smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC1(NC(=O)CNC(C)=O)C(=O)NC(=O)NC1=O	ZINC000001752367	282510577	/nfs/dbraw/zinc/51/05/77/282510577.db2.gz	RYSOOOVEOWZWAB-UHFFFAOYSA-N	0	2	270.245	-2.247	40	0		CAABLN
CS(=O)(=O)C(=C1C(=O)NC(=O)NC1=O)S(C)(=O)=O	ZINC000001582670	372754393	/nfs/dbraw/zinc/75/43/93/372754393.db2.gz	LAMZLYZKMSVNMF-UHFFFAOYSA-N	0	2	296.282	-2.347	40	0		CAABLN
[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@@](=O)([O-])O	ZINC000004097029	372769599	/nfs/dbraw/zinc/76/95/99/372769599.db2.gz	YMJBYRVFGYXULK-QZABAPFNSA-N	0	2	259.151	-3.138	40	0	in-vivo,metabolite	CAABLN
[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](=O)([O-])O	ZINC000004097029	372769609	/nfs/dbraw/zinc/76/96/09/372769609.db2.gz	YMJBYRVFGYXULK-QZABAPFNSA-N	0	2	259.151	-3.138	40	0	in-vivo,metabolite	CAABLN
O=C([O-])[C@H]1CS[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000004530261	372770306	/nfs/dbraw/zinc/77/03/06/372770306.db2.gz	AGZXTDUDXXPCMJ-GKHCUFPYSA-N	0	2	253.276	-2.823	40	0		CAABLN
O=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000004530262	372770969	/nfs/dbraw/zinc/77/09/69/372770969.db2.gz	AGZXTDUDXXPCMJ-CJZRUXIPSA-N	0	2	253.276	-2.823	40	0		CAABLN
Cc1nn([C@@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000004877111	372773130	/nfs/dbraw/zinc/77/31/30/372773130.db2.gz	ZOKMYTQGKAOIFK-KVPKETBZSA-N	0	2	273.245	-2.758	40	0		CAABLN
O=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008653355	372780189	/nfs/dbraw/zinc/78/01/89/372780189.db2.gz	RHLSRGWIGPHHJW-HAVMAKPUSA-N	0	2	286.219	-1.718	40	0		CAABLN
[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P@@](=O)([O-])O	ZINC000012503055	372786887	/nfs/dbraw/zinc/78/68/87/372786887.db2.gz	YMJBYRVFGYXULK-VFUOTHLCSA-N	0	2	259.151	-3.138	40	0	in-vitro	CAABLN
[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P@](=O)([O-])O	ZINC000012503055	372786890	/nfs/dbraw/zinc/78/68/90/372786890.db2.gz	YMJBYRVFGYXULK-VFUOTHLCSA-N	0	2	259.151	-3.138	40	0	in-vitro	CAABLN
O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCC(=O)N1	ZINC000100498477	372898092	/nfs/dbraw/zinc/89/80/92/372898092.db2.gz	DDQCRHMAPMBAFL-BWZBUEFSSA-N	0	2	266.257	-1.294	40	0		CAABLN
O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCC(=O)N1	ZINC000100498477	372898105	/nfs/dbraw/zinc/89/81/05/372898105.db2.gz	DDQCRHMAPMBAFL-BWZBUEFSSA-N	0	2	266.257	-1.294	40	0		CAABLN
O=C(N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O)C(F)(F)F	ZINC000390822808	373837633	/nfs/dbraw/zinc/83/76/33/373837633.db2.gz	KIEGYFBQTMAIBQ-JGWLITMVSA-N	0	2	259.180	-1.506	40	0		CAABLN
C[NH+](C)CC(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000256016402	190002687	/nfs/dbraw/zinc/00/26/87/190002687.db2.gz	ZQTHOIGMSJMBLM-IZJRFANQSA-N	0	2	281.261	-3.381	40	0	in-vitro	CAABLN
O=C(Cn1cccn1)N1C[C@@H]2NC(=O)CO[C@H]2C1	ZINC000257326297	190034142	/nfs/dbraw/zinc/03/41/42/190034142.db2.gz	WWRBPVIENRFEFE-IUCAKERBSA-N	0	2	250.258	-1.391	40	0		CAABLN
CC(=O)N1C[C@H](NC(=O)CN2CCOCC2)[C@H](C(N)=O)C1	ZINC000257326270	190034196	/nfs/dbraw/zinc/03/41/96/190034196.db2.gz	WWOFNVVOKYRIKQ-MNOVXSKESA-N	0	2	298.343	-2.233	40	0		CAABLN
O=C([O-])c1[nH]c(=O)[nH]c(=O)c1C[NH+]1CCOCC1	ZINC000004714137	170004370	/nfs/dbraw/zinc/00/43/70/170004370.db2.gz	BTAAWDRBONCNRB-UHFFFAOYSA-N	0	2	255.230	-1.406	40	0		CAABLN
O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000005133417	170069472	/nfs/dbraw/zinc/06/94/72/170069472.db2.gz	DDQCRHMAPMBAFL-CSMHCCOUSA-N	0	2	266.257	-1.294	40	0		CAABLN
O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000005133417	170069473	/nfs/dbraw/zinc/06/94/73/170069473.db2.gz	DDQCRHMAPMBAFL-CSMHCCOUSA-N	0	2	266.257	-1.294	40	0		CAABLN
O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000005600702	170118164	/nfs/dbraw/zinc/11/81/64/170118164.db2.gz	AGZXTDUDXXPCMJ-CXNFULCWSA-N	0	2	253.276	-2.823	40	0		CAABLN
O=c1[nH]c(F)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008653356	170343900	/nfs/dbraw/zinc/34/39/00/170343900.db2.gz	RHLSRGWIGPHHJW-HFXAWCPLSA-N	0	2	286.219	-2.130	40	0		CAABLN
C[NH+](C)CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000256016403	289077175	/nfs/dbraw/zinc/07/71/75/289077175.db2.gz	ZQTHOIGMSJMBLM-URJBTRRKSA-N	0	2	281.261	-3.381	40	0	in-vitro	CAABLN
CNC(=S)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	ZINC000040166342	290637070	/nfs/dbraw/zinc/63/70/70/290637070.db2.gz	BDVQDWSCKBYJPR-RXMQYKEDSA-N	0	2	272.373	-1.403	40	0		CAABLN
O=C([O-])CCC(=O)N[C@@H]1CC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O	ZINC000257210279	304045265	/nfs/dbraw/zinc/04/52/65/304045265.db2.gz	BTYGAWWBKIHKNN-JRKPZEMJSA-N	0	2	299.327	-1.709	40	0		CAABLN
O=C([O-])CCC(=O)N[C@@H]1CC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O	ZINC000257210279	304045266	/nfs/dbraw/zinc/04/52/66/304045266.db2.gz	BTYGAWWBKIHKNN-JRKPZEMJSA-N	0	2	299.327	-1.709	40	0		CAABLN
O=C([O-])C[NH+]1CCN([C@@H]2CCS(=O)(=O)C2)CC1	ZINC000035176919	304067722	/nfs/dbraw/zinc/06/77/22/304067722.db2.gz	GHGJZFYCZXBKLR-SECBINFHSA-N	0	2	262.331	-1.124	40	0		CAABLN
[NH3+][C@H]1[C@H](O)O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]1O	ZINC000004097102	372770118	/nfs/dbraw/zinc/77/01/18/372770118.db2.gz	XHMJOUIAFHJHBW-QZABAPFNSA-N	0	2	259.151	-3.138	40	0	in-vitro	CAABLN
[NH3+][C@H]1[C@H](O)O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]1O	ZINC000004097102	372770127	/nfs/dbraw/zinc/77/01/27/372770127.db2.gz	XHMJOUIAFHJHBW-QZABAPFNSA-N	0	2	259.151	-3.138	40	0	in-vitro	CAABLN
O=C([O-])[C@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000004530263	372770639	/nfs/dbraw/zinc/77/06/39/372770639.db2.gz	AGZXTDUDXXPCMJ-NYMZXIIRSA-N	0	2	253.276	-2.823	40	0		CAABLN
O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000100498475	372898537	/nfs/dbraw/zinc/89/85/37/372898537.db2.gz	DDQCRHMAPMBAFL-GJMOJQLCSA-N	0	2	266.257	-1.294	40	0		CAABLN
O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000100498475	372898542	/nfs/dbraw/zinc/89/85/42/372898542.db2.gz	DDQCRHMAPMBAFL-GJMOJQLCSA-N	0	2	266.257	-1.294	40	0		CAABLN
O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCC(=O)N1	ZINC000100498472	372899044	/nfs/dbraw/zinc/89/90/44/372899044.db2.gz	DDQCRHMAPMBAFL-PRJMDXOYSA-N	0	2	266.257	-1.294	40	0		CAABLN
O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCC(=O)N1	ZINC000100498472	372899050	/nfs/dbraw/zinc/89/90/50/372899050.db2.gz	DDQCRHMAPMBAFL-PRJMDXOYSA-N	0	2	266.257	-1.294	40	0		CAABLN
O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000101656154	372900714	/nfs/dbraw/zinc/90/07/14/372900714.db2.gz	DDQCRHMAPMBAFL-BIIVOSGPSA-N	0	2	266.257	-1.294	40	0		CAABLN
O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000101656154	372900718	/nfs/dbraw/zinc/90/07/18/372900718.db2.gz	DDQCRHMAPMBAFL-BIIVOSGPSA-N	0	2	266.257	-1.294	40	0		CAABLN
C[NH+](C)CC(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000196337513	374025074	/nfs/dbraw/zinc/02/50/74/374025074.db2.gz	ZQTHOIGMSJMBLM-ZITKLIBNSA-N	0	2	281.261	-3.381	40	0	in-vitro	CAABLN
O=C([O-])C[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cnc[nH]2)C1	ZINC000257261104	190022371	/nfs/dbraw/zinc/02/23/71/190022371.db2.gz	LFTBZDQLBVNTJD-HTQZYQBOSA-N	0	2	254.246	-1.731	40	0		CAABLN
O=C([O-])C[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cnc[nH]2)C1	ZINC000257261104	190022372	/nfs/dbraw/zinc/02/23/72/190022372.db2.gz	LFTBZDQLBVNTJD-HTQZYQBOSA-N	0	2	254.246	-1.731	40	0		CAABLN
CN1CC[NH+]([C@@H]2CN(C(=O)CCC(=O)[O-])C[C@H]2O)CC1	ZINC000257292474	190027980	/nfs/dbraw/zinc/02/79/80/190027980.db2.gz	QLQVQSKNMWIHTR-GHMZBOCLSA-N	0	2	285.344	-1.330	40	0		CAABLN
O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000005133418	170069708	/nfs/dbraw/zinc/06/97/08/170069708.db2.gz	DDQCRHMAPMBAFL-FXQIFTODSA-N	0	2	266.257	-1.294	40	0		CAABLN
O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000005133418	170069709	/nfs/dbraw/zinc/06/97/09/170069709.db2.gz	DDQCRHMAPMBAFL-FXQIFTODSA-N	0	2	266.257	-1.294	40	0		CAABLN
Cc1nn([C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000004877105	302806377	/nfs/dbraw/zinc/80/63/77/302806377.db2.gz	ZOKMYTQGKAOIFK-XAMCCFCMSA-N	0	2	273.245	-2.758	40	0		CAABLN
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000005082154	304813783	/nfs/dbraw/zinc/81/37/83/304813783.db2.gz	DKOBRNXETUUICC-NEEWWZBLSA-N	0	2	261.190	-4.164	40	0		CAABLN
O=C([O-])C[NH+]1CCN([C@H]2CCS(=O)(=O)C2)CC1	ZINC000035176921	304067746	/nfs/dbraw/zinc/06/77/46/304067746.db2.gz	GHGJZFYCZXBKLR-VIFPVBQESA-N	0	2	262.331	-1.124	40	0		CAABLN
[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000002561051	372762053	/nfs/dbraw/zinc/76/20/53/372762053.db2.gz	MDCTVRUPVLZSPG-BQBZGAKWSA-N	0	2	270.245	-1.676	40	0	endogenous,in-man	CAABLN
O=C(N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(F)(F)F	ZINC000004290140	372770279	/nfs/dbraw/zinc/77/02/79/372770279.db2.gz	ZXNYUXIMAXVSFN-QZABAPFNSA-N	0	2	275.179	-2.535	40	0	in-vitro	CAABLN
[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O[C@@H]1O	ZINC000004097103	372770781	/nfs/dbraw/zinc/77/07/81/372770781.db2.gz	XHMJOUIAFHJHBW-UKFBFLRUSA-N	0	2	259.151	-3.138	40	0	endogenous,in-man	CAABLN
[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[P@](=O)([O-])O)O[C@@H]1O	ZINC000004097103	372770790	/nfs/dbraw/zinc/77/07/90/372770790.db2.gz	XHMJOUIAFHJHBW-UKFBFLRUSA-N	0	2	259.151	-3.138	40	0	endogenous,in-man	CAABLN
Cc1nn([C@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000004877107	372772606	/nfs/dbraw/zinc/77/26/06/372772606.db2.gz	ZOKMYTQGKAOIFK-HSNKUXOKSA-N	0	2	273.245	-2.758	40	0		CAABLN
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000005082153	372774886	/nfs/dbraw/zinc/77/48/86/372774886.db2.gz	DKOBRNXETUUICC-MGCNEYSASA-N	0	2	261.190	-4.164	40	0		CAABLN
CN(C)S(=O)(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000019203394	372797350	/nfs/dbraw/zinc/79/73/50/372797350.db2.gz	RLHZROBVUWIYJR-ZETCQYMHSA-N	0	2	262.291	-1.199	40	0		CAABLN
CN(C)S(=O)(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000019203394	372797357	/nfs/dbraw/zinc/79/73/57/372797357.db2.gz	RLHZROBVUWIYJR-ZETCQYMHSA-N	0	2	262.291	-1.199	40	0		CAABLN
O=C([O-])[C@@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000005725714	373012123	/nfs/dbraw/zinc/01/21/23/373012123.db2.gz	JEPVUMTVFPQKQE-BZFXHQDJSA-N	0	2	283.302	-3.462	40	0		CAABLN
O=C([O-])C[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ccn[nH]2)C1	ZINC000257301670	190030306	/nfs/dbraw/zinc/03/03/06/190030306.db2.gz	RZIMJCWJHRGGNU-HTQZYQBOSA-N	0	2	254.246	-1.731	40	0		CAABLN
O=C([O-])C[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2ccn[nH]2)C1	ZINC000257301670	190030307	/nfs/dbraw/zinc/03/03/07/190030307.db2.gz	RZIMJCWJHRGGNU-HTQZYQBOSA-N	0	2	254.246	-1.731	40	0		CAABLN
O=c1[nH]c(F)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008653354	170343989	/nfs/dbraw/zinc/34/39/89/170343989.db2.gz	RHLSRGWIGPHHJW-PXMDKTAGSA-N	0	2	286.219	-1.718	40	0		CAABLN
O=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000022049218	171350582	/nfs/dbraw/zinc/35/05/82/171350582.db2.gz	RHLSRGWIGPHHJW-FTWQFJAYSA-N	0	2	286.219	-2.130	40	0	in-vitro	CAABLN
C[C@@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005385823	297647920	/nfs/dbraw/zinc/64/79/20/297647920.db2.gz	WKCPETHKZWDBLE-OZIYMAILSA-N	0	2	259.218	-3.068	40	0		CAABLN
C[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005385822	300643935	/nfs/dbraw/zinc/64/39/35/300643935.db2.gz	WKCPETHKZWDBLE-NDBSEGGWSA-N	0	2	259.218	-3.068	40	0		CAABLN
Cc1nn([C@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000004877115	302806302	/nfs/dbraw/zinc/80/63/02/302806302.db2.gz	ZOKMYTQGKAOIFK-CWKFCGSDSA-N	0	2	273.245	-2.758	40	0		CAABLN
O=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008653357	304814362	/nfs/dbraw/zinc/81/43/62/304814362.db2.gz	RHLSRGWIGPHHJW-FULWYAMNSA-N	0	2	286.219	-2.130	40	0		CAABLN
[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])C(=O)[O-]	ZINC000002391076	574411815	/nfs/dbraw/zinc/41/18/15/574411815.db2.gz	KABYBYFUSGXITA-BQBZGAKWSA-N	0	2	270.245	-1.676	40	0	endogenous,in-vitro	CAABLN
[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-]	ZINC000002391076	574411816	/nfs/dbraw/zinc/41/18/16/574411816.db2.gz	KABYBYFUSGXITA-BQBZGAKWSA-N	0	2	270.245	-1.676	40	0	endogenous,in-vitro	CAABLN
O=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000004530258	230368944	/nfs/dbraw/zinc/36/89/44/230368944.db2.gz	JEPVUMTVFPQKQE-UFHHHNHISA-N	0	2	283.302	-3.462	40	0		CAABLN
O=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1	ZINC000043710732	304137802	/nfs/dbraw/zinc/13/78/02/304137802.db2.gz	AGZXTDUDXXPCMJ-FHKSGDNWSA-N	0	2	253.276	-2.823	40	0		CAABLN
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)C(F)(F)F	ZINC000001727773	372756727	/nfs/dbraw/zinc/75/67/27/372756727.db2.gz	ZXNYUXIMAXVSFN-UKFBFLRUSA-N	0	2	275.179	-2.535	40	0		CAABLN
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000005082155	372775317	/nfs/dbraw/zinc/77/53/17/372775317.db2.gz	DKOBRNXETUUICC-SQOUGZDYSA-N	0	2	261.190	-4.164	40	0		CAABLN
CN(C)S(=O)(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000019203397	372797929	/nfs/dbraw/zinc/79/79/29/372797929.db2.gz	RLHZROBVUWIYJR-SSDOTTSWSA-N	0	2	262.291	-1.199	40	0		CAABLN
CN(C)S(=O)(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000019203397	372797936	/nfs/dbraw/zinc/79/79/36/372797936.db2.gz	RLHZROBVUWIYJR-SSDOTTSWSA-N	0	2	262.291	-1.199	40	0		CAABLN
CNC(=S)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1	ZINC000040166343	373240936	/nfs/dbraw/zinc/24/09/36/373240936.db2.gz	BDVQDWSCKBYJPR-YFKPBYRVSA-N	0	2	272.373	-1.403	40	0		CAABLN
O=C(N[C@@H]1C[C@H](O)[C@@H](CO)O[C@@H]1O)C(F)(F)F	ZINC000390822809	373836918	/nfs/dbraw/zinc/83/69/18/373836918.db2.gz	KIEGYFBQTMAIBQ-MOJAZDJTSA-N	0	2	259.180	-1.506	40	0		CAABLN
O=C([O-])CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1	ZINC000257275512	190025013	/nfs/dbraw/zinc/02/50/13/190025013.db2.gz	NPRRMUICKOHGOA-NXEZZACHSA-N	0	2	272.301	-1.245	40	0		CAABLN
CC(=O)N1C[C@@H](O)[C@H](NC(=O)c2cnccn2)C1	ZINC000257325656	190034185	/nfs/dbraw/zinc/03/41/85/190034185.db2.gz	WTVDNXJHYSWHOH-NXEZZACHSA-N	0	2	250.258	-1.202	40	0		CAABLN
C[C@@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005385821	297647733	/nfs/dbraw/zinc/64/77/33/297647733.db2.gz	WKCPETHKZWDBLE-ZNKVVVRSSA-N	0	2	259.218	-3.068	40	0		CAABLN
O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000005725721	409356613	/nfs/dbraw/zinc/35/66/13/409356613.db2.gz	JEPVUMTVFPQKQE-RIVGTQPSSA-N	0	2	283.302	-3.462	40	0		CAABLN
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000005082156	170064843	/nfs/dbraw/zinc/06/48/43/170064843.db2.gz	DKOBRNXETUUICC-SKNVOMKLSA-N	0	2	261.190	-4.164	40	0		CAABLN
O=C([O-])[C@@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000005600699	170118249	/nfs/dbraw/zinc/11/82/49/170118249.db2.gz	AGZXTDUDXXPCMJ-XUVCUMPTSA-N	0	2	253.276	-2.823	40	0		CAABLN
O=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000022049214	171350708	/nfs/dbraw/zinc/35/07/08/171350708.db2.gz	RHLSRGWIGPHHJW-UUOKFMHZSA-N	0	2	286.219	-2.130	40	0	in-vitro	CAABLN
C[NH+](C)CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000077312213	177251181	/nfs/dbraw/zinc/25/11/81/177251181.db2.gz	ZQTHOIGMSJMBLM-DBNIFQIXSA-N	0	2	281.261	-3.381	40	0	in-vitro	CAABLN
C[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000001565916	300643750	/nfs/dbraw/zinc/64/37/50/300643750.db2.gz	WKCPETHKZWDBLE-PNKGULFTSA-N	0	2	259.218	-3.068	40	0		CAABLN
Cn1c(N)c(-c2c(O)c(=O)c2=O)c(=O)n(C)c1=O	ZINC000026330903	302896107	/nfs/dbraw/zinc/89/61/07/302896107.db2.gz	RNYFBQYHQSOZKH-UHFFFAOYSA-N	0	2	251.198	-2.365	40	0		CAABLN