smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2040884	574411780	/nfs/dbraw/zinc/41/17/80/574411780.db2.gz	RGHNJXZEOKUKBD-MBMOQRBOSA-N	-1	0	196.155	-3.493	40	0	endogenous,in-man	AAABRM
O=C1O[C@@H]([C@H](O)C(=O)[O-])[C@@H](O)[C@@H]1O	2563988	574411895	/nfs/dbraw/zinc/41/18/95/574411895.db2.gz	XECPAIJNBXCOBO-LLEIAEIESA-N	-1	0	192.123	-2.921	40	0	endogenous,in-vitro	AAABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	3869787	574412069	/nfs/dbraw/zinc/41/20/69/574412069.db2.gz	RGHNJXZEOKUKBD-QTBDOELSSA-N	-1	0	196.155	-3.493	40	0	endogenous,in-man	AAABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	3869785	574412080	/nfs/dbraw/zinc/41/20/80/574412080.db2.gz	RGHNJXZEOKUKBD-FCAWWPLPSA-N	-1	0	196.155	-3.493	40	0	endogenous,in-man	AAABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	3869786	574412091	/nfs/dbraw/zinc/41/20/91/574412091.db2.gz	RGHNJXZEOKUKBD-STGXQOJASA-N	-1	0	196.155	-3.493	40	0	endogenous,in-man	AAABRM
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	4095705	574412162	/nfs/dbraw/zinc/41/21/62/574412162.db2.gz	NBFWIISVIFCMDK-FCAWWPLPSA-N	-1	0	180.156	-2.466	40	0	endogenous,in-vitro	AAABRM
O=C([O-])[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@H]1O	4528686	574412314	/nfs/dbraw/zinc/41/23/14/574412314.db2.gz	XECPAIJNBXCOBO-YCAKELIYSA-N	-1	0	192.123	-2.921	40	0	endogenous,in-vitro	AAABRM
CC(=O)N[C@@H](C(=O)[O-])[C@H](C)O	4760164	574412379	/nfs/dbraw/zinc/41/23/79/574412379.db2.gz	PEDXUVCGOLSNLQ-WVZVXSGGSA-N	-1	0	161.157	-1.044	40	0	endogenous,in-vitro	AAABRM
CC(=O)N[C@H](C(=O)[O-])[C@H](C)O	4760161	574412381	/nfs/dbraw/zinc/41/23/81/574412381.db2.gz	PEDXUVCGOLSNLQ-UCORVYFPSA-N	-1	0	161.157	-1.044	40	0	endogenous,in-vitro	AAABRM
CC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	4760165	574412388	/nfs/dbraw/zinc/41/23/88/574412388.db2.gz	PEDXUVCGOLSNLQ-NQXXGFSBSA-N	-1	0	161.157	-1.044	40	0	endogenous,in-vitro	AAABRM
O=C([O-])[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O	6072528	574412684	/nfs/dbraw/zinc/41/26/84/574412684.db2.gz	XECPAIJNBXCOBO-HTVIOJJOSA-N	-1	0	192.123	-2.921	40	0	endogenous,in-vitro	AAABRM
O=CN[C@H](CO)C(=O)[O-]	40456294	574414679	/nfs/dbraw/zinc/41/46/79/574414679.db2.gz	UAROCWWNIPLGMK-GSVOUGTGSA-N	-1	0	133.103	-1.822	40	0	endogenous,in-vitro	AAABRM
O=CN[C@@H](CO)C(=O)[O-]	40456292	574414686	/nfs/dbraw/zinc/41/46/86/574414686.db2.gz	UAROCWWNIPLGMK-VKHMYHEASA-N	-1	0	133.103	-1.822	40	0	endogenous,in-vitro	AAABRM
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	69488851	574416530	/nfs/dbraw/zinc/41/65/30/574416530.db2.gz	NBFWIISVIFCMDK-NEEWWZBLSA-N	-1	0	180.156	-2.466	40	0	endogenous,in-vitro	AAABRM
C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	69488861	574416533	/nfs/dbraw/zinc/41/65/33/574416533.db2.gz	NBFWIISVIFCMDK-KLVWXMOXSA-N	-1	0	180.156	-2.466	40	0	endogenous,in-vitro	AAABRM
Cc1nn2c(=O)nnc(N)c2[n-]1	6520111	486710748	/nfs/dbraw/zinc/71/07/48/486710748.db2.gz	HHZLPCMBGBEBOQ-UHFFFAOYSA-N	-1	0	166.144	-1.297	40	0		AAABRM
O=c1nc(NCCO)[nH]c(=O)[n-]1	13529042	1188766568	/nfs/dbraw/zinc/76/65/68/1188766568.db2.gz	IGWPESAZNAWAFW-UHFFFAOYSA-N	-1	0	172.144	-1.313	40	0		AAABRM
O=c1[n-]nnn1-c1cncnc1	165042610	1449239479	/nfs/dbraw/zinc/23/94/79/1449239479.db2.gz	UHNQMGCAKNFXSE-UHFFFAOYSA-N	-1	0	164.128	-1.254	40	0		AAABRM
Nn1[n-]nnc1=O	100286673	1449652960	/nfs/dbraw/zinc/65/29/60/1449652960.db2.gz	YBABYHZRRNCXLV-UHFFFAOYSA-N	-1	0	101.069	-2.320	40	0		AAABRM
CC(=O)N[C@H](CCC(=O)[O-])C(N)=O	98044072	325613241	/nfs/dbraw/zinc/61/32/41/325613241.db2.gz	ZAFUMUJQGCBVPX-RXMQYKEDSA-N	-1	0	188.183	-1.159	40	0		AAABRM
NS(=O)(=O)CC1(C(=O)[O-])COC1	407985564	133441472	/nfs/dbraw/zinc/44/14/72/133441472.db2.gz	KRKWUDQYRUTIFP-UHFFFAOYSA-N	-1	0	195.196	-1.624	40	0		AAABRM
NC1NN=C(C(=O)[O-])N1	6862752	136407524	/nfs/dbraw/zinc/40/75/24/136407524.db2.gz	CIZOWYDQWZGNLH-PVQJCKRUSA-N	-1	0	130.107	-2.180	40	0		AAABRM
Cc1nnc2nc([O-])[nH]n2c1=O	38700891	343190050	/nfs/dbraw/zinc/19/00/50/343190050.db2.gz	KGRPUGLHSQPBIO-UHFFFAOYSA-N	-1	0	167.128	-1.173	40	0		AAABRM
C[C@](O)(C[NH3+])P(=O)([O-])[O-]	55124820	343334269	/nfs/dbraw/zinc/33/42/69/343334269.db2.gz	YSLOAABVDIJCBL-GSVOUGTGSA-N	-1	0	155.090	-1.169	40	0		AAABRM
CC(C(=O)[O-])=C1NC(=N)NC1=O	104170591	166056388	/nfs/dbraw/zinc/05/63/88/166056388.db2.gz	SCBDXLNVNAUABX-NSCUHMNNSA-N	-1	0	169.140	-1.001	40	0		AAABRM
CC(C(=O)[O-])=C1NC(=N)NC1=O	18176181	166056515	/nfs/dbraw/zinc/05/65/15/166056515.db2.gz	SCBDXLNVNAUABX-IHWYPQMZSA-N	-1	0	169.140	-1.001	40	0		AAABRM
C=C1OC(=O)C(=O)N1CC(=O)[O-]	1707278	166151431	/nfs/dbraw/zinc/15/14/31/166151431.db2.gz	HBHVGWZXRILNJM-UHFFFAOYSA-N	-1	0	171.108	-1.072	40	0		AAABRM
CC(=O)NCS(=O)(=O)[O-]	1678914	166276042	/nfs/dbraw/zinc/27/60/42/166276042.db2.gz	VCYZNRPTQABOAD-UHFFFAOYSA-N	-1	0	153.159	-1.032	40	0		AAABRM
CC(=O)N[C@@H](CCC(=O)[O-])C(N)=O	2560828	166277930	/nfs/dbraw/zinc/27/79/30/166277930.db2.gz	ZAFUMUJQGCBVPX-YFKPBYRVSA-N	-1	0	188.183	-1.159	40	0	in-vitro	AAABRM
CC(=O)N[C@@H]1CO[N-]C1=O	3954509	166279381	/nfs/dbraw/zinc/27/93/81/166279381.db2.gz	LRLUMFQYCZKIPN-SCSAIBSYSA-N	-1	0	144.130	-1.448	40	0	in-vitro	AAABRM
CC(=O)N[C@@](C)(CO)C(=O)[O-]	5663162	166280314	/nfs/dbraw/zinc/28/03/14/166280314.db2.gz	ZORCAFBRVKRMLT-LURJTMIESA-N	-1	0	161.157	-1.042	40	0		AAABRM
CC(=O)N[C@H]1CO[N-]C1=O	5341269	166281910	/nfs/dbraw/zinc/28/19/10/166281910.db2.gz	LRLUMFQYCZKIPN-BYPYZUCNSA-N	-1	0	144.130	-1.448	40	0	in-vitro	AAABRM
CC(=O)N[C@H](CC(=O)[O-])C(N)=O	72406719	166282888	/nfs/dbraw/zinc/28/28/88/166282888.db2.gz	FZLYWFSBVZNFHZ-SCSAIBSYSA-N	-1	0	174.156	-1.549	40	0		AAABRM
CC(=O)N[C@](C)(CO)C(=O)[O-]	1599667	166283588	/nfs/dbraw/zinc/28/35/88/166283588.db2.gz	ZORCAFBRVKRMLT-ZCFIWIBFSA-N	-1	0	161.157	-1.042	40	0		AAABRM
CC(C)OC(=O)[C@H](O)[C@@H](O)C(=O)[O-]	77313266	166553704	/nfs/dbraw/zinc/55/37/04/166553704.db2.gz	SSZYZSRPAKZEIB-RFZPGFLSSA-N	-1	0	192.167	-1.256	40	0	in-vitro	AAABRM
CCOC(=O)[C@@H](N)CS(=O)(=O)[O-]	72201432	167349311	/nfs/dbraw/zinc/34/93/11/167349311.db2.gz	UHIBPTBMHLQMEA-BYPYZUCNSA-N	-1	0	197.212	-1.235	40	0		AAABRM
CCOC(=O)c1nn(C)c(=O)[n-]c1=O	1685879	167378793	/nfs/dbraw/zinc/37/87/93/167378793.db2.gz	UXJCYARDTPINPQ-UHFFFAOYSA-N	-1	0	199.166	-1.355	40	0		AAABRM
CN(C(N)=O)C1C(=O)N=C(N)N=C1[O-]	17022531	167816930	/nfs/dbraw/zinc/81/69/30/167816930.db2.gz	CXEYIXBOCCNZGM-UHFFFAOYSA-N	-1	0	199.170	-1.427	40	0		AAABRM
Cn1c([O-])c(O)n(C)c1=O	5967231	167897395	/nfs/dbraw/zinc/89/73/95/167897395.db2.gz	AFUWTBVQIHBTMS-VKHMYHEASA-N	-1	0	144.130	-1.171	40	0		AAABRM
CN1NC(=O)C[C@H]1C(=O)[O-]	77260483	167947355	/nfs/dbraw/zinc/94/73/55/167947355.db2.gz	NWIKTYUJEDXSKP-VKHMYHEASA-N	-1	0	144.130	-1.194	40	0		AAABRM
CNC(=O)Cn1cc(C(=O)[O-])nn1	50213554	167960037	/nfs/dbraw/zinc/96/00/37/167960037.db2.gz	UPRNVZYRQSMETD-UHFFFAOYSA-N	-1	0	184.155	-1.278	40	0		AAABRM
CNNCC(=O)[O-]	79670516	168025197	/nfs/dbraw/zinc/02/51/97/168025197.db2.gz	VYCNOBNEBXGHKT-UHFFFAOYSA-N	-1	0	104.109	-1.205	40	0		AAABRM
CNc1nc(N)nc(=O)[n-]1	44787417	168070228	/nfs/dbraw/zinc/07/02/28/168070228.db2.gz	OAKVSYLSGAGQJL-UHFFFAOYSA-N	-1	0	141.134	-1.211	40	0		AAABRM
COC(=O)C[C@@H](O)C(=O)[O-]	14585704	168094761	/nfs/dbraw/zinc/09/47/61/168094761.db2.gz	ZJDXMXMEZZVUKO-GSVOUGTGSA-N	-1	0	148.114	-1.005	40	0	biogenic	AAABRM
COC(=O)[C@@H](O)[C@@H](OC)C(=O)[O-]	1682452	168109476	/nfs/dbraw/zinc/10/94/76/168109476.db2.gz	RLJYTCBVLOXLMO-IUYQGCFVSA-N	-1	0	178.140	-1.380	40	0		AAABRM
COC(=O)[C@@H](O)[C@H](OC)C(=O)[O-]	1682451	168110329	/nfs/dbraw/zinc/11/03/29/168110329.db2.gz	RLJYTCBVLOXLMO-IMJSIDKUSA-N	-1	0	178.140	-1.380	40	0		AAABRM
COC(=O)[C@H](O)[C@H](OC)C(=O)[O-]	1682453	168120406	/nfs/dbraw/zinc/12/04/06/168120406.db2.gz	RLJYTCBVLOXLMO-DMTCNVIQSA-N	-1	0	178.140	-1.380	40	0		AAABRM
COC(=O)[C@H](O)[C@@H](OC)C(=O)[O-]	1682454	168120958	/nfs/dbraw/zinc/12/09/58/168120958.db2.gz	RLJYTCBVLOXLMO-QWWZWVQMSA-N	-1	0	178.140	-1.380	40	0		AAABRM
COC(=O)c1nn(C)c(=O)[n-]c1=O	1686836	168138206	/nfs/dbraw/zinc/13/82/06/168138206.db2.gz	ZHMSVDBMGZHGSN-UHFFFAOYSA-N	-1	0	185.139	-1.745	40	0		AAABRM
COC1=C([O-])[C@@H]([C@H](O)CO)OC1=O	104181754	168144890	/nfs/dbraw/zinc/14/48/90/168144890.db2.gz	JBXPKMHATRSERD-NQXXGFSBSA-N	-1	0	190.151	-1.319	40	0		AAABRM
COC1=C([O-])[C@H]([C@@H](O)CO)OC1=O	104181757	168144954	/nfs/dbraw/zinc/14/49/54/168144954.db2.gz	JBXPKMHATRSERD-UCORVYFPSA-N	-1	0	190.151	-1.319	40	0		AAABRM
COC1=C([O-])[C@H]([C@H](O)CO)OC1=O	104181751	168144968	/nfs/dbraw/zinc/14/49/68/168144968.db2.gz	JBXPKMHATRSERD-WUJLRWPWSA-N	-1	0	190.151	-1.319	40	0		AAABRM
COC1=C([O-])[C@@H]([C@@H](O)CO)OC1=O	100068849	168144977	/nfs/dbraw/zinc/14/49/77/168144977.db2.gz	JBXPKMHATRSERD-WVZVXSGGSA-N	-1	0	190.151	-1.319	40	0		AAABRM
COC[C@@H]1NC(=O)NC1=O	34162747	168186134	/nfs/dbraw/zinc/18/61/34/168186134.db2.gz	BBSQTQNQEAVBFC-VKHMYHEASA-N	-1	0	144.130	-1.159	40	0		AAABRM
CO[C@@H](NC(N)=O)C(=O)[O-]	2025419	168203859	/nfs/dbraw/zinc/20/38/59/168203859.db2.gz	SQBMMSCMKXLJDZ-UWTATZPHSA-N	-1	0	148.118	-1.288	40	0	in-vitro	AAABRM
CO[C@@H](CC(=O)[O-])C(N)=O	72207152	168204129	/nfs/dbraw/zinc/20/41/29/168204129.db2.gz	IKZCDDKLTHZEMK-VKHMYHEASA-N	-1	0	147.130	-1.039	40	0		AAABRM
CO[C@H](CC(=O)[O-])C(N)=O	72207153	168214426	/nfs/dbraw/zinc/21/44/26/168214426.db2.gz	IKZCDDKLTHZEMK-GSVOUGTGSA-N	-1	0	147.130	-1.039	40	0		AAABRM
CO[C@H](NC(N)=O)C(=O)[O-]	2025416	168215481	/nfs/dbraw/zinc/21/54/81/168215481.db2.gz	SQBMMSCMKXLJDZ-REOHCLBHSA-N	-1	0	148.118	-1.288	40	0	in-vitro	AAABRM
CS(=O)(=O)[C@@H]1C[C@@]1(CO)C(=O)[O-]	217960262	168292962	/nfs/dbraw/zinc/29/29/62/168292962.db2.gz	URHIEMNUBLLLJP-XINAWCOVSA-N	-1	0	194.208	-1.133	40	0		AAABRM
CS(=O)(=O)[N-]S(C)(=O)=O	4353319	168293178	/nfs/dbraw/zinc/29/31/78/168293178.db2.gz	ICTGBOFCIDHVPA-UHFFFAOYSA-N	-1	0	173.215	-1.505	40	0		AAABRM
CS(=O)(=O)N[C@H](CO)C(=O)[O-]	1691085	168293784	/nfs/dbraw/zinc/29/37/84/168293784.db2.gz	KXSCWYXDGYJSFM-GSVOUGTGSA-N	-1	0	183.185	-2.019	40	0		AAABRM
CS(=O)(=O)[C@@H]1C[C@]1(CO)C(=O)[O-]	217960392	168295694	/nfs/dbraw/zinc/29/56/94/168295694.db2.gz	URHIEMNUBLLLJP-INEUFUBQSA-N	-1	0	194.208	-1.133	40	0		AAABRM
CS(=O)(=O)[C@H]1C[C@]1(CO)C(=O)[O-]	217960456	168295715	/nfs/dbraw/zinc/29/57/15/168295715.db2.gz	URHIEMNUBLLLJP-UJURSFKZSA-N	-1	0	194.208	-1.133	40	0		AAABRM
CS(=O)(=O)[C@H]1C[C@@]1(CO)C(=O)[O-]	217960323	168295836	/nfs/dbraw/zinc/29/58/36/168295836.db2.gz	URHIEMNUBLLLJP-NJGYIYPDSA-N	-1	0	194.208	-1.133	40	0		AAABRM
C[C@@H](C(=O)[O-])N1CC(=O)NC(=O)C1	40435035	168327118	/nfs/dbraw/zinc/32/71/18/168327118.db2.gz	XEZFZJLURKGGTO-BYPYZUCNSA-N	-1	0	186.167	-1.582	40	0		AAABRM
C[C@@H](NC1=NC(=O)CN1C)C(=O)[O-]	34746388	168379746	/nfs/dbraw/zinc/37/97/46/168379746.db2.gz	SKIVBBIKOOPRPR-SCSAIBSYSA-N	-1	0	185.183	-1.123	40	0	endogenous,in-man	AAABRM
C[C@@H](O)[C@H](NO)C(=O)[O-]	90741531	168398699	/nfs/dbraw/zinc/39/86/99/168398699.db2.gz	JMWAXNQPBYEGBG-GBXIJSLDSA-N	-1	0	135.119	-1.201	40	0		AAABRM
C[C@@](O)(C(=O)[O-])[C@@H](O)[C@H](O)CO	5341168	168496052	/nfs/dbraw/zinc/49/60/52/168496052.db2.gz	RJVPHXILZGIYQT-IWGUZYHVSA-N	-1	0	180.156	-2.464	40	0		AAABRM
C[C@]1([C@@H](O)CO)OC(=O)C(O)=C1[O-]	101109049	168690203	/nfs/dbraw/zinc/69/02/03/168690203.db2.gz	COBKSGNGDLRBNE-CLTAVNFZSA-N	-1	0	190.151	-1.017	40	0		AAABRM
Cc1cc(=O)[nH]c(=O)n1CC(=O)[O-]	75576385	168726138	/nfs/dbraw/zinc/72/61/38/168726138.db2.gz	DWMZUSTWMIINOT-UHFFFAOYSA-N	-1	0	184.151	-1.070	40	0		AAABRM
Cc1n[n-]c2nnnn2c1=O	8834353	168994667	/nfs/dbraw/zinc/99/46/67/168994667.db2.gz	NYWPGRLRTWMEPK-UHFFFAOYSA-N	-1	0	152.117	-1.072	40	0		AAABRM
Cn1c(N)c(C(=O)[O-])c(=O)n(C)c1=O	26895819	169032604	/nfs/dbraw/zinc/03/26/04/169032604.db2.gz	WZBHFRUOUYYDML-UHFFFAOYSA-N	-1	0	199.166	-1.636	40	0		AAABRM
Cn1c([O-])cc(=O)[nH]c1=O	104101045	169034579	/nfs/dbraw/zinc/03/45/79/169034579.db2.gz	HUMSUAIRAJXARC-UHFFFAOYSA-N	-1	0	142.114	-1.221	40	0		AAABRM
Cn1c([O-])c(O)c(=O)n(C)c1=O	1556845	169035589	/nfs/dbraw/zinc/03/55/89/169035589.db2.gz	XTJMNYLFCZDRHU-UHFFFAOYSA-N	-1	0	172.140	-1.505	40	0		AAABRM
Cn1cc2c(=O)n([O-])c(=O)nc-2[nH]1	1668130	169043963	/nfs/dbraw/zinc/04/39/63/169043963.db2.gz	OPNIJJNIGLYAHI-UHFFFAOYSA-N	-1	0	182.139	-1.388	40	0		AAABRM
Cn1ccn(CC(=O)[O-])c(=O)c1=O	61796794	169050418	/nfs/dbraw/zinc/05/04/18/169050418.db2.gz	DOACBAKNGHNSEK-UHFFFAOYSA-N	-1	0	184.151	-1.368	40	0		AAABRM
Cn1cnc(=O)[n-]c1=O	1707929	169054463	/nfs/dbraw/zinc/05/44/63/169054463.db2.gz	NPRMJPOPXSWHBL-UHFFFAOYSA-N	-1	0	127.103	-1.531	40	0		AAABRM
Cn1cnc2[nH]c(=O)n([O-])c(=O)c21	13284820	169056125	/nfs/dbraw/zinc/05/61/25/169056125.db2.gz	MIQFJGIRJJTLDJ-UHFFFAOYSA-N	-1	0	182.139	-1.339	40	0		AAABRM
Cn1nc(C(=O)[O-])c(=O)n(C)c1=O	1687727	169060207	/nfs/dbraw/zinc/06/02/07/169060207.db2.gz	ZFXBDRYDUDNHBX-UHFFFAOYSA-N	-1	0	185.139	-1.823	40	0		AAABRM
Cn1nc(C(N)=O)c(=O)[n-]c1=O	1685878	169061074	/nfs/dbraw/zinc/06/10/74/169061074.db2.gz	XDWZEFMARNPKAO-UHFFFAOYSA-N	-1	0	170.128	-2.433	40	0		AAABRM
Cn1nc(CC(=O)[O-])c(C(N)=O)c1N	1556834	169061193	/nfs/dbraw/zinc/06/11/93/169061193.db2.gz	RIJVUDAZNJKMEK-UHFFFAOYSA-N	-1	0	198.182	-1.272	40	0		AAABRM
Cn1nc(C(N)=O)c(=O)[n-]c1=S	1685880	169061301	/nfs/dbraw/zinc/06/13/01/169061301.db2.gz	HYJLNWNEPCVDGQ-UHFFFAOYSA-N	-1	0	186.196	-1.063	40	0		AAABRM
Cn1ncc(=O)[n-]c1=O	1684202	169062460	/nfs/dbraw/zinc/06/24/60/169062460.db2.gz	UFBYAWNYMSDOMX-UHFFFAOYSA-N	-1	0	127.103	-1.531	40	0		AAABRM
Cn1ncc(C(=O)NCC(=O)[O-])c1N	33487289	169063319	/nfs/dbraw/zinc/06/33/19/169063319.db2.gz	ZGCAHRLQABCTFJ-UHFFFAOYSA-N	-1	0	198.182	-1.183	40	0		AAABRM
Cn1ncc2[nH]c(=O)n([O-])c(=O)c21	1668133	169065500	/nfs/dbraw/zinc/06/55/00/169065500.db2.gz	GRXXMGIRVULBAM-UHFFFAOYSA-N	-1	0	182.139	-1.339	40	0		AAABRM
Cn1nnnc1NN=c1[n-]nnn1C	5707186	169069423	/nfs/dbraw/zinc/06/94/23/169069423.db2.gz	XWOPMAJNJADFRF-UHFFFAOYSA-N	-1	0	196.178	-1.827	40	0		AAABRM
N#CN(CS(=O)(=O)[O-])C(=N)N	4411341	169106556	/nfs/dbraw/zinc/10/65/56/169106556.db2.gz	NBMMALBZZRLSQZ-UHFFFAOYSA-N	-1	0	178.173	-1.492	40	0		AAABRM
NC(=[NH2+])N[C@H](CCC(=O)[O-])C(=O)[O-]	2562600	169139673	/nfs/dbraw/zinc/13/96/73/169139673.db2.gz	RHVVRMJOHATSPD-GSVOUGTGSA-N	-1	0	189.171	-1.213	40	0		AAABRM
NC(=N[N+](=O)[O-])NCCC(=O)[O-]	1682616	169141450	/nfs/dbraw/zinc/14/14/50/169141450.db2.gz	NSQZANYYGWNECI-UHFFFAOYSA-N	-1	0	176.132	-1.233	40	0		AAABRM
NC(=O)N[C@@H](O)C(=O)[O-]	94437740	169143055	/nfs/dbraw/zinc/14/30/55/169143055.db2.gz	NWZYYCVIOKVTII-SFOWXEAESA-N	-1	0	134.091	-1.528	40	0	endogenous,in-man	AAABRM
NC(=O)CCC(=O)C(=O)[O-]	1532789	169147945	/nfs/dbraw/zinc/14/79/45/169147945.db2.gz	COJBGNAUUSNXHX-UHFFFAOYSA-N	-1	0	145.114	-1.094	40	0	endogenous,in-man	AAABRM
NC(=O)CC[C@](N)(F)C(=O)[O-]	4329345	169148937	/nfs/dbraw/zinc/14/89/37/169148937.db2.gz	SFRQIQMVUGFBRW-RXMQYKEDSA-N	-1	0	164.136	-1.039	40	0		AAABRM
NC(=O)CCc1n[nH]c(=O)[n-]c1=O	28629431	169148948	/nfs/dbraw/zinc/14/89/48/169148948.db2.gz	URNOGBDXZLFNCL-UHFFFAOYSA-N	-1	0	184.155	-2.124	40	0		AAABRM
NC(=O)CCS(=O)(=O)[O-]	1681456	169149114	/nfs/dbraw/zinc/14/91/14/169149114.db2.gz	GYGXGLJCAHRRLQ-UHFFFAOYSA-N	-1	0	153.159	-1.250	40	0		AAABRM
NC(=O)CC[C@@](N)(F)C(=O)[O-]	4329344	169149828	/nfs/dbraw/zinc/14/98/28/169149828.db2.gz	SFRQIQMVUGFBRW-YFKPBYRVSA-N	-1	0	164.136	-1.039	40	0		AAABRM
NC(=O)CS(=O)(=O)[N-]C(N)=O	4723033	169152864	/nfs/dbraw/zinc/15/28/64/169152864.db2.gz	WNVLDYVOMHCCOK-UHFFFAOYSA-N	-1	0	181.173	-2.530	40	0		AAABRM
NC(=O)COS(=O)(=O)[O-]	5215284	169154096	/nfs/dbraw/zinc/15/40/96/169154096.db2.gz	UHUFWSAVBWUPFC-UHFFFAOYSA-N	-1	0	155.131	-1.709	40	0		AAABRM
NC(=O)Cc1ncc(C(=O)[O-])c(=O)[nH]1	50103005	169154873	/nfs/dbraw/zinc/15/48/73/169154873.db2.gz	CCERCRRKTNJMJU-UHFFFAOYSA-N	-1	0	197.150	-1.504	40	0		AAABRM
NC(=O)NC(=O)C(=O)[O-]	1532751	169156359	/nfs/dbraw/zinc/15/63/59/169156359.db2.gz	UWBHMRBRLOJJAA-UHFFFAOYSA-N	-1	0	132.075	-1.734	40	0	in-vitro,metabolite	AAABRM
NC(=O)NC(=O)C[P@@](=O)([O-])O	19203306	169157014	/nfs/dbraw/zinc/15/70/14/169157014.db2.gz	XXWVOUVNMQRIIA-UHFFFAOYSA-N	-1	0	182.072	-1.641	40	0		AAABRM
NC(=O)N[C@H](O)C(=O)[O-]	901488	169158396	/nfs/dbraw/zinc/15/83/96/169158396.db2.gz	NWZYYCVIOKVTII-PVQJCKRUSA-N	-1	0	134.091	-1.942	40	0	in-vitro,metabolite	AAABRM
NC(=O)NCCS(=O)(=O)[O-]	34405710	169158468	/nfs/dbraw/zinc/15/84/68/169158468.db2.gz	LEUTZZGRQWHOFW-UHFFFAOYSA-N	-1	0	168.174	-1.458	40	0		AAABRM
NC(=O)[C@@H](O)[C@@H](O)C(=O)[O-]	95532191	169160146	/nfs/dbraw/zinc/16/01/46/169160146.db2.gz	ZYPJGOCQEPYWIE-NHYDCYSISA-N	-1	0	149.102	-2.722	40	0		AAABRM
NC(=O)[C@@H](O)[C@H](O)C(=O)[O-]	95532189	169161470	/nfs/dbraw/zinc/16/14/70/169161470.db2.gz	ZYPJGOCQEPYWIE-LWMBPPNESA-N	-1	0	149.102	-2.722	40	0		AAABRM
NC(=O)[C@H](O)[C@@H](O)C(=O)[O-]	95532192	169162284	/nfs/dbraw/zinc/16/22/84/169162284.db2.gz	ZYPJGOCQEPYWIE-JCYAYHJZSA-N	-1	0	149.102	-2.722	40	0		AAABRM
NC(=O)[C@H](O)[C@H](O)C(=O)[O-]	95532190	169162314	/nfs/dbraw/zinc/16/23/14/169162314.db2.gz	ZYPJGOCQEPYWIE-NCGGTJAESA-N	-1	0	149.102	-2.722	40	0		AAABRM
NC1=NS(=O)(=O)[N-]c2nonc21	17106130	169170821	/nfs/dbraw/zinc/17/08/21/169170821.db2.gz	SICZNTHLQDYXGR-UHFFFAOYSA-N	-1	0	189.156	-1.555	40	0		AAABRM
NCC(=O)c1c[nH]c(=O)[nH]c1=O	95935644	169176752	/nfs/dbraw/zinc/17/67/52/169176752.db2.gz	GVZOJMQNEQDAKR-UHFFFAOYSA-N	-1	0	169.140	-1.795	40	0		AAABRM
[NH3+]C[C@@H](O)P(=O)([O-])[O-]	19204141	169205647	/nfs/dbraw/zinc/20/56/47/169205647.db2.gz	RTTXIBKRJFIBBG-REOHCLBHSA-N	-1	0	141.063	-1.559	40	0	in-vitro	AAABRM
[NH3+]C[C@H](O)P(=O)([O-])[O-]	19204143	169213984	/nfs/dbraw/zinc/21/39/84/169213984.db2.gz	RTTXIBKRJFIBBG-UWTATZPHSA-N	-1	0	141.063	-1.559	40	0	in-vitro	AAABRM
NNCCn1ncc(N)c1C(=O)[O-]	223249218	169236800	/nfs/dbraw/zinc/23/68/00/169236800.db2.gz	KOWGVURGSKZFND-UHFFFAOYSA-N	-1	0	185.187	-1.373	40	0		AAABRM
NNCCC(=O)[O-]	19167423	169237210	/nfs/dbraw/zinc/23/72/10/169237210.db2.gz	ICARQSBNIMOEKE-UHFFFAOYSA-N	-1	0	104.109	-1.076	40	0		AAABRM
NNc1nc(N)nc(=O)[n-]1	22126362	169239080	/nfs/dbraw/zinc/23/90/80/169239080.db2.gz	YELWNAWAULGHJM-UHFFFAOYSA-N	-1	0	142.122	-1.967	40	0		AAABRM
NN=c1[n-]onc1N	5344148	169239955	/nfs/dbraw/zinc/23/99/55/169239955.db2.gz	KUZUDKWXOBNTTL-UHFFFAOYSA-N	-1	0	115.096	-1.063	40	0		AAABRM
[NH3+][C@@H](C(=O)[O-])[C@@H](F)C(=O)[O-]	49756133	169241500	/nfs/dbraw/zinc/24/15/00/169241500.db2.gz	WKTWOKOOUAZXQP-JCYAYHJZSA-N	-1	0	151.093	-1.179	40	0		AAABRM
[NH3+][C@@H](C(=O)[O-])[C@@H](O)CC(=O)[O-]	6360498	169242267	/nfs/dbraw/zinc/24/22/67/169242267.db2.gz	LKZIEAUIOCGXBY-ZAFYKAAXSA-N	-1	0	163.129	-1.766	40	0		AAABRM
[NH3+][C@@H](C(=O)[O-])[C@H](F)C(=O)[O-]	49756129	169242402	/nfs/dbraw/zinc/24/24/02/169242402.db2.gz	WKTWOKOOUAZXQP-NHYDCYSISA-N	-1	0	151.093	-1.179	40	0		AAABRM
N[C@@H](C(=O)[O-])[C@@H]([NH3+])C(=O)[O-]	19366628	169242549	/nfs/dbraw/zinc/24/25/49/169242549.db2.gz	PGNYNCTUBKSHHL-JCYAYHJZSA-N	-1	0	148.118	-2.190	40	0	in-vitro	AAABRM
[NH3+][C@@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	6360532	169242568	/nfs/dbraw/zinc/24/25/68/169242568.db2.gz	LKZIEAUIOCGXBY-VVJJHMBFSA-N	-1	0	163.129	-1.766	40	0	in-vitro	AAABRM
[NH3+][C@@H](CCO)P(=O)([O-])[O-]	5410752	169244969	/nfs/dbraw/zinc/24/49/69/169244969.db2.gz	UWXDDXOZBBELQX-GSVOUGTGSA-N	-1	0	155.090	-1.169	40	0		AAABRM
[NH3+][C@@H](C[S@](=O)CC(=O)[O-])C(=O)[O-]	1706920	169246983	/nfs/dbraw/zinc/24/69/83/169246983.db2.gz	DUGSIUCROZRSMS-UCWKHXCOSA-N	-1	0	195.196	-1.768	40	0	in-vitro	AAABRM
[NH3+][C@@H](C[S@@](=O)CC(=O)[O-])C(=O)[O-]	4429052	169248555	/nfs/dbraw/zinc/24/85/55/169248555.db2.gz	DUGSIUCROZRSMS-CMEQDNRLSA-N	-1	0	195.196	-1.768	40	0	in-vitro	AAABRM
[NH3+][C@@H]1CO[C@@H]1C(=O)[O-]	13356052	169256400	/nfs/dbraw/zinc/25/64/00/169256400.db2.gz	UTIYGJDWWLIDQY-GBXIJSLDSA-N	-1	0	117.104	-1.203	40	0		AAABRM
[NH3+][C@@H]1CO[C@H]1C(=O)[O-]	13356044	169256897	/nfs/dbraw/zinc/25/68/97/169256897.db2.gz	UTIYGJDWWLIDQY-PWNYCUMCSA-N	-1	0	117.104	-1.203	40	0		AAABRM
N[C@@]1(C(=O)[O-])C[NH2+][C@H](C(=O)[O-])C1	33432366	169260558	/nfs/dbraw/zinc/26/05/58/169260558.db2.gz	XZFMJVJDSYRWDQ-BBIVZNJYSA-N	-1	0	174.156	-1.785	40	0		AAABRM
[NH3+][C@@]1(C(=O)[O-])C[C@@H]1C(=O)[O-]	34363757	169260895	/nfs/dbraw/zinc/26/08/95/169260895.db2.gz	LVWULFVPVDNWOD-MVHIGOERSA-N	-1	0	145.114	-1.127	40	0		AAABRM
[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	901628	169261735	/nfs/dbraw/zinc/26/17/35/169261735.db2.gz	LKZIEAUIOCGXBY-FONMRSAGSA-N	-1	0	163.129	-1.766	40	0	in-vitro	AAABRM
[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-]	901627	169261834	/nfs/dbraw/zinc/26/18/34/169261834.db2.gz	LKZIEAUIOCGXBY-OKKQSCSOSA-N	-1	0	163.129	-1.766	40	0	in-vitro	AAABRM
[NH3+][C@H](C(=O)[O-])[C@@H](F)C(=O)[O-]	49756131	169262060	/nfs/dbraw/zinc/26/20/60/169262060.db2.gz	WKTWOKOOUAZXQP-NCGGTJAESA-N	-1	0	151.093	-1.179	40	0		AAABRM
[NH3+][C@H](C(=O)[O-])[C@H](F)C(=O)[O-]	49756127	169262530	/nfs/dbraw/zinc/26/25/30/169262530.db2.gz	WKTWOKOOUAZXQP-LWMBPPNESA-N	-1	0	151.093	-1.179	40	0		AAABRM
N[C@H](C(=O)[O-])[C@H]([NH3+])C(=O)[O-]	19366626	169262982	/nfs/dbraw/zinc/26/29/82/169262982.db2.gz	PGNYNCTUBKSHHL-LWMBPPNESA-N	-1	0	148.118	-2.190	40	0	in-vitro	AAABRM
[NH3+][C@H](CCO)P(=O)([O-])[O-]	1720918	169265154	/nfs/dbraw/zinc/26/51/54/169265154.db2.gz	UWXDDXOZBBELQX-VKHMYHEASA-N	-1	0	155.090	-1.169	40	0		AAABRM
[NH3+][C@H](C[C@@H](O)C(=O)[O-])C(=O)[O-]	1742292	169267728	/nfs/dbraw/zinc/26/77/28/169267728.db2.gz	HBDWQSHEVMSFGY-PWNYCUMCSA-N	-1	0	163.129	-1.766	40	0		AAABRM
[NH3+][C@H](C[C@H](O)C(=O)[O-])C(=O)[O-]	1742291	169268553	/nfs/dbraw/zinc/26/85/53/169268553.db2.gz	HBDWQSHEVMSFGY-GBXIJSLDSA-N	-1	0	163.129	-1.766	40	0		AAABRM
[NH3+][C@H](COS(=O)(=O)[O-])C(=O)[O-]	4899846	169268639	/nfs/dbraw/zinc/26/86/39/169268639.db2.gz	LFZGUGJDVUUGLK-UWTATZPHSA-N	-1	0	185.157	-1.782	40	0	in-vitro	AAABRM
[NH3+][C@H](Cn1oc(=O)[n-]c1=O)C(=O)[O-]	3870300	169269096	/nfs/dbraw/zinc/26/90/96/169269096.db2.gz	ASNFTDCKZKHJSW-UWTATZPHSA-N	-1	0	189.127	-2.459	40	0	biogenic,in-vitro	AAABRM
[NH3+][C@]1(C(=O)[O-])C[C@@H]1C(=O)[O-]	34363759	169280548	/nfs/dbraw/zinc/28/05/48/169280548.db2.gz	LVWULFVPVDNWOD-DUZGATOHSA-N	-1	0	145.114	-1.127	40	0		AAABRM
N[C@]1(C(=O)[O-])C[NH2+][C@@H](C(=O)[O-])C1	40698243	169280938	/nfs/dbraw/zinc/28/09/38/169280938.db2.gz	XZFMJVJDSYRWDQ-CVYQJGLWSA-N	-1	0	174.156	-1.785	40	0		AAABRM
[NH3+][C@]1(C(=O)[O-])CO[C@@H]2[C@@H](C(=O)[O-])[C@@H]21	1545658	169281363	/nfs/dbraw/zinc/28/13/63/169281363.db2.gz	YASVRZWVUGJELU-ADXDAQDCSA-N	-1	0	187.151	-1.502	40	0	in-vitro	AAABRM
N[C@]1(C(=O)[O-])C[NH2+][C@H](C(=O)[O-])C1	19364401	169281675	/nfs/dbraw/zinc/28/16/75/169281675.db2.gz	XZFMJVJDSYRWDQ-DZSWIPIPSA-N	-1	0	174.156	-1.785	40	0		AAABRM
Nc1c2[nH]cnc2nc(=O)n1[O-]	33748054	169283173	/nfs/dbraw/zinc/28/31/73/169283173.db2.gz	ASKVZTZNHMOSGT-UHFFFAOYSA-N	-1	0	167.128	-1.061	40	0		AAABRM
Nc1c(N)c(=O)[nH][n-]c1=O	26506586	169283416	/nfs/dbraw/zinc/28/34/16/169283416.db2.gz	VJQVBWCHFIPQKI-UHFFFAOYSA-N	-1	0	142.118	-1.360	40	0		AAABRM
Nc1cc(=O)[nH]c([S@](=O)[O-])n1	17060376	169284028	/nfs/dbraw/zinc/28/40/28/169284028.db2.gz	RPIFYSCTCHQVSL-UHFFFAOYSA-N	-1	0	175.169	-1.067	40	0		AAABRM
Nc1cc(S(=O)(=O)[O-])[nH]c(=O)n1	2023513	169287352	/nfs/dbraw/zinc/28/73/52/169287352.db2.gz	SOYQBNBKURMRAQ-UHFFFAOYSA-N	-1	0	191.168	-1.401	40	0		AAABRM
Nc1cc(N)nc(S(=O)(=O)[O-])n1	1568377	169287782	/nfs/dbraw/zinc/28/77/82/169287782.db2.gz	GXPYJKQHOTYYGY-UHFFFAOYSA-N	-1	0	190.184	-1.112	40	0		AAABRM
Nc1nnc([O-])c(=O)n1N	38700922	169303880	/nfs/dbraw/zinc/30/38/80/169303880.db2.gz	UQYGXJDOOYFKRL-UHFFFAOYSA-N	-1	0	143.106	-2.772	40	0		AAABRM
Nc1nc(C(=O)[O-])c(N)c(=O)[nH]1	4876898	169304629	/nfs/dbraw/zinc/30/46/29/169304629.db2.gz	LEHSQNKJTKKEHJ-UHFFFAOYSA-N	-1	0	170.128	-1.368	40	0		AAABRM
Nc1nc(CC(=O)[O-])cc(=O)[nH]1	4714999	169305007	/nfs/dbraw/zinc/30/50/07/169305007.db2.gz	NFUONTBACKPJDT-UHFFFAOYSA-N	-1	0	169.140	-1.021	40	0		AAABRM
Nc1nc(=O)nc2[n-]cnn12	40175507	169306447	/nfs/dbraw/zinc/30/64/47/169306447.db2.gz	OWTHTOFXIYXQBP-UHFFFAOYSA-N	-1	0	152.117	-1.193	40	0		AAABRM
Nc1nnc(S(=O)(=O)CCO)[n-]1	85343336	169306665	/nfs/dbraw/zinc/30/66/65/169306665.db2.gz	ZZOXUEDLJIEPOH-UHFFFAOYSA-N	-1	0	192.200	-1.847	40	0		AAABRM
Nc1nc2n(n1)C(=O)C(=O)[N-]2	17005549	169308164	/nfs/dbraw/zinc/30/81/64/169308164.db2.gz	OBUBYXWLXRSLTH-UHFFFAOYSA-N	-1	0	153.101	-1.547	40	0		AAABRM
Nc1ncc2c(=O)[nH][n-]c(=O)c2n1	8617046	169309330	/nfs/dbraw/zinc/30/93/30/169309330.db2.gz	WPMXTPNECIDQKB-UHFFFAOYSA-N	-1	0	179.139	-1.411	40	0		AAABRM
Nc1ncnc(N)c1S(=O)(=O)[O-]	1752451	169310373	/nfs/dbraw/zinc/31/03/73/169310373.db2.gz	OPKCXXLBUQADAL-UHFFFAOYSA-N	-1	0	190.184	-1.112	40	0		AAABRM
Nc1nncn1CC(=O)[O-]	227173267	169310799	/nfs/dbraw/zinc/31/07/99/169310799.db2.gz	JBGQHGQVIJFJNE-UHFFFAOYSA-N	-1	0	142.118	-1.055	40	0		AAABRM
Nn1c(=S)[nH]nc([O-])c1=O	100672435	169313165	/nfs/dbraw/zinc/31/31/65/169313165.db2.gz	RYLAMFSFALAUGF-UHFFFAOYSA-N	-1	0	160.158	-1.654	40	0		AAABRM
Nn1nn[n-]c1=S	59482501	169313445	/nfs/dbraw/zinc/31/34/45/169313445.db2.gz	KRINVAVVCSZIDB-UHFFFAOYSA-N	-1	0	117.137	-1.324	40	0		AAABRM
O=C([O-])CN1NC(=O)CCC1=O	62720729	169339880	/nfs/dbraw/zinc/33/98/80/169339880.db2.gz	NCXHFXVBPRCRBU-UHFFFAOYSA-N	-1	0	172.140	-1.275	40	0		AAABRM
O=C([O-])CN1CC(=O)NC(=O)C1	4218944	169339984	/nfs/dbraw/zinc/33/99/84/169339984.db2.gz	FKJYBACGKOHVIN-UHFFFAOYSA-N	-1	0	172.140	-1.971	40	0		AAABRM
O=C([O-])CN1CCNS1(=O)=O	82655589	169340096	/nfs/dbraw/zinc/34/00/96/169340096.db2.gz	CAOIAIRIQOFOLW-UHFFFAOYSA-N	-1	0	180.185	-1.779	40	0		AAABRM
O=C([O-])CN1C[C@H](O)CC1=O	2559746	169340118	/nfs/dbraw/zinc/34/01/18/169340118.db2.gz	BMOXYLBGPIDAAN-SCSAIBSYSA-N	-1	0	159.141	-1.336	40	0		AAABRM
O=C([O-])C[NH2+][C@@H](CO)C(=O)[O-]	5829539	169340905	/nfs/dbraw/zinc/34/09/05/169340905.db2.gz	NAALTSITEQTADZ-VKHMYHEASA-N	-1	0	163.129	-1.894	40	0	endogenous,in-man	AAABRM
O=C([O-])CNC(=O)N1CCNC1=O	1106666	169341620	/nfs/dbraw/zinc/34/16/20/169341620.db2.gz	XHUAGSVUZDLANS-UHFFFAOYSA-N	-1	0	187.155	-1.194	40	0		AAABRM
O=C([O-])C[C@@H](O)[C@H](O)[C@H](O)CO	1529520	169342212	/nfs/dbraw/zinc/34/22/12/169342212.db2.gz	PALQXFMLVVWXFD-KODRXGBYSA-N	-1	0	180.156	-2.464	40	0	in-vitro,metabolite	AAABRM
O=C([O-])C[C@@H](O)[C@@H](O)[C@H](O)CO	1583696	169342495	/nfs/dbraw/zinc/34/24/95/169342495.db2.gz	PALQXFMLVVWXFD-ZMIZWQJLSA-N	-1	0	180.156	-2.464	40	0	in-vitro,metabolite	AAABRM
O=C([O-])C[C@H](O)[C@H](O)[C@H](O)CO	3869819	169342969	/nfs/dbraw/zinc/34/29/69/169342969.db2.gz	PALQXFMLVVWXFD-RPDRRWSUSA-N	-1	0	180.156	-2.464	40	0	in-vitro,metabolite	AAABRM
O=C([O-])C[C@H](O)[C@@H](O)[C@H](O)CO	3869820	169343411	/nfs/dbraw/zinc/34/34/11/169343411.db2.gz	PALQXFMLVVWXFD-MRKVFDINSA-N	-1	0	180.156	-2.464	40	0	in-vitro,metabolite	AAABRM
O=C([O-])Cn1nnnn1	21983803	169344608	/nfs/dbraw/zinc/34/46/08/169344608.db2.gz	KHTXFUMWXWRJCF-UHFFFAOYSA-N	-1	0	129.079	-1.847	40	0		AAABRM
O=C([O-])Cn1nncc1CO	39274343	169344711	/nfs/dbraw/zinc/34/47/11/169344711.db2.gz	OTFZWJVRVAJSHP-UHFFFAOYSA-N	-1	0	157.129	-1.145	40	0		AAABRM
O=C([O-])Cn1cnc2n[nH]nc2c1=O	96517292	169345257	/nfs/dbraw/zinc/34/52/57/169345257.db2.gz	XCVMZDISVNXWHX-UHFFFAOYSA-N	-1	0	195.138	-1.401	40	0		AAABRM
O=C([O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)CO	100029048	169345622	/nfs/dbraw/zinc/34/56/22/169345622.db2.gz	IZSRJDGCGRAUAR-WDCZJNDASA-N	-1	0	194.139	-3.285	40	0	in-man,metabolite	AAABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO	100029043	169345926	/nfs/dbraw/zinc/34/59/26/169345926.db2.gz	IZSRJDGCGRAUAR-WISUUJSJSA-N	-1	0	194.139	-3.285	40	0	in-man,metabolite	AAABRM
O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO	100029045	169345958	/nfs/dbraw/zinc/34/59/58/169345958.db2.gz	IZSRJDGCGRAUAR-LMVFSUKVSA-N	-1	0	194.139	-3.285	40	0	in-man,metabolite	AAABRM
O=C([O-])[C@@H](O)C[C@@H](O)[C@H](O)CO	1696607	169345973	/nfs/dbraw/zinc/34/59/73/169345973.db2.gz	YGMNHEPVTNXLLS-MROZADKFSA-N	-1	0	180.156	-2.464	40	0	in-vivo	AAABRM
O=C([O-])[C@@H](O)C[C@H](O)[C@@H](O)CO	4803506	169346126	/nfs/dbraw/zinc/34/61/26/169346126.db2.gz	YGMNHEPVTNXLLS-YUPRTTJUSA-N	-1	0	180.156	-2.464	40	0	in-vivo	AAABRM
O=C([O-])[C@@H]1/C(=C/CO)O[C@H]2CC(=O)N21	3830568	169346265	/nfs/dbraw/zinc/34/62/65/169346265.db2.gz	HZZVJAQRINQKSD-WHJCQOFKSA-N	-1	0	199.162	-1.096	40	0	biogenic,in-vitro	AAABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO	100029041	169346284	/nfs/dbraw/zinc/34/62/84/169346284.db2.gz	IZSRJDGCGRAUAR-YUPRTTJUSA-N	-1	0	194.139	-3.285	40	0	in-man,metabolite	AAABRM
O=C([O-])[C@@H](O)C[C@@H](O)[C@@H](O)CO	4803507	169346295	/nfs/dbraw/zinc/34/62/95/169346295.db2.gz	YGMNHEPVTNXLLS-WISUUJSJSA-N	-1	0	180.156	-2.464	40	0		AAABRM
O=C([O-])[C@@H]1C[C@@H](O)C(=O)N1	5328799	169348956	/nfs/dbraw/zinc/34/89/56/169348956.db2.gz	FMMYTMPRUGLGBL-STHAYSLISA-N	-1	0	145.114	-1.680	40	0		AAABRM
O=C([O-])[C@@H]1C[NH2+][C@H](C(=O)[O-])CN1	37263061	169348997	/nfs/dbraw/zinc/34/89/97/169348997.db2.gz	FBYDNPVPBDAFFV-IMJSIDKUSA-N	-1	0	174.156	-1.914	40	0		AAABRM
O=C([O-])[C@@H]1C[NH2+][C@@H](C(=O)[O-])CN1	37263060	169349006	/nfs/dbraw/zinc/34/90/06/169349006.db2.gz	FBYDNPVPBDAFFV-ZXZARUISSA-N	-1	0	174.156	-1.914	40	0		AAABRM
O=C([O-])[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	12359997	169350360	/nfs/dbraw/zinc/35/03/60/169350360.db2.gz	AEMOLEFTQBMNLQ-SKNVKGJNSA-N	-1	0	194.139	-3.129	40	0	in-vitro	AAABRM
O=C([O-])[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	12359998	169350387	/nfs/dbraw/zinc/35/03/87/169350387.db2.gz	AEMOLEFTQBMNLQ-PTPXTALPSA-N	-1	0	194.139	-3.129	40	0		AAABRM
O=C([O-])[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	71755582	169350400	/nfs/dbraw/zinc/35/04/00/169350400.db2.gz	AEMOLEFTQBMNLQ-ZGFJKJOTSA-N	-1	0	194.139	-3.129	40	0	in-vitro	AAABRM
O=C([O-])[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	4097166	169350460	/nfs/dbraw/zinc/35/04/60/169350460.db2.gz	AEMOLEFTQBMNLQ-AZLKCVHYSA-N	-1	0	194.139	-3.129	40	0	in-vitro	AAABRM
O=C([O-])[C@H]1/C(=C/CO)O[C@H]2CC(=O)N21	3830570	169351107	/nfs/dbraw/zinc/35/11/07/169351107.db2.gz	HZZVJAQRINQKSD-HYBPTEBLSA-N	-1	0	199.162	-1.096	40	0	biogenic,in-vitro	AAABRM
O=C([O-])[C@H]1C[NH2+]C[C@@H]1C(=O)[O-]	33685966	169353721	/nfs/dbraw/zinc/35/37/21/169353721.db2.gz	KMHDKGFRYVKQNW-IMJSIDKUSA-N	-1	0	159.141	-1.009	40	0		AAABRM
O=C([O-])[C@H]1C[NH2+][C@@H](C(=O)[O-])CN1	37263059	169354026	/nfs/dbraw/zinc/35/40/26/169354026.db2.gz	FBYDNPVPBDAFFV-QWWZWVQMSA-N	-1	0	174.156	-1.914	40	0		AAABRM
O=C([O-])[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	12359999	169355076	/nfs/dbraw/zinc/35/50/76/169355076.db2.gz	AEMOLEFTQBMNLQ-IPLSTXOASA-N	-1	0	194.139	-3.129	40	0		AAABRM
O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	2539632	169355118	/nfs/dbraw/zinc/35/51/18/169355118.db2.gz	AEMOLEFTQBMNLQ-NREQVXGBSA-N	-1	0	194.139	-3.129	40	0	in-vitro	AAABRM
O=C([O-])[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	4095780	169355133	/nfs/dbraw/zinc/35/51/33/169355133.db2.gz	AEMOLEFTQBMNLQ-SYJWYVCOSA-N	-1	0	194.139	-3.129	40	0	in-vitro	AAABRM
O=C1CNC(=O)[C@@H](C(=O)[O-])N1	76592919	169378230	/nfs/dbraw/zinc/37/82/30/169378230.db2.gz	CPCFVPKLPLOBDR-VKHMYHEASA-N	-1	0	158.113	-2.314	40	0		AAABRM
O=C1CNC(=O)[C@H](C(=O)[O-])N1	76592921	169378710	/nfs/dbraw/zinc/37/87/10/169378710.db2.gz	CPCFVPKLPLOBDR-GSVOUGTGSA-N	-1	0	158.113	-2.314	40	0		AAABRM
O=C1NC(=O)[C@](O)(C(=O)[O-])N1	4791994	169385281	/nfs/dbraw/zinc/38/52/81/169385281.db2.gz	BXTYRIKKNHXERN-BYPYZUCNSA-N	-1	0	160.085	-2.401	40	0		AAABRM
O=C1N[C@@H](C(=O)[O-])C[C@@H]1O	31723604	169388117	/nfs/dbraw/zinc/38/81/17/169388117.db2.gz	FMMYTMPRUGLGBL-GBXIJSLDSA-N	-1	0	145.114	-1.680	40	0		AAABRM
O=C1N[C@@H](C(=O)[O-])C[C@H]1O	5328801	169388680	/nfs/dbraw/zinc/38/86/80/169388680.db2.gz	FMMYTMPRUGLGBL-PWNYCUMCSA-N	-1	0	145.114	-1.680	40	0		AAABRM
O=C1N[C@H](C(=O)[O-])C[C@@H]1O	5328798	169389828	/nfs/dbraw/zinc/38/98/28/169389828.db2.gz	FMMYTMPRUGLGBL-HRFVKAFMSA-N	-1	0	145.114	-1.680	40	0		AAABRM
O=C1OC[C@@]2(C(=O)[O-])C(=O)OC[C@@H]12	1713284	169391476	/nfs/dbraw/zinc/39/14/76/169391476.db2.gz	YWGINIABZRFFPN-CLTAVNFZSA-N	-1	0	186.119	-1.213	40	0		AAABRM
O=C1OC[C@@]2(C(=O)[O-])C(=O)OC[C@H]12	1713282	169391625	/nfs/dbraw/zinc/39/16/25/169391625.db2.gz	YWGINIABZRFFPN-WVBDSBKLSA-N	-1	0	186.119	-1.213	40	0		AAABRM
O=C1OC[C@]2(C(=O)[O-])C(=O)OC[C@H]12	1713283	169392234	/nfs/dbraw/zinc/39/22/34/169392234.db2.gz	YWGINIABZRFFPN-NFNCENRGSA-N	-1	0	186.119	-1.213	40	0		AAABRM
O=C1OC[C@]2(C(=O)[O-])C(=O)OC[C@@H]12	1713285	169392240	/nfs/dbraw/zinc/39/22/40/169392240.db2.gz	YWGINIABZRFFPN-NOWQDGDBSA-N	-1	0	186.119	-1.213	40	0		AAABRM
O=CN(O)CC(=O)[O-]	1482078	169397647	/nfs/dbraw/zinc/39/76/47/169397647.db2.gz	URJHVPKUWOUENU-UHFFFAOYSA-N	-1	0	119.076	-1.081	40	0	in-vivo	AAABRM
O=CNC(=O)/C=C\C(=O)[O-]	100084064	169398215	/nfs/dbraw/zinc/39/82/15/169398215.db2.gz	HSKSAKBZUITULZ-UPHRSURJSA-N	-1	0	143.098	-1.100	40	0	in-vitro	AAABRM
O=CN[C@H](CCO)C(=O)[O-]	40699134	169398370	/nfs/dbraw/zinc/39/83/70/169398370.db2.gz	JKSPOYJSEWDDSQ-SCSAIBSYSA-N	-1	0	147.130	-1.432	40	0		AAABRM
O=CN[C@@H](CCO)C(=O)[O-]	40699132	169398810	/nfs/dbraw/zinc/39/88/10/169398810.db2.gz	JKSPOYJSEWDDSQ-BYPYZUCNSA-N	-1	0	147.130	-1.432	40	0		AAABRM
O=CNC(=O)/C=C/C(=O)[O-]	4727040	169398950	/nfs/dbraw/zinc/39/89/50/169398950.db2.gz	HSKSAKBZUITULZ-OWOJBTEDSA-N	-1	0	143.098	-1.100	40	0		AAABRM
O=c1nc2n(c(=O)[n-]1)CCN2	1682354	171000316	/nfs/dbraw/zinc/00/03/16/171000316.db2.gz	KZJQBBLYNDPFKU-UHFFFAOYSA-N	-1	0	154.129	-1.643	40	0		AAABRM
Nc1[n-]c(=O)c2nc[n-]c2[n+]1O	1728359	171002289	/nfs/dbraw/zinc/00/22/89/171002289.db2.gz	NHFYUOGLANHPMJ-UHFFFAOYSA-N	-1	0	167.128	-1.533	40	0	in-vitro	AAABRM
O=C([O-])c1[nH]c(=O)[nH]c(=O)c1CO	2024859	171003508	/nfs/dbraw/zinc/00/35/08/171003508.db2.gz	WJPUIAHEIGFMSY-UHFFFAOYSA-N	-1	0	186.123	-1.746	40	0		AAABRM
O=C([O-])C1(O)C[C@H](O)C(O)[C@H](O)C1	3870192	171010129	/nfs/dbraw/zinc/01/01/29/171010129.db2.gz	AAWZDTNXLSGCEK-XZJRVNAKSA-N	-1	0	192.167	-2.321	40	0	biogenic,in-vitro	AAABRM
O=c1[n-][nH]c(=O)n1O	5085335	171015609	/nfs/dbraw/zinc/01/56/09/171015609.db2.gz	YLISVVKTUVAGCN-UHFFFAOYSA-N	-1	0	117.064	-1.898	40	0		AAABRM
NC1NN=C(C(=O)[O-])N1	16137394	171030117	/nfs/dbraw/zinc/03/01/17/171030117.db2.gz	CIZOWYDQWZGNLH-SFOWXEAESA-N	-1	0	130.107	-2.180	40	0		AAABRM
O=C([O-])C(=O)[C@@H](O)[C@@H](O)[C@H](O)CO	21983366	171041138	/nfs/dbraw/zinc/04/11/38/171041138.db2.gz	VBUYCZFBVCCYFD-UZBSEBFBSA-N	-1	0	194.139	-3.285	40	0	in-man,metabolite	AAABRM
O=C([O-])C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO	25669369	171043912	/nfs/dbraw/zinc/04/39/12/171043912.db2.gz	VBUYCZFBVCCYFD-HZLVTQRSSA-N	-1	0	194.139	-3.285	40	0	in-man,metabolite	AAABRM
NC(=O)c1n[nH]c(=O)[n-]c1=O	39437869	171078870	/nfs/dbraw/zinc/07/88/70/171078870.db2.gz	CBMHAOUAWFJPHF-UHFFFAOYSA-N	-1	0	156.101	-1.618	40	0		AAABRM
CN(C)C(=O)CCNC(=O)C(=O)[O-]	45014971	171091513	/nfs/dbraw/zinc/09/15/13/171091513.db2.gz	CFJPIADBVSGJHW-UHFFFAOYSA-N	-1	0	188.183	-1.335	40	0	in-vitro	AAABRM
O=c1[n-]n2c(=S)[nH]nc2c(=O)[nH]1	101647179	171145940	/nfs/dbraw/zinc/14/59/40/171145940.db2.gz	GRHGCSLJUYTRES-UHFFFAOYSA-N	-1	0	185.168	-1.605	40	0		AAABRM
O=C([O-])CNc1c[nH]c(=O)[nH]c1=O	2116020	171161752	/nfs/dbraw/zinc/16/17/52/171161752.db2.gz	SEHSNEDHRLPAFU-UHFFFAOYSA-N	-1	0	185.139	-1.440	40	0	biogenic	AAABRM
O=C([O-])C[NH2+][C@H](CO)C(=O)[O-]	1587149	171162791	/nfs/dbraw/zinc/16/27/91/171162791.db2.gz	NAALTSITEQTADZ-GSVOUGTGSA-N	-1	0	163.129	-1.894	40	0	endogenous,in-man	AAABRM
NC(=O)c1nc(=O)[n-]c(=O)[nH]1	5116775	171197996	/nfs/dbraw/zinc/19/79/96/171197996.db2.gz	HJXJVORILFDIOT-UHFFFAOYSA-N	-1	0	156.101	-2.031	40	0	in-vitro	AAABRM
O=C([O-])[C@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1	100076909	290727230	/nfs/dbraw/zinc/72/72/30/290727230.db2.gz	AAWZDTNXLSGCEK-FNKGTGPASA-N	-1	0	192.167	-2.321	40	0	biogenic,in-vitro	AAABRM
O=C1CC[C@H](C(=O)[O-])NN1	57347156	325603722	/nfs/dbraw/zinc/60/37/22/325603722.db2.gz	GACHVEFLIPTKSF-GSVOUGTGSA-N	-1	0	144.130	-1.146	40	0		AAABRM
[NH3+]C[C@@H](C(=O)[O-])[C@H](O)C(=O)[O-]	225805632	325630213	/nfs/dbraw/zinc/63/02/13/325630213.db2.gz	ZZPAHEJRGGAUEH-GBXIJSLDSA-N	-1	0	163.129	-1.909	40	0		AAABRM
[NH3+]C[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	225805595	325630302	/nfs/dbraw/zinc/63/03/02/325630302.db2.gz	ZZPAHEJRGGAUEH-PWNYCUMCSA-N	-1	0	163.129	-1.909	40	0		AAABRM
O=c1[nH]c2nc(O)nc(O)c2nc1[O-]	1614490	342952304	/nfs/dbraw/zinc/95/23/04/342952304.db2.gz	MVKRISPIRVEPFM-UHFFFAOYSA-N	-1	0	196.122	-1.219	40	0	in-vitro	AAABRM
C[NH+](C)CC(O)(C(=O)[O-])C(=O)[O-]	1626890	342953024	/nfs/dbraw/zinc/95/30/24/342953024.db2.gz	PVEGFTDNTINBNP-UHFFFAOYSA-N	-1	0	177.156	-1.552	40	0		AAABRM
O=c1[nH]c(=O)c2ccc[n+]([O-])c2[nH]1	1635751	342953355	/nfs/dbraw/zinc/95/33/55/342953355.db2.gz	WPRYOSZKCACHRG-UHFFFAOYSA-N	-1	0	179.135	-1.150	40	0		AAABRM
O=C1NC(=O)[C@@](O)(C(=O)[O-])N1	1671554	342956387	/nfs/dbraw/zinc/95/63/87/342956387.db2.gz	BXTYRIKKNHXERN-SCSAIBSYSA-N	-1	0	160.085	-2.401	40	0		AAABRM
CNC(=O)c1nn(C)c(=O)[n-]c1=O	1687728	342958674	/nfs/dbraw/zinc/95/86/74/342958674.db2.gz	GWYLHMWRFFYWIN-UHFFFAOYSA-N	-1	0	184.155	-2.172	40	0		AAABRM
CN1C(=O)N=C([O-])[C@@H](N)C1=O	1705182	342960730	/nfs/dbraw/zinc/96/07/30/342960730.db2.gz	BWSLPDFWDSLDQQ-UWTATZPHSA-N	-1	0	157.129	-1.978	40	0		AAABRM
CN1C(=O)N=C([O-])[C@H](N)C1=O	5004403	342997842	/nfs/dbraw/zinc/99/78/42/342997842.db2.gz	BWSLPDFWDSLDQQ-REOHCLBHSA-N	-1	0	157.129	-1.978	40	0		AAABRM
C[C@](O)(C(=O)[O-])[C@@H](O)[C@H](O)CO	5341167	343001447	/nfs/dbraw/zinc/00/14/47/343001447.db2.gz	RJVPHXILZGIYQT-ALEPSDHESA-N	-1	0	180.156	-2.464	40	0		AAABRM
C[C@](O)(C(=O)[O-])[C@H](O)[C@H](O)CO	5341164	343001744	/nfs/dbraw/zinc/00/17/44/343001744.db2.gz	RJVPHXILZGIYQT-ZMIZWQJLSA-N	-1	0	180.156	-2.464	40	0		AAABRM
CN(C)S(=O)(=O)NCCC(=O)[O-]	5509086	343004156	/nfs/dbraw/zinc/00/41/56/343004156.db2.gz	XMIPFIKXSTVKHL-UHFFFAOYSA-N	-1	0	196.228	-1.143	40	0		AAABRM
CC1=NC(=O)C(C(N)=O)C([O-])=N1	16857702	343044699	/nfs/dbraw/zinc/04/46/99/343044699.db2.gz	SEPQHAWGZRFDGQ-UHFFFAOYSA-N	-1	0	169.140	-1.117	40	0		AAABRM
CNC(=O)NC(=O)C[P@@](=O)([O-])O	19203309	343051907	/nfs/dbraw/zinc/05/19/07/343051907.db2.gz	KJUROXNSJSAGCL-UHFFFAOYSA-N	-1	0	196.099	-1.380	40	0		AAABRM
CC1=C(C(N)=O)[C@@H](CC(=O)[O-])C(=O)N1	20417484	343072763	/nfs/dbraw/zinc/07/27/63/343072763.db2.gz	CAWWPQYVDIESLJ-SCSAIBSYSA-N	-1	0	198.178	-1.034	40	0		AAABRM
CN(N)CC(=O)[O-]	26507302	343088759	/nfs/dbraw/zinc/08/87/59/343088759.db2.gz	RWMZLUCRSBRPTG-UHFFFAOYSA-N	-1	0	104.109	-1.124	40	0		AAABRM
C[C@]1([C@H](O)CO)OC(=O)C(O)=C1[O-]	29786367	343092815	/nfs/dbraw/zinc/09/28/15/343092815.db2.gz	COBKSGNGDLRBNE-WVBDSBKLSA-N	-1	0	190.151	-1.017	40	0		AAABRM
C[C@]1(N)C(=O)[N-]C(=O)NC1=O	31672095	343093573	/nfs/dbraw/zinc/09/35/73/343093573.db2.gz	BILUBFWWLNYLQW-UHFFFAOYSA-N	-1	0	157.129	-1.726	40	0		AAABRM
C[C@H](NC1=NC(=O)CN1C)C(=O)[O-]	34746386	343124853	/nfs/dbraw/zinc/12/48/53/343124853.db2.gz	SKIVBBIKOOPRPR-BYPYZUCNSA-N	-1	0	185.183	-1.123	40	0	endogenous,in-man	AAABRM
O=C([O-])[C@H]1CNC1=O	106843862	343738551	/nfs/dbraw/zinc/73/85/51/343738551.db2.gz	TUKBZULTJRRCPE-REOHCLBHSA-N	-1	0	115.088	-1.183	40	0		AAABRM
O=Cc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O	1642471	351291267	/nfs/dbraw/zinc/29/12/67/351291267.db2.gz	HHVNSJSWSPVZPB-UHFFFAOYSA-N	-1	0	184.107	-1.426	40	0		AAABRM
O=Cc1[nH]c(=O)[nH]c(=O)c1C(=O)[O-]	1642651	351291518	/nfs/dbraw/zinc/29/15/18/351291518.db2.gz	ATMFFISCAPDFMC-UHFFFAOYSA-N	-1	0	184.107	-1.426	40	0		AAABRM
O=c1ccc(=O)n(CO)[n-]1	1652067	351291675	/nfs/dbraw/zinc/29/16/75/351291675.db2.gz	VICDFJLHZGCTDV-UHFFFAOYSA-N	-1	0	142.114	-1.514	40	0		AAABRM
O=c1cc(CO)[n-]nc1CO	1659953	351292405	/nfs/dbraw/zinc/29/24/05/351292405.db2.gz	CTONGHUGUSEONX-UHFFFAOYSA-N	-1	0	156.141	-1.246	40	0		AAABRM
CCS(=O)(=O)N[C@@H](CO)C(=O)[O-]	1691086	351294590	/nfs/dbraw/zinc/29/45/90/351294590.db2.gz	FWZQDUDLEZATFZ-BYPYZUCNSA-N	-1	0	197.212	-1.629	40	0		AAABRM
O=[P@]([O-])(O)CC[C@H](O)CO	1731973	351298667	/nfs/dbraw/zinc/29/86/67/351298667.db2.gz	ZUCRMPBYWBAFDW-BYPYZUCNSA-N	-1	0	170.101	-1.093	40	0	in-vitro	AAABRM
OC(O)c1n[nH]c(C(O)O)n1	3132311	351316870	/nfs/dbraw/zinc/31/68/70/351316870.db2.gz	UVVXFQZXKUEDSI-UHFFFAOYSA-N	-1	0	161.117	-2.229	40	0		AAABRM
O=c1cc([O-])[nH]c(=O)[nH]1	3626638	351318052	/nfs/dbraw/zinc/31/80/52/351318052.db2.gz	GWEJPUMJAQFCBN-UHFFFAOYSA-N	-1	0	128.087	-1.231	40	0	in-vitro	AAABRM
C[C@@](O)(C(=O)[O-])[C@H](O)[C@H](O)CO	5341165	351341556	/nfs/dbraw/zinc/34/15/56/351341556.db2.gz	RJVPHXILZGIYQT-KODRXGBYSA-N	-1	0	180.156	-2.464	40	0		AAABRM
O=[P@]([O-])(O)CC[C@@H](O)CO	5828862	351347296	/nfs/dbraw/zinc/34/72/96/351347296.db2.gz	ZUCRMPBYWBAFDW-SCSAIBSYSA-N	-1	0	170.101	-1.093	40	0	in-vitro	AAABRM
NC(=O)c1n[n-]c(=N[N+](=O)[O-])[nH]1	6861649	351353707	/nfs/dbraw/zinc/35/37/07/351353707.db2.gz	NEWZDWFCITVFHX-UHFFFAOYSA-N	-1	0	172.104	-1.493	40	0		AAABRM
CCS(=O)(=O)N[C@H](CO)C(=O)[O-]	8195671	351354861	/nfs/dbraw/zinc/35/48/61/351354861.db2.gz	FWZQDUDLEZATFZ-SCSAIBSYSA-N	-1	0	197.212	-1.629	40	0		AAABRM
O=c1nc2[nH]cnn2c(=O)[n-]1	16978065	351381205	/nfs/dbraw/zinc/38/12/05/351381205.db2.gz	MMIWFSYGEDHKDC-UHFFFAOYSA-N	-1	0	153.101	-1.482	40	0		AAABRM
C[C@@](O)(C[NH3+])P(=O)([O-])[O-]	55124823	351577605	/nfs/dbraw/zinc/57/76/05/351577605.db2.gz	YSLOAABVDIJCBL-VKHMYHEASA-N	-1	0	155.090	-1.169	40	0		AAABRM
O=C1CC[C@@H](C(=O)[O-])NN1	57347152	351578621	/nfs/dbraw/zinc/57/86/21/351578621.db2.gz	GACHVEFLIPTKSF-VKHMYHEASA-N	-1	0	144.130	-1.146	40	0		AAABRM
CC1=C(C(N)=O)[C@H](CC(=O)[O-])C(=O)N1	103590316	351708126	/nfs/dbraw/zinc/70/81/26/351708126.db2.gz	CAWWPQYVDIESLJ-BYPYZUCNSA-N	-1	0	198.178	-1.034	40	0		AAABRM
O=Nc1c([O-])[nH]c(=O)[nH]c1=O	104308611	351712539	/nfs/dbraw/zinc/71/25/39/351712539.db2.gz	YQLSDDPJHQTGEW-UHFFFAOYSA-N	-1	0	157.085	-1.513	40	0		AAABRM
[NH3+][C@@H]1CCS(=O)(=O)[C@@H]1C(=O)[O-]	144889955	351748387	/nfs/dbraw/zinc/74/83/87/351748387.db2.gz	BRWMMCLCRRORGU-DMTCNVIQSA-N	-1	0	179.197	-1.415	40	0		AAABRM
[NH3+][C@H]1CCS(=O)(=O)[C@H]1C(=O)[O-]	144890558	351748411	/nfs/dbraw/zinc/74/84/11/351748411.db2.gz	BRWMMCLCRRORGU-IUYQGCFVSA-N	-1	0	179.197	-1.415	40	0		AAABRM
[NH3+][C@@H]1CCS(=O)(=O)[C@H]1C(=O)[O-]	144890145	351748420	/nfs/dbraw/zinc/74/84/20/351748420.db2.gz	BRWMMCLCRRORGU-QWWZWVQMSA-N	-1	0	179.197	-1.415	40	0		AAABRM
[NH3+][C@H]1CCS(=O)(=O)[C@@H]1C(=O)[O-]	144890329	351748643	/nfs/dbraw/zinc/74/86/43/351748643.db2.gz	BRWMMCLCRRORGU-IMJSIDKUSA-N	-1	0	179.197	-1.415	40	0		AAABRM
O=C1NC(=O)[C@@]2(CC[S@](=O)C2)N1	225754130	351798692	/nfs/dbraw/zinc/79/86/92/351798692.db2.gz	BDMGYHGTGWZLPT-QTTZVWFDSA-N	-1	0	188.208	-1.283	40	0		AAABRM
O=C1NC(=O)[C@@]2(CC[S@@](=O)C2)N1	225754090	351798918	/nfs/dbraw/zinc/79/89/18/351798918.db2.gz	BDMGYHGTGWZLPT-PWCHPLFNSA-N	-1	0	188.208	-1.283	40	0		AAABRM
[NH3+]C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	225805651	351799978	/nfs/dbraw/zinc/79/99/78/351799978.db2.gz	ZZPAHEJRGGAUEH-HRFVKAFMSA-N	-1	0	163.129	-1.909	40	0		AAABRM
[NH3+]C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	225805612	351800077	/nfs/dbraw/zinc/80/00/77/351800077.db2.gz	ZZPAHEJRGGAUEH-STHAYSLISA-N	-1	0	163.129	-1.909	40	0		AAABRM
O=c1ccn(-n2ccc(=O)[nH]2)[nH]1	98177458	371658421	/nfs/dbraw/zinc/65/84/21/371658421.db2.gz	ZLGAJHPWDLICDL-UHFFFAOYSA-N	-1	0	166.140	-1.022	40	0		AAABRM
O=C([O-])C(O)(O)CCCCO	256027885	371738638	/nfs/dbraw/zinc/73/86/38/371738638.db2.gz	IDMYDFRODYSBOF-UHFFFAOYSA-N	-1	0	164.157	-1.086	40	0		AAABRM
CN1C(=O)[C@@H](C(=O)[O-])NC1=S	12416539	523721631	/nfs/dbraw/zinc/72/16/31/523721631.db2.gz	YLGDQVFELLTYQW-REOHCLBHSA-N	-1	0	174.181	-1.214	40	0		AAABRM
CN1C(=O)[C@H](C(=O)[O-])NC1=S	12416536	523725011	/nfs/dbraw/zinc/72/50/11/523725011.db2.gz	YLGDQVFELLTYQW-UWTATZPHSA-N	-1	0	174.181	-1.214	40	0		AAABRM
NC1(O)C(=O)[N-]C(=O)NC1=O	1590964	534552084	/nfs/dbraw/zinc/55/20/84/534552084.db2.gz	VSZJQRNBZXFRFL-UHFFFAOYSA-N	-1	0	159.101	-3.000	40	0		AAABRM
O=C([O-])CS(=O)(=O)c1nc[nH]n1	139668318	537989832	/nfs/dbraw/zinc/98/98/32/537989832.db2.gz	SQJRPTLTYXUQGZ-UHFFFAOYSA-N	-1	0	191.168	-1.337	40	0		AAABRM
O=CNc1nn[n-]n1	6691138	1423231396	/nfs/dbraw/zinc/23/13/96/1423231396.db2.gz	QDMPKKFNRFFSNK-UHFFFAOYSA-N	-1	0	113.080	-1.232	40	0		AAABRM
c1nnn(Cc2nnn[n-]2)n1	95185826	1423508122	/nfs/dbraw/zinc/50/81/22/1423508122.db2.gz	DLBVJTNBPVDHKG-UHFFFAOYSA-N	-1	0	152.121	-1.766	40	0		AAABRM
[NH3+][C@H](Cc1nnn[n-]1)C(=O)[O-]	5502361	1423531746	/nfs/dbraw/zinc/53/17/46/1423531746.db2.gz	UHDMAEPGMOIEHH-UWTATZPHSA-N	-1	0	157.133	-1.846	40	0	in-vitro	AAABRM
OC[C@H](O)[C@H](O)[C@H](O)c1nn[n-]n1	5812663	1423663300	/nfs/dbraw/zinc/66/33/00/1423663300.db2.gz	AQAONKSLRDMVDP-HZLVTQRSSA-N	-1	0	190.159	-3.053	40	0		AAABRM
O=c1[n-]nn[nH]1	81914191	1423699974	/nfs/dbraw/zinc/69/99/74/1423699974.db2.gz	JXBKZAYVMSNKHA-UHFFFAOYSA-N	-1	0	86.054	-1.095	40	0		AAABRM
[NH3+][C@@H](Cc1nnn[n-]1)C(=O)[O-]	5502359	1423714956	/nfs/dbraw/zinc/71/49/56/1423714956.db2.gz	UHDMAEPGMOIEHH-REOHCLBHSA-N	-1	0	157.133	-1.846	40	0	in-vitro	AAABRM
CNC(=O)Nc1nnn[n-]1	6452351	1424002185	/nfs/dbraw/zinc/00/21/85/1424002185.db2.gz	MLAUTFNMWNFUKA-UHFFFAOYSA-N	-1	0	142.122	-1.049	40	0		AAABRM
OC[C@@H](O)[C@H](O)[C@H](O)c1nn[n-]n1	5812665	1424259917	/nfs/dbraw/zinc/25/99/17/1424259917.db2.gz	AQAONKSLRDMVDP-UZBSEBFBSA-N	-1	0	190.159	-3.053	40	0		AAABRM
O=c1cc(-c2nn[n-]n2)[nH]c(=O)[nH]1	1682349	1424379226	/nfs/dbraw/zinc/37/92/26/1424379226.db2.gz	IQZGDJYDPKSVSY-UHFFFAOYSA-N	-1	0	180.127	-1.757	40	0		AAABRM
OC[C@@H](O)[C@@H](O)[C@H](O)c1nn[n-]n1	5812668	1424429605	/nfs/dbraw/zinc/42/96/05/1424429605.db2.gz	AQAONKSLRDMVDP-JJYYJPOSSA-N	-1	0	190.159	-3.053	40	0		AAABRM
CC(=O)NCc1nn[n-]n1	2578063	1424683314	/nfs/dbraw/zinc/68/33/14/1424683314.db2.gz	IWXUPAJHLLZSST-UHFFFAOYSA-N	-1	0	141.134	-1.164	40	0		AAABRM
OC[C@H](O)[C@@H](O)[C@H](O)c1nn[n-]n1	5812667	1424829976	/nfs/dbraw/zinc/82/99/76/1424829976.db2.gz	AQAONKSLRDMVDP-NUNKFHFFSA-N	-1	0	190.159	-3.053	40	0		AAABRM
CO[N-]C(=O)C(=O)OC	34426864	1169072914	/nfs/dbraw/zinc/07/29/14/1169072914.db2.gz	BHDSUCOHNGTWEA-UHFFFAOYSA-N	-1	0	133.103	-1.163	40	0		AAABRM
O=C([O-])C(=O)C(O)[C@H](O)[C@H](O)CO	105602315	1169141681	/nfs/dbraw/zinc/14/16/81/1169141681.db2.gz	VMISKUBJJRWDCN-DDKWQNNVSA-N	-1	0	194.139	-1.887	40	0		AAABRM
CN1C(=O)C(=O)[C@@]1(C)C(=O)[O-]	113566061	1169151335	/nfs/dbraw/zinc/15/13/35/1169151335.db2.gz	QKNVJGOKVSAVSL-LURJTMIESA-N	-1	0	157.125	-1.129	40	0		AAABRM
CN1C(=O)C(=O)[C@]1(C)C(=O)[O-]	118114209	1169161908	/nfs/dbraw/zinc/16/19/08/1169161908.db2.gz	QKNVJGOKVSAVSL-ZCFIWIBFSA-N	-1	0	157.125	-1.129	40	0		AAABRM
O=C([O-])C(=O)C(O)[C@H](O)[C@H](O)CO	145157201	1169223788	/nfs/dbraw/zinc/22/37/88/1169223788.db2.gz	VMISKUBJJRWDCN-SPCPFFNDSA-N	-1	0	194.139	-1.887	40	0		AAABRM
O=C([O-])[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1	238752886	1169422913	/nfs/dbraw/zinc/42/29/13/1169422913.db2.gz	AAWZDTNXLSGCEK-FZTZQNQQSA-N	-1	0	192.167	-2.321	40	0		AAABRM
CC1[C@H](N)C(=O)N1S(=O)(=O)[O-]	1560407575	1170661653	/nfs/dbraw/zinc/66/16/53/1170661653.db2.gz	BTIBSZGGLWQUSW-VKHMYHEASA-N	-1	0	179.177	-1.489	40	0		AAABRM
O=C([O-])C(O)[C@@H](O)CO	1560405354	1170661716	/nfs/dbraw/zinc/66/17/16/1170661716.db2.gz	KNUVPHAWTQHNMJ-REOHCLBHSA-N	-1	0	135.095	-1.671	40	0		AAABRM