFVSA-N	-2	3	612.644	-1.211	1	0		KAAFHL
CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2cc(=O)[n-]c(=O)[nH]2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O	ZINC000028874572	561975190	/nfs/dbraw/zinc/97/51/90/561975190.db2.gz	UEFMLFCWBYJNEG-GSBAXPKDSA-N	-2	3	536.494	-2.421	1	0		KAAFHL
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NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])c1	ZINC000029234897	562009513	/nfs/dbraw/zinc/00/95/13/562009513.db2.gz	NIOHYKBDYABMQO-UHFFFAOYSA-N	-4	3	547.543	-2.483	1	0		KAAFHL
NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])c(Br)c1	ZINC000029245573	562010779	/nfs/dbraw/zinc/01/07/79/562010779.db2.gz	XWWOZWMZWMFCLV-UHFFFAOYSA-N	-4	3	626.439	-1.721	1	0		KAAFHL
NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000029246265	562010678	/nfs/dbraw/zinc/01/06/78/562010678.db2.gz	XLUJNNWFCWZEFT-UHFFFAOYSA-N	-4	3	547.543	-2.483	1	0		KAAFHL
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NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])cc1	ZINC000029250726	562011263	/nfs/dbraw/zinc/01/12/63/562011263.db2.gz	WIYSUXBFHUQGRS-UHFFFAOYSA-N	-4	3	562.554	-2.378	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000029310609	562011906	/nfs/dbraw/zinc/01/19/06/562011906.db2.gz	PKANLQKSDGNFQQ-RRVBONQYSA-N	-3	3	722.793	-1.513	1	0		KAAFHL
C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000029312046	562012035	/nfs/dbraw/zinc/01/20/35/562012035.db2.gz	KKMHPWWFAXATOL-BBTOTYJMSA-N	-3	3	657.677	-1.457	1	0		KAAFHL
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Nc1nc2c([n-]c(=O)n2[C@@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000032840986	574414082	/nfs/dbraw/zinc/41/40/82/574414082.db2.gz	BUZOGVVQWCXXDP-LMVFSUKVSA-N	-5	3	523.181	-2.013	1	0	endogenous,in-man	KAAFHL
NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)[O-])CC(=O)[O-])c1	ZINC000034717922	562040114	/nfs/dbraw/zinc/04/01/14/562040114.db2.gz	WUXVVCVUHCWYDL-UHFFFAOYSA-N	-3	3	701.737	-2.282	1	0		KAAFHL
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Nc1nc2c([nH]c(=O)n2[C@@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[n-]1	ZINC000040165385	574414630	/nfs/dbraw/zinc/41/46/30/574414630.db2.gz	BUZOGVVQWCXXDP-YUPRTTJUSA-N	-5	3	523.181	-2.013	1	0	endogenous,in-man	KAAFHL
Nc1nc2c([n-]c(=O)n2[C@@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000040165385	574414629	/nfs/dbraw/zinc/41/46/29/574414629.db2.gz	BUZOGVVQWCXXDP-YUPRTTJUSA-N	-5	3	523.181	-2.013	1	0	endogenous,in-man	KAAFHL
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[n-]1	ZINC000040165387	574414638	/nfs/dbraw/zinc/41/46/38/574414638.db2.gz	BUZOGVVQWCXXDP-VAYJURFESA-N	-5	3	523.181	-2.013	1	0	endogenous,in-man	KAAFHL
Nc1nc2c([n-]c(=O)n2[C@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000040165387	574414637	/nfs/dbraw/zinc/41/46/37/574414637.db2.gz	BUZOGVVQWCXXDP-VAYJURFESA-N	-5	3	523.181	-2.013	1	0	endogenous,in-man	KAAFHL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=S)[n-]1	ZINC000040938442	562085456	/nfs/dbraw/zinc/08/54/56/562085456.db2.gz	KHYOUGAATNYCAZ-CCXZUQQUSA-N	-5	3	500.208	-1.132	1	0		KAAFHL
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CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@H](CCC(=O)N[C@@H](CC(=O)[O-])C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000049637616	562667542	/nfs/dbraw/zinc/66/75/42/562667542.db2.gz	AOQRIDHJFHHDOK-UFYUIRFASA-N	-3	3	702.719	-4.371	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000049654556	562668107	/nfs/dbraw/zinc/66/81/07/562668107.db2.gz	FZIIDEKUVJETBJ-BQULAQKPSA-N	-3	3	702.719	-4.371	1	0		KAAFHL
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO[P@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1I	ZINC000049678562	562668558	/nfs/dbraw/zinc/66/85/58/562668558.db2.gz	AVZZQPCQWAZPGG-UAKXSSHOSA-N	-4	3	564.065	-1.310	1	0		KAAFHL
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)[O-]	ZINC000049679424	562668859	/nfs/dbraw/zinc/66/88/59/562668859.db2.gz	FQYJXCYGBNQQOD-SMXCXOSKSA-N	-2	3	548.619	-2.882	1	0		KAAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)[O-]	ZINC000049679886	562669030	/nfs/dbraw/zinc/66/90/30/562669030.db2.gz	RAFXPIABHGMUPM-XPIIOQNOSA-N	-2	3	619.698	-3.248	1	0		KAAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)[O-]	ZINC000049680145	562669100	/nfs/dbraw/zinc/66/91/00/562669100.db2.gz	LMNCZVDPDRQRKJ-BVRLQDJESA-N	-2	3	654.743	-1.565	1	0		KAAFHL
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)[O-]	ZINC000049708693	562671022	/nfs/dbraw/zinc/67/10/22/562671022.db2.gz	ZIMWKPHXTCJFQK-NTIKPUAMSA-N	-2	3	562.646	-2.492	1	0		KAAFHL
CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000049735192	562673413	/nfs/dbraw/zinc/67/34/13/562673413.db2.gz	VYJDUUFAIWLHDU-MRMCGTTGSA-N	-4	3	703.703	-3.773	1	0		KAAFHL
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NC[C@@H]1O[C@H](O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c3nc(N)[nH]c4=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000299834418	562886446	/nfs/dbraw/zinc/88/64/46/562886446.db2.gz	JALIVUIIJSSMML-JGQUBWHWSA-N	-2	3	604.359	-4.250	1	0		KAAFHL
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