smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@H]1O	3873644	571815108	/nfs/dbraw/zinc/81/51/08/571815108.db2.gz	JUSMHIGDXPKSID-FPRJBGLDSA-N	0	0	196.224	-2.284	50	30		AAEARN
CS(=O)(=O)OC[C@H]1CC(=O)N1	39331643	571921186	/nfs/dbraw/zinc/92/11/86/571921186.db2.gz	GJMNDGSMSZLFFN-SCSAIBSYSA-N	0	0	179.197	-1.149	50	30		AAEARN
CS(=O)(=O)OC[C@@H]1CC(=O)N1	39331642	571921913	/nfs/dbraw/zinc/92/19/13/571921913.db2.gz	GJMNDGSMSZLFFN-BYPYZUCNSA-N	0	0	179.197	-1.149	50	30		AAEARN
C#CC(=O)N1CCS(=O)(=O)CC1	306815830	572798311	/nfs/dbraw/zinc/79/83/11/572798311.db2.gz	BBLOOUOKIPUXND-UHFFFAOYSA-N	0	0	187.220	-1.123	50	30		AAEARN
CNC(NCC(=O)[O-])=[NH+]C	104627409	573091869	/nfs/dbraw/zinc/09/18/69/573091869.db2.gz	YXWDZUGIIGEORF-UHFFFAOYSA-N	0	0	145.162	-1.134	50	30		AAEARN
NN/C=N/C(N)=O	197340840	491040180	/nfs/dbraw/zinc/04/01/80/491040180.db2.gz	SVJWTOSRACVBNV-UHFFFAOYSA-N	0	0	102.097	-1.443	50	30		AAEARN
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	95929249	133421157	/nfs/dbraw/zinc/42/11/57/133421157.db2.gz	GZCGUPFRVQAUEE-DPYQTVNSSA-N	0	0	180.156	-3.379	50	30	in-vitro	AAEARN
C#CCO/N=C(\N)c1nonc1N	4418888	166028483	/nfs/dbraw/zinc/02/84/83/166028483.db2.gz	NRJROJNGXLZSCY-UHFFFAOYSA-N	0	0	181.155	-1.078	50	30		AAEARN
CNC(N=N)NC	1698559	166070141	/nfs/dbraw/zinc/07/01/41/166070141.db2.gz	WWJGOPWRGABSGI-UHFFFAOYSA-N	0	0	102.141	-1.345	50	30	in-vitro	AAEARN
CNC(N=N)N(C)C	35962210	166070574	/nfs/dbraw/zinc/07/05/74/166070574.db2.gz	BNJNZWAIEFSKMY-UHFFFAOYSA-N	0	0	116.168	-1.003	50	30		AAEARN
C=CCNC(=O)C(=O)NCCCO	2490095	166183114	/nfs/dbraw/zinc/18/31/14/166183114.db2.gz	RMARJJJRDHSOQT-UHFFFAOYSA-N	0	0	186.211	-1.213	50	30		AAEARN
C=CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1	2186603	166185532	/nfs/dbraw/zinc/18/55/32/166185532.db2.gz	JPGRYPIZPHNGEV-UHFFFAOYSA-N	0	0	195.178	-1.021	50	30	biogenic	AAEARN
C=C[C@@H](O)[C@@H](O)CO	34087469	166215145	/nfs/dbraw/zinc/21/51/45/166215145.db2.gz	MHGMBRBPBZPUAD-UHNVWZDZSA-N	0	0	118.132	-1.114	50	30		AAEARN
CC(=N/O)/C(=N\O)N1C[C@@H]1C(N)=O	101156623	166229845	/nfs/dbraw/zinc/22/98/45/166229845.db2.gz	VAEIQDBUFGVXSN-ZATCLLEZSA-N	0	0	186.171	-1.206	50	30		AAEARN
CC(=N/O)/C(=N\O)N1C[C@H]1C(N)=O	5369827	166231912	/nfs/dbraw/zinc/23/19/12/166231912.db2.gz	VAEIQDBUFGVXSN-MYTUXWPVSA-N	0	0	186.171	-1.206	50	30		AAEARN
CC(=O)N=C(N)c1nonc1N	3882857	166233679	/nfs/dbraw/zinc/23/36/79/166233679.db2.gz	SCJWBQNKFGEKED-UHFFFAOYSA-N	0	0	169.144	-1.096	50	30		AAEARN
CC(=O)NC/C(N)=N/O	41043248	166270419	/nfs/dbraw/zinc/27/04/19/166270419.db2.gz	SMJUVNGMYHLQES-UHFFFAOYSA-N	0	0	131.135	-1.131	50	30		AAEARN
CC(=O)N[C@@H](C#N)C(N)=O	139965	166278758	/nfs/dbraw/zinc/27/87/58/166278758.db2.gz	AYEWMEZOBFGNOD-BYPYZUCNSA-N	0	0	141.130	-1.500	50	30		AAEARN
CC(=O)N[C@@H](CS)C(N)=O	34380691	166280056	/nfs/dbraw/zinc/28/00/56/166280056.db2.gz	UJCHIZDEQZMODR-BYPYZUCNSA-N	0	0	162.214	-1.094	50	30	in-vitro	AAEARN
CC(=O)N[C@H](C#N)C(N)=O	139966	166280723	/nfs/dbraw/zinc/28/07/23/166280723.db2.gz	AYEWMEZOBFGNOD-SCSAIBSYSA-N	0	0	141.130	-1.500	50	30		AAEARN
CCNC(=S)NC(N)=N[N+](=O)[O-]	17748644	167255944	/nfs/dbraw/zinc/25/59/44/167255944.db2.gz	HXGHHLVCSUYOKY-UHFFFAOYSA-N	0	0	191.216	-1.023	50	30		AAEARN
CCOC(=O)/C(N)=N/N	34128115	167318265	/nfs/dbraw/zinc/31/82/65/167318265.db2.gz	MPSVVZLIWUIPOL-UHFFFAOYSA-N	0	0	131.135	-1.220	50	30	in-vitro	AAEARN
CCOC(=O)C1C([O-])=C[NH+]=C1N	100158560	167326924	/nfs/dbraw/zinc/32/69/24/167326924.db2.gz	VLQGIGOCJGUREP-UHFFFAOYSA-N	0	0	170.168	-1.108	50	30		AAEARN
CN(C)S(=O)(=O)NCC#N	5668273	167848817	/nfs/dbraw/zinc/84/88/17/167848817.db2.gz	GZAAXBPJPUIGCZ-UHFFFAOYSA-N	0	0	163.202	-1.094	50	30	in-vitro	AAEARN
CN1CC(=O)C(C(N)=O)=C1N	14241055	167898663	/nfs/dbraw/zinc/89/86/63/167898663.db2.gz	NAMOUVFMMHEXII-UHFFFAOYSA-N	0	0	155.157	-1.844	50	30		AAEARN
CN[n+]1cnn(CC(=O)[O-])c1	169524243	168074404	/nfs/dbraw/zinc/07/44/04/168074404.db2.gz	CXZZQCIIHABVHG-UHFFFAOYSA-O	0	0	157.153	-1.572	50	30		AAEARN
CO/N=C(\C#N)C(N)=O	39233915	168075548	/nfs/dbraw/zinc/07/55/48/168075548.db2.gz	ORQGCZICHIRLTG-XVNBXDOJSA-N	0	0	127.103	-1.002	50	30		AAEARN
CO/N=C(\N)c1nonc1N	4729052	168075597	/nfs/dbraw/zinc/07/55/97/168075597.db2.gz	VCOJBEXBMHEADI-UHFFFAOYSA-N	0	0	157.133	-1.082	50	30		AAEARN
CO[C@H](C=O)[C@@H](O)[C@@H](O)CO	28631450	168213819	/nfs/dbraw/zinc/21/38/19/168213819.db2.gz	ALNDFFUAQIVVPG-JKUQZMGJSA-N	0	0	164.157	-2.086	50	30		AAEARN
CO[C@H](C=O)[C@H](O)[C@@H](O)CO	28631455	168214107	/nfs/dbraw/zinc/21/41/07/168214107.db2.gz	ALNDFFUAQIVVPG-KVQBGUIXSA-N	0	0	164.157	-2.086	50	30		AAEARN
CS(=O)(=O)C/C(N)=N\O	3883414	168291835	/nfs/dbraw/zinc/29/18/35/168291835.db2.gz	PIXITPIFCMHKJZ-UHFFFAOYSA-N	0	0	152.175	-1.223	50	30	in-vitro	AAEARN
CS(=O)(=O)OCCOCCO	83254093	168294088	/nfs/dbraw/zinc/29/40/88/168294088.db2.gz	NENTXTVKVQPSTN-UHFFFAOYSA-N	0	0	184.213	-1.029	50	30		AAEARN
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	18082430	168396922	/nfs/dbraw/zinc/39/69/22/168396922.db2.gz	PNNNRSAQSRJVSB-KVTDHHQDSA-N	0	0	164.157	-2.351	50	30	biogenic,in-vitro	AAEARN
C[C@@H](O)[C@@H](O)C[C@H](O)C=O	100073383	168397532	/nfs/dbraw/zinc/39/75/32/168397532.db2.gz	GNTQICZXQYZQNE-SRQIZXRXSA-N	0	0	148.158	-1.322	50	30	biogenic,in-vitro	AAEARN
C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	100032708	168397836	/nfs/dbraw/zinc/39/78/36/168397836.db2.gz	PNNNRSAQSRJVSB-JGWLITMVSA-N	0	0	164.157	-2.351	50	30	in-vivo	AAEARN
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	2508196	168399165	/nfs/dbraw/zinc/39/91/65/168399165.db2.gz	PNNNRSAQSRJVSB-DPYQTVNSSA-N	0	0	164.157	-2.351	50	30	in-vitro	AAEARN
Cc1nonc1C(N)=NN	4342582	169004195	/nfs/dbraw/zinc/00/41/95/169004195.db2.gz	ZMFPNTQTNUBMSI-UHFFFAOYSA-N	0	0	141.134	-1.043	50	30		AAEARN
Cn1c(=O)n(C)c(=O)n(CC#N)c1=O	4789127	169029504	/nfs/dbraw/zinc/02/95/04/169029504.db2.gz	NCXCZPPXVLQATE-UHFFFAOYSA-N	0	0	196.166	-2.231	50	30		AAEARN
Cn1cc(C#N)c(=O)n(C)c1=O	26893221	169036556	/nfs/dbraw/zinc/03/65/56/169036556.db2.gz	QTSVXQHYGHTYLL-UHFFFAOYSA-N	0	0	165.152	-1.044	50	30	in-vitro	AAEARN
Cn1cc(/C(N)=N/O)c(=O)[nH]c1=O	62710761	169036868	/nfs/dbraw/zinc/03/68/68/169036868.db2.gz	VMQMYFQUKOXIHE-UHFFFAOYSA-N	0	0	184.155	-1.832	50	30		AAEARN
Cn1ncc(C#N)c1S(N)(=O)=O	39054016	169063279	/nfs/dbraw/zinc/06/32/79/169063279.db2.gz	JGZOHDBQDBMFHM-UHFFFAOYSA-N	0	0	186.196	-1.061	50	30		AAEARN
N#CC1=NC(=O)C(=O)N=C1C#N	103557664	169092436	/nfs/dbraw/zinc/09/24/36/169092436.db2.gz	KWELVQXSVQOGPF-UHFFFAOYSA-N	0	0	160.092	-1.018	50	30		AAEARN
N#CCC(=O)N1CCNC(=O)C1	19479591	169093287	/nfs/dbraw/zinc/09/32/87/169093287.db2.gz	QNBBADIBRBOBKA-UHFFFAOYSA-N	0	0	167.168	-1.142	50	30	in-vitro	AAEARN
N#CCN1CCNC(=O)C1	19504101	169097362	/nfs/dbraw/zinc/09/73/62/169097362.db2.gz	WPVIOWUUAXJYOS-UHFFFAOYSA-N	0	0	139.158	-1.058	50	30	in-vitro	AAEARN
N#CCS(N)(=O)=O	38136968	169100738	/nfs/dbraw/zinc/10/07/38/169100738.db2.gz	PLEATGIFHFOQGS-UHFFFAOYSA-N	0	0	120.133	-1.202	50	30	in-vitro	AAEARN
N#C[C@@H]1CN[C@H]2NCC(=O)N[C@@H]2C1	261507454	169107525	/nfs/dbraw/zinc/10/75/25/169107525.db2.gz	ITVHRSXWOJAGQY-JKMUOGBPSA-N	0	0	180.211	-1.466	50	30		AAEARN
N#C[C@@H]1CN[C@@H]2NCC(=O)N[C@H]2C1	261507453	169107574	/nfs/dbraw/zinc/10/75/74/169107574.db2.gz	ITVHRSXWOJAGQY-GKROBHDKSA-N	0	0	180.211	-1.466	50	30		AAEARN
N#C[C@@H]1CN[C@H]2NCC(=O)N[C@H]2C1	261507452	169107898	/nfs/dbraw/zinc/10/78/98/169107898.db2.gz	ITVHRSXWOJAGQY-CHKWXVPMSA-N	0	0	180.211	-1.466	50	30		AAEARN
N#C[C@@H]1CN[C@@H]2NCC(=O)N[C@@H]2C1	261507451	169108436	/nfs/dbraw/zinc/10/84/36/169108436.db2.gz	ITVHRSXWOJAGQY-ATRFCDNQSA-N	0	0	180.211	-1.466	50	30		AAEARN
N#C[C@@H]1CS(=O)(=O)C[C@@H]1O	68985058	169109594	/nfs/dbraw/zinc/10/95/94/169109594.db2.gz	XLGLFMUXAAUVSM-UHNVWZDZSA-N	0	0	161.182	-1.085	50	30		AAEARN
N#C[C@@H]1CS(=O)(=O)C[C@H]1O	68985055	169109883	/nfs/dbraw/zinc/10/98/83/169109883.db2.gz	XLGLFMUXAAUVSM-RFZPGFLSSA-N	0	0	161.182	-1.085	50	30		AAEARN
N#C[C@H]1CS(=O)(=O)C[C@@H]1O	68985056	169113769	/nfs/dbraw/zinc/11/37/69/169113769.db2.gz	XLGLFMUXAAUVSM-WHFBIAKZSA-N	0	0	161.182	-1.085	50	30		AAEARN
N#C[C@H]1CS(=O)(=O)C[C@H]1O	68985053	169113831	/nfs/dbraw/zinc/11/38/31/169113831.db2.gz	XLGLFMUXAAUVSM-CRCLSJGQSA-N	0	0	161.182	-1.085	50	30		AAEARN
N#Cc1nc(N)[nH]c1C(N)=O	22048258	169130991	/nfs/dbraw/zinc/13/09/91/169130991.db2.gz	CPCUWIMIPGRPBE-UHFFFAOYSA-N	0	0	151.129	-1.038	50	30	in-vitro	AAEARN
N#Cc1nnc2ncnn2c1N	39135594	169131243	/nfs/dbraw/zinc/13/12/43/169131243.db2.gz	QKSQAJLOIZPCCX-UHFFFAOYSA-N	0	0	161.128	-1.027	50	30		AAEARN
N#Cc1nnn(-c2nonc2N)c1N	1071228	169131737	/nfs/dbraw/zinc/13/17/37/169131737.db2.gz	XDYAVDVYBWDIJD-UHFFFAOYSA-N	0	0	192.142	-1.314	50	30		AAEARN
N#Cc1ncn(CC(N)=O)n1	57218402	169131817	/nfs/dbraw/zinc/13/18/17/169131817.db2.gz	IMCWBQIDQSRZMJ-UHFFFAOYSA-N	0	0	151.129	-1.365	50	30	in-vitro	AAEARN
N/C(CC(=O)N1CCOCC1)=N\O	22142489	169132745	/nfs/dbraw/zinc/13/27/45/169132745.db2.gz	JBHSPCXOARAMIS-UHFFFAOYSA-N	0	0	187.199	-1.018	50	30	in-vitro	AAEARN
N/C(=N\[O-])c1nonc1N	95845644	169132984	/nfs/dbraw/zinc/13/29/84/169132984.db2.gz	DNFUTAVRGAVUKE-UHFFFAOYSA-N	0	0	143.106	-1.254	50	30	in-vitro	AAEARN
N/C(C/C(N)=N/O)=N\O	1682600	169133229	/nfs/dbraw/zinc/13/32/29/169133229.db2.gz	USZCEMAXQGZEEK-UHFFFAOYSA-N	0	0	132.123	-1.131	50	30		AAEARN
NN=CC=NN	18022367	169134061	/nfs/dbraw/zinc/13/40/61/169134061.db2.gz	YEIYMELXENLJSN-IJIVKGSJSA-N	0	0	86.098	-1.125	50	30		AAEARN
N=NC1NCCN1CCO	96026773	169134573	/nfs/dbraw/zinc/13/45/73/169134573.db2.gz	LBICBILBQUERTK-UHFFFAOYSA-N	0	0	144.178	-1.886	50	30		AAEARN
N[NH+]=C1COCCN1	74942485	169135289	/nfs/dbraw/zinc/13/52/89/169135289.db2.gz	RCQYQVVZSFVDPL-UHFFFAOYSA-N	0	0	115.136	-1.122	50	30		AAEARN
NC(=[NH2+])N[C@@H](CS)C(=O)[O-]	4899845	169139219	/nfs/dbraw/zinc/13/92/19/169139219.db2.gz	XWRZKLKALVJDDS-REOHCLBHSA-N	0	0	163.202	-1.148	50	30		AAEARN
NC(=O)/C(N)=N/O	40457275	169146130	/nfs/dbraw/zinc/14/61/30/169146130.db2.gz	NZOXKLBUCRZPQB-UHFFFAOYSA-N	0	0	103.081	-1.782	50	30	in-vitro	AAEARN
NC(=O)C#CC(N)=O	1670806	169146388	/nfs/dbraw/zinc/14/63/88/169146388.db2.gz	JBTGHKUTYAMZEZ-UHFFFAOYSA-N	0	0	112.088	-2.040	50	30	biogenic,in-vitro	AAEARN
NC(=O)/C(=N\O)N1CCOCC1	1292564	169146467	/nfs/dbraw/zinc/14/64/67/169146467.db2.gz	QUVRUPINQYOPFH-SOFGYWHQSA-N	0	0	173.172	-1.408	50	30		AAEARN
NC(=N/O)/C(N)=N\O	16101905	169146546	/nfs/dbraw/zinc/14/65/46/169146546.db2.gz	BFXWFQSYMVKOCJ-UHFFFAOYSA-N	0	0	118.096	-1.521	50	30		AAEARN
NC(=O)C/C(N)=N/O	18120450	169147032	/nfs/dbraw/zinc/14/70/32/169147032.db2.gz	GEVNGLBVTSTVSA-UHFFFAOYSA-N	0	0	117.108	-1.392	50	30		AAEARN
NC(=O)N=C(N)N	3875935	169157118	/nfs/dbraw/zinc/15/71/18/169157118.db2.gz	SQSPRWMERUQXNE-UHFFFAOYSA-N	0	0	102.097	-1.662	50	30	in-vitro	AAEARN
NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	18211195	169160048	/nfs/dbraw/zinc/16/00/48/169160048.db2.gz	JRIOKBXQMHEJOZ-QTBDOELSSA-N	0	0	193.155	-3.886	50	30		AAEARN
N=NC(NN)NN	59171282	169233486	/nfs/dbraw/zinc/23/34/86/169233486.db2.gz	RTZLPSUDDQWQGE-UHFFFAOYSA-N	0	0	104.117	-2.857	50	30		AAEARN
N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	1995164	169242924	/nfs/dbraw/zinc/24/29/24/169242924.db2.gz	FZHXIRIBWMQPQF-KCDKBNATSA-N	0	0	179.172	-3.412	50	30	in-vitro	AAEARN
N[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	13507626	169243016	/nfs/dbraw/zinc/24/30/16/169243016.db2.gz	FZHXIRIBWMQPQF-BXKVDMCESA-N	0	0	179.172	-3.412	50	30		AAEARN
N[C@@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	19850146	169243338	/nfs/dbraw/zinc/24/33/38/169243338.db2.gz	FZHXIRIBWMQPQF-FSIIMWSLSA-N	0	0	179.172	-3.412	50	30	in-vitro	AAEARN
N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	1587580	169243399	/nfs/dbraw/zinc/24/33/99/169243399.db2.gz	FZHXIRIBWMQPQF-OMMKOOBNSA-N	0	0	179.172	-3.412	50	30		AAEARN
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	2508224	169243438	/nfs/dbraw/zinc/24/34/38/169243438.db2.gz	FZHXIRIBWMQPQF-SLPGGIOYSA-N	0	0	179.172	-3.412	50	30	endogenous,in-man	AAEARN
[NH3+][C@@H](CO)/C([O-])=N/O	94437876	169244243	/nfs/dbraw/zinc/24/42/43/169244243.db2.gz	LELJBJGDDGUFRP-REOHCLBHSA-N	0	0	120.108	-1.348	50	30	in-vitro,metabolite	AAEARN
[NH3+][C@@H](CS)C(=O)NCC(=O)[O-]	4095652	169245439	/nfs/dbraw/zinc/24/54/39/169245439.db2.gz	ZUKPVRWZDMRIEO-VKHMYHEASA-N	0	0	178.213	-1.556	50	30	endogenous,in-man	AAEARN
N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	2556395	169263289	/nfs/dbraw/zinc/26/32/89/169263289.db2.gz	FZHXIRIBWMQPQF-KVTDHHQDSA-N	0	0	179.172	-3.412	50	30	endogenous,in-vitro	AAEARN
N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	8602490	169263372	/nfs/dbraw/zinc/26/33/72/169263372.db2.gz	FZHXIRIBWMQPQF-ZXXMMSQZSA-N	0	0	179.172	-3.412	50	30	biogenic,in-vitro	AAEARN
N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	3650207	169263578	/nfs/dbraw/zinc/26/35/78/169263578.db2.gz	FZHXIRIBWMQPQF-VANKVMQKSA-N	0	0	179.172	-3.412	50	30	biogenic	AAEARN
N[C@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	4353080	169264014	/nfs/dbraw/zinc/26/40/14/169264014.db2.gz	FZHXIRIBWMQPQF-KAZBKCHUSA-N	0	0	179.172	-3.412	50	30	in-vitro	AAEARN
N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	1995163	169264197	/nfs/dbraw/zinc/26/41/97/169264197.db2.gz	FZHXIRIBWMQPQF-DPYQTVNSSA-N	0	0	179.172	-3.412	50	30	biogenic	AAEARN
N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	8602489	169264303	/nfs/dbraw/zinc/26/43/03/169264303.db2.gz	FZHXIRIBWMQPQF-ARQDHWQXSA-N	0	0	179.172	-3.412	50	30	biogenic	AAEARN
N[C@H](C=O)[C@@H](O)[C@H](O)CCO	2508237	169264396	/nfs/dbraw/zinc/26/43/96/169264396.db2.gz	JEDHRDQRQUAZDW-HSUXUTPPSA-N	0	0	163.173	-2.383	50	30	in-vitro	AAEARN
[NH3+][C@H](CCC(=O)NO)C(=O)[O-]	3872704	169265121	/nfs/dbraw/zinc/26/51/21/169265121.db2.gz	YVGZXTQJQNXIAU-GSVOUGTGSA-N	0	0	162.145	-1.316	50	30		AAEARN
[NH3+][C@H](CS)C(=O)NCC(=O)[O-]	4507480	169268323	/nfs/dbraw/zinc/26/83/23/169268323.db2.gz	ZUKPVRWZDMRIEO-GSVOUGTGSA-N	0	0	178.213	-1.556	50	30	endogenous,in-man	AAEARN
O/N=C1/NCCN/C1=N/O	14988158	169314235	/nfs/dbraw/zinc/31/42/35/169314235.db2.gz	GOKDXXYMWHPHPK-UHFFFAOYSA-N	0	0	144.134	-1.245	50	30		AAEARN
O/N=C1\N[C@@H](O)[C@H](O)N\C1=N/O	5510605	169314804	/nfs/dbraw/zinc/31/48/04/169314804.db2.gz	DLIKXKBSIDSBTH-IMJSIDKUSA-N	0	0	176.132	-2.609	50	30		AAEARN
O/N=C1\N[C@H](O)[C@@H](O)N\C1=N/O	9307721	169314973	/nfs/dbraw/zinc/31/49/73/169314973.db2.gz	DLIKXKBSIDSBTH-QWWZWVQMSA-N	0	0	176.132	-2.609	50	30		AAEARN
O/N=C1\N[C@@H](O)[C@@H](O)N\C1=N/O	16137386	169315110	/nfs/dbraw/zinc/31/51/10/169315110.db2.gz	DLIKXKBSIDSBTH-ZXZARUISSA-N	0	0	176.132	-2.609	50	30		AAEARN
O=C(CC(=O)NO)NO	12370857	169317449	/nfs/dbraw/zinc/31/74/49/169317449.db2.gz	PZFQKMJVRDKVMJ-UHFFFAOYSA-N	0	0	134.091	-1.613	50	30		AAEARN
O=C(CS)OC[C@H](O)CO	33650130	169321292	/nfs/dbraw/zinc/32/12/92/169321292.db2.gz	DOGJSOZYUGJVKS-SCSAIBSYSA-N	0	0	166.198	-1.187	50	30	in-vitro	AAEARN
O=C(CS)OC[C@@H](O)CO	33650129	169321358	/nfs/dbraw/zinc/32/13/58/169321358.db2.gz	DOGJSOZYUGJVKS-BYPYZUCNSA-N	0	0	166.198	-1.187	50	30	in-vitro	AAEARN
O=C(NO)c1nc[nH]c1C(=O)NO	1187537	169330984	/nfs/dbraw/zinc/33/09/84/169330984.db2.gz	WVNXBMGYQMXQMU-UHFFFAOYSA-N	0	0	186.127	-1.352	50	30		AAEARN
O=C(NO)c1c[nH]c(=O)[nH]c1=O	4775674	169331633	/nfs/dbraw/zinc/33/16/33/169331633.db2.gz	XQVIOIHGCXHOHS-UHFFFAOYSA-N	0	0	171.112	-1.818	50	30		AAEARN
O=C1C=C[C@H](CO)O[C@@H]1O	33975157	169367358	/nfs/dbraw/zinc/36/73/58/169367358.db2.gz	WNKYVCKDIDTELO-XINAWCOVSA-N	0	0	144.126	-1.179	50	30		AAEARN
O=C1C=C[C@H](CO)O[C@H]1O	90697635	169368041	/nfs/dbraw/zinc/36/80/41/169368041.db2.gz	WNKYVCKDIDTELO-INEUFUBQSA-N	0	0	144.126	-1.179	50	30		AAEARN
O=C1CNC(=O)C1=CNCCO	100466467	169377446	/nfs/dbraw/zinc/37/74/46/169377446.db2.gz	VFIUJRKDPBDSKL-HYXAFXHYSA-N	0	0	170.168	-1.849	50	30		AAEARN
O=C1N[C@@H]2NC(=N[N+](=O)[O-])N[C@H]2N1	8926101	169388814	/nfs/dbraw/zinc/38/88/14/169388814.db2.gz	MFIASPFLBWBTCL-LWMBPPNESA-N	0	0	186.131	-2.308	50	30		AAEARN
O=C1N[C@H]2NC(=N[N+](=O)[O-])N[C@@H]2N1	4764147	169389500	/nfs/dbraw/zinc/38/95/00/169389500.db2.gz	MFIASPFLBWBTCL-JCYAYHJZSA-N	0	0	186.131	-2.308	50	30		AAEARN
O=CC[C@H](O)[C@H](O)CO	1702656	169397361	/nfs/dbraw/zinc/39/73/61/169397361.db2.gz	ASJSAQIRZKANQN-CRCLSJGQSA-N	0	0	134.131	-1.711	50	30	in-vitro,metabolite	AAEARN
O=CC[C@@H](O)[C@H](O)CO	1702657	169397442	/nfs/dbraw/zinc/39/74/42/169397442.db2.gz	ASJSAQIRZKANQN-RFZPGFLSSA-N	0	0	134.131	-1.711	50	30	biogenic,in-vitro	AAEARN
O=CC[C@@H](O)[C@@H](O)[C@H](O)CO	2558184	169397595	/nfs/dbraw/zinc/39/75/95/169397595.db2.gz	VRYALKFFQXWPIH-HSUXUTPPSA-N	0	0	164.157	-2.350	50	30	in-vitro	AAEARN
O=CC[C@H](O)[C@H](O)[C@@H](O)CO	13548774	169397599	/nfs/dbraw/zinc/39/75/99/169397599.db2.gz	VRYALKFFQXWPIH-ZLUOBGJFSA-N	0	0	164.157	-2.350	50	30	biogenic	AAEARN
O=CC[C@@H](O)[C@H](O)[C@H](O)CO	2512351	169397785	/nfs/dbraw/zinc/39/77/85/169397785.db2.gz	VRYALKFFQXWPIH-PBXRRBTRSA-N	0	0	164.157	-2.350	50	30	investigational,metabolite	AAEARN
O=CC[C@H](O)[C@@H](O)CO	1702658	169397911	/nfs/dbraw/zinc/39/79/11/169397911.db2.gz	ASJSAQIRZKANQN-WHFBIAKZSA-N	0	0	134.131	-1.711	50	30	biogenic,in-vitro	AAEARN
O=CC[C@@H](O)[C@@H](O)CO	1702659	169397927	/nfs/dbraw/zinc/39/79/27/169397927.db2.gz	ASJSAQIRZKANQN-UHNVWZDZSA-N	0	0	134.131	-1.711	50	30	biogenic,in-vitro	AAEARN
O=C[C@@H](O)[C@H](O)CO	18185147	169399117	/nfs/dbraw/zinc/39/91/17/169399117.db2.gz	YTBSYETUWUMLBZ-QWWZWVQMSA-N	0	0	120.104	-2.101	50	30	biogenic,in-vitro	AAEARN
O=C[C@@H](O)[C@@H](O)[C@@H](O)CO	2531049	169399132	/nfs/dbraw/zinc/39/91/32/169399132.db2.gz	PYMYPHUHKUWMLA-MROZADKFSA-N	0	0	150.130	-2.740	50	30	in-vitro,metabolite	AAEARN
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	2508246	169399144	/nfs/dbraw/zinc/39/91/44/169399144.db2.gz	GZCGUPFRVQAUEE-JGWLITMVSA-N	0	0	180.156	-3.379	50	30	biogenic,in-man	AAEARN
O=C[C@@H](O)[C@H](O)[C@@H](O)CO	8552145	169399171	/nfs/dbraw/zinc/39/91/71/169399171.db2.gz	PYMYPHUHKUWMLA-WISUUJSJSA-N	0	0	150.130	-2.740	50	30	in-vitro,metabolite	AAEARN
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2556396	169399181	/nfs/dbraw/zinc/39/91/81/169399181.db2.gz	GZCGUPFRVQAUEE-KVTDHHQDSA-N	0	0	180.156	-3.379	50	30	biogenic,investigational	AAEARN
O=C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	3640980	169399227	/nfs/dbraw/zinc/39/92/27/169399227.db2.gz	GZCGUPFRVQAUEE-ARQDHWQXSA-N	0	0	180.156	-3.379	50	30	in-vitro	AAEARN
O=C[C@@H](O)[C@H](O)[C@H](O)CO	100005530	169399360	/nfs/dbraw/zinc/39/93/60/169399360.db2.gz	PYMYPHUHKUWMLA-WDCZJNDASA-N	0	0	150.130	-2.740	50	30	endogenous,in-man	AAEARN
O=C[C@@H](O)[C@H](O)C=O	34278495	169399459	/nfs/dbraw/zinc/39/94/59/169399459.db2.gz	UUWVJXZLAWXQBU-QWWZWVQMSA-N	0	0	118.088	-1.894	50	30		AAEARN
O=C[C@@H](O)CO	901286	169399578	/nfs/dbraw/zinc/39/95/78/169399578.db2.gz	MNQZXJOMYWMBOU-GSVOUGTGSA-N	0	0	90.078	-1.462	50	30	endogenous,in-man	AAEARN
O=C[C@@H](O)[C@@H](O)[C@H](O)CO	100004818	169399771	/nfs/dbraw/zinc/39/97/71/169399771.db2.gz	PYMYPHUHKUWMLA-UOWFLXDJSA-N	0	0	150.130	-2.740	50	30	in-vitro,metabolite	AAEARN
O=C[C@@H](O)[C@@H](O)C=O	100030293	169399775	/nfs/dbraw/zinc/39/97/75/169399775.db2.gz	UUWVJXZLAWXQBU-ZXZARUISSA-N	0	0	118.088	-1.894	50	30		AAEARN
O=C[C@@H](O)[C@@H](O)CO	1760169	169399814	/nfs/dbraw/zinc/39/98/14/169399814.db2.gz	YTBSYETUWUMLBZ-DMTCNVIQSA-N	0	0	120.104	-2.101	50	30	biogenic,in-vitro	AAEARN
O=C[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@H]1O	71789676	169399840	/nfs/dbraw/zinc/39/98/40/169399840.db2.gz	UYUXSRADSPPKRZ-KKQCNMDGSA-N	0	0	176.124	-2.807	50	30		AAEARN
O=C[C@H](O)[C@@H]1OC(=O)[C@@H](O)[C@H]1O	11616542	169399970	/nfs/dbraw/zinc/39/99/70/169399970.db2.gz	UYUXSRADSPPKRZ-QTBDOELSSA-N	0	0	176.124	-2.807	50	30	biogenic,in-vitro	AAEARN
O=C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O	104993869	169399993	/nfs/dbraw/zinc/39/99/93/169399993.db2.gz	UYUXSRADSPPKRZ-KLVWXMOXSA-N	0	0	176.124	-2.807	50	30	biogenic,in-vitro	AAEARN
O=[S@@]1OC[C@H](CO)O1	5157056	169415240	/nfs/dbraw/zinc/41/52/40/169415240.db2.gz	WIPAUXGFNHDOOK-SUZIUWRMSA-N	0	0	138.144	-1.027	50	30		AAEARN
O=[S@]1OC[C@@H](CO)O1	5157242	169415270	/nfs/dbraw/zinc/41/52/70/169415270.db2.gz	WIPAUXGFNHDOOK-KQONEMSQSA-N	0	0	138.144	-1.027	50	30		AAEARN
N#Cc1nonc1/C(N)=N\N	4771246	171013446	/nfs/dbraw/zinc/01/34/46/171013446.db2.gz	JKWURJPBHBWUIB-UHFFFAOYSA-N	0	0	152.117	-1.480	50	30		AAEARN
[NH3+]CC(=O)NCC(=O)[O-]	5112515	171015779	/nfs/dbraw/zinc/01/57/79/171015779.db2.gz	YMAWOPBAYDPSLA-UHFFFAOYSA-N	0	0	132.119	-1.014	50	30	endogenous,in-man	AAEARN
N#C[C@H](N)CO	34337607	171054456	/nfs/dbraw/zinc/05/44/56/171054456.db2.gz	BOYRGCUYTXBPQH-VKHMYHEASA-N	0	0	86.094	-1.170	50	30	in-vitro	AAEARN
N#C[C@@H](N)CO	34337605	171055211	/nfs/dbraw/zinc/05/52/11/171055211.db2.gz	BOYRGCUYTXBPQH-GSVOUGTGSA-N	0	0	86.094	-1.170	50	30	in-vitro	AAEARN
N#C[C@H](N)C(N)=O	54954669	171099104	/nfs/dbraw/zinc/09/91/04/171099104.db2.gz	JRWAUKYINYWSTA-REOHCLBHSA-N	0	0	99.093	-1.677	50	30		AAEARN
N#C[C@@H](N)C(N)=O	54954670	171099110	/nfs/dbraw/zinc/09/91/10/171099110.db2.gz	JRWAUKYINYWSTA-UWTATZPHSA-N	0	0	99.093	-1.677	50	30		AAEARN
CN(C)C(=O)/C(N)=N\O	76819585	171119410	/nfs/dbraw/zinc/11/94/10/171119410.db2.gz	HXDWEGSYTNRECG-UHFFFAOYSA-N	0	0	131.135	-1.179	50	30		AAEARN
N#CC(Cn1c[n+](N)cn1)=N[O-]	4844023	171161625	/nfs/dbraw/zinc/16/16/25/171161625.db2.gz	RIPVBPGFTDCHDV-WEVVVXLNSA-O	0	0	167.152	-1.762	50	30		AAEARN
C#CCOC[C@@H](O)CO	1752827	171207461	/nfs/dbraw/zinc/20/74/61/171207461.db2.gz	WZGADLPIFFITSG-LURJTMIESA-N	0	0	130.143	-1.011	50	30		AAEARN
C#CCOC[C@H](O)CO	2034946	171208151	/nfs/dbraw/zinc/20/81/51/171208151.db2.gz	WZGADLPIFFITSG-ZCFIWIBFSA-N	0	0	130.143	-1.011	50	30		AAEARN
N#Cc1cn(CC[NH3+])c(=O)[n-]c1=O	409437589	325643138	/nfs/dbraw/zinc/64/31/38/325643138.db2.gz	AHDZSMBSHMQMHE-UHFFFAOYSA-N	0	0	180.167	-1.221	50	30		AAEARN
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	2038606	342968388	/nfs/dbraw/zinc/96/83/88/342968388.db2.gz	PNNNRSAQSRJVSB-BXKVDMCESA-N	0	0	164.157	-2.351	50	30	endogenous,in-vivo	AAEARN
O=[N+]([O-])N=C1NCCN1	2508141	342972838	/nfs/dbraw/zinc/97/28/38/342972838.db2.gz	DJZWNSRUEJSEEB-UHFFFAOYSA-N	0	0	130.107	-1.273	50	30	in-vitro	AAEARN
C[C@H](O)[C@H](O)[C@@H](O)C=O	2517029	342973997	/nfs/dbraw/zinc/97/39/97/342973997.db2.gz	WDRISBUVHBMJEF-YUPRTTJUSA-N	0	0	134.131	-1.712	50	30	in-vitro	AAEARN
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	3870037	342985438	/nfs/dbraw/zinc/98/54/38/342985438.db2.gz	PNNNRSAQSRJVSB-OMMKOOBNSA-N	0	0	164.157	-2.351	50	30	endogenous,in-vitro	AAEARN
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	4403394	342991470	/nfs/dbraw/zinc/99/14/70/342991470.db2.gz	PNNNRSAQSRJVSB-BGPJRJDNSA-N	0	0	164.157	-2.351	50	30	endogenous,in-vitro	AAEARN
CO[C@H](C=O)[C@@H](O)[C@H](O)CO	4557144	342992646	/nfs/dbraw/zinc/99/26/46/342992646.db2.gz	ALNDFFUAQIVVPG-PBXRRBTRSA-N	0	0	164.157	-2.086	50	30		AAEARN
CO[C@H](C=O)[C@H](O)[C@H](O)CO	4557142	342992681	/nfs/dbraw/zinc/99/26/81/342992681.db2.gz	ALNDFFUAQIVVPG-HSUXUTPPSA-N	0	0	164.157	-2.086	50	30		AAEARN
COS(=O)(=O)CCO	5998106	343011106	/nfs/dbraw/zinc/01/11/06/343011106.db2.gz	ARDOMBFXFIFOFX-UHFFFAOYSA-N	0	0	140.160	-1.045	50	30		AAEARN
Cc1nn(CC(C#N)=N[O-])c(C)[n+]1N	13813899	343037684	/nfs/dbraw/zinc/03/76/84/343037684.db2.gz	GPHBYKLWPAGYTC-XFFZJAGNSA-O	0	0	195.206	-1.145	50	30		AAEARN
CN(C)C(=O)N=C(N)N	15021950	343041418	/nfs/dbraw/zinc/04/14/18/343041418.db2.gz	YMYQMVUUWPSXRQ-UHFFFAOYSA-N	0	0	130.151	-1.059	50	30	in-vitro	AAEARN
CNC(N)=N[N+](=O)[O-]	20220203	343070086	/nfs/dbraw/zinc/07/00/86/343070086.db2.gz	XCXKNNGWSDYMMS-UHFFFAOYSA-N	0	0	118.096	-1.288	50	30	in-vitro	AAEARN
CN1CNC(=N[N+](=O)[O-])N(C)C1	33759075	343106091	/nfs/dbraw/zinc/10/60/91/343106091.db2.gz	SCAWPDJOSHEKLT-UHFFFAOYSA-N	0	0	173.176	-1.084	50	30		AAEARN
NN/C=N/C(N)=S	59219648	343343252	/nfs/dbraw/zinc/34/32/52/343343252.db2.gz	RMUFSRMRRDOUHH-UHFFFAOYSA-N	0	0	118.165	-1.278	50	30		AAEARN
CNC(=O)/C(N)=N\O	74941329	343575069	/nfs/dbraw/zinc/57/50/69/343575069.db2.gz	DQMRGSWXCVMJRV-UHFFFAOYSA-N	0	0	117.108	-1.521	50	30		AAEARN
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O	100015850	343708754	/nfs/dbraw/zinc/70/87/54/343708754.db2.gz	PNNNRSAQSRJVSB-KCDKBNATSA-N	0	0	164.157	-2.351	50	30	in-vitro	AAEARN
C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O	100052591	343709798	/nfs/dbraw/zinc/70/97/98/343709798.db2.gz	PNNNRSAQSRJVSB-AZGQCCRYSA-N	0	0	164.157	-2.351	50	30	in-vitro	AAEARN
C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O	100383878	343716163	/nfs/dbraw/zinc/71/61/63/343716163.db2.gz	PNNNRSAQSRJVSB-FSIIMWSLSA-N	0	0	164.157	-2.351	50	30	endogenous	AAEARN
OC[C@@H]1O[C@H](S)[C@H](O)[C@H](O)[C@@H]1O	100686989	343719793	/nfs/dbraw/zinc/71/97/93/343719793.db2.gz	JUSMHIGDXPKSID-YDMGZANHSA-N	0	0	196.224	-2.284	50	30		AAEARN
C#CC(=O)NCC(=O)N1CCOCC1	618255880	347187416	/nfs/dbraw/zinc/18/74/16/347187416.db2.gz	KHSALITWNFHJNA-UHFFFAOYSA-N	0	0	196.206	-1.405	50	30		AAEARN
O=c1n(C[C@H]2CO2)nnn1C[C@H]1CO1	494451	351280865	/nfs/dbraw/zinc/28/08/65/351280865.db2.gz	KMJXJQIBBKPADD-WDSKDSINSA-N	0	0	198.182	-1.763	50	30		AAEARN
O=c1n(C[C@@H]2CO2)nnn1C[C@@H]1CO1	494452	351281455	/nfs/dbraw/zinc/28/14/55/351281455.db2.gz	KMJXJQIBBKPADD-PHDIDXHHSA-N	0	0	198.182	-1.763	50	30		AAEARN
O=C[C@H](O)CO	895313	351281883	/nfs/dbraw/zinc/28/18/83/351281883.db2.gz	MNQZXJOMYWMBOU-VKHMYHEASA-N	0	0	90.078	-1.462	50	30	endogenous,in-man	AAEARN
OC[C@@H]1O[C@H](S)[C@H](O)[C@H](O)[C@H]1O	1320114	351284365	/nfs/dbraw/zinc/28/43/65/351284365.db2.gz	JUSMHIGDXPKSID-HGVZOGFYSA-N	0	0	196.224	-2.284	50	30		AAEARN
OCC#CCO	1529450	351286225	/nfs/dbraw/zinc/28/62/25/351286225.db2.gz	DLDJFQGPPSQZKI-UHFFFAOYSA-N	0	0	86.090	-1.026	50	30	in-vitro	AAEARN
OCC#CC#CCO	1718504	351297770	/nfs/dbraw/zinc/29/77/70/351297770.db2.gz	JXMQYKBAZRDVTC-UHFFFAOYSA-N	0	0	110.112	-1.022	50	30	in-vitro	AAEARN
O=C[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO	1846431	351300322	/nfs/dbraw/zinc/30/03/22/351300322.db2.gz	AOYNUTHNTBLRMT-SLPGGIOYSA-N	0	0	182.147	-2.402	50	30	fda	AAEARN
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O	3815614	351320477	/nfs/dbraw/zinc/32/04/77/351320477.db2.gz	JUSMHIGDXPKSID-DVKNGEFBSA-N	0	0	196.224	-2.284	50	30	in-vivo	AAEARN
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@H]1O	3873643	351321522	/nfs/dbraw/zinc/32/15/22/351321522.db2.gz	JUSMHIGDXPKSID-PHYPRBDBSA-N	0	0	196.224	-2.284	50	30	in-vitro	AAEARN
O=c1ccn(C/C=N/O)c(=O)[nH]1	4032019	351324020	/nfs/dbraw/zinc/32/40/20/351324020.db2.gz	NZICAKDGKKXSDK-FARCUNLSSA-N	0	0	169.140	-1.003	50	30		AAEARN
O=[S@@]1OC[C@@H](CO)O1	5157243	351339445	/nfs/dbraw/zinc/33/94/45/351339445.db2.gz	WIPAUXGFNHDOOK-NHBGOVDGSA-N	0	0	138.144	-1.027	50	30		AAEARN
O=[S@]1OC[C@H](CO)O1	5157055	351339978	/nfs/dbraw/zinc/33/99/78/351339978.db2.gz	WIPAUXGFNHDOOK-FIQSIYOXSA-N	0	0	138.144	-1.027	50	30		AAEARN
O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O	5828187	351347665	/nfs/dbraw/zinc/34/76/65/351347665.db2.gz	UYUXSRADSPPKRZ-SKNVOMKLSA-N	0	0	176.124	-2.807	50	30	endogenous,in-man	AAEARN
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)CO	13526832	351369782	/nfs/dbraw/zinc/36/97/82/351369782.db2.gz	IJJLRUSZMLMXCN-SLPGGIOYSA-N	0	0	196.224	-2.441	50	30	in-vitro	AAEARN
O=c1n(C[C@H]2CO2)nnn1C[C@@H]1CO1	13511839	351370308	/nfs/dbraw/zinc/37/03/08/351370308.db2.gz	KMJXJQIBBKPADD-OLQVQODUSA-N	0	0	198.182	-1.763	50	30		AAEARN
[O-]N=C(CO)CO	15115331	351377690	/nfs/dbraw/zinc/37/76/90/351377690.db2.gz	SESFQRDUAZRWAW-UHFFFAOYSA-N	0	0	105.093	-1.199	50	30	in-vitro	AAEARN
O=C[C@H](O)[C@H](O)[C@H](O)CO	18168713	351385208	/nfs/dbraw/zinc/38/52/08/351385208.db2.gz	PYMYPHUHKUWMLA-LMVFSUKVSA-N	0	0	150.130	-2.740	50	30	endogenous,in-vitro	AAEARN
O=C[C@H](O)[C@@H](O)[C@H](O)CO	18168715	351385605	/nfs/dbraw/zinc/38/56/05/351385605.db2.gz	PYMYPHUHKUWMLA-VPENINKCSA-N	0	0	150.130	-2.740	50	30	endogenous,world	AAEARN
OC[C@@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O	28522388	351422107	/nfs/dbraw/zinc/42/21/07/351422107.db2.gz	JUSMHIGDXPKSID-DSOBHZJASA-N	0	0	196.224	-2.284	50	30		AAEARN
O=C[C@H](O)[C@@H](O)C=O	34278494	351437666	/nfs/dbraw/zinc/43/76/66/351437666.db2.gz	UUWVJXZLAWXQBU-IMJSIDKUSA-N	0	0	118.088	-1.894	50	30		AAEARN
O=C[C@H](O)[C@@H](F)[C@H](O)CO	83749454	351647561	/nfs/dbraw/zinc/64/75/61/351647561.db2.gz	PHTXLWFZUASDIV-VPENINKCSA-N	0	0	152.121	-1.763	50	30		AAEARN
O=C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O	100006657	351686351	/nfs/dbraw/zinc/68/63/51/351686351.db2.gz	UYUXSRADSPPKRZ-RSJOWCBRSA-N	0	0	176.124	-2.807	50	30	biogenic,in-vitro	AAEARN
O=C[C@H](O)[C@H](O)[C@@H](O)CO	100006623	351686358	/nfs/dbraw/zinc/68/63/58/351686358.db2.gz	PYMYPHUHKUWMLA-YUPRTTJUSA-N	0	0	150.130	-2.740	50	30	endogenous,in-vitro	AAEARN
O=C[C@H](O)[C@H](O)CO	100006628	351686413	/nfs/dbraw/zinc/68/64/13/351686413.db2.gz	YTBSYETUWUMLBZ-IUYQGCFVSA-N	0	0	120.104	-2.101	50	30	biogenic,in-vitro	AAEARN
O=C[C@H](O)[C@@H]1OC(=O)[C@@H](O)[C@@H]1O	138801751	351743314	/nfs/dbraw/zinc/74/33/14/351743314.db2.gz	UYUXSRADSPPKRZ-FCAWWPLPSA-N	0	0	176.124	-2.807	50	30	biogenic,in-vitro	AAEARN
N#Cc1cn(C2C[NH2+]C2)c(=O)[n-]c1=O	409442358	352162081	/nfs/dbraw/zinc/16/20/81/352162081.db2.gz	UZGAAFFKBQDSMQ-UHFFFAOYSA-N	0	0	192.178	-1.035	50	30		AAEARN
O=S1(=O)CS(=O)(=O)OCO1	97971810	371657177	/nfs/dbraw/zinc/65/71/77/371657177.db2.gz	GWAOOGWHPITOEY-UHFFFAOYSA-N	0	0	188.182	-1.392	50	30	in-vitro	AAEARN
OC[C@@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@H]1O	247645424	371734458	/nfs/dbraw/zinc/73/44/58/371734458.db2.gz	JUSMHIGDXPKSID-FQJSGBEDSA-N	0	0	196.224	-2.284	50	30		AAEARN
O=C[C@H](O)[C@@H](O)[C@@H](O)CO	2508230	375286721	/nfs/dbraw/zinc/28/67/21/375286721.db2.gz	PYMYPHUHKUWMLA-VAYJURFESA-N	0	0	150.130	-2.740	50	30	endogenous,in-vitro	AAEARN
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	2508226	375286751	/nfs/dbraw/zinc/28/67/51/375286751.db2.gz	GZCGUPFRVQAUEE-BGPJRJDNSA-N	0	0	180.156	-3.379	50	30	biogenic,in-man	AAEARN
COC1NCC(C=O)CN1	514251369	410047659	/nfs/dbraw/zinc/04/76/59/410047659.db2.gz	DIQQXPTXYARVIR-UHFFFAOYSA-N	0	0	144.174	-1.076	50	30		AAEARN
Cn1cc(/C(N)=N/O)nn1	306349365	527142215	/nfs/dbraw/zinc/14/22/15/527142215.db2.gz	UXJSKNOALKPRKZ-UHFFFAOYSA-N	0	0	141.134	-1.090	50	30		AAEARN
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	100021546	527142688	/nfs/dbraw/zinc/14/26/88/527142688.db2.gz	GZCGUPFRVQAUEE-VANKVMQKSA-N	0	0	180.156	-3.379	50	30	investigational	AAEARN
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	84394823	527142982	/nfs/dbraw/zinc/14/29/82/527142982.db2.gz	GZCGUPFRVQAUEE-KAZBKCHUSA-N	0	0	180.156	-3.379	50	30	biogenic,in-man	AAEARN
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	100008403	527143604	/nfs/dbraw/zinc/14/36/04/527143604.db2.gz	GZCGUPFRVQAUEE-KCDKBNATSA-N	0	0	180.156	-3.379	50	30	metabolite,world	AAEARN
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	100009383	527143877	/nfs/dbraw/zinc/14/38/77/527143877.db2.gz	GZCGUPFRVQAUEE-SLPGGIOYSA-N	0	0	180.156	-3.379	50	30	biogenic,fda	AAEARN
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	100005172	527144038	/nfs/dbraw/zinc/14/40/38/527144038.db2.gz	GZCGUPFRVQAUEE-BXKVDMCESA-N	0	0	180.156	-3.379	50	30	biogenic,in-man	AAEARN
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	100512155	527144048	/nfs/dbraw/zinc/14/40/48/527144048.db2.gz	GZCGUPFRVQAUEE-AZGQCCRYSA-N	0	0	180.156	-3.379	50	30	in-vitro	AAEARN
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	2575046	527144072	/nfs/dbraw/zinc/14/40/72/527144072.db2.gz	GZCGUPFRVQAUEE-OMMKOOBNSA-N	0	0	180.156	-3.379	50	30	biogenic,in-man	AAEARN
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	100031338	527144402	/nfs/dbraw/zinc/14/44/02/527144402.db2.gz	GZCGUPFRVQAUEE-FSIIMWSLSA-N	0	0	180.156	-3.379	50	30	biogenic,in-man	AAEARN
O=C[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O	30725978	560089563	/nfs/dbraw/zinc/08/95/63/560089563.db2.gz	WZYRMLAWNVOIEX-BGPJRJDNSA-N	0	0	162.141	-2.333	50	30	biogenic,in-vitro	AAEARN
C#CCNS(N)(=O)=O	118858040	1169161115	/nfs/dbraw/zinc/16/11/15/1169161115.db2.gz	RRSVDORRVROYFA-UHFFFAOYSA-N	0	0	134.160	-1.587	50	30		AAEARN
C#CC(=O)NCCN1CCNC1=O	1355385131	1170555964	/nfs/dbraw/zinc/55/59/64/1170555964.db2.gz	LOBHPYTVHXXDSO-UHFFFAOYSA-N	0	0	181.195	-1.239	50	30		AAEARN