smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1cc(=O)n(C)c(=O)[n-]1	15116071	572033038	/nfs/dbraw/zinc/03/30/38/572033038.db2.gz	RHDCKHLARXDWOM-UHFFFAOYSA-N	-1	3	184.151	-1.140	50	0		AAAAHM
NC1CN(CC(=O)[O-])C1	83635892	573574666	/nfs/dbraw/zinc/57/46/66/573574666.db2.gz	WDFAHNDQAUNNHH-UHFFFAOYSA-N	-1	3	130.147	-1.286	50	0		AAAAHM
C[C@@H](NC(=O)CN)C(=O)[O-]	1605215	574411293	/nfs/dbraw/zinc/41/12/93/574411293.db2.gz	VPZXBVLAVMBEQI-GSVOUGTGSA-N	-1	3	146.146	-1.466	50	0	endogenous,in-vitro	AAAAHM
C[C@H](NC(=O)CN)C(=O)[O-]	1730665	574411481	/nfs/dbraw/zinc/41/14/81/574411481.db2.gz	VPZXBVLAVMBEQI-VKHMYHEASA-N	-1	3	146.146	-1.466	50	0	endogenous,in-vitro	AAAAHM
Cn1nnc(C[C@H](N)C(=O)[O-])n1	212464709	582547139	/nfs/dbraw/zinc/54/71/39/582547139.db2.gz	KPLDEWICBOIBAF-VKHMYHEASA-N	-1	3	171.160	-1.836	50	0		AAAAHM
Cn1nnc(C[C@@H](N)C(=O)[O-])n1	212464767	583455087	/nfs/dbraw/zinc/45/50/87/583455087.db2.gz	KPLDEWICBOIBAF-GSVOUGTGSA-N	-1	3	171.160	-1.836	50	0		AAAAHM
O=c1[n-]c(=O)c(N2CCOCC2)c[nH]1	55860	132178010	/nfs/dbraw/zinc/17/80/10/132178010.db2.gz	SIVJYKAWVLZRSX-UHFFFAOYSA-N	-1	3	197.194	-1.100	50	0	in-vitro	AAAAHM
O=c1[n-]c(=O)c(N2CCNCC2)n[nH]1	3276912	132180656	/nfs/dbraw/zinc/18/06/56/132180656.db2.gz	LUMLFVIIRMRLLW-UHFFFAOYSA-N	-1	3	197.198	-2.132	50	0		AAAAHM
O=c1cc(N2CCOCC2)[nH]c(=O)[n-]1	5670157	132181547	/nfs/dbraw/zinc/18/15/47/132181547.db2.gz	WIUZPFOTDMLSHR-UHFFFAOYSA-N	-1	3	197.194	-1.100	50	0		AAAAHM
O=c1[n-]c(=O)n(CCO)c2nonc12	1508184	342946202	/nfs/dbraw/zinc/94/62/02/342946202.db2.gz	KMFKULVKANONEM-UHFFFAOYSA-N	-1	3	198.138	-1.935	50	0	biogenic	AAAAHM
CNCC(=O)N[C@H](C)C(=O)[O-]	2169804	342970797	/nfs/dbraw/zinc/97/07/97/342970797.db2.gz	GDVFPUCAXGAXQW-SCSAIBSYSA-N	-1	3	160.173	-1.205	50	0		AAAAHM
CN(CCO)c1c[nH]c(=O)[n-]c1=O	4827201	342996140	/nfs/dbraw/zinc/99/61/40/342996140.db2.gz	GPZJYRFPZUZBFK-UHFFFAOYSA-N	-1	3	185.183	-1.508	50	0		AAAAHM
CC(=O)NCc1cc(=O)[n-]c(=O)[nH]1	95617049	166274525	/nfs/dbraw/zinc/27/45/25/166274525.db2.gz	XUQNOSOIAOVPPA-UHFFFAOYSA-N	-1	3	183.167	-1.301	50	0		AAAAHM
CC(=O)NCc1c[nH]c(=O)[n-]c1=O	1696097	166275146	/nfs/dbraw/zinc/27/51/46/166275146.db2.gz	ORCCXNCUXRNAAS-UHFFFAOYSA-N	-1	3	183.167	-1.301	50	0		AAAAHM
CC(=O)Nc1nonc1[N-]CC(N)=O	1052724	166285381	/nfs/dbraw/zinc/28/53/81/166285381.db2.gz	IQBODEFVSFEQPZ-UHFFFAOYSA-N	-1	3	199.170	-1.075	50	0		AAAAHM
CC(=O)OC[C@H](N)C(=O)[O-]	895446	166288185	/nfs/dbraw/zinc/28/81/85/166288185.db2.gz	VZXPDPZARILFQX-BYPYZUCNSA-N	-1	3	147.130	-1.039	50	0	endogenous,in-man	AAAAHM
CC(=O)OC[C@@H](N)C(=O)[O-]	1747043	166288776	/nfs/dbraw/zinc/28/87/76/166288776.db2.gz	VZXPDPZARILFQX-SCSAIBSYSA-N	-1	3	147.130	-1.039	50	0	biogenic,in-vivo	AAAAHM
CN1C(=O)N(C)C(=O)C([O-])(O)C1=O	967229	167896073	/nfs/dbraw/zinc/89/60/73/167896073.db2.gz	QYIATEHJKKPHTE-UHFFFAOYSA-N	-1	3	188.139	-2.282	50	0		AAAAHM
C[NH2+]Cc1c(C(=O)[O-])[nH]c(=O)[n-]c1=O	96232165	168014395	/nfs/dbraw/zinc/01/43/95/168014395.db2.gz	JNFPEZNCAVQFNW-UHFFFAOYSA-N	-1	3	199.166	-1.519	50	0		AAAAHM
COC(=O)C[C@@H](N)C(=O)[O-]	2560671	168095217	/nfs/dbraw/zinc/09/52/17/168095217.db2.gz	SBRYFUVVWOMLLP-GSVOUGTGSA-N	-1	3	147.130	-1.039	50	0	in-vitro	AAAAHM
COC(=O)C[C@@H]1NC(=O)[N-]C1=O	1431716	168095411	/nfs/dbraw/zinc/09/54/11/168095411.db2.gz	AKRQTHKSKXPEHD-VKHMYHEASA-N	-1	3	172.140	-1.243	50	0		AAAAHM
COC(=O)C[C@H](N)C(=O)[O-]	1708458	168097035	/nfs/dbraw/zinc/09/70/35/168097035.db2.gz	SBRYFUVVWOMLLP-VKHMYHEASA-N	-1	3	147.130	-1.039	50	0	in-vitro	AAAAHM
COC(=O)C[C@H]1NC(=O)[N-]C1=O	1431717	168097425	/nfs/dbraw/zinc/09/74/25/168097425.db2.gz	AKRQTHKSKXPEHD-GSVOUGTGSA-N	-1	3	172.140	-1.243	50	0		AAAAHM
COC(=O)c1c[nH]c(=O)[n-]c1=O	1608199	168126847	/nfs/dbraw/zinc/12/68/47/168126847.db2.gz	LNFWHIMRFZBBFO-UHFFFAOYSA-N	-1	3	170.124	-1.150	50	0		AAAAHM
COC(=O)c1cc(=O)[n-]c(=O)[nH]1	403536	168127006	/nfs/dbraw/zinc/12/70/06/168127006.db2.gz	UUTDWTOZAWFKFW-UHFFFAOYSA-N	-1	3	170.124	-1.150	50	0	in-vitro	AAAAHM
COn1cc(C(C)=O)c([O-])nc1=O	3116874	168290420	/nfs/dbraw/zinc/29/04/20/168290420.db2.gz	BMUKHKDMYXXBBP-UHFFFAOYSA-N	-1	3	184.151	-1.202	50	0		AAAAHM
COn1cc(C(C)=O)c(=O)[n-]c1=O	3116874	168290425	/nfs/dbraw/zinc/29/04/25/168290425.db2.gz	BMUKHKDMYXXBBP-UHFFFAOYSA-N	-1	3	184.151	-1.202	50	0		AAAAHM
CS(=O)(=O)CC[C@H](N)C(=O)[O-]	1691392	168291636	/nfs/dbraw/zinc/29/16/36/168291636.db2.gz	UCUNFLYVYCGDHP-BYPYZUCNSA-N	-1	3	181.213	-1.167	50	0	in-vivo	AAAAHM
CS(=O)(=O)CC[C@@H](N)C(=O)[O-]	1845663	168292340	/nfs/dbraw/zinc/29/23/40/168292340.db2.gz	UCUNFLYVYCGDHP-SCSAIBSYSA-N	-1	3	181.213	-1.167	50	0	in-vivo	AAAAHM
C[C@@H](N)C(=O)NCC(=O)[O-]	1575492	168357466	/nfs/dbraw/zinc/35/74/66/168357466.db2.gz	CXISPYVYMQWFLE-GSVOUGTGSA-N	-1	3	146.146	-1.466	50	0	endogenous,in-man	AAAAHM
C[C@@H](N)C(=O)N[C@H](CO)C(=O)[O-]	1575552	168357634	/nfs/dbraw/zinc/35/76/34/168357634.db2.gz	IPWKGIFRRBGCJO-QWWZWVQMSA-N	-1	3	176.172	-2.105	50	0	endogenous,in-man	AAAAHM
C[C@@H](N)C(=O)N[C@@H](CO)C(=O)[O-]	1575550	168358398	/nfs/dbraw/zinc/35/83/98/168358398.db2.gz	IPWKGIFRRBGCJO-DMTCNVIQSA-N	-1	3	176.172	-2.105	50	0	endogenous,in-man	AAAAHM
C[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	4533814	168358479	/nfs/dbraw/zinc/35/84/79/168358479.db2.gz	BUQICHWNXBIBOG-WDCZJNDASA-N	-1	3	190.199	-1.716	50	0	endogenous,in-man	AAAAHM
C[C@@H](N)C(=O)N[C@H](C)C(=O)[O-]	1532807	168358513	/nfs/dbraw/zinc/35/85/13/168358513.db2.gz	DEFJQIDDEAULHB-QWWZWVQMSA-N	-1	3	160.173	-1.077	50	0	endogenous,in-man	AAAAHM
C[C@@H](N)C(=O)NCCC(=O)[O-]	2556514	168358695	/nfs/dbraw/zinc/35/86/95/168358695.db2.gz	LHMWTJPMNYKPGC-SCSAIBSYSA-N	-1	3	160.173	-1.076	50	0		AAAAHM
C[C@@H](O)CNc1c[nH]c(=O)[n-]c1=O	4827211	168396302	/nfs/dbraw/zinc/39/63/02/168396302.db2.gz	NLRZFYMKBQGPJZ-SCSAIBSYSA-N	-1	3	185.183	-1.144	50	0		AAAAHM
C[C@@H](O)[C@H]1NC(=O)[N-]C1=O	32627965	168398916	/nfs/dbraw/zinc/39/89/16/168398916.db2.gz	RYOMFXACAPZPIU-PWNYCUMCSA-N	-1	3	144.130	-1.425	50	0	in-vitro	AAAAHM
C[C@@H](O)[C@H](NC(=O)CN)C(=O)[O-]	1605652	168399046	/nfs/dbraw/zinc/39/90/46/168399046.db2.gz	OLIFSFOFKGKIRH-WUJLRWPWSA-N	-1	3	176.172	-2.105	50	0	endogenous,in-man	AAAAHM
C[C@@H](O)[C@@H]1NC(=O)[N-]C1=O	32627960	168399388	/nfs/dbraw/zinc/39/93/88/168399388.db2.gz	RYOMFXACAPZPIU-GBXIJSLDSA-N	-1	3	144.130	-1.425	50	0	in-vitro	AAAAHM
Cc1[nH]c(=O)[n-]c(=O)c1N	399478	168697126	/nfs/dbraw/zinc/69/71/26/168697126.db2.gz	FNSSATCDUXTALE-UHFFFAOYSA-N	-1	3	141.130	-1.046	50	0	in-vitro	AAAAHM
Cn1c(=O)[n-]c2[nH]c(=O)n(C)c2c1=O	100034396	169028986	/nfs/dbraw/zinc/02/89/86/169028986.db2.gz	NOFNCLGCUJJPKU-UHFFFAOYSA-N	-1	3	196.166	-1.746	50	0	endogenous,world	AAAAHM
Cn1c(=O)[nH]c2[n-]c(=O)n(C)c2c1=O	100034396	169028987	/nfs/dbraw/zinc/02/89/87/169028987.db2.gz	NOFNCLGCUJJPKU-UHFFFAOYSA-N	-1	3	196.166	-1.746	50	0	endogenous,world	AAAAHM
Cn1c([O-])c2[nH]cnc2nc1=O	13517144	169029131	/nfs/dbraw/zinc/02/91/31/169029131.db2.gz	MVOYJPOZRLFTCP-UHFFFAOYSA-N	-1	3	166.140	-1.050	50	0	endogenous,world	AAAAHM
Cn1c(=O)[n-]c2c(=O)[nH]c(=O)[nH]c21	2584391	169029316	/nfs/dbraw/zinc/02/93/16/169029316.db2.gz	XJEJWDFDVPDMAS-UHFFFAOYSA-N	-1	3	182.139	-1.345	50	0	endogenous,world	AAAAHM
Cn1cc(C(N)=O)c(=O)[n-]c1=O	12505657	169037057	/nfs/dbraw/zinc/03/70/57/169037057.db2.gz	HKELWXCXPBFGRR-UHFFFAOYSA-N	-1	3	169.140	-1.828	50	0		AAAAHM
Cn1cc(S(=O)(=O)[N-]N)cn1	12357840	169042172	/nfs/dbraw/zinc/04/21/72/169042172.db2.gz	UUVRPOSGNDBAGM-UHFFFAOYSA-N	-1	3	176.201	-1.428	50	0		AAAAHM
N=NC(N)[N-][N+](=O)[O-]	100069423	169142934	/nfs/dbraw/zinc/14/29/34/169142934.db2.gz	LWPLPMSGDZDOLW-UHFFFAOYSA-N	-1	3	119.084	-1.834	50	0		AAAAHM
NC(=O)CNCCS(=O)(=O)[O-]	1659811	169150516	/nfs/dbraw/zinc/15/05/16/169150516.db2.gz	DBXNUXBLKRLWFA-UHFFFAOYSA-N	-1	3	182.201	-2.051	50	0	in-vitro	AAAAHM
NC(=O)C[C@@H]1NC(=O)[N-]C1=O	6644719	169152519	/nfs/dbraw/zinc/15/25/19/169152519.db2.gz	HCHODUQYFOQMJB-REOHCLBHSA-N	-1	3	157.129	-1.930	50	0		AAAAHM
NC(=O)C[C@@H](N)C(=O)[O-]	1529313	169152979	/nfs/dbraw/zinc/15/29/79/169152979.db2.gz	DCXYFEDJOCDNAF-UWTATZPHSA-N	-1	3	132.119	-1.726	50	0	endogenous,in-man	AAAAHM
NC(=O)C[C@H](N)C(=O)[O-]	1532556	169153209	/nfs/dbraw/zinc/15/32/09/169153209.db2.gz	DCXYFEDJOCDNAF-REOHCLBHSA-N	-1	3	132.119	-1.726	50	0	endogenous,world	AAAAHM
NC(=O)C[C@H]1NC(=O)[N-]C1=O	6644715	169155327	/nfs/dbraw/zinc/15/53/27/169155327.db2.gz	HCHODUQYFOQMJB-UWTATZPHSA-N	-1	3	157.129	-1.930	50	0		AAAAHM
NC(=O)N1CCN2C(=O)[N-]C(=O)[C@H]2C1	57218591	169155925	/nfs/dbraw/zinc/15/59/25/169155925.db2.gz	GVSOSBLMURPMIE-SCSAIBSYSA-N	-1	3	198.182	-1.699	50	0	in-vitro	AAAAHM
NC(=O)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1	57218590	169156222	/nfs/dbraw/zinc/15/62/22/169156222.db2.gz	GVSOSBLMURPMIE-BYPYZUCNSA-N	-1	3	198.182	-1.699	50	0	in-vitro	AAAAHM
NC(=O)NC[C@H](N)C(=O)[O-]	1531037	169157458	/nfs/dbraw/zinc/15/74/58/169157458.db2.gz	GZYFIMLSHBLMKF-REOHCLBHSA-N	-1	3	147.134	-1.933	50	0	biogenic,in-vitro	AAAAHM
NC(=O)NC[C@@H](N)C(=O)[O-]	1599720	169158040	/nfs/dbraw/zinc/15/80/40/169158040.db2.gz	GZYFIMLSHBLMKF-UWTATZPHSA-N	-1	3	147.134	-1.933	50	0	in-vitro	AAAAHM
NC(=O)OC[C@@H](N)C(=O)[O-]	1716967	169159513	/nfs/dbraw/zinc/15/95/13/169159513.db2.gz	MYFVWSDZEBSNKM-UWTATZPHSA-N	-1	3	148.118	-1.506	50	0	in-vitro	AAAAHM
NC(=O)OC[C@H](N)C(=O)[O-]	1529574	169159708	/nfs/dbraw/zinc/15/97/08/169159708.db2.gz	MYFVWSDZEBSNKM-REOHCLBHSA-N	-1	3	148.118	-1.506	50	0	in-vitro	AAAAHM
NC(=O)[C@@H](N)CCC(=O)[O-]	2508203	169159792	/nfs/dbraw/zinc/15/97/92/169159792.db2.gz	AEFLONBTGZFSGQ-VKHMYHEASA-N	-1	3	146.146	-1.336	50	0	in-vivo	AAAAHM
NC(=O)[C@@H](N)CC(=O)[O-]	2516163	169160113	/nfs/dbraw/zinc/16/01/13/169160113.db2.gz	PMLJIHNCYNOQEQ-REOHCLBHSA-N	-1	3	132.119	-1.726	50	0	in-vitro	AAAAHM
NC(=O)[C@@H]1C[C@H](C(=O)[O-])CCN1	78210685	169161679	/nfs/dbraw/zinc/16/16/79/169161679.db2.gz	HMWYLAHYGDAPJG-UHNVWZDZSA-N	-1	3	172.184	-1.076	50	0	in-vitro	AAAAHM
NC(=O)[C@@H]1C[C@@H](C(=O)[O-])CCN1	78210687	169161686	/nfs/dbraw/zinc/16/16/86/169161686.db2.gz	HMWYLAHYGDAPJG-WHFBIAKZSA-N	-1	3	172.184	-1.076	50	0	in-vitro	AAAAHM
NC(=O)c1[nH]c(=O)[nH]c1[O-]	1644968	169161728	/nfs/dbraw/zinc/16/17/28/169161728.db2.gz	FJCLSLJIRFXGHB-SFOWXEAESA-N	-1	3	143.102	-2.320	50	0	in-vitro	AAAAHM
NC(=O)C1NC(=O)[N-]C1=O	1644968	169161729	/nfs/dbraw/zinc/16/17/29/169161729.db2.gz	FJCLSLJIRFXGHB-SFOWXEAESA-N	-1	3	143.102	-2.320	50	0	in-vitro	AAAAHM
NC(=O)[C@H](N)CC(=O)[O-]	1607276	169162018	/nfs/dbraw/zinc/16/20/18/169162018.db2.gz	PMLJIHNCYNOQEQ-UWTATZPHSA-N	-1	3	132.119	-1.726	50	0	in-vitro	AAAAHM
NC(=O)[C@H](N)CCC(=O)[O-]	2560808	169162427	/nfs/dbraw/zinc/16/24/27/169162427.db2.gz	AEFLONBTGZFSGQ-GSVOUGTGSA-N	-1	3	146.146	-1.336	50	0	in-vitro	AAAAHM
NC(=O)[C@H]1C[C@H](C(=O)[O-])CCN1	78210686	169163696	/nfs/dbraw/zinc/16/36/96/169163696.db2.gz	HMWYLAHYGDAPJG-RFZPGFLSSA-N	-1	3	172.184	-1.076	50	0	in-vitro	AAAAHM
NC(=O)c1cc(=O)[n-]c(=O)[nH]1	1694015	169163847	/nfs/dbraw/zinc/16/38/47/169163847.db2.gz	HKFHIZASFFTQOK-UHFFFAOYSA-N	-1	3	155.113	-1.426	50	0	in-vitro	AAAAHM
NC(=O)[C@H]1C[C@@H](C(=O)[O-])CCN1	78210688	169164152	/nfs/dbraw/zinc/16/41/52/169164152.db2.gz	HMWYLAHYGDAPJG-CRCLSJGQSA-N	-1	3	172.184	-1.076	50	0	in-vitro	AAAAHM
NC(=O)c1[nH]c(=O)[nH]c1[O-]	5023875	169164234	/nfs/dbraw/zinc/16/42/34/169164234.db2.gz	FJCLSLJIRFXGHB-PVQJCKRUSA-N	-1	3	143.102	-2.320	50	0	in-vitro	AAAAHM
NC(=O)C1NC(=O)[N-]C1=O	5023875	169164235	/nfs/dbraw/zinc/16/42/35/169164235.db2.gz	FJCLSLJIRFXGHB-PVQJCKRUSA-N	-1	3	143.102	-2.320	50	0	in-vitro	AAAAHM
NCC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	1813010	169174260	/nfs/dbraw/zinc/17/42/60/169174260.db2.gz	FUESBOMYALLFNI-VKHMYHEASA-N	-1	3	189.171	-2.610	50	0	endogenous,in-man	AAAAHM
NCC(=O)NCCC(=O)[O-]	1637970	169174720	/nfs/dbraw/zinc/17/47/20/169174720.db2.gz	YOKCETMQAPIAGM-UHFFFAOYSA-N	-1	3	146.146	-1.464	50	0		AAAAHM
NCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	1575497	169175034	/nfs/dbraw/zinc/17/50/34/169175034.db2.gz	ZJQXGJBINIMBOY-UHNVWZDZSA-N	-1	3	188.183	-2.009	50	0	endogenous,in-man	AAAAHM
NCC(=O)NCCCC(=O)[O-]	1737943	169175272	/nfs/dbraw/zinc/17/52/72/169175272.db2.gz	FNSFAHRUVVKKMM-UHFFFAOYSA-N	-1	3	160.173	-1.074	50	0	in-vitro	AAAAHM
NCCSc1n[nH]c(=O)[n-]c1=O	34702412	169192697	/nfs/dbraw/zinc/19/26/97/169192697.db2.gz	FJURYGDHOBCASN-UHFFFAOYSA-N	-1	3	188.212	-1.079	50	0		AAAAHM
[NH3+]CCc1nc([O-])cc(=O)[n-]1	19089248	169200268	/nfs/dbraw/zinc/20/02/68/169200268.db2.gz	FOVOXSRFVWPYGG-UHFFFAOYSA-N	-1	3	155.157	-1.023	50	0	in-vitro	AAAAHM
NCCn1[n-]c(=O)ccc1=O	19798159	169201154	/nfs/dbraw/zinc/20/11/54/169201154.db2.gz	KCIFZAWTIOZTBL-UHFFFAOYSA-N	-1	3	155.157	-1.092	50	0	in-vitro	AAAAHM
NCc1cn(CC(=O)[O-])nn1	78210675	169226348	/nfs/dbraw/zinc/22/63/48/169226348.db2.gz	WKJUOKXLBVVNAP-UHFFFAOYSA-N	-1	3	156.145	-1.179	50	0	in-vitro	AAAAHM
NN1CC(=O)[N-]C1=O	4206650	169234110	/nfs/dbraw/zinc/23/41/10/169234110.db2.gz	KVYKDNGUEZRPGJ-UHFFFAOYSA-N	-1	3	115.092	-1.588	50	0	in-vitro	AAAAHM
NNc1cc(=O)[n-]c(=O)[nH]1	2573586	169237640	/nfs/dbraw/zinc/23/76/40/169237640.db2.gz	ZHNIRIANAAPGDH-UHFFFAOYSA-N	-1	3	142.118	-1.651	50	0	in-vitro	AAAAHM
NNc1nc(N)cc(=O)[n-]1	36644131	169238297	/nfs/dbraw/zinc/23/82/97/169238297.db2.gz	WKEKLUNEDDPJSX-UHFFFAOYSA-N	-1	3	141.134	-1.362	50	0		AAAAHM
N[C@@H](C(=O)[O-])[C@H]1CCS(=O)(=O)C1	38084881	169241423	/nfs/dbraw/zinc/24/14/23/169241423.db2.gz	PNUCQEVTIYHOEJ-CRCLSJGQSA-N	-1	3	193.224	-1.167	50	0	in-vitro	AAAAHM
N[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO	2384917	169242030	/nfs/dbraw/zinc/24/20/30/169242030.db2.gz	UFYKDFXCZBTLOO-TXICZTDVSA-N	-1	3	195.171	-3.527	50	0	endogenous,in-vitro	AAAAHM
N[C@@H](C(=O)[O-])[C@@H]1CCS(=O)(=O)C1	38084880	169242198	/nfs/dbraw/zinc/24/21/98/169242198.db2.gz	PNUCQEVTIYHOEJ-RFZPGFLSSA-N	-1	3	193.224	-1.167	50	0	in-vitro	AAAAHM
N[C@@H](CN1CCOCC1)C(=O)[O-]	39122093	169244123	/nfs/dbraw/zinc/24/41/23/169244123.db2.gz	XQBWWSOQRZVLPX-LURJTMIESA-N	-1	3	174.200	-1.270	50	0	biogenic	AAAAHM
N[C@@H](CN(O)N=O)C(=O)[O-]	4214744	169244513	/nfs/dbraw/zinc/24/45/13/169244513.db2.gz	MLFKVJCWGUZWNV-REOHCLBHSA-N	-1	3	149.106	-1.229	50	0	biogenic,investigational	AAAAHM
N[C@@H](CO)C(=O)[O-]	895034	169244545	/nfs/dbraw/zinc/24/45/45/169244545.db2.gz	MTCFGRXMJLQNBG-REOHCLBHSA-N	-1	3	105.093	-1.609	50	0	endogenous,fda	AAAAHM
N[C@@H](Cn1ccnn1)C(=O)[O-]	82406450	169247296	/nfs/dbraw/zinc/24/72/96/169247296.db2.gz	WSEIPIFXCRDQNL-BYPYZUCNSA-N	-1	3	156.145	-1.310	50	0		AAAAHM
N[C@@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	1689055	169247367	/nfs/dbraw/zinc/24/73/67/169247367.db2.gz	LOPLXECQBMXEBQ-HRFVKAFMSA-N	-1	3	162.145	-1.800	50	0		AAAAHM
N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)[O-]	902159	169247423	/nfs/dbraw/zinc/24/74/23/169247423.db2.gz	WZNJWVWKTVETCG-YFKPBYRVSA-N	-1	3	198.178	-1.034	50	0	biogenic,world	AAAAHM
[NH3+][C@@H](Cc1nnc[n-]1)C(=O)[O-]	6119233	169247546	/nfs/dbraw/zinc/24/75/46/169247546.db2.gz	CAPORZWUTKSILW-VKHMYHEASA-N	-1	3	156.145	-1.241	50	0	in-vitro	AAAAHM
N[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	1689056	169247560	/nfs/dbraw/zinc/24/75/60/169247560.db2.gz	LOPLXECQBMXEBQ-WSOKHJQSSA-N	-1	3	162.145	-1.800	50	0		AAAAHM
N[C@@H](C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	1689056	169247562	/nfs/dbraw/zinc/24/75/62/169247562.db2.gz	LOPLXECQBMXEBQ-WSOKHJQSSA-N	-1	3	162.145	-1.800	50	0		AAAAHM
[NH3+][C@@H](Cc1cnc[n-]c1=O)C(=O)[O-]	32302730	169247703	/nfs/dbraw/zinc/24/77/03/169247703.db2.gz	WAZQYQQNKFUNFO-YFKPBYRVSA-N	-1	3	183.167	-1.276	50	0		AAAAHM
[NH3+][C@@H](Cc1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	8616307	169248015	/nfs/dbraw/zinc/24/80/15/169248015.db2.gz	MADBMKNEPDPYIO-BYPYZUCNSA-N	-1	3	199.166	-1.982	50	0		AAAAHM
N[C@@H](Cn1cncn1)C(=O)[O-]	2555118	169248165	/nfs/dbraw/zinc/24/81/65/169248165.db2.gz	XVWFTOJHOHJIMQ-BYPYZUCNSA-N	-1	3	156.145	-1.310	50	0	biogenic,in-vitro	AAAAHM
N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	901774	169248279	/nfs/dbraw/zinc/24/82/79/169248279.db2.gz	FACUYWPMDKTVFU-BYPYZUCNSA-N	-1	3	199.166	-2.052	50	0	in-vivo	AAAAHM
Nc1c[nH]c(=O)[n-]c1=O	85343588	169251045	/nfs/dbraw/zinc/25/10/45/169251045.db2.gz	QJWJHAUWIGEUAV-UWTATZPHSA-N	-1	3	127.103	-1.366	50	0		AAAAHM
Nc1cnc[n-]c1=O	85346358	169251166	/nfs/dbraw/zinc/25/11/66/169251166.db2.gz	YLSOYOUANUPUCV-GSVOUGTGSA-N	-1	3	111.104	-1.047	50	0		AAAAHM
N[C@@H]1CCN(c2n[nH]c(=O)[n-]c2=O)C1	50244263	169254994	/nfs/dbraw/zinc/25/49/94/169254994.db2.gz	PQEOYPAKMKMPOH-SCSAIBSYSA-N	-1	3	197.198	-2.004	50	0		AAAAHM
N[C@@H]1CS(=O)(=O)C[C@H]1C(=O)[O-]	85224488	169257246	/nfs/dbraw/zinc/25/72/46/169257246.db2.gz	RWVHIVRXZFWJRZ-QWWZWVQMSA-N	-1	3	179.197	-1.557	50	0		AAAAHM
N[C@@H]1CS(=O)(=O)C[C@@H]1C(=O)[O-]	85224485	169257821	/nfs/dbraw/zinc/25/78/21/169257821.db2.gz	RWVHIVRXZFWJRZ-IUYQGCFVSA-N	-1	3	179.197	-1.557	50	0		AAAAHM
N[C@@H]1N=C2[N-]C(=O)N=C2C(=O)N1	85343607	169259899	/nfs/dbraw/zinc/25/98/99/169259899.db2.gz	OSXQHYVRCFCLQV-SCSAIBSYSA-N	-1	3	167.128	-1.874	50	0		AAAAHM
N[C@@]1(C(=O)[O-])CCS(=O)(=O)C1	62962978	169260545	/nfs/dbraw/zinc/26/05/45/169260545.db2.gz	XEUBUJIFAOGRJM-YFKPBYRVSA-N	-1	3	179.197	-1.413	50	0		AAAAHM
N[C@@]1(C(=O)[O-])CCCS(=O)(=O)C1	68939485	169261234	/nfs/dbraw/zinc/26/12/34/169261234.db2.gz	ONIUASQQBSRZKV-LURJTMIESA-N	-1	3	193.224	-1.023	50	0	in-vitro	AAAAHM
N[C@@]1(CC(=O)[O-])CCS(=O)(=O)C1	82762641	169261862	/nfs/dbraw/zinc/26/18/62/169261862.db2.gz	QXVYZMWKLNCBBU-ZCFIWIBFSA-N	-1	3	193.224	-1.023	50	0	in-vitro	AAAAHM
N[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H](O)CO	13533611	169261899	/nfs/dbraw/zinc/26/18/99/169261899.db2.gz	UFYKDFXCZBTLOO-FCAWWPLPSA-N	-1	3	195.171	-3.527	50	0	in-vitro	AAAAHM
N[C@H](C(=O)[O-])[C@@H]1CCS(=O)(=O)C1	38084878	169262070	/nfs/dbraw/zinc/26/20/70/169262070.db2.gz	PNUCQEVTIYHOEJ-UHNVWZDZSA-N	-1	3	193.224	-1.167	50	0	in-vitro	AAAAHM
N[C@H](C(=O)[O-])[C@H]1CCS(=O)(=O)C1	38084879	169262921	/nfs/dbraw/zinc/26/29/21/169262921.db2.gz	PNUCQEVTIYHOEJ-WHFBIAKZSA-N	-1	3	193.224	-1.167	50	0	in-vitro	AAAAHM
N[C@H](CO)C(=O)[O-]	895342	169265337	/nfs/dbraw/zinc/26/53/37/169265337.db2.gz	MTCFGRXMJLQNBG-UWTATZPHSA-N	-1	3	105.093	-1.609	50	0	endogenous,world	AAAAHM
N[C@H](CN1CCOCC1)C(=O)[O-]	39122095	169265854	/nfs/dbraw/zinc/26/58/54/169265854.db2.gz	XQBWWSOQRZVLPX-ZCFIWIBFSA-N	-1	3	174.200	-1.270	50	0	biogenic	AAAAHM
[NH3+][C@H](Cc1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	1708264	169267580	/nfs/dbraw/zinc/26/75/80/169267580.db2.gz	MADBMKNEPDPYIO-SCSAIBSYSA-N	-1	3	199.166	-1.982	50	0		AAAAHM
N[C@H](C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	1689058	169267604	/nfs/dbraw/zinc/26/76/04/169267604.db2.gz	LOPLXECQBMXEBQ-PWNYCUMCSA-N	-1	3	162.145	-1.800	50	0		AAAAHM
[NH3+][C@H](Cc1nnc[n-]1)C(=O)[O-]	6119235	169268353	/nfs/dbraw/zinc/26/83/53/169268353.db2.gz	CAPORZWUTKSILW-GSVOUGTGSA-N	-1	3	156.145	-1.241	50	0	in-vitro	AAAAHM
[NH3+][C@H](Cc1cnc[n-]c1=O)C(=O)[O-]	83275242	169268371	/nfs/dbraw/zinc/26/83/71/169268371.db2.gz	WAZQYQQNKFUNFO-RXMQYKEDSA-N	-1	3	183.167	-1.276	50	0		AAAAHM
N[C@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	3108048	169269424	/nfs/dbraw/zinc/26/94/24/169269424.db2.gz	FACUYWPMDKTVFU-SCSAIBSYSA-N	-1	3	199.166	-2.052	50	0	in-vitro	AAAAHM
N[C@H](Cn1cncn1)C(=O)[O-]	4899548	169269697	/nfs/dbraw/zinc/26/96/97/169269697.db2.gz	XVWFTOJHOHJIMQ-SCSAIBSYSA-N	-1	3	156.145	-1.310	50	0	biogenic	AAAAHM
N[C@H](Cn1ccnn1)C(=O)[O-]	82406451	169270055	/nfs/dbraw/zinc/27/00/55/169270055.db2.gz	WSEIPIFXCRDQNL-SCSAIBSYSA-N	-1	3	156.145	-1.310	50	0		AAAAHM
N[C@H](Cn1ccc(=O)c(O)c1)C(=O)[O-]	3860633	169270135	/nfs/dbraw/zinc/27/01/35/169270135.db2.gz	WZNJWVWKTVETCG-RXMQYKEDSA-N	-1	3	198.178	-1.034	50	0	biogenic,in-vitro	AAAAHM
Nc1c[nH]c(=O)[n-]c1=O	85343591	169270560	/nfs/dbraw/zinc/27/05/60/169270560.db2.gz	QJWJHAUWIGEUAV-REOHCLBHSA-N	-1	3	127.103	-1.366	50	0		AAAAHM
Nc1cnc[n-]c1=O	85346361	169271120	/nfs/dbraw/zinc/27/11/20/169271120.db2.gz	YLSOYOUANUPUCV-VKHMYHEASA-N	-1	3	111.104	-1.047	50	0		AAAAHM
N[C@H]1CCN(c2n[nH]c(=O)[n-]c2=O)C1	50244264	169275058	/nfs/dbraw/zinc/27/50/58/169275058.db2.gz	PQEOYPAKMKMPOH-BYPYZUCNSA-N	-1	3	197.198	-2.004	50	0		AAAAHM
N[C@H]1CS(=O)(=O)C[C@@H]1C(=O)[O-]	85224491	169276535	/nfs/dbraw/zinc/27/65/35/169276535.db2.gz	RWVHIVRXZFWJRZ-IMJSIDKUSA-N	-1	3	179.197	-1.557	50	0		AAAAHM
N[C@H]1CS(=O)(=O)C[C@H]1C(=O)[O-]	85224492	169276638	/nfs/dbraw/zinc/27/66/38/169276638.db2.gz	RWVHIVRXZFWJRZ-DMTCNVIQSA-N	-1	3	179.197	-1.557	50	0		AAAAHM
N[C@H]1N=C2[N-]C(=O)N=C2C(=O)N1	85343603	169279595	/nfs/dbraw/zinc/27/95/95/169279595.db2.gz	OSXQHYVRCFCLQV-BYPYZUCNSA-N	-1	3	167.128	-1.874	50	0		AAAAHM
N[C@]1(CC(=O)[O-])CCS(=O)(=O)C1	82762642	169280398	/nfs/dbraw/zinc/28/03/98/169280398.db2.gz	QXVYZMWKLNCBBU-LURJTMIESA-N	-1	3	193.224	-1.023	50	0	in-vitro	AAAAHM
N[C@]1(C(=O)[O-])CCCS(=O)(=O)C1	68939483	169281184	/nfs/dbraw/zinc/28/11/84/169281184.db2.gz	ONIUASQQBSRZKV-ZCFIWIBFSA-N	-1	3	193.224	-1.023	50	0	in-vitro	AAAAHM
N[C@]1(C(=O)[O-])CCS(=O)(=O)C1	62962979	169281628	/nfs/dbraw/zinc/28/16/28/169281628.db2.gz	XEUBUJIFAOGRJM-RXMQYKEDSA-N	-1	3	179.197	-1.413	50	0		AAAAHM
Nc1c[nH]c(=O)[n-]c1=O	1236370	169283565	/nfs/dbraw/zinc/28/35/65/169283565.db2.gz	BISHACNKZIBDFM-UHFFFAOYSA-N	-1	3	127.103	-1.355	50	0	in-vivo	AAAAHM
Nc1cc(=O)[n-]c(=O)[nH]1	967278	169283716	/nfs/dbraw/zinc/28/37/16/169283716.db2.gz	LNDZXOWGUAIUBG-UHFFFAOYSA-N	-1	3	127.103	-1.355	50	0	in-vitro	AAAAHM
Nc1cc(=O)[n-]c(N)n1	8602956	169284354	/nfs/dbraw/zinc/28/43/54/169284354.db2.gz	SWELIMKTDYHAOY-UHFFFAOYSA-N	-1	3	126.119	-1.066	50	0	world	AAAAHM
Nc1nc(N)c(N)c(=O)[n-]1	18213438	169305264	/nfs/dbraw/zinc/30/52/64/169305264.db2.gz	SYEYEGBZVSWYPK-UHFFFAOYSA-N	-1	3	141.134	-1.484	50	0	in-vitro	AAAAHM
Nc1nc(CO)cc(=O)[n-]1	30678613	169305476	/nfs/dbraw/zinc/30/54/76/169305476.db2.gz	IPINWIPSUBSTMZ-UHFFFAOYSA-N	-1	3	141.130	-1.156	50	0		AAAAHM
NC1=NC(=O)C(N)C([O-])=N1	18156496	169305564	/nfs/dbraw/zinc/30/55/64/169305564.db2.gz	HWSJQFCTYLBBOF-UHFFFAOYSA-N	-1	3	142.118	-1.360	50	0	in-vivo	AAAAHM
Nc1nc2c(c(=O)[n-]1)CNC2	82407789	169307099	/nfs/dbraw/zinc/30/70/99/169307099.db2.gz	KHPNYEPELRXVDI-UHFFFAOYSA-N	-1	3	152.157	-1.045	50	0		AAAAHM
Nc1ncc(CCO)c(=O)[n-]1	17174414	169307851	/nfs/dbraw/zinc/30/78/51/169307851.db2.gz	VSOSGJQIFLDIGJ-UHFFFAOYSA-N	-1	3	155.157	-1.113	50	0		AAAAHM
Nc1nc2nn[n-]c2c(=O)[nH]1	96321491	169307867	/nfs/dbraw/zinc/30/78/67/169307867.db2.gz	LPXQRXLUHJKZIE-UHFFFAOYSA-N	-1	3	152.117	-1.377	50	0	in-vivo,metabolite	AAAAHM
Nc1nc2[n-]nnc2c(=O)[nH]1	96321491	169307868	/nfs/dbraw/zinc/30/78/68/169307868.db2.gz	LPXQRXLUHJKZIE-UHFFFAOYSA-N	-1	3	152.117	-1.377	50	0	in-vivo,metabolite	AAAAHM
Nc1nc2n[n-]nc2c(=O)[nH]1	96321491	169307870	/nfs/dbraw/zinc/30/78/70/169307870.db2.gz	LPXQRXLUHJKZIE-UHFFFAOYSA-N	-1	3	152.117	-1.377	50	0	in-vivo,metabolite	AAAAHM
Nc1nc[n-]c(=O)c1N	9144851	169308357	/nfs/dbraw/zinc/30/83/57/169308357.db2.gz	PWRHKLKFADDKHS-UHFFFAOYSA-N	-1	3	126.119	-1.066	50	0	in-vitro	AAAAHM
Nc1nnc2c(=O)[n-]c(=O)[nH]c2n1	5274756	169310870	/nfs/dbraw/zinc/31/08/70/169310870.db2.gz	XMMKYOZIGTXQMC-UHFFFAOYSA-N	-1	3	180.127	-2.016	50	0		AAAAHM
O=C(CO)Nc1n[n-]c(CO)n1	96118954	169321844	/nfs/dbraw/zinc/32/18/44/169321844.db2.gz	UNTBKELMFOMDET-UHFFFAOYSA-N	-1	3	172.144	-1.772	50	0		AAAAHM
O=C([O-])CNCCC[NH2+]CC(=O)[O-]	1687658	169340939	/nfs/dbraw/zinc/34/09/39/169340939.db2.gz	RKPHYUBLENEQNT-UHFFFAOYSA-N	-1	3	190.199	-1.275	50	0	in-vitro	AAAAHM
O=C([O-])CN[C@@H]1CCS(=O)(=O)C1	3865775	169340995	/nfs/dbraw/zinc/34/09/95/169340995.db2.gz	NLJKAAYXSDTMSI-RXMQYKEDSA-N	-1	3	193.224	-1.152	50	0	in-vitro	AAAAHM
O=C([O-])CNCO	22007723	169341643	/nfs/dbraw/zinc/34/16/43/169341643.db2.gz	WBTIFBJEYFLFFW-UHFFFAOYSA-N	-1	3	105.093	-1.390	50	0		AAAAHM
O=C1CNC(=O)[N-]1	5133259	169378322	/nfs/dbraw/zinc/37/83/22/169378322.db2.gz	WJRBRSLFGCUECM-UHFFFAOYSA-N	-1	3	100.077	-1.174	50	0	in-vitro	AAAAHM
O=C1[N-]C(=O)[C@]2(CCOC2)N1	32195219	169385096	/nfs/dbraw/zinc/38/50/96/169385096.db2.gz	RRVLAJRWWLRJRR-ZCFIWIBFSA-N	-1	3	156.141	-1.015	50	0		AAAAHM
O=C1NCCN[C@]1([O-])C(F)(F)F	4204973	169386519	/nfs/dbraw/zinc/38/65/19/169386519.db2.gz	QCMGTMICABTCGL-SCSAIBSYSA-N	-1	3	184.117	-1.043	50	0		AAAAHM
O=C1NCCN[C@@]1([O-])C(F)(F)F	4204976	169386640	/nfs/dbraw/zinc/38/66/40/169386640.db2.gz	QCMGTMICABTCGL-BYPYZUCNSA-N	-1	3	184.117	-1.043	50	0		AAAAHM
O=C1OCc2c1[nH]c(=O)[n-]c2=O	31381	169392199	/nfs/dbraw/zinc/39/21/99/169392199.db2.gz	MFHLWNMYHQMDMV-UHFFFAOYSA-N	-1	3	168.108	-1.266	50	0	in-vitro	AAAAHM
O=C1OCc2c1[n-]c(=O)[nH]c2=O	31381	169392201	/nfs/dbraw/zinc/39/22/01/169392201.db2.gz	MFHLWNMYHQMDMV-UHFFFAOYSA-N	-1	3	168.108	-1.266	50	0	in-vitro	AAAAHM
O=CC([O-])=C(O)[C@H](O)[C@H](O)CO	13549494	169394504	/nfs/dbraw/zinc/39/45/04/169394504.db2.gz	DCNMIDLYWOTSGK-HSUXUTPPSA-N	-1	3	178.140	-3.171	50	0	endogenous,in-man	AAAAHM
O=CNc1c[nH]c(=O)[n-]c1=O	1093403	169399746	/nfs/dbraw/zinc/39/97/46/169399746.db2.gz	GGKBWUFSAPPWCU-UHFFFAOYSA-N	-1	3	155.113	-1.369	50	0		AAAAHM
O=c1[n-]c[n+]([O-])c2[nH]cnc12	2585382	169416362	/nfs/dbraw/zinc/41/63/62/169416362.db2.gz	CPIUTOFQEKHTNJ-UHFFFAOYSA-N	-1	3	152.113	-1.115	50	0	in-vitro	AAAAHM
NCC(=O)N[C@H](CC(N)=O)C(=O)[O-]	1737952	171001983	/nfs/dbraw/zinc/00/19/83/171001983.db2.gz	FUESBOMYALLFNI-GSVOUGTGSA-N	-1	3	189.171	-2.610	50	0	endogenous,in-man	AAAAHM
COC(=O)c1[n-]c(=O)[nH]c(=O)c1F	1847070	171003053	/nfs/dbraw/zinc/00/30/53/171003053.db2.gz	HVRPGESTLCRKKH-UHFFFAOYSA-N	-1	3	188.114	-1.011	50	0		AAAAHM
NCC(=O)N[C@H](CO)C(=O)[O-]	2111594	171004867	/nfs/dbraw/zinc/00/48/67/171004867.db2.gz	BCCRXDTUTZHDEU-GSVOUGTGSA-N	-1	3	162.145	-2.493	50	0	endogenous,in-man	AAAAHM
O=C1[N-]C(=O)[C@@H](O)N1	2566038	171007385	/nfs/dbraw/zinc/00/73/85/171007385.db2.gz	WYLUZALOENCNQU-PVQJCKRUSA-N	-1	3	116.076	-1.856	50	0	in-vitro	AAAAHM
O=C1[N-]C(=O)[C@@H](CO)N1	2572695	171008146	/nfs/dbraw/zinc/00/81/46/171008146.db2.gz	CBRIRBXLTFAPOM-UWTATZPHSA-N	-1	3	130.103	-1.813	50	0	in-vitro	AAAAHM
O=C([O-])CN[C@H]1CCS(=O)(=O)C1	3865776	171010108	/nfs/dbraw/zinc/01/01/08/171010108.db2.gz	NLJKAAYXSDTMSI-YFKPBYRVSA-N	-1	3	193.224	-1.152	50	0	in-vitro	AAAAHM
Nc1[nH]c(=O)[n-]c(=O)c1C=O	4384308	171012932	/nfs/dbraw/zinc/01/29/32/171012932.db2.gz	ATJXOYWILMXBMV-UHFFFAOYSA-N	-1	3	155.113	-1.542	50	0	in-vitro	AAAAHM
COC(=O)[C@H]1CCS(=O)(=O)[N-]1	117036581	171018590	/nfs/dbraw/zinc/01/85/90/171018590.db2.gz	UETBQZUGBOZWRA-SCSAIBSYSA-N	-1	3	179.197	-1.149	50	0	in-vitro	AAAAHM
NC(=O)c1cnc[n-]c1=O	8672865	171022054	/nfs/dbraw/zinc/02/20/54/171022054.db2.gz	ZOSXLRUOBVSFQV-UHFFFAOYSA-N	-1	3	139.114	-1.131	50	0	in-vitro	AAAAHM
Nc1nc([O-])co1	17173516	171031446	/nfs/dbraw/zinc/03/14/46/171031446.db2.gz	KVUPQEKUVSNRCD-UHFFFAOYSA-N	-1	3	100.077	-1.142	50	0		AAAAHM
NC(=O)c1cn(CCO)c(=O)[n-]c1=O	32627196	171050897	/nfs/dbraw/zinc/05/08/97/171050897.db2.gz	IBASEJUMHPUOMP-UHFFFAOYSA-N	-1	3	199.166	-2.372	50	0		AAAAHM
NC(=O)c1c[n-]nn1	39632300	171079886	/nfs/dbraw/zinc/07/98/86/171079886.db2.gz	OSKSVLBJJXQUPI-UHFFFAOYSA-N	-1	3	112.092	-1.096	50	0	in-vitro	AAAAHM
NC(=O)c1cnn[n-]1	39632300	171079888	/nfs/dbraw/zinc/07/98/88/171079888.db2.gz	OSKSVLBJJXQUPI-UHFFFAOYSA-N	-1	3	112.092	-1.096	50	0	in-vitro	AAAAHM
NC(=O)c1cn[n-]n1	39632300	171079890	/nfs/dbraw/zinc/07/98/90/171079890.db2.gz	OSKSVLBJJXQUPI-UHFFFAOYSA-N	-1	3	112.092	-1.096	50	0	in-vitro	AAAAHM
O=C1[N-]C(=O)N2CCNC[C@H]12	72311917	171110865	/nfs/dbraw/zinc/11/08/65/171110865.db2.gz	HFCGVLJIQWUCMA-SCSAIBSYSA-N	-1	3	155.157	-1.490	50	0	in-vitro	AAAAHM
O=C1[N-]C(=O)N2CCNC[C@@H]12	72311916	171110948	/nfs/dbraw/zinc/11/09/48/171110948.db2.gz	HFCGVLJIQWUCMA-BYPYZUCNSA-N	-1	3	155.157	-1.490	50	0	in-vitro	AAAAHM
COC(=O)[C@@H]1CCS(=O)(=O)[N-]1	117036579	171155566	/nfs/dbraw/zinc/15/55/66/171155566.db2.gz	UETBQZUGBOZWRA-BYPYZUCNSA-N	-1	3	179.197	-1.149	50	0	in-vitro	AAAAHM
O=c1[n-]c(=O)c(CO)c[nH]1	100027646	171162406	/nfs/dbraw/zinc/16/24/06/171162406.db2.gz	HSMAFXWGIKAFDY-VKHMYHEASA-N	-1	3	142.114	-1.085	50	0		AAAAHM
O=c1[n-]c(=O)c(CO)c[nH]1	100027649	171162478	/nfs/dbraw/zinc/16/24/78/171162478.db2.gz	HSMAFXWGIKAFDY-GSVOUGTGSA-N	-1	3	142.114	-1.085	50	0		AAAAHM
O=C([O-])C1(O)CNC1	95532446	171186142	/nfs/dbraw/zinc/18/61/42/171186142.db2.gz	CQFLYEKKMHZALH-UHFFFAOYSA-N	-1	3	117.104	-1.595	50	0	in-vitro	AAAAHM
C[S@@](=O)C[C@H](N)C(=O)[O-]	5339227	171197596	/nfs/dbraw/zinc/19/75/96/171197596.db2.gz	ZZLHPCSGGOGHFW-KTCWOMIQSA-N	-1	3	151.187	-1.223	50	0	endogenous,in-man	AAAAHM
NCc1nc(=O)[n-]c(=O)[nH]1	104634993	325617793	/nfs/dbraw/zinc/61/77/93/325617793.db2.gz	DISSJNGVPLEDJJ-UHFFFAOYSA-N	-1	3	142.118	-2.083	50	0	in-vitro	AAAAHM
CNC(=O)C[C@H](N)C(=O)[O-]	1566730	342947914	/nfs/dbraw/zinc/94/79/14/342947914.db2.gz	CFRMVEKWKKDNAH-VKHMYHEASA-N	-1	3	146.146	-1.466	50	0	in-vitro	AAAAHM
C[C@H](N)C(=O)N[C@@H](CO)C(=O)[O-]	1575549	342948482	/nfs/dbraw/zinc/94/84/82/342948482.db2.gz	IPWKGIFRRBGCJO-IMJSIDKUSA-N	-1	3	176.172	-2.105	50	0	endogenous,in-man	AAAAHM
Cc1[nH]c(=O)[n-]c(=O)c1CO	49143	342924872	/nfs/dbraw/zinc/92/48/72/342924872.db2.gz	XBAVGYMDOXCWQU-UHFFFAOYSA-N	-1	3	156.141	-1.136	50	0	endogenous,in-man	AAAAHM
C[C@H](N)C(=O)N[C@H](CO)C(=O)[O-]	1575551	342948375	/nfs/dbraw/zinc/94/83/75/342948375.db2.gz	IPWKGIFRRBGCJO-IUYQGCFVSA-N	-1	3	176.172	-2.105	50	0	endogenous,in-man	AAAAHM
C[C@H](N)C(=O)N[C@H](C)C(=O)[O-]	1575495	342948384	/nfs/dbraw/zinc/94/83/84/342948384.db2.gz	DEFJQIDDEAULHB-IUYQGCFVSA-N	-1	3	160.173	-1.077	50	0	endogenous,in-man	AAAAHM
C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	1575493	342948410	/nfs/dbraw/zinc/94/84/10/342948410.db2.gz	DEFJQIDDEAULHB-IMJSIDKUSA-N	-1	3	160.173	-1.077	50	0	endogenous,in-man	AAAAHM
C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-]	1575494	342948544	/nfs/dbraw/zinc/94/85/44/342948544.db2.gz	DEFJQIDDEAULHB-DMTCNVIQSA-N	-1	3	160.173	-1.077	50	0	endogenous,in-man	AAAAHM
O=C1[N-]C(=O)[C@H](CO)N1	1603599	342951595	/nfs/dbraw/zinc/95/15/95/342951595.db2.gz	CBRIRBXLTFAPOM-REOHCLBHSA-N	-1	3	130.103	-1.813	50	0	in-vitro	AAAAHM
C[C@H](O)[C@@H](NC(=O)CN)C(=O)[O-]	1605653	342951688	/nfs/dbraw/zinc/95/16/88/342951688.db2.gz	OLIFSFOFKGKIRH-WVZVXSGGSA-N	-1	3	176.172	-2.105	50	0	endogenous,in-man	AAAAHM
NCC(=O)N[C@@H](CO)C(=O)[O-]	1635605	342953375	/nfs/dbraw/zinc/95/33/75/342953375.db2.gz	BCCRXDTUTZHDEU-VKHMYHEASA-N	-1	3	162.145	-2.493	50	0	endogenous,in-man	AAAAHM
Nc1[nH]c(=O)[n-]c(=O)c1N	1666585	342955599	/nfs/dbraw/zinc/95/55/99/342955599.db2.gz	BBTNLADSUVOPPN-UHFFFAOYSA-N	-1	3	142.118	-1.772	50	0	in-vivo	AAAAHM
CN(C)C[C@H](O)C(=O)[O-]	1683311	342957987	/nfs/dbraw/zinc/95/79/87/342957987.db2.gz	YHSIOCMDGDQDQA-BYPYZUCNSA-N	-1	3	133.147	-1.007	50	0		AAAAHM
CN(CC(=O)[O-])C(=O)CN	1742265	342963518	/nfs/dbraw/zinc/96/35/18/342963518.db2.gz	VYAMLSCELQQRAE-UHFFFAOYSA-N	-1	3	146.146	-1.512	50	0	in-vitro	AAAAHM
C[C@H](N)C(=O)NCC(=O)[O-]	1888744	342965682	/nfs/dbraw/zinc/96/56/82/342965682.db2.gz	CXISPYVYMQWFLE-VKHMYHEASA-N	-1	3	146.146	-1.466	50	0	endogenous,in-man	AAAAHM
Cc1c(N)[nH]c(=O)[n-]c1=O	2020172	342967309	/nfs/dbraw/zinc/96/73/09/342967309.db2.gz	CUTGVWHMTHWOJP-UHFFFAOYSA-N	-1	3	141.130	-1.046	50	0		AAAAHM
C[C@@]1(O)NC(=O)[N-]C1=O	2149491	342970142	/nfs/dbraw/zinc/97/01/42/342970142.db2.gz	CNQHZBFQVYOFGD-BYPYZUCNSA-N	-1	3	130.103	-1.466	50	0	in-vitro	AAAAHM
C[C@]1(O)NC(=O)[N-]C1=O	2149490	342970190	/nfs/dbraw/zinc/97/01/90/342970190.db2.gz	CNQHZBFQVYOFGD-SCSAIBSYSA-N	-1	3	130.103	-1.466	50	0	in-vitro	AAAAHM
CNCC(=O)N[C@@H](C)C(=O)[O-]	2169803	342970784	/nfs/dbraw/zinc/97/07/84/342970784.db2.gz	GDVFPUCAXGAXQW-BYPYZUCNSA-N	-1	3	160.173	-1.205	50	0	in-vitro	AAAAHM
C[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	2242978	342971335	/nfs/dbraw/zinc/97/13/35/342971335.db2.gz	BUQICHWNXBIBOG-LMVFSUKVSA-N	-1	3	190.199	-1.716	50	0	endogenous,in-vitro	AAAAHM
C[C@H](N)C(=O)NCCC(=O)[O-]	2390897	342972271	/nfs/dbraw/zinc/97/22/71/342972271.db2.gz	LHMWTJPMNYKPGC-BYPYZUCNSA-N	-1	3	160.173	-1.076	50	0		AAAAHM
CC[C@H](N)C(=O)NCC(=O)[O-]	2560916	342976948	/nfs/dbraw/zinc/97/69/48/342976948.db2.gz	SVHUWZOIWWJJJM-BYPYZUCNSA-N	-1	3	160.173	-1.076	50	0		AAAAHM
CNCC(=O)N(C)CC(=O)[O-]	2561165	342976989	/nfs/dbraw/zinc/97/69/89/342976989.db2.gz	ZAEAFACGXYFJRC-UHFFFAOYSA-N	-1	3	160.173	-1.251	50	0	in-vitro	AAAAHM
CNCC(=O)N[C@@H](CO)C(=O)[O-]	4762689	342994852	/nfs/dbraw/zinc/99/48/52/342994852.db2.gz	SXZDFGAVZAVUGJ-BYPYZUCNSA-N	-1	3	176.172	-2.233	50	0		AAAAHM
CNCC(=O)N[C@H](CO)C(=O)[O-]	4762693	342994914	/nfs/dbraw/zinc/99/49/14/342994914.db2.gz	SXZDFGAVZAVUGJ-SCSAIBSYSA-N	-1	3	176.172	-2.233	50	0		AAAAHM
CC[C@H](N)C(=O)N[C@@H](OC)C(=O)[O-]	4760525	342995000	/nfs/dbraw/zinc/99/50/00/342995000.db2.gz	KZCVIZSLNUMQFE-NJGYIYPDSA-N	-1	3	190.199	-1.103	50	0		AAAAHM
C[C@H](O)CNc1c[nH]c(=O)[n-]c1=O	4827205	342996272	/nfs/dbraw/zinc/99/62/72/342996272.db2.gz	NLRZFYMKBQGPJZ-BYPYZUCNSA-N	-1	3	185.183	-1.144	50	0		AAAAHM
C[S@](=O)C[C@H](N)C(=O)[O-]	5339228	343001286	/nfs/dbraw/zinc/00/12/86/343001286.db2.gz	ZZLHPCSGGOGHFW-ZQEGFCFDSA-N	-1	3	151.187	-1.223	50	0	endogenous,in-man	AAAAHM
CN(C)C[C@@H](O)C(=O)[O-]	6437143	343014643	/nfs/dbraw/zinc/01/46/43/343014643.db2.gz	YHSIOCMDGDQDQA-SCSAIBSYSA-N	-1	3	133.147	-1.007	50	0		AAAAHM
Cc1nn2nnnc2[n-]c1=O	8764107	343021313	/nfs/dbraw/zinc/02/13/13/343021313.db2.gz	UTYSHJPFJZTLGQ-UHFFFAOYSA-N	-1	3	152.117	-1.072	50	0		AAAAHM
Cc1nn(C)cc1S(=O)(=O)[N-]N	12357839	343028786	/nfs/dbraw/zinc/02/87/86/343028786.db2.gz	MIHIQIWPZOJLRZ-UHFFFAOYSA-N	-1	3	190.228	-1.119	50	0		AAAAHM
CN(N)c1cc(=O)[n-]c(N)n1	17060231	343046032	/nfs/dbraw/zinc/04/60/32/343046032.db2.gz	AESGJYVQDCJVQY-UHFFFAOYSA-N	-1	3	155.161	-1.338	50	0		AAAAHM
C[C@H](O)[C@@H]1NC(=O)[N-]C1=O	32627962	343102620	/nfs/dbraw/zinc/10/26/20/343102620.db2.gz	RYOMFXACAPZPIU-HRFVKAFMSA-N	-1	3	144.130	-1.425	50	0	in-vitro	AAAAHM
C[C@H](O)[C@H]1NC(=O)[N-]C1=O	32627968	343102682	/nfs/dbraw/zinc/10/26/82/343102682.db2.gz	RYOMFXACAPZPIU-STHAYSLISA-N	-1	3	144.130	-1.425	50	0	in-vitro	AAAAHM
C[C@H]([NH3+])C(=O)N[C@@H](C)P(=O)([O-])[O-]	36387834	343144933	/nfs/dbraw/zinc/14/49/33/343144933.db2.gz	BHAYDBSYOBONRV-IUYQGCFVSA-N	-1	3	196.143	-1.027	50	0	in-vitro	AAAAHM
O=C1CN(CCCO)C(=O)[N-]1	59946688	343349120	/nfs/dbraw/zinc/34/91/20/343349120.db2.gz	SVLJYOGDIBNDKB-UHFFFAOYSA-N	-1	3	158.157	-1.079	50	0		AAAAHM
O=C1[N-]C(=O)C2(COC2)N1	142276469	344011646	/nfs/dbraw/zinc/01/16/46/344011646.db2.gz	MNAPYPBKKRUAQR-UHFFFAOYSA-N	-1	3	142.114	-1.405	50	0		AAAAHM
NOC1(CC(=O)[O-])CNC1	225700240	344484427	/nfs/dbraw/zinc/48/44/27/344484427.db2.gz	ZXUIRBYHSIZRJC-UHFFFAOYSA-N	-1	3	146.146	-1.307	50	0		AAAAHM
O=C1[N-]C(=O)C2(CC(O)C2)N1	307044018	345774857	/nfs/dbraw/zinc/77/48/57/345774857.db2.gz	NOKNONYGPMTGOQ-UHFFFAOYSA-N	-1	3	156.141	-1.281	50	0		AAAAHM
O=c1[n-]c(=O)c(CO)c[nH]1	114121	351270760	/nfs/dbraw/zinc/27/07/60/351270760.db2.gz	JDBGXEHEIRGOBU-UHFFFAOYSA-N	-1	3	142.114	-1.445	50	0	endogenous,in-man	AAAAHM
O=Cc1c[nH]c(=O)[n-]c1=O	434270	351280018	/nfs/dbraw/zinc/28/00/18/351280018.db2.gz	OHAMXGZMZZWRCA-UHFFFAOYSA-N	-1	3	140.098	-1.124	50	0	in-vitro	AAAAHM
O=c1[n-]c(=O)c(CCO)c[nH]1	1607198	351290306	/nfs/dbraw/zinc/29/03/06/351290306.db2.gz	WVOOACKBYPVACH-UHFFFAOYSA-N	-1	3	156.141	-1.402	50	0		AAAAHM
O=c1[n-]c(=O)c(NCCO)c[nH]1	1670529	351293462	/nfs/dbraw/zinc/29/34/62/351293462.db2.gz	QJMYXHKGEGNLED-UHFFFAOYSA-N	-1	3	171.156	-1.533	50	0		AAAAHM
O=c1cc(CO)[nH]c(=O)[n-]1	1686180	351293668	/nfs/dbraw/zinc/29/36/68/351293668.db2.gz	JVZRLPFSWSIONO-UHFFFAOYSA-N	-1	3	142.114	-1.445	50	0	in-vitro	AAAAHM
O=Cc1cc(=O)[n-]c(=O)[nH]1	1686091	351294080	/nfs/dbraw/zinc/29/40/80/351294080.db2.gz	VUQNLIDVEFIQLP-UHFFFAOYSA-N	-1	3	140.098	-1.124	50	0		AAAAHM
O=c1[n-]n(-c2ncn[n-]2)n[o+]1	4417004	351328909	/nfs/dbraw/zinc/32/89/09/351328909.db2.gz	ZHAUZUGVGDLFPG-UHFFFAOYSA-O	-1	3	155.097	-1.830	50	0		AAAAHM
O=c1[n-]n(-c2nnc[n-]2)n[o+]1	4417004	351328913	/nfs/dbraw/zinc/32/89/13/351328913.db2.gz	ZHAUZUGVGDLFPG-UHFFFAOYSA-O	-1	3	155.097	-1.830	50	0		AAAAHM
O=C1[N-]C(=O)[C@H](O)N1	6862750	351354102	/nfs/dbraw/zinc/35/41/02/351354102.db2.gz	WYLUZALOENCNQU-SFOWXEAESA-N	-1	3	116.076	-1.856	50	0	in-vitro	AAAAHM
O=c1[n-]c2nc[nH]c(=O)c2[nH]1	13543038	351369884	/nfs/dbraw/zinc/36/98/84/351369884.db2.gz	BYUOBSUZYQAFJM-UHFFFAOYSA-N	-1	3	152.113	-1.061	50	0	endogenous,in-man	AAAAHM
O=c1[nH]c(=O)c2[n-]nnc2[nH]1	18123155	351384923	/nfs/dbraw/zinc/38/49/23/351384923.db2.gz	KVGVQTOQSNJTJI-UHFFFAOYSA-N	-1	3	153.101	-1.253	50	0	in-vivo	AAAAHM
O=c1[nH]c(=O)c2nn[n-]c2[nH]1	18123155	351384926	/nfs/dbraw/zinc/38/49/26/351384926.db2.gz	KVGVQTOQSNJTJI-UHFFFAOYSA-N	-1	3	153.101	-1.253	50	0	in-vivo	AAAAHM
O=c1[nH]c(=O)c2n[n-]nc2[nH]1	18123155	351384930	/nfs/dbraw/zinc/38/49/30/351384930.db2.gz	KVGVQTOQSNJTJI-UHFFFAOYSA-N	-1	3	153.101	-1.253	50	0	in-vivo	AAAAHM
O=C1[N-]C(=O)[C@@]2(CCOC2)N1	32195216	351427861	/nfs/dbraw/zinc/42/78/61/351427861.db2.gz	RRVLAJRWWLRJRR-LURJTMIESA-N	-1	3	156.141	-1.015	50	0		AAAAHM
C[C@@H](OC(=O)CN)[C@H](N)C(=O)[O-]	38202311	351478952	/nfs/dbraw/zinc/47/89/52/351478952.db2.gz	MIYOEFIPPDFVIH-WUJLRWPWSA-N	-1	3	176.172	-1.711	50	0		AAAAHM
COC[C@@H](N)c1nn[n-]n1	95190634	1423254312	/nfs/dbraw/zinc/25/43/12/1423254312.db2.gz	JAOMCZDCXWZTMU-GSVOUGTGSA-N	-1	3	143.150	-1.154	50	0		AAAAHM
COC[C@@H](N)c1nnn[n-]1	95190634	1423254314	/nfs/dbraw/zinc/25/43/14/1423254314.db2.gz	JAOMCZDCXWZTMU-GSVOUGTGSA-N	-1	3	143.150	-1.154	50	0		AAAAHM
N[C@H](CO)c1nnn[n-]1	95122092	1423751190	/nfs/dbraw/zinc/75/11/90/1423751190.db2.gz	CYXTYQPPBQLAHY-UWTATZPHSA-N	-1	3	129.123	-1.808	50	0	in-vitro	AAAAHM
N[C@H](CO)c1nn[n-]n1	95122092	1423751185	/nfs/dbraw/zinc/75/11/85/1423751185.db2.gz	CYXTYQPPBQLAHY-UWTATZPHSA-N	-1	3	129.123	-1.808	50	0	in-vitro	AAAAHM
COC[C@H](N)c1nn[n-]n1	95190633	1423813366	/nfs/dbraw/zinc/81/33/66/1423813366.db2.gz	JAOMCZDCXWZTMU-VKHMYHEASA-N	-1	3	143.150	-1.154	50	0		AAAAHM
COC[C@H](N)c1nnn[n-]1	95190633	1423813378	/nfs/dbraw/zinc/81/33/78/1423813378.db2.gz	JAOMCZDCXWZTMU-VKHMYHEASA-N	-1	3	143.150	-1.154	50	0		AAAAHM
C1CO[C@@H](c2nn[n-]n2)CN1	42191903	1423831096	/nfs/dbraw/zinc/83/10/96/1423831096.db2.gz	NMSNOIZNIVTPFH-SCSAIBSYSA-N	-1	3	155.161	-1.139	50	0		AAAAHM
N[C@@H](CO)c1nn[n-]n1	95122090	1423853391	/nfs/dbraw/zinc/85/33/91/1423853391.db2.gz	CYXTYQPPBQLAHY-REOHCLBHSA-N	-1	3	129.123	-1.808	50	0	in-vitro	AAAAHM
N[C@@H](CO)c1nnn[n-]1	95122090	1423853396	/nfs/dbraw/zinc/85/33/96/1423853396.db2.gz	CYXTYQPPBQLAHY-REOHCLBHSA-N	-1	3	129.123	-1.808	50	0	in-vitro	AAAAHM
N[C@]1(c2nn[n-]n2)CCOC1	70993429	1423941857	/nfs/dbraw/zinc/94/18/57/1423941857.db2.gz	LEKPTNCXVDSFQN-RXMQYKEDSA-N	-1	3	155.161	-1.226	50	0		AAAAHM
N[C@]1(c2nnn[n-]2)CCOC1	70993429	1423941862	/nfs/dbraw/zinc/94/18/62/1423941862.db2.gz	LEKPTNCXVDSFQN-RXMQYKEDSA-N	-1	3	155.161	-1.226	50	0		AAAAHM
C1CO[C@H](c2nn[n-]n2)CN1	42191901	1424075702	/nfs/dbraw/zinc/07/57/02/1424075702.db2.gz	NMSNOIZNIVTPFH-BYPYZUCNSA-N	-1	3	155.161	-1.139	50	0		AAAAHM
OC1(c2nn[n-]n2)CNC1	49853408	1424321989	/nfs/dbraw/zinc/32/19/89/1424321989.db2.gz	ZOVOOPMAZDPUGR-UHFFFAOYSA-N	-1	3	141.134	-2.010	50	0	in-vitro	AAAAHM
OC1(c2nnn[n-]2)CNC1	49853408	1424321993	/nfs/dbraw/zinc/32/19/93/1424321993.db2.gz	ZOVOOPMAZDPUGR-UHFFFAOYSA-N	-1	3	141.134	-2.010	50	0	in-vitro	AAAAHM
N[C@@]1(c2nn[n-]n2)CCOC1	70993427	1424825486	/nfs/dbraw/zinc/82/54/86/1424825486.db2.gz	LEKPTNCXVDSFQN-YFKPBYRVSA-N	-1	3	155.161	-1.226	50	0		AAAAHM
N[C@@]1(c2nnn[n-]2)CCOC1	70993427	1424825493	/nfs/dbraw/zinc/82/54/93/1424825493.db2.gz	LEKPTNCXVDSFQN-YFKPBYRVSA-N	-1	3	155.161	-1.226	50	0		AAAAHM
CNC(=O)C[C@@H](N)C(=O)[O-]	1573266	560182500	/nfs/dbraw/zinc/18/25/00/560182500.db2.gz	CFRMVEKWKKDNAH-GSVOUGTGSA-N	-1	3	146.146	-1.466	50	0	in-vitro	AAAAHM