smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1	ZINC000000001368	574410919	/nfs/dbraw/zinc/41/09/19/574410919.db2.gz	XHCADAYNFIFUHF-DJIJKHNZSA-N	-1	0	340.284	-1.323	50	0	aggregator,endogenous,in-man	EAAARM
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000001532551	374824364	/nfs/dbraw/zinc/82/43/64/374824364.db2.gz	GRSZFWQUAKGDAV-DEGSGYPDSA-N	-1	0	348.208	-2.152	50	0	in-vitro	EAAARM
NC(=[NH2+])NCCC[C@H](NC(=O)Cc1n[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000001747590	374825411	/nfs/dbraw/zinc/82/54/11/374825411.db2.gz	ITQYDTLSWJXDKT-YFKPBYRVSA-N	-1	0	327.301	-3.167	50	0		EAAARM
NC(=[NH2+])NCCC[C@@H](NC(=O)Cc1n[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000001747592	415155984	/nfs/dbraw/zinc/15/59/84/415155984.db2.gz	ITQYDTLSWJXDKT-RXMQYKEDSA-N	-1	0	327.301	-3.167	50	0		EAAARM
O=C([O-])CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000001782261	583379688	/nfs/dbraw/zinc/37/96/88/583379688.db2.gz	QMTQDSJWWLCMNM-LEGDSPTNSA-N	-1	0	339.308	-1.676	50	0		EAAARM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1	ZINC000002116497	374983244	/nfs/dbraw/zinc/98/32/44/374983244.db2.gz	XUTQHTOXGKVJPN-XNCJUZBTSA-N	-1	0	328.379	-1.117	50	0		EAAARM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@H]2SC1	ZINC000002809614	303111511	/nfs/dbraw/zinc/11/15/11/303111511.db2.gz	XUTQHTOXGKVJPN-YLWLKBPMSA-N	-1	0	328.379	-1.117	50	0		EAAARM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@@H]2SC1	ZINC000002809615	375219906	/nfs/dbraw/zinc/21/99/06/375219906.db2.gz	XUTQHTOXGKVJPN-XRGYYRRGSA-N	-1	0	328.379	-1.117	50	0		EAAARM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1	ZINC000002809616	303111427	/nfs/dbraw/zinc/11/14/27/303111427.db2.gz	XUTQHTOXGKVJPN-SVGQVSJJSA-N	-1	0	328.379	-1.117	50	0		EAAARM
Cn1c(N)c(C(=O)CSc2n[nH]c(=O)[n-]c2=O)c(=O)n(C)c1=O	ZINC000003264344	375223209	/nfs/dbraw/zinc/22/32/09/375223209.db2.gz	HJQKTWNMSMFALY-UHFFFAOYSA-N	-1	0	340.321	-2.587	50	0		EAAARM
[NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000003872731	210082582	/nfs/dbraw/zinc/08/25/82/210082582.db2.gz	HYHSBSXUHZOYLX-WDSKDSINSA-N	-1	0	336.326	-1.721	50	0	endogenous,in-man	EAAARM
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000004095501	374239904	/nfs/dbraw/zinc/23/99/04/374239904.db2.gz	ZOOGRGPOEVQQDX-UUOKFMHZSA-N	-1	0	345.208	-1.524	50	0	endogenous,in-man	EAAARM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)[O-])[C@@H](O)[C@H]1O	ZINC000004096224	210118353	/nfs/dbraw/zinc/11/83/53/210118353.db2.gz	LDEMREUBLBGZBO-KQYNXXCUSA-N	-1	0	346.240	-1.897	50	0	in-vitro	EAAARM
O=C([O-])/C=C/c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004096644	304023664	/nfs/dbraw/zinc/02/36/64/304023664.db2.gz	GVRIYIMNJGULCZ-ZMKUSUEASA-N	-1	0	326.301	-1.037	50	0	biogenic,in-vitro	EAAARM
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1	ZINC000004228273	210147963	/nfs/dbraw/zinc/14/79/63/210147963.db2.gz	DAYLJWODMCOQEW-TURQNECASA-O	-1	0	335.229	-2.199	50	0	endogenous,in-man	EAAARM
CSCC[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]	ZINC000004530269	374686695	/nfs/dbraw/zinc/68/66/95/374686695.db2.gz	IJIGIXPOPAELGH-XDQCBXAXSA-N	-1	0	327.355	-3.255	50	0		EAAARM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004530274	210214560	/nfs/dbraw/zinc/21/45/60/210214560.db2.gz	OTXTVZCNOLCXPB-ZOLYEBIHSA-N	-1	0	343.332	-2.766	50	0		EAAARM
O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1O	ZINC000004533542	210214463	/nfs/dbraw/zinc/21/44/63/210214463.db2.gz	DMJWGQPYNRPLGA-HUEBKHCJSA-N	-1	0	330.193	-1.106	50	0		EAAARM
O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O	ZINC000004533545	210215158	/nfs/dbraw/zinc/21/51/58/210215158.db2.gz	DMJWGQPYNRPLGA-DEGSGYPDSA-N	-1	0	330.193	-1.106	50	0		EAAARM
CSCC[C@H](NC=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000004899576	210316615	/nfs/dbraw/zinc/31/66/15/210316615.db2.gz	FRPHJRVMOFQLPK-CIUDSAMLSA-N	-1	0	335.382	-2.080	50	0		EAAARM
CC(=O)Nc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000005197198	374243985	/nfs/dbraw/zinc/24/39/85/374243985.db2.gz	IPROLSVTVHAQLE-BYNIDDHOSA-N	-1	0	327.289	-1.084	50	0	endogenous,world	EAAARM
CC1(C)O[C@@H]2[C@H](O1)[C@H](CS(C)(=O)=O)O[C@@H]2n1ncc(=O)[n-]c1=O	ZINC000006015234	374621766	/nfs/dbraw/zinc/62/17/66/374621766.db2.gz	WJOLFGCXPCLESC-ZQNVIIHSSA-N	-1	0	347.349	-1.606	50	0		EAAARM
Cc1cc(=O)n2nc(CC(=O)N[C@@H]3CCS(=O)(=O)C3)[n-]c2n1	ZINC000009305610	211062991	/nfs/dbraw/zinc/06/29/91/211062991.db2.gz	OWGNSTKUXSJBFW-MRVPVSSYSA-N	-1	0	325.350	-1.428	50	0		EAAARM
Cc1cc(=O)n2nc(CC(=O)N[C@H]3CCS(=O)(=O)C3)[n-]c2n1	ZINC000009305612	375251547	/nfs/dbraw/zinc/25/15/47/375251547.db2.gz	OWGNSTKUXSJBFW-QMMMGPOBSA-N	-1	0	325.350	-1.428	50	0		EAAARM
O=C([O-])CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000011582480	583419122	/nfs/dbraw/zinc/41/91/22/583419122.db2.gz	QMTQDSJWWLCMNM-FAYBLGNRSA-N	-1	0	339.308	-1.676	50	0		EAAARM
COC(=O)CNc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[n-]c1=O	ZINC000011691708	583419156	/nfs/dbraw/zinc/41/91/56/583419156.db2.gz	ZIULUDYMNACLRH-UHTZMRCNSA-N	-1	0	348.337	-2.503	50	0		EAAARM
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@@H]3[C@@H]2O)c(=O)[nH]1	ZINC000012501894	211393894	/nfs/dbraw/zinc/39/38/94/211393894.db2.gz	ZOOGRGPOEVQQDX-GFRUICAKSA-N	-1	0	345.208	-1.524	50	0		EAAARM
O=C([O-])CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000012656099	583420929	/nfs/dbraw/zinc/42/09/29/583420929.db2.gz	QMTQDSJWWLCMNM-ZRFIDHNTSA-N	-1	0	339.308	-1.676	50	0		EAAARM
COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000013514036	211569164	/nfs/dbraw/zinc/56/91/64/211569164.db2.gz	JYFOSWJYZIVJPO-YGEZULPYSA-N	-1	0	330.289	-1.428	50	0	in-vitro	EAAARM
CC(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000013522300	374574241	/nfs/dbraw/zinc/57/42/41/374574241.db2.gz	FVRWSIPJNWXCEO-YUMQZZPRSA-N	-1	0	349.365	-1.856	50	0	in-vitro	EAAARM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]3O[P@@](=O)([O-])O[C@H]23)c(=O)[nH]1	ZINC000013538962	374255915	/nfs/dbraw/zinc/25/59/15/374255915.db2.gz	UASRYODFRYWBRC-GFRUICAKSA-N	-1	0	345.208	-1.524	50	0		EAAARM
CC1(C)O[C@H]2[C@H](n3ncc(=O)[n-]c3=O)O[C@@H](CS(C)(=O)=O)[C@H]2O1	ZINC000013551005	374284446	/nfs/dbraw/zinc/28/44/46/374284446.db2.gz	WJOLFGCXPCLESC-JZKKDOLYSA-N	-1	0	347.349	-1.606	50	0		EAAARM
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000016969369	374259374	/nfs/dbraw/zinc/25/93/74/374259374.db2.gz	GRSZFWQUAKGDAV-CMEPRQAFSA-N	-1	0	348.208	-2.152	50	0	in-vitro	EAAARM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000017610743	374731767	/nfs/dbraw/zinc/73/17/67/374731767.db2.gz	GWIWQYBELWODMD-FJFJXFQQSA-N	-1	0	347.224	-2.501	50	0		EAAARM
Cc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[n-]c1=O	ZINC000018202801	211990375	/nfs/dbraw/zinc/99/03/75/211990375.db2.gz	ODYQRGPUVPUJSJ-UHFFFAOYSA-N	-1	0	338.349	-1.160	50	0		EAAARM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000025663149	304171531	/nfs/dbraw/zinc/17/15/31/304171531.db2.gz	OTXTVZCNOLCXPB-KIJLLGNVSA-N	-1	0	343.332	-2.766	50	0		EAAARM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000025663154	202134728	/nfs/dbraw/zinc/13/47/28/202134728.db2.gz	OTXTVZCNOLCXPB-OBPIAQAESA-N	-1	0	343.332	-2.766	50	0		EAAARM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000025663160	374674110	/nfs/dbraw/zinc/67/41/10/374674110.db2.gz	OTXTVZCNOLCXPB-JZRPKSSGSA-N	-1	0	343.332	-2.766	50	0		EAAARM
O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000025757703	375158172	/nfs/dbraw/zinc/15/81/72/375158172.db2.gz	DMJWGQPYNRPLGA-WDHZHIADSA-N	-1	0	330.193	-1.106	50	0		EAAARM
O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O	ZINC000025757707	375158955	/nfs/dbraw/zinc/15/89/55/375158955.db2.gz	DMJWGQPYNRPLGA-CMEPRQAFSA-N	-1	0	330.193	-1.106	50	0		EAAARM
O=c1[nH]c2c(ncn2[C@H]2O[C@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000025757988	374493076	/nfs/dbraw/zinc/49/30/76/374493076.db2.gz	AAUQFLOPCIXUSK-PXMDKTAGSA-N	-1	0	346.192	-1.401	50	0		EAAARM
O=c1[nH]c2c(ncn2[C@H]2O[C@H]3CO[P@@](=O)([O-])O[C@H]3[C@@H]2O)c(=O)[nH]1	ZINC000025757992	374493660	/nfs/dbraw/zinc/49/36/60/374493660.db2.gz	AAUQFLOPCIXUSK-HJGQOHIQSA-N	-1	0	346.192	-1.401	50	0		EAAARM
O=c1[nH]c2c(ncn2[C@H]2O[C@H]3CO[P@](=O)([O-])O[C@@H]3[C@H]2O)c(=O)[nH]1	ZINC000025757995	374263094	/nfs/dbraw/zinc/26/30/94/374263094.db2.gz	AAUQFLOPCIXUSK-HFXAWCPLSA-N	-1	0	346.192	-1.813	50	0		EAAARM
O=c1[nH]c2c(ncn2[C@H]2O[C@H]3CO[P@@](=O)([O-])O[C@@H]3[C@@H]2O)c(=O)[nH]1	ZINC000025757999	541326191	/nfs/dbraw/zinc/32/61/91/541326191.db2.gz	AAUQFLOPCIXUSK-GIMIYPNGSA-N	-1	0	346.192	-1.813	50	0		EAAARM
Nc1nc2c(ncn2[C@@H]2O[C@H](C[P@@](=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000028757533	375159275	/nfs/dbraw/zinc/15/92/75/375159275.db2.gz	WXQSIZSBZUXYQW-GFRUICAKSA-N	-1	0	347.224	-2.501	50	0		EAAARM
CC(=O)SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000031350707	212731811	/nfs/dbraw/zinc/73/18/11/212731811.db2.gz	FVRWSIPJNWXCEO-HTQZYQBOSA-N	-1	0	349.365	-1.856	50	0	in-vitro	EAAARM
CC(=O)SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000031350710	568415515	/nfs/dbraw/zinc/41/55/15/568415515.db2.gz	FVRWSIPJNWXCEO-SFYZADRCSA-N	-1	0	349.365	-1.856	50	0	in-vitro	EAAARM
CC(=O)SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000031350713	212731749	/nfs/dbraw/zinc/73/17/49/212731749.db2.gz	FVRWSIPJNWXCEO-JGVFFNPUSA-N	-1	0	349.365	-1.856	50	0	in-vitro	EAAARM
CN(CC(=O)[O-])S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C	ZINC000032917489	374266865	/nfs/dbraw/zinc/26/68/65/374266865.db2.gz	PNUVYRXYVAFPPG-UHFFFAOYSA-N	-1	0	341.345	-1.058	50	0		EAAARM
Cn1c(S(=O)(=O)CCC(=O)[O-])nc2c1n(C)c(=O)n(C)c2=O	ZINC000033274144	374267418	/nfs/dbraw/zinc/26/74/18/374267418.db2.gz	GFTCBKRZLPZPGT-UHFFFAOYSA-N	-1	0	330.322	-1.781	50	0		EAAARM
CCn1c(S(=O)(=O)CCC(=O)[O-])nc2c1n(C)c(=O)n(C)c2=O	ZINC000033274168	202255247	/nfs/dbraw/zinc/25/52/47/202255247.db2.gz	UZJCWGQTSKLSPO-UHFFFAOYSA-N	-1	0	344.349	-1.298	50	0		EAAARM
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@@H]3[C@H]2O)c(=O)[nH]1	ZINC000033494013	374267479	/nfs/dbraw/zinc/26/74/79/374267479.db2.gz	ZOOGRGPOEVQQDX-FJFJXFQQSA-N	-1	0	345.208	-1.524	50	0		EAAARM
Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000036693373	213109687	/nfs/dbraw/zinc/10/96/87/213109687.db2.gz	XTDNMRIPLVVZFL-ZETCQYMHSA-N	-1	0	348.319	-1.124	50	0		EAAARM
Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1[C@H](CCC(N)=O)C(=O)[O-]	ZINC000036693375	213109718	/nfs/dbraw/zinc/10/97/18/213109718.db2.gz	XTDNMRIPLVVZFL-SSDOTTSWSA-N	-1	0	348.319	-1.124	50	0		EAAARM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNC(CO)(CO)CO)C2=O)cc1	ZINC000038163069	375227374	/nfs/dbraw/zinc/22/73/74/375227374.db2.gz	WMKQCGJZACXPHH-WUXMJOGZSA-N	-1	0	349.343	-1.233	50	0		EAAARM
Cn1c2ncn(CCC(=O)[N-]S(C)(=O)=O)c2c(=O)n(C)c1=O	ZINC000040543883	213345878	/nfs/dbraw/zinc/34/58/78/213345878.db2.gz	ZFTUNTUZHSVTFU-UHFFFAOYSA-N	-1	0	329.338	-2.100	50	0		EAAARM
CN(CC(=O)[O-])S(=O)(=O)c1ccc2[nH]c(=O)n(C)c(=O)c2c1	ZINC000040546300	202452794	/nfs/dbraw/zinc/45/27/94/202452794.db2.gz	CZMISJUCDJUGJK-UHFFFAOYSA-N	-1	0	327.318	-1.068	50	0		EAAARM
C[C@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)[O-]	ZINC000040546302	213345480	/nfs/dbraw/zinc/34/54/80/213345480.db2.gz	FYLZOACXBMZOBR-ZETCQYMHSA-N	-1	0	341.345	-1.011	50	0		EAAARM
C[C@@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)[O-]	ZINC000040546304	213345515	/nfs/dbraw/zinc/34/55/15/213345515.db2.gz	FYLZOACXBMZOBR-SSDOTTSWSA-N	-1	0	341.345	-1.011	50	0		EAAARM
Cn1c2ccc(S(=O)(=O)NCC(=O)[O-])cc2c(=O)n(C)c1=O	ZINC000040546334	213345594	/nfs/dbraw/zinc/34/55/94/213345594.db2.gz	XGHMMYTYCYEDEM-UHFFFAOYSA-N	-1	0	327.318	-1.400	50	0		EAAARM
C[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)n(C)c(=O)c2c1)C(=O)[O-]	ZINC000040546440	374274812	/nfs/dbraw/zinc/27/48/12/374274812.db2.gz	AMYNGWIYXAKYNL-LURJTMIESA-N	-1	0	327.318	-1.022	50	0		EAAARM
C[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)n(C)c(=O)c2c1)C(=O)[O-]	ZINC000040546442	213346077	/nfs/dbraw/zinc/34/60/77/213346077.db2.gz	AMYNGWIYXAKYNL-ZCFIWIBFSA-N	-1	0	327.318	-1.022	50	0		EAAARM
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)Cn2[n-]c(=O)ccc2=O)C1	ZINC000048353627	414902807	/nfs/dbraw/zinc/90/28/07/414902807.db2.gz	HNIIKSOGXCJCOT-JTQLQIEISA-N	-1	0	344.393	-1.263	50	0		EAAARM
CS(=O)(=O)NC[C@H]1CCCN(C(=O)Cn2[n-]c(=O)ccc2=O)C1	ZINC000048353628	414903319	/nfs/dbraw/zinc/90/33/19/414903319.db2.gz	HNIIKSOGXCJCOT-SNVBAGLBSA-N	-1	0	344.393	-1.263	50	0		EAAARM
Nc1nc2c(ncn2[C@@H]2O[C@H](C[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000048998412	374287704	/nfs/dbraw/zinc/28/77/04/374287704.db2.gz	WXQSIZSBZUXYQW-UUOKFMHZSA-N	-1	0	347.224	-2.501	50	0		EAAARM
O=C([O-])CNC(=O)CNC(=O)Cn1nc2c(cc1=O)CCCCC2	ZINC000049549172	214017847	/nfs/dbraw/zinc/01/78/47/214017847.db2.gz	OLMFJCQXBLDYKT-UHFFFAOYSA-N	-1	0	336.348	-1.171	50	0		EAAARM
CN1CC(=O)N2CCN(C(=O)Cn3[n-]c(=O)ccc3=O)C[C@@H]2C1=O	ZINC000065371251	289864618	/nfs/dbraw/zinc/86/46/18/289864618.db2.gz	HALNIUWWIKCLGT-SECBINFHSA-N	-1	0	335.320	-2.952	50	0		EAAARM
CN1CC(=O)N2CCN(C(=O)Cn3[n-]c(=O)ccc3=O)C[C@H]2C1=O	ZINC000065371252	374300586	/nfs/dbraw/zinc/30/05/86/374300586.db2.gz	HALNIUWWIKCLGT-VIFPVBQESA-N	-1	0	335.320	-2.952	50	0		EAAARM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]3O[P@](=O)([O-])O[C@@H]23)c(=O)[nH]1	ZINC000066155306	374302331	/nfs/dbraw/zinc/30/23/31/374302331.db2.gz	UASRYODFRYWBRC-FTWQFJAYSA-N	-1	0	345.208	-1.524	50	0		EAAARM
O=C([O-])CNC(=O)CNC(=O)Cn1nc2c(cc1=O)CSCC2	ZINC000071282727	203090281	/nfs/dbraw/zinc/09/02/81/203090281.db2.gz	KOLXBURKHODZLH-UHFFFAOYSA-N	-1	0	340.361	-1.650	50	0		EAAARM
CC(C)(C)CN1CCNC(=O)[C@@H]1CC(=O)NCCc1n[nH]c(=O)[n-]1	ZINC000072167039	216056825	/nfs/dbraw/zinc/05/68/25/216056825.db2.gz	WKNGSBREPAZUPK-JTQLQIEISA-N	-1	0	338.412	-1.007	50	0		EAAARM
CC(C)(C)CN1CCNC(=O)[C@H]1CC(=O)NCCc1n[nH]c(=O)[n-]1	ZINC000072167040	203178868	/nfs/dbraw/zinc/17/88/68/203178868.db2.gz	WKNGSBREPAZUPK-SNVBAGLBSA-N	-1	0	338.412	-1.007	50	0		EAAARM
Cn1c(=O)c2ccc(C(=O)NCCc3n[nH]c(=O)[n-]3)nc2n(C)c1=O	ZINC000072306739	374267732	/nfs/dbraw/zinc/26/77/32/374267732.db2.gz	CUEXWUFFANZQDJ-UHFFFAOYSA-N	-1	0	345.319	-1.984	50	0		EAAARM
O=C([O-])CN1CCN(C(=O)N2CCOCC2)[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000072423579	304067797	/nfs/dbraw/zinc/06/77/97/304067797.db2.gz	NEVJYDCSGWFOET-WDEREUQCSA-N	-1	0	347.393	-1.694	50	0		EAAARM
Nc1nc(N2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)cc(N2CCOCC2)n1	ZINC000072432315	671908661	/nfs/dbraw/zinc/90/86/61/671908661.db2.gz	QLARYULSTYEWFI-BJOHPYRUSA-N	-1	0	348.363	-1.468	50	0		EAAARM
CCN1C[C@@]2(C(=O)[O-])CN(S(=O)(=O)N3CCOCC3)C[C@H]2C1=O	ZINC000072447401	203225409	/nfs/dbraw/zinc/22/54/09/203225409.db2.gz	MUZAKKPHFPNBID-GXFFZTMASA-N	-1	0	347.393	-1.572	50	0		EAAARM
CCc1nc2c(c(NCc3n[nH]c(=O)[n-]3)n1)CCN(C(=O)CO)CC2	ZINC000072469021	216249106	/nfs/dbraw/zinc/24/91/06/216249106.db2.gz	XFQNVVLLTYOMNG-UHFFFAOYSA-N	-1	0	347.379	-1.018	50	0		EAAARM
CCn1cc(S(=O)(=O)N2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)cn1	ZINC000072469054	216248992	/nfs/dbraw/zinc/24/89/92/216248992.db2.gz	PWWQAPGZXLGSKJ-JOYOIKCWSA-N	-1	0	328.350	-1.276	50	0		EAAARM
Cc1nn(C)cc1S(=O)(=O)N1C[C@H]2C(=O)NC[C@@]2(C(=O)[O-])C1	ZINC000072476762	216254841	/nfs/dbraw/zinc/25/48/41/216254841.db2.gz	CVINDSAMWXORKJ-QPUJVOFHSA-N	-1	0	328.350	-1.450	50	0		EAAARM
CC(C)NC(=O)CCN1CCN(CC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000077321036	563968913	/nfs/dbraw/zinc/96/89/13/563968913.db2.gz	SAASZBMIFPDQHM-NWDGAFQWSA-N	-1	0	347.437	-1.231	50	0		EAAARM
CN(C)C(=O)CN1CCN(CCC(=O)[O-])[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077357354	563969170	/nfs/dbraw/zinc/96/91/70/563969170.db2.gz	DXNIREBEOJSYBA-WDEREUQCSA-N	-1	0	333.410	-1.668	50	0		EAAARM
Cn1cc(C(=O)N2CCN(CC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cn1	ZINC000077406109	203386478	/nfs/dbraw/zinc/38/64/78/203386478.db2.gz	IDUPMJNEOPOBPB-MNOVXSKESA-N	-1	0	342.377	-1.572	50	0		EAAARM
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@@H]2O)c(=O)[nH]1	ZINC000088465990	374333326	/nfs/dbraw/zinc/33/33/26/374333326.db2.gz	ZOOGRGPOEVQQDX-FTWQFJAYSA-N	-1	0	345.208	-1.524	50	0		EAAARM
CS(=O)(=O)N1CCN(CCC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000091321911	295522358	/nfs/dbraw/zinc/52/23/58/295522358.db2.gz	ZWZCDFDRHHDTQI-BDAKNGLRSA-N	-1	0	326.396	-1.796	50	0		EAAARM
O=C(NCc1nnn[n-]1)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1	ZINC000091817642	218070027	/nfs/dbraw/zinc/07/00/27/218070027.db2.gz	GUXHODNLRVOGHF-LLVKDONJSA-N	-1	0	337.384	-1.613	50	0		EAAARM
O=C(NCc1nnn[n-]1)[C@H]1CCC(=O)N(CCN2CCOCC2)C1	ZINC000091817644	218069908	/nfs/dbraw/zinc/06/99/08/218069908.db2.gz	GUXHODNLRVOGHF-NSHDSACASA-N	-1	0	337.384	-1.613	50	0		EAAARM
O=C([O-])[C@@H]1CC(=O)NC12CCN(C(=O)CN1CCOCC1)CC2	ZINC000092099124	218119109	/nfs/dbraw/zinc/11/91/09/218119109.db2.gz	KKKCALMKGBFNGR-NSHDSACASA-N	-1	0	325.365	-1.100	50	0		EAAARM
O=C([O-])[C@H]1CC(=O)NC12CCN(C(=O)CN1CCOCC1)CC2	ZINC000092099125	218119880	/nfs/dbraw/zinc/11/98/80/218119880.db2.gz	KKKCALMKGBFNGR-LLVKDONJSA-N	-1	0	325.365	-1.100	50	0		EAAARM
CN1C(=O)C[C@H](C(=O)[O-])C12CCN(C(=O)CCn1cnnn1)CC2	ZINC000095378203	218311768	/nfs/dbraw/zinc/31/17/68/218311768.db2.gz	BMORYOJLSDNOHH-SNVBAGLBSA-N	-1	0	336.352	-1.013	50	0		EAAARM
CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(C(=O)CCn1cnnn1)CC2	ZINC000095378204	218311197	/nfs/dbraw/zinc/31/11/97/218311197.db2.gz	BMORYOJLSDNOHH-JTQLQIEISA-N	-1	0	336.352	-1.013	50	0		EAAARM
Cc1n[nH]c(C)c1[C@H](NC(=O)c1cc(=O)n(C)c(=O)n1C)C(=O)[O-]	ZINC000095530237	302521945	/nfs/dbraw/zinc/52/19/45/302521945.db2.gz	LCRNBCMPUYWFEI-NSHDSACASA-N	-1	0	335.320	-1.020	50	0		EAAARM
Cc1n[nH]c(C)c1[C@@H](NC(=O)c1cc(=O)n(C)c(=O)n1C)C(=O)[O-]	ZINC000095530238	374340693	/nfs/dbraw/zinc/34/06/93/374340693.db2.gz	LCRNBCMPUYWFEI-LLVKDONJSA-N	-1	0	335.320	-1.020	50	0		EAAARM
CCS(=O)(=O)N1C[C@@H]2CN(Cc3nncn3C)C[C@]2(C(=O)[O-])C1	ZINC000096130443	670696727	/nfs/dbraw/zinc/69/67/27/670696727.db2.gz	OXQDCSDWYZNDHP-GWCFXTLKSA-N	-1	0	343.409	-1.017	50	0		EAAARM
Cc1nc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)n(C)n1	ZINC000096149292	374341280	/nfs/dbraw/zinc/34/12/80/374341280.db2.gz	NMPWDXSJIQQIRC-ZWNOBZJWSA-N	-1	0	343.409	-1.098	50	0		EAAARM
O=C(Cc1nnn[n-]1)N1CCN(Cc2nc(C3CC3)no2)C[C@@H](O)C1	ZINC000097360052	219014551	/nfs/dbraw/zinc/01/45/51/219014551.db2.gz	WYJLOMKDOVFMSQ-SNVBAGLBSA-N	-1	0	348.367	-1.292	50	0		EAAARM
O=C(Cc1nnn[n-]1)N1CCN(Cc2nc(C3CC3)no2)C[C@H](O)C1	ZINC000097360053	374343769	/nfs/dbraw/zinc/34/37/69/374343769.db2.gz	WYJLOMKDOVFMSQ-JTQLQIEISA-N	-1	0	348.367	-1.292	50	0		EAAARM
NC(=O)c1cncc(N2CCN(C(=O)c3cc(=O)[n-]o3)C[C@@H](O)C2)n1	ZINC000097744969	219053498	/nfs/dbraw/zinc/05/34/98/219053498.db2.gz	VJMWDTRMTBOPFT-QMMMGPOBSA-N	-1	0	348.319	-1.408	50	0		EAAARM
NC(=O)c1cncc(N2CCN(C(=O)c3cc(=O)[n-]o3)C[C@H](O)C2)n1	ZINC000097744971	303350928	/nfs/dbraw/zinc/35/09/28/303350928.db2.gz	VJMWDTRMTBOPFT-MRVPVSSYSA-N	-1	0	348.319	-1.408	50	0		EAAARM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000100727895	375159391	/nfs/dbraw/zinc/15/93/91/375159391.db2.gz	GWIWQYBELWODMD-UUOKFMHZSA-N	-1	0	347.224	-2.501	50	0		EAAARM
CS(=O)(=O)c1ccc(NC(=O)c2c([O-])[nH]c(=O)[nH]c2=O)cn1	ZINC000100738983	219104927	/nfs/dbraw/zinc/10/49/27/219104927.db2.gz	ORGBPPDXSWGBCI-UHFFFAOYSA-N	-1	0	326.290	-1.594	50	0		EAAARM
Cc1cc(=O)n2nc(CC(=O)N[C@@H]3CCS(=O)(=O)C3)[n-]c2n1	ZINC000102729937	219225568	/nfs/dbraw/zinc/22/55/68/219225568.db2.gz	OIDIVUKYZSKFPL-MRVPVSSYSA-N	-1	0	325.350	-1.016	50	0		EAAARM
Cc1cc(=O)n2nc(CC(=O)N[C@H]3CCS(=O)(=O)C3)[n-]c2n1	ZINC000102729939	219225189	/nfs/dbraw/zinc/22/51/89/219225189.db2.gz	OIDIVUKYZSKFPL-QMMMGPOBSA-N	-1	0	325.350	-1.016	50	0		EAAARM
CSCC[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)[O-]	ZINC000216218433	241175390	/nfs/dbraw/zinc/17/53/90/241175390.db2.gz	IJIGIXPOPAELGH-OFPUPOEVSA-N	-1	0	327.355	-3.255	50	0		EAAARM
CSCC[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)[O-]	ZINC000216218480	241175036	/nfs/dbraw/zinc/17/50/36/241175036.db2.gz	IJIGIXPOPAELGH-KVEIKIFDSA-N	-1	0	327.355	-3.255	50	0		EAAARM
CSCC[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)[O-]	ZINC000216218529	241175581	/nfs/dbraw/zinc/17/55/81/241175581.db2.gz	IJIGIXPOPAELGH-OAHBRNHXSA-N	-1	0	327.355	-3.255	50	0		EAAARM
CC1(C)C(=O)NC(=O)N1CC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)[O-]	ZINC000218444246	374544504	/nfs/dbraw/zinc/54/45/04/374544504.db2.gz	NCIMAGWRFMCHTL-RKDXNWHRSA-N	-1	0	343.336	-1.308	50	0		EAAARM
CC1(C)C(=O)NC(=O)N1CC(=O)N[C@@H]1COCC[C@@H]1OCC(=O)[O-]	ZINC000218449887	241324624	/nfs/dbraw/zinc/32/46/24/241324624.db2.gz	JNPBKFPSBGULCM-BDAKNGLRSA-N	-1	0	343.336	-1.308	50	0		EAAARM
O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)CCn1ccc(=O)[nH]c1=O	ZINC000219593607	241398355	/nfs/dbraw/zinc/39/83/55/241398355.db2.gz	ACOUCUCGYRGVGU-NXEZZACHSA-N	-1	0	341.320	-1.698	50	0		EAAARM
COCCn1cncc1CN1CCN(C(=O)CO)C[C@H](C(=O)[O-])C1	ZINC000219642346	686419085	/nfs/dbraw/zinc/41/90/85/686419085.db2.gz	ADRNAZQMVXOFQM-GFCCVEGCSA-N	-1	0	340.380	-1.133	50	0		EAAARM
COCCn1cncc1CN1CCN(C(=O)CO)C[C@@H](C(=O)[O-])C1	ZINC000219642411	686419133	/nfs/dbraw/zinc/41/91/33/686419133.db2.gz	ADRNAZQMVXOFQM-LBPRGKRZSA-N	-1	0	340.380	-1.133	50	0		EAAARM
Cc1cn(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)[O-])c(=O)[nH]c1=O	ZINC000219933623	374546182	/nfs/dbraw/zinc/54/61/82/374546182.db2.gz	AWDAHELARWWVDJ-ZJUUUORDSA-N	-1	0	341.320	-1.780	50	0		EAAARM
Cc1ncc(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)[O-])c(=O)[nH]1	ZINC000222617468	414909275	/nfs/dbraw/zinc/90/92/75/414909275.db2.gz	JWXXFUPODNYNGL-MNOVXSKESA-N	-1	0	325.321	-1.004	50	0		EAAARM
Cn1c(=O)[nH]cc(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)[O-])c1=O	ZINC000223213108	414910856	/nfs/dbraw/zinc/91/08/56/414910856.db2.gz	PLCGDJBPMKCXQW-ZJUUUORDSA-N	-1	0	341.320	-2.009	50	0		EAAARM
O=C([O-])CCn1cc(S(=O)(=O)N2CCOCC2)c(=O)[nH]c1=O	ZINC000225389883	375186736	/nfs/dbraw/zinc/18/67/36/375186736.db2.gz	XMZHCSBTNSGBCA-UHFFFAOYSA-N	-1	0	333.322	-1.968	50	0		EAAARM
NS(=O)(=O)c1cccc(S(=O)(=O)NCC[C@H](O)C(=O)[O-])c1	ZINC000230064722	793051142	/nfs/dbraw/zinc/05/11/42/793051142.db2.gz	ONBKOLKOPUECMV-VIFPVBQESA-N	-1	0	338.363	-1.552	50	0		EAAARM
O=C([O-])CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000247417127	670519025	/nfs/dbraw/zinc/51/90/25/670519025.db2.gz	QMTQDSJWWLCMNM-NLXIFRQRSA-N	-1	0	339.308	-1.676	50	0		EAAARM
O=c1[n-]nnn1-c1ccc(NS(=O)(=O)N2CCOCC2)cc1	ZINC000253427400	415288863	/nfs/dbraw/zinc/28/88/63/415288863.db2.gz	MGUGVBKWKORXHD-UHFFFAOYSA-N	-1	0	326.338	-1.056	50	0		EAAARM
CC1(C)O[C@@H]2[C@H](CS(C)(=O)=O)O[C@H](n3ncc(=O)[n-]c3=O)[C@H]2O1	ZINC000253501161	375177960	/nfs/dbraw/zinc/17/79/60/375177960.db2.gz	WJOLFGCXPCLESC-NORCUCSASA-N	-1	0	347.349	-1.194	50	0		EAAARM
CC1(C)O[C@@H]2[C@H](CS(C)(=O)=O)O[C@@H](n3ncc(=O)[n-]c3=O)[C@H]2O1	ZINC000253501162	375177553	/nfs/dbraw/zinc/17/75/53/375177553.db2.gz	WJOLFGCXPCLESC-QRYDPKPESA-N	-1	0	347.349	-1.194	50	0		EAAARM
COC(=O)CNc1nn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=S)[n-]c1=O	ZINC000253614357	671952799	/nfs/dbraw/zinc/95/27/99/671952799.db2.gz	ZIULUDYMNACLRH-GAWUUDPSSA-N	-1	0	348.337	-2.090	50	0		EAAARM
COC(=O)CNc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]c1=O	ZINC000253614358	671952897	/nfs/dbraw/zinc/95/28/97/671952897.db2.gz	ZIULUDYMNACLRH-KQYNXXCUSA-N	-1	0	348.337	-2.090	50	0		EAAARM
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