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@@]1(CO)CO[C@@H](CC(=O)[O-])CN1	ZINC000003808884	171212684	/nfs/dbraw/zinc/21/26/84/171212684.db2.gz	YADOKCLZAIDRMN-IONNQARKSA-N	-1	3	203.238	-0.409	1	0		BBAFHM
O=C([O-])[C@H]1NC[C@H]2C(Br)=NO[C@H]21	ZINC000005851163	187248397	/nfs/dbraw/zinc/24/83/97/187248397.db2.gz	QVEATFSVDQDOGW-FLRLBIABSA-N	-1	3	235.037	-0.234	1	0		BBAFHM
N[C@@H](Cn1c2ccccc2[nH]c(=O)c1=O)C(=O)[O-]	ZINC000013760025	581101041	/nfs/dbraw/zinc/10/10/41/581101041.db2.gz	GXLYWXMBTOIUTQ-LURJTMIESA-N	-1	3	249.226	-0.898	1	0		BBAFHM
N[C@H](Cn1c2ccccc2[nH]c(=O)c1=O)C(=O)[O-]	ZINC000013760027	581101117	/nfs/dbraw/zinc/10/11/17/581101117.db2.gz	GXLYWXMBTOIUTQ-ZCFIWIBFSA-N	-1	3	249.226	-0.898	1	0		BBAFHM
C[N@H+]1CC[C@H](Cc2nn[n-]n2)C[C@@H]1C(=O)[O-]	ZINC000013860735	173146640	/nfs/dbraw/zinc/14/66/40/173146640.db2.gz	ASAOZFZSGMKKJJ-NKWVEPMBSA-N	-1	3	225.252	-0.463	1	0		BBAFHM
C[N@@H+]1CC[C@H](Cc2nn[n-]n2)C[C@@H]1C(=O)[O-]	ZINC000013860735	173146638	/nfs/dbraw/zinc/14/66/38/173146638.db2.gz	ASAOZFZSGMKKJJ-NKWVEPMBSA-N	-1	3	225.252	-0.463	1	0		BBAFHM
O=c1[n-]c(=O)n([C@H]2O[C@H](CO)C[C@H]2F)cc1F	ZINC000017198485	182970669	/nfs/dbraw/zinc/97/06/69/182970669.db2.gz	UBORYGFEGAKOOC-UUEMRFSQSA-N	-1	3	248.185	-0.706	1	0		BBAFHM
Cc1nc(C)c(N2CCN(C#N)CC2)c(=O)[n-]1	ZINC000017256893	132324119	/nfs/dbraw/zinc/32/41/19/132324119.db2.gz	NKPUYTKJVMJWLO-UHFFFAOYSA-N	-1	3	233.275	-0.010	1	0		BBAFHM
Cc1nc(C)c(N2CCN(CN)CC2)c(=O)[n-]1	ZINC000019327942	132324697	/nfs/dbraw/zinc/32/46/97/132324697.db2.gz	YKSBIVHAIFIDOJ-UHFFFAOYSA-N	-1	3	237.307	-0.575	1	0		BBAFHM
N[C@@H](/C=C(\Cl)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000025978609	188283092	/nfs/dbraw/zinc/28/30/92/188283092.db2.gz	ZJUCFYYQTDERRZ-BQESWGEDSA-N	-1	3	222.628	-0.677	1	0		BBAFHM
N[C@@H](/C=C(\Cl)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000025978617	188283188	/nfs/dbraw/zinc/28/31/88/188283188.db2.gz	ZJUCFYYQTDERRZ-VYOXQMNSSA-N	-1	3	222.628	-0.677	1	0		BBAFHM
Cc1oc([C@@H]2NC[C@@H](O)[C@@H]2O)cc1C(=O)[O-]	ZINC000026573461	180533184	/nfs/dbraw/zinc/53/31/84/180533184.db2.gz	ADUVJHVZQGZMPK-YEPSODPASA-N	-1	3	227.216	-0.348	1	0		BBAFHM
CC(C)OC[C@@H]1CNc2nc(N)[n-]c(=O)c2N1	ZINC000027518714	167264389	/nfs/dbraw/zinc/26/43/89/167264389.db2.gz	CBKWSFVHFUICDD-LURJTMIESA-N	-1	3	239.279	-0.017	1	0		BBAFHM
CC(C)OC[C@H]1CNc2nc(N)[n-]c(=O)c2N1	ZINC000027518715	167272306	/nfs/dbraw/zinc/27/23/06/167272306.db2.gz	CBKWSFVHFUICDD-ZCFIWIBFSA-N	-1	3	239.279	-0.017	1	0		BBAFHM
CCCOC[C@@H]1CNc2nc(N)[n-]c(=O)c2N1	ZINC000027519163	169309797	/nfs/dbraw/zinc/30/97/97/169309797.db2.gz	CNRYSLZZRLCXAX-LURJTMIESA-N	-1	3	239.279	-0.015	1	0		BBAFHM
CCCOC[C@H]1CNc2nc(N)[n-]c(=O)c2N1	ZINC000027519165	169309450	/nfs/dbraw/zinc/30/94/50/169309450.db2.gz	CNRYSLZZRLCXAX-ZCFIWIBFSA-N	-1	3	239.279	-0.015	1	0		BBAFHM
CCOC(=O)C[C@H](C)NC(=O)[C@H](N)CC(=O)[O-]	ZINC000027637123	170233197	/nfs/dbraw/zinc/23/31/97/170233197.db2.gz	GUBGLFZLGYBQIG-NKWVEPMBSA-N	-1	3	246.263	-0.754	1	0		BBAFHM
CC(C)OC(=O)CCNC(=O)[C@H](N)CC(=O)[O-]	ZINC000027638885	167157935	/nfs/dbraw/zinc/15/79/35/167157935.db2.gz	YGGMDHRAUUOWDB-SSDOTTSWSA-N	-1	3	246.263	-0.754	1	0		BBAFHM
CCC(=O)OC[C@H](C)NC(=O)[C@H](N)CC(=O)[O-]	ZINC000027647477	168250331	/nfs/dbraw/zinc/25/03/31/168250331.db2.gz	VHKFMPGYLCMOLC-NKWVEPMBSA-N	-1	3	246.263	-0.754	1	0		BBAFHM
CC(C)OC(=O)[C@H](C)NC(=O)[C@H](N)CC(=O)[O-]	ZINC000027655803	167170494	/nfs/dbraw/zinc/17/04/94/167170494.db2.gz	DHBGWXOAFRSYRC-NKWVEPMBSA-N	-1	3	246.263	-0.755	1	0		BBAFHM
CCCOC(=O)[C@H](C)NC(=O)[C@H](N)CC(=O)[O-]	ZINC000027655805	169300181	/nfs/dbraw/zinc/30/01/81/169300181.db2.gz	YKWYMOXJHLFDTE-NKWVEPMBSA-N	-1	3	246.263	-0.754	1	0		BBAFHM
CCC[C@@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)OC	ZINC000027657422	169397067	/nfs/dbraw/zinc/39/70/67/169397067.db2.gz	JNEIADDXOQJNKE-RNFRBKRXSA-N	-1	3	246.263	-0.754	1	0		BBAFHM
O=c1[n-]c(=O)n([C@@H]2CCOC2)c2nccnc12	ZINC000027996561	183010750	/nfs/dbraw/zinc/01/07/50/183010750.db2.gz	BHUOIKZCKUGWKR-ZCFIWIBFSA-N	-1	3	234.215	-0.147	1	0		BBAFHM
O=c1[n-]c(=O)n([C@H]2CCOC2)c2nccnc12	ZINC000027996566	183009935	/nfs/dbraw/zinc/00/99/35/183009935.db2.gz	BHUOIKZCKUGWKR-LURJTMIESA-N	-1	3	234.215	-0.147	1	0		BBAFHM
CCCOC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)[O-]	ZINC000028001339	169299512	/nfs/dbraw/zinc/29/95/12/169299512.db2.gz	YKWYMOXJHLFDTE-BQBZGAKWSA-N	-1	3	246.263	-0.754	1	0		BBAFHM
CC(C)OC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)[O-]	ZINC000028005666	167167144	/nfs/dbraw/zinc/16/71/44/167167144.db2.gz	DHBGWXOAFRSYRC-RQJHMYQMSA-N	-1	3	246.263	-0.755	1	0		BBAFHM
CC(C)OC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)[O-]	ZINC000028012070	167169450	/nfs/dbraw/zinc/16/94/50/167169450.db2.gz	DHBGWXOAFRSYRC-BQBZGAKWSA-N	-1	3	246.263	-0.755	1	0		BBAFHM
CCOC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)N	ZINC000028133182	170272678	/nfs/dbraw/zinc/27/26/78/170272678.db2.gz	UFVQYJLZRCZVFO-BQBZGAKWSA-N	-1	3	246.263	-0.754	1	0		BBAFHM
O=c1[n-]cnc2c1nnn2C[C@H]1CCC[C@H]1CO	ZINC000028635142	183011819	/nfs/dbraw/zinc/01/18/19/183011819.db2.gz	MIYASFWBLWKRDQ-SFYZADRCSA-N	-1	3	249.274	-0.077	1	0		BBAFHM
O=c1[n-]cnc2c1nnn2C[C@@H]1CC[C@@H](CO)C1	ZINC000028635949	183011976	/nfs/dbraw/zinc/01/19/76/183011976.db2.gz	GHPLCRDHDBNIGR-HTQZYQBOSA-N	-1	3	249.274	-0.077	1	0		BBAFHM
O=c1[n-]cnc2c1nnn2C[C@@H]1CC[C@H](CO)C1	ZINC000028635952	183011474	/nfs/dbraw/zinc/01/14/74/183011474.db2.gz	GHPLCRDHDBNIGR-SFYZADRCSA-N	-1	3	249.274	-0.077	1	0		BBAFHM
O=c1[n-]cnc2c1nnn2C[C@H]1CC[C@@H](CO)C1	ZINC000028635955	183011558	/nfs/dbraw/zinc/01/15/58/183011558.db2.gz	GHPLCRDHDBNIGR-JGVFFNPUSA-N	-1	3	249.274	-0.077	1	0		BBAFHM
O=c1[n-]cnc2c1nnn2C[C@H]1CC[C@H](CO)C1	ZINC000028635957	183012187	/nfs/dbraw/zinc/01/21/87/183012187.db2.gz	GHPLCRDHDBNIGR-YUMQZZPRSA-N	-1	3	249.274	-0.077	1	0		BBAFHM
CC[C@@]1(CO)CO[C@H](CC(=O)[O-])CN1	ZINC000029328935	171212192	/nfs/dbraw/zinc/21/21/92/171212192.db2.gz	YADOKCLZAIDRMN-VXNVDRBHSA-N	-1	3	203.238	-0.409	1	0		BBAFHM
O=c1[n-]c(=O)n([C@H]2CO[C@H](CO)O2)cc1Cl	ZINC000029416854	182970718	/nfs/dbraw/zinc/97/07/18/182970718.db2.gz	DCPCHBMAICQGGJ-RITPCOANSA-N	-1	3	248.622	-0.946	1	0		BBAFHM
CN1C[N-]S(=O)(=O)c2cc(F)cnc21	ZINC000040379777	132347218	/nfs/dbraw/zinc/34/72/18/132347218.db2.gz	OEPDWESDUZAOGM-UHFFFAOYSA-N	-1	3	217.225	-0.094	1	0		BBAFHM
CC[C@H](C)[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000050027821	574415138	/nfs/dbraw/zinc/41/51/38/574415138.db2.gz	DRCKHKZYDLJYFQ-RULNZFCNSA-N	-1	3	232.280	-0.690	1	0	endogenous,in-vitro	BBAFHM
CN(C)c1nc(N2CCOCC2)cc(=O)[n-]1	ZINC000066259343	132390581	/nfs/dbraw/zinc/39/05/81/132390581.db2.gz	XJQQNUIAWBKNIC-UHFFFAOYSA-N	-1	3	224.264	-0.328	1	0		BBAFHM
CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000069485910	574048936	/nfs/dbraw/zinc/04/89/36/574048936.db2.gz	DRCKHKZYDLJYFQ-WCTZXXKLSA-N	-1	3	232.280	-0.690	1	0	endogenous,in-vitro	BBAFHM
CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000069485912	574415540	/nfs/dbraw/zinc/41/55/40/574415540.db2.gz	DRCKHKZYDLJYFQ-ULAWRXDQSA-N	-1	3	232.280	-0.690	1	0	endogenous,in-vitro	BBAFHM
CC[C@@H](C)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000069485915	574415542	/nfs/dbraw/zinc/41/55/42/574415542.db2.gz	DRCKHKZYDLJYFQ-CWKFCGSDSA-N	-1	3	232.280	-0.690	1	0	endogenous,in-vitro	BBAFHM
CC[C@H](C)[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000069485917	571773605	/nfs/dbraw/zinc/77/36/05/571773605.db2.gz	DRCKHKZYDLJYFQ-LXGUWJNJSA-N	-1	3	232.280	-0.690	1	0	endogenous,in-vitro	BBAFHM
CC[C@H](C)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000069485918	574415546	/nfs/dbraw/zinc/41/55/46/574415546.db2.gz	DRCKHKZYDLJYFQ-HSNKUXOKSA-N	-1	3	232.280	-0.690	1	0	endogenous,in-vitro	BBAFHM
CC[C@@H](C)[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000069485921	574415552	/nfs/dbraw/zinc/41/55/52/574415552.db2.gz	DRCKHKZYDLJYFQ-VGRMVHKJSA-N	-1	3	232.280	-0.690	1	0	endogenous,in-vitro	BBAFHM
NC(=O)CC[C@@H](N)C(=O)N1CCCC1C(=O)[O-]	ZINC000069486765	574415842	/nfs/dbraw/zinc/41/58/42/574415842.db2.gz	VEQYQVNSEWPRGD-ZCFIWIBFSA-N	-1	3	243.263	-0.513	1	0	endogenous,in-vitro	BBAFHM
NC(=O)CC[C@H](N)C(=O)N1CCCC1C(=O)[O-]	ZINC000069486767	574415844	/nfs/dbraw/zinc/41/58/44/574415844.db2.gz	VEQYQVNSEWPRGD-LURJTMIESA-N	-1	3	243.263	-0.513	1	0	endogenous,in-vitro	BBAFHM
CC(C)C(NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-]	ZINC000069486790	574415830	/nfs/dbraw/zinc/41/58/30/574415830.db2.gz	MVXWUEFGCAHSBI-ZCFIWIBFSA-N	-1	3	245.279	-0.364	1	0	endogenous,in-vitro	BBAFHM
CC(C)C(NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-]	ZINC000069486793	574415828	/nfs/dbraw/zinc/41/58/28/574415828.db2.gz	MVXWUEFGCAHSBI-LURJTMIESA-N	-1	3	245.279	-0.364	1	0	endogenous,in-vitro	BBAFHM
NCC(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000069486918	574415955	/nfs/dbraw/zinc/41/59/55/574415955.db2.gz	NJRWUXGOHCJYNV-UHFFFAOYSA-N	-1	3	212.209	-0.688	1	0	endogenous,in-vitro	BBAFHM
NCC(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000069486918	574415954	/nfs/dbraw/zinc/41/59/54/574415954.db2.gz	NJRWUXGOHCJYNV-UHFFFAOYSA-N	-1	3	212.209	-0.688	1	0	endogenous,in-vitro	BBAFHM
CC(NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-]	ZINC000069487053	574415981	/nfs/dbraw/zinc/41/59/81/574415981.db2.gz	FIXIUKSPVPYMOM-SSDOTTSWSA-N	-1	3	226.236	-0.299	1	0	endogenous,in-vitro	BBAFHM
CC(NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-]	ZINC000069487053	574415980	/nfs/dbraw/zinc/41/59/80/574415980.db2.gz	FIXIUKSPVPYMOM-SSDOTTSWSA-N	-1	3	226.236	-0.299	1	0	endogenous,in-vitro	BBAFHM
CC(NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-]	ZINC000069487056	574415967	/nfs/dbraw/zinc/41/59/67/574415967.db2.gz	FIXIUKSPVPYMOM-ZETCQYMHSA-N	-1	3	226.236	-0.299	1	0	endogenous,in-vitro	BBAFHM
CC(NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-]	ZINC000069487056	574415966	/nfs/dbraw/zinc/41/59/66/574415966.db2.gz	FIXIUKSPVPYMOM-ZETCQYMHSA-N	-1	3	226.236	-0.299	1	0	endogenous,in-vitro	BBAFHM
N[C@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	ZINC000069487064	574415992	/nfs/dbraw/zinc/41/59/92/574415992.db2.gz	QXCUUHOVARMKNX-ZCFIWIBFSA-N	-1	3	212.209	-0.689	1	0	endogenous,in-vitro	BBAFHM
N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	ZINC000069487064	574415991	/nfs/dbraw/zinc/41/59/91/574415991.db2.gz	QXCUUHOVARMKNX-ZCFIWIBFSA-N	-1	3	212.209	-0.689	1	0	endogenous,in-vitro	BBAFHM
N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	ZINC000069487067	574415996	/nfs/dbraw/zinc/41/59/96/574415996.db2.gz	QXCUUHOVARMKNX-LURJTMIESA-N	-1	3	212.209	-0.689	1	0	endogenous,in-vitro	BBAFHM
N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	ZINC000069487067	574415995	/nfs/dbraw/zinc/41/59/95/574415995.db2.gz	QXCUUHOVARMKNX-LURJTMIESA-N	-1	3	212.209	-0.689	1	0	endogenous,in-vitro	BBAFHM
N=C1NC(=O)C(=Cc2c[nH]c(=O)[n-]c2=O)S1	ZINC000073157554	181206400	/nfs/dbraw/zinc/20/64/00/181206400.db2.gz	NNMCXOVNDAAFKV-RJRFIUFISA-N	-1	3	238.228	-0.798	1	0		BBAFHM
C[C@@H](N)C(=O)NC(CCC(N)=O)C(=O)[O-]	ZINC000100385775	574417278	/nfs/dbraw/zinc/41/72/78/574417278.db2.gz	MXBVGWLFZTWQBO-SCSAIBSYSA-N	-1	3	217.225	-1.000	1	0	endogenous,in-vitro	BBAFHM
C[C@H](N)C(=O)NC(CCC(N)=O)C(=O)[O-]	ZINC000100385777	574417310	/nfs/dbraw/zinc/41/73/10/574417310.db2.gz	MXBVGWLFZTWQBO-BYPYZUCNSA-N	-1	3	217.225	-1.000	1	0	endogenous,in-vitro	BBAFHM
C[C@@H](N)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100385792	574417286	/nfs/dbraw/zinc/41/72/86/574417286.db2.gz	APIVQLQYANRANJ-RXMQYKEDSA-N	-1	3	226.236	-0.299	1	0	endogenous,in-vitro	BBAFHM
C[C@@H](N)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100385792	574417285	/nfs/dbraw/zinc/41/72/85/574417285.db2.gz	APIVQLQYANRANJ-RXMQYKEDSA-N	-1	3	226.236	-0.299	1	0	endogenous,in-vitro	BBAFHM
C[C@H](N)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100385795	574417300	/nfs/dbraw/zinc/41/73/00/574417300.db2.gz	APIVQLQYANRANJ-YFKPBYRVSA-N	-1	3	226.236	-0.299	1	0	endogenous,in-vitro	BBAFHM
C[C@H](N)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100385795	574417299	/nfs/dbraw/zinc/41/72/99/574417299.db2.gz	APIVQLQYANRANJ-YFKPBYRVSA-N	-1	3	226.236	-0.299	1	0	endogenous,in-vitro	BBAFHM
CC(NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-]	ZINC000100386383	574417524	/nfs/dbraw/zinc/41/75/24/574417524.db2.gz	YJUKZBANZGGIQI-RXMQYKEDSA-N	-1	3	217.225	-1.000	1	0	endogenous,in-vitro	BBAFHM
CC(NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-]	ZINC000100386385	571805486	/nfs/dbraw/zinc/80/54/86/571805486.db2.gz	YJUKZBANZGGIQI-YFKPBYRVSA-N	-1	3	217.225	-1.000	1	0	endogenous,in-vitro	BBAFHM
CC[C@@H](C)[C@@H](N)C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100386980	574417724	/nfs/dbraw/zinc/41/77/24/574417724.db2.gz	WPWKMTFJAYYFFZ-SVGQVSJJSA-N	-1	3	245.279	-0.364	1	0	endogenous,in-vitro	BBAFHM
CC[C@H](C)[C@@H](N)C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100386982	574417746	/nfs/dbraw/zinc/41/77/46/574417746.db2.gz	WPWKMTFJAYYFFZ-YLWLKBPMSA-N	-1	3	245.279	-0.364	1	0	endogenous,in-vitro	BBAFHM
CC[C@@H](C)[C@H](N)C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100386986	574417726	/nfs/dbraw/zinc/41/77/26/574417726.db2.gz	WPWKMTFJAYYFFZ-XRGYYRRGSA-N	-1	3	245.279	-0.364	1	0	endogenous,in-vitro	BBAFHM
CC[C@H](C)[C@H](N)C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100386988	574417759	/nfs/dbraw/zinc/41/77/59/574417759.db2.gz	WPWKMTFJAYYFFZ-XNCJUZBTSA-N	-1	3	245.279	-0.364	1	0	endogenous,in-vitro	BBAFHM
CC[C@@H](C)[C@@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100387161	574417824	/nfs/dbraw/zinc/41/78/24/574417824.db2.gz	RZSKOTMHPGLDQY-IYSWYEEDSA-N	-1	3	218.253	-0.247	1	0	endogenous,in-vitro	BBAFHM
CC[C@H](C)[C@@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100387163	574417850	/nfs/dbraw/zinc/41/78/50/574417850.db2.gz	RZSKOTMHPGLDQY-CAHLUQPWSA-N	-1	3	218.253	-0.247	1	0	endogenous,in-vitro	BBAFHM
CC[C@@H](C)[C@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100387165	571806853	/nfs/dbraw/zinc/80/68/53/571806853.db2.gz	RZSKOTMHPGLDQY-VDTYLAMSSA-N	-1	3	218.253	-0.247	1	0	endogenous,in-vitro	BBAFHM
CC[C@H](C)[C@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100387168	574417862	/nfs/dbraw/zinc/41/78/62/574417862.db2.gz	RZSKOTMHPGLDQY-FSPLSTOPSA-N	-1	3	218.253	-0.247	1	0	endogenous,in-vitro	BBAFHM
CC(C)C[C@@H](N)C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100387254	574417934	/nfs/dbraw/zinc/41/79/34/574417934.db2.gz	RAKURAODZXWNMS-ZCFIWIBFSA-N	-1	3	245.279	-0.364	1	0	endogenous,in-vitro	BBAFHM
CC(C)C[C@H](N)C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100387256	574417922	/nfs/dbraw/zinc/41/79/22/574417922.db2.gz	RAKURAODZXWNMS-LURJTMIESA-N	-1	3	245.279	-0.364	1	0	endogenous,in-vitro	BBAFHM
CC(C)C[C@@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100387340	574417910	/nfs/dbraw/zinc/41/79/10/574417910.db2.gz	TZXZMZCCXFKKQT-ZCFIWIBFSA-N	-1	3	218.253	-0.247	1	0	endogenous,in-vitro	BBAFHM
CC(C)C[C@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100387342	574417920	/nfs/dbraw/zinc/41/79/20/574417920.db2.gz	TZXZMZCCXFKKQT-LURJTMIESA-N	-1	3	218.253	-0.247	1	0	endogenous,in-vitro	BBAFHM
CSCC[C@@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100387650	574418060	/nfs/dbraw/zinc/41/80/60/574418060.db2.gz	PNZABGPXQPYNBQ-RXMQYKEDSA-N	-1	3	236.293	-0.540	1	0	endogenous,in-vitro	BBAFHM
CSCC[C@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100387655	574418062	/nfs/dbraw/zinc/41/80/62/574418062.db2.gz	PNZABGPXQPYNBQ-YFKPBYRVSA-N	-1	3	236.293	-0.540	1	0	endogenous,in-vitro	BBAFHM
CC(C)[C@@H](N)C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100388774	574418388	/nfs/dbraw/zinc/41/83/88/574418388.db2.gz	ABAKPZCTJXJSIP-SSDOTTSWSA-N	-1	3	231.252	-0.754	1	0	endogenous,in-vitro	BBAFHM
CC(C)[C@H](N)C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100388777	574418364	/nfs/dbraw/zinc/41/83/64/574418364.db2.gz	ABAKPZCTJXJSIP-ZETCQYMHSA-N	-1	3	231.252	-0.754	1	0	endogenous,in-vitro	BBAFHM
CC(C)[C@@H](N)C(=O)NC(CCC(N)=O)C(=O)[O-]	ZINC000100388794	571811012	/nfs/dbraw/zinc/81/10/12/571811012.db2.gz	MWASZALLVHRTQV-MRVPVSSYSA-N	-1	3	245.279	-0.364	1	0	endogenous,in-vitro	BBAFHM
CC(C)[C@H](N)C(=O)NC(CCC(N)=O)C(=O)[O-]	ZINC000100388796	574418402	/nfs/dbraw/zinc/41/84/02/574418402.db2.gz	MWASZALLVHRTQV-QMMMGPOBSA-N	-1	3	245.279	-0.364	1	0	endogenous,in-vitro	BBAFHM
CC(C)[C@@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100388862	574418420	/nfs/dbraw/zinc/41/84/20/574418420.db2.gz	QXWAMHNLGJUKCO-ZCFIWIBFSA-N	-1	3	204.226	-0.637	1	0	endogenous,in-vitro	BBAFHM
CC(C)[C@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100388865	574418418	/nfs/dbraw/zinc/41/84/18/574418418.db2.gz	QXWAMHNLGJUKCO-LURJTMIESA-N	-1	3	204.226	-0.637	1	0	endogenous,in-vitro	BBAFHM
CC(C)[C@@H](N)C(=O)NC(C(=O)[O-])[C@@H](C)O	ZINC000100388870	574418448	/nfs/dbraw/zinc/41/84/48/574418448.db2.gz	LJRUHLUCBWHPHN-PHDIDXHHSA-N	-1	3	218.253	-0.248	1	0	endogenous,in-vitro	BBAFHM
CC(C)[C@@H](N)C(=O)NC(C(=O)[O-])[C@H](C)O	ZINC000100388873	574418460	/nfs/dbraw/zinc/41/84/60/574418460.db2.gz	LJRUHLUCBWHPHN-NTSWFWBYSA-N	-1	3	218.253	-0.248	1	0	endogenous,in-vitro	BBAFHM
CC(C)[C@H](N)C(=O)NC(C(=O)[O-])[C@@H](C)O	ZINC000100388878	574418474	/nfs/dbraw/zinc/41/84/74/574418474.db2.gz	LJRUHLUCBWHPHN-RITPCOANSA-N	-1	3	218.253	-0.248	1	0	endogenous,in-vitro	BBAFHM
CC(C)[C@H](N)C(=O)NC(C(=O)[O-])[C@H](C)O	ZINC000100388880	571811894	/nfs/dbraw/zinc/81/18/94/571811894.db2.gz	LJRUHLUCBWHPHN-WDSKDSINSA-N	-1	3	218.253	-0.248	1	0	endogenous,in-vitro	BBAFHM
CC(C)n1c2c([nH]c1=S)n(C)c(=O)[n-]c2=O	ZINC000102903132	188150597	/nfs/dbraw/zinc/15/05/97/188150597.db2.gz	GPPWUFQLDWDLNF-YFKPBYRVSA-N	-1	3	240.288	-0.056	1	0		BBAFHM
O=C([O-])[C@@H]1CC2=c3ccccc3=N[C@@H]2CN1	ZINC000095080146	344333013	/nfs/dbraw/zinc/33/30/13/344333013.db2.gz	BAZCPGAVAUGEOA-WDEREUQCSA-N	-1	3	216.240	-0.714	2	0		BBAFHM
O=C([O-])[C@@H]1CC2=c3ccccc3=N[C@H]2CN1	ZINC000095080147	347259553	/nfs/dbraw/zinc/25/95/53/347259553.db2.gz	BAZCPGAVAUGEOA-QWRGUYRKSA-N	-1	3	216.240	-0.714	2	0		BBAFHM
O=C([O-])[C@H]1CC2=c3ccccc3=N[C@@H]2CN1	ZINC000095080148	347259197	/nfs/dbraw/zinc/25/91/97/347259197.db2.gz	BAZCPGAVAUGEOA-GHMZBOCLSA-N	-1	3	216.240	-0.714	2	0		BBAFHM
O=C([O-])[C@H]1CC2=c3ccccc3=N[C@H]2CN1	ZINC000095080149	347259300	/nfs/dbraw/zinc/25/93/00/347259300.db2.gz	BAZCPGAVAUGEOA-MNOVXSKESA-N	-1	3	216.240	-0.714	2	0		BBAFHM
CCOC(=O)[C@@H]1CSCCS(=O)(=O)[N-]1	ZINC000061931153	170259762	/nfs/dbraw/zinc/25/97/62/170259762.db2.gz	KRTVQKROIYSURY-LURJTMIESA-N	-1	3	239.318	-0.416	3	0		BBAFHM