smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[n-]oc(=O)c1[N+](=O)[O-]	11804032	343025187	/nfs/dbraw/zinc/02/51/87/343025187.db2.gz	UKZPIYGLFKZVAB-UHFFFAOYSA-N	-1	0	144.086	-0.740	40	30		ABEBRM
C[C@H](OS(C)(=O)=O)C(=O)[O-]	38292604	343186526	/nfs/dbraw/zinc/18/65/26/343186526.db2.gz	LFMBKSRGQHUJKP-VKHMYHEASA-N	-1	0	168.170	-0.564	40	30		ABEBRM
C#CCn1cc(CC(=O)[O-])nn1	96527945	166035841	/nfs/dbraw/zinc/03/58/41/166035841.db2.gz	BFUHSHDUSNWOHC-UHFFFAOYSA-N	-1	0	165.152	-0.462	40	30		ABEBRM
C#C[C@@](C)([NH3+])C(=O)[O-]	32501213	166037811	/nfs/dbraw/zinc/03/78/11/166037811.db2.gz	CDDYDNDKMRLQEC-RXMQYKEDSA-N	-1	0	113.116	-0.578	40	30		ABEBRM
C#Cc1cnn(CC(=O)[O-])c1	72339628	166044660	/nfs/dbraw/zinc/04/46/60/166044660.db2.gz	KPMSHBWJXMSMDG-UHFFFAOYSA-N	-1	0	150.137	-0.051	40	30		ABEBRM
C/C(=N/O)C(=O)[O-]	901292	166050646	/nfs/dbraw/zinc/05/06/46/166050646.db2.gz	MVGBKLTYYAYYGY-RQOWECAXSA-N	-1	0	103.077	-0.079	40	30	in-vitro	ABEBRM
C/C(=N/NC(N)=S)C(=O)[O-]	5132345	166051346	/nfs/dbraw/zinc/05/13/46/166051346.db2.gz	KQAYLOOXVDSLRI-KXFIGUGUSA-N	-1	0	161.186	-0.720	40	30		ABEBRM
C/C(=N/O)C(=O)NCC(=O)[O-]	4530562	166051388	/nfs/dbraw/zinc/05/13/88/166051388.db2.gz	XFGJGGZAHMFYOF-CLTKARDFSA-N	-1	0	160.129	-0.963	40	30		ABEBRM
C/C(=N\[O-])c1c[n+]([O-])ccn1	104137067	166052931	/nfs/dbraw/zinc/05/29/31/166052931.db2.gz	XBCHINXQLDZALA-VMPITWQZSA-N	-1	0	153.141	-0.087	40	30		ABEBRM
C/C(=N\[O-])[C@H](CO)S(C)(=O)=O	96524662	166053340	/nfs/dbraw/zinc/05/33/40/166053340.db2.gz	CXZCZCFZZWDLNN-WHEKYOLUSA-N	-1	0	181.213	-0.758	40	30		ABEBRM
CC(N)=[NH+]P(=O)([O-])[O-]	17126739	166057674	/nfs/dbraw/zinc/05/76/74/166057674.db2.gz	LOVXOOVMFJNSKD-UHFFFAOYSA-N	-1	0	138.063	-0.544	40	30		ABEBRM
C/N=C(\C#N)C(=O)C(=O)[O-]	100034493	166069959	/nfs/dbraw/zinc/06/99/59/166069959.db2.gz	BGFLTQNMGBKJTQ-XVNBXDOJSA-N	-1	0	140.098	-0.766	40	30		ABEBRM
C=C(C(=O)[O-])[C@@H]([NH3+])C(=O)[O-]	1580046	166112165	/nfs/dbraw/zinc/11/21/65/166112165.db2.gz	UAMWJYRYDNTFAQ-GSVOUGTGSA-N	-1	0	145.114	-0.961	40	30		ABEBRM
C=C(C(=O)[O-])[C@H]([NH3+])C(=O)[O-]	5157367	166112238	/nfs/dbraw/zinc/11/22/38/166112238.db2.gz	UAMWJYRYDNTFAQ-VKHMYHEASA-N	-1	0	145.114	-0.961	40	30		ABEBRM
C=C(C)C(=O)OCCS(=O)(=O)[O-]	1995148	166113515	/nfs/dbraw/zinc/11/35/15/166113515.db2.gz	PRAMZQXXPOLCIY-UHFFFAOYSA-N	-1	0	194.208	-0.007	40	30		ABEBRM
C=C(CC(=O)[O-])[C@H]([NH3+])C(=O)[O-]	5600795	166131741	/nfs/dbraw/zinc/13/17/41/166131741.db2.gz	OWIOLRLBBLWATG-YFKPBYRVSA-N	-1	0	159.141	-0.571	40	30		ABEBRM
C=C(CC(=O)[O-])[C@@H]([NH3+])C(=O)[O-]	1591538	166132189	/nfs/dbraw/zinc/13/21/89/166132189.db2.gz	OWIOLRLBBLWATG-RXMQYKEDSA-N	-1	0	159.141	-0.571	40	30		ABEBRM
C=C(CC(N)=O)C(=O)[O-]	1657058	166134252	/nfs/dbraw/zinc/13/42/52/166134252.db2.gz	JRXNBYBCTNEZQY-UHFFFAOYSA-N	-1	0	129.115	-0.497	40	30		ABEBRM
C=C1C(=O)OC[C@H]1C(=O)[O-]	5080407	166142131	/nfs/dbraw/zinc/14/21/31/166142131.db2.gz	WRYOVLZFCPKDCZ-SCSAIBSYSA-N	-1	0	142.110	-0.200	40	30		ABEBRM
C=C1C(=O)OC[C@@H]1C(=O)[O-]	1714188	166143052	/nfs/dbraw/zinc/14/30/52/166143052.db2.gz	WRYOVLZFCPKDCZ-BYPYZUCNSA-N	-1	0	142.110	-0.200	40	30		ABEBRM
C=CCN1CCN(CC(=O)[O-])CC1	19363025	166178314	/nfs/dbraw/zinc/17/83/14/166178314.db2.gz	RIVUQRGFWMXIBY-UHFFFAOYSA-N	-1	0	184.239	-0.125	40	30		ABEBRM
C=CCNC(=O)C(=O)[O-]	20184931	166182162	/nfs/dbraw/zinc/18/21/62/166182162.db2.gz	VEHTUXKHTUDELY-UHFFFAOYSA-N	-1	0	129.115	-0.627	40	30		ABEBRM
C=CCn1c(=O)[nH]cc(C(=O)[O-])c1=O	78401776	166208421	/nfs/dbraw/zinc/20/84/21/166208421.db2.gz	BZOZTXUKKQBYIT-UHFFFAOYSA-N	-1	0	196.162	-0.579	40	30		ABEBRM
C=CCn1c(N)c(C(=O)[O-])cnc1=O	222634023	166208492	/nfs/dbraw/zinc/20/84/92/166208492.db2.gz	NAGPJYPYGPFSJV-UHFFFAOYSA-N	-1	0	195.178	-0.290	40	30		ABEBRM
C=CCn1c(=O)cc(C(=O)[O-])[nH]c1=O	222647334	166208778	/nfs/dbraw/zinc/20/87/78/166208778.db2.gz	VHNHULQLHOAYRG-UHFFFAOYSA-N	-1	0	196.162	-0.579	40	30		ABEBRM
CC(=O)/C(C#N)=N/[O-]	100038515	166229972	/nfs/dbraw/zinc/22/99/72/166229972.db2.gz	DOOHWQFPTDAXJS-GQCTYLIASA-N	-1	0	112.088	-0.071	40	30		ABEBRM
CC(=O)CN=CC(=O)[O-]	13099507	166233751	/nfs/dbraw/zinc/23/37/51/166233751.db2.gz	MSPGICVMBGZJIQ-KXFIGUGUSA-N	-1	0	129.115	-0.269	40	30	in-vitro	ABEBRM
CC(=O)CN=CC(=O)[O-]	1569081	166233761	/nfs/dbraw/zinc/23/37/61/166233761.db2.gz	MSPGICVMBGZJIQ-QHHAFSJGSA-N	-1	0	129.115	-0.269	40	30	in-vitro	ABEBRM
CC(=O)N([O-])C(C)=O	1585059	166255533	/nfs/dbraw/zinc/25/55/33/166255533.db2.gz	PRIMJAQHWZOVPD-UHFFFAOYSA-N	-1	0	117.104	-0.229	40	30		ABEBRM
CC(=O)Oc1c([O-])cc(C)oc1=O	5082917	166291650	/nfs/dbraw/zinc/29/16/50/166291650.db2.gz	VPOWFCFQNHOSJZ-SSDOTTSWSA-N	-1	0	184.147	-0.052	40	30		ABEBRM
CC(=O)Oc1c([O-])cc(C)oc1=O	1716731	166293718	/nfs/dbraw/zinc/29/37/18/166293718.db2.gz	VPOWFCFQNHOSJZ-ZETCQYMHSA-N	-1	0	184.147	-0.052	40	30		ABEBRM
CCN1C(=O)[N-]C(=O)[C@@]1(C#N)NOC	38530128	167197913	/nfs/dbraw/zinc/19/79/13/167197913.db2.gz	UHLOZXUJVHDKAG-ZETCQYMHSA-N	-1	0	198.182	-0.867	40	30	in-vitro	ABEBRM
CCN1C(=O)[N-]C(=O)[C@]1(C#N)NOC	38530129	167200304	/nfs/dbraw/zinc/20/03/04/167200304.db2.gz	UHLOZXUJVHDKAG-SSDOTTSWSA-N	-1	0	198.182	-0.867	40	30	in-vitro	ABEBRM
CCN1CCC(C#N)=C([O-])C1=O	217784786	167218034	/nfs/dbraw/zinc/21/80/34/167218034.db2.gz	KEGBUKWOLVMREJ-LURJTMIESA-N	-1	0	166.180	-0.053	40	30		ABEBRM
CCN1CCC(C#N)=C([O-])C1=O	217784860	167219707	/nfs/dbraw/zinc/21/97/07/167219707.db2.gz	KEGBUKWOLVMREJ-ZCFIWIBFSA-N	-1	0	166.180	-0.053	40	30		ABEBRM
CCNC(=O)NC(=O)/C(C#N)=N\[O-]	5312127	167243356	/nfs/dbraw/zinc/24/33/56/167243356.db2.gz	LKDPYACUJRSFNP-WMZJFQQLSA-N	-1	0	184.155	-0.814	40	30		ABEBRM
CCOC(=O)/C(=N\[O-])C(=O)OC	13999129	167316998	/nfs/dbraw/zinc/31/69/98/167316998.db2.gz	JJTRUKGCEAQQIM-DAXSKMNVSA-N	-1	0	175.140	-0.447	40	30		ABEBRM
CCOC(=O)C(=N[O-])C(C)=O	254385743	167321623	/nfs/dbraw/zinc/32/16/23/167321623.db2.gz	IACSYDRIOYGJNH-UHFFFAOYSA-N	-1	0	159.141	-0.031	40	30		ABEBRM
CCOC(=O)c1cc(=O)o[n-]1	12398478	167325645	/nfs/dbraw/zinc/32/56/45/167325645.db2.gz	AFHIFVBPNXBVQL-UHFFFAOYSA-N	-1	0	157.125	-0.148	40	30		ABEBRM
CO/N=C(\C#N)C(=O)[O-]	34223188	168075105	/nfs/dbraw/zinc/07/51/05/168075105.db2.gz	LWZMFXQOIDFKQJ-ZZXKWVIFSA-N	-1	0	128.087	-0.403	40	30	in-vitro	ABEBRM
COC(=O)/C(C#N)=N\[O-]	100273924	168076366	/nfs/dbraw/zinc/07/63/66/168076366.db2.gz	ZTUBRMAHOKWHCL-UTCJRWHESA-N	-1	0	128.087	-0.487	40	30		ABEBRM
COC(=O)/C=C/C(=N\[O-])C(=O)OC	16189568	168078007	/nfs/dbraw/zinc/07/80/07/168078007.db2.gz	QWAKOAJLIGKICS-SALQQRKASA-N	-1	0	187.151	-0.281	40	30		ABEBRM
COC(=O)/C=N/[O-]	104242325	168078096	/nfs/dbraw/zinc/07/80/96/168078096.db2.gz	FOOPJRSDKYBEGG-DUXPYHPUSA-N	-1	0	103.077	-0.381	40	30		ABEBRM
COC(=O)/C=N\[O-]	14455583	168078159	/nfs/dbraw/zinc/07/81/59/168078159.db2.gz	FOOPJRSDKYBEGG-RQOWECAXSA-N	-1	0	103.077	-0.381	40	30		ABEBRM
COC(=O)C/C(=N/[O-])C(=O)OC	28297022	168080909	/nfs/dbraw/zinc/08/09/09/168080909.db2.gz	JWECQLZYJWQTOP-DAXSKMNVSA-N	-1	0	175.140	-0.447	40	30		ABEBRM
COC(=O)CCC([N+](=O)[O-])=[N+]([O-])[O-]	95116267	168085647	/nfs/dbraw/zinc/08/56/47/168085647.db2.gz	BILUUBFONLQIRJ-UHFFFAOYSA-N	-1	0	192.127	-0.486	40	30		ABEBRM
COCCn1cc(C#CC(=O)[O-])cn1	72209898	168177143	/nfs/dbraw/zinc/17/71/43/168177143.db2.gz	IYFGPNFJGHJHNZ-UHFFFAOYSA-N	-1	0	194.190	-0.034	40	30		ABEBRM
CS(=O)(=O)[C@@H]1C[C@@]1(C#N)C(=O)[O-]	217955620	168293678	/nfs/dbraw/zinc/29/36/78/168293678.db2.gz	BELKJRKSYBGVME-XINAWCOVSA-N	-1	0	189.192	-0.602	40	30		ABEBRM
CS(=O)(=O)[C@H]1C[C@]1(C#N)C(=O)[O-]	217955853	168295328	/nfs/dbraw/zinc/29/53/28/168295328.db2.gz	BELKJRKSYBGVME-UJURSFKZSA-N	-1	0	189.192	-0.602	40	30		ABEBRM
CS(=O)(=O)[C@@H]1C[C@]1(C#N)C(=O)[O-]	217955775	168295670	/nfs/dbraw/zinc/29/56/70/168295670.db2.gz	BELKJRKSYBGVME-INEUFUBQSA-N	-1	0	189.192	-0.602	40	30		ABEBRM
CS(=O)(=O)[C@H]1C[C@@]1(C#N)C(=O)[O-]	217955699	168295955	/nfs/dbraw/zinc/29/59/55/168295955.db2.gz	BELKJRKSYBGVME-NJGYIYPDSA-N	-1	0	189.192	-0.602	40	30		ABEBRM
CSc1nc(N)[n-]c(=O)c1C#N	8672884	168315360	/nfs/dbraw/zinc/31/53/60/168315360.db2.gz	DKCSAMDSKUVODZ-UHFFFAOYSA-N	-1	0	182.208	-0.054	40	30		ABEBRM
C[C@@H](CS)C(=O)NCC(=O)[O-]	22062078	168353412	/nfs/dbraw/zinc/35/34/12/168353412.db2.gz	VXOCIBBWDLKODX-BYPYZUCNSA-N	-1	0	177.225	-0.247	40	30	in-vitro	ABEBRM
C[C@H](CS)C(=O)NCC(=O)[O-]	22062081	168537574	/nfs/dbraw/zinc/53/75/74/168537574.db2.gz	VXOCIBBWDLKODX-SCSAIBSYSA-N	-1	0	177.225	-0.247	40	30	in-vitro	ABEBRM
Cn1c(N)c(C#N)c([O-])c(F)c1=O	95096571	169033149	/nfs/dbraw/zinc/03/31/49/169033149.db2.gz	UDGWZTJUVFFVEU-UHFFFAOYSA-N	-1	0	183.142	-0.316	40	30		ABEBRM
Cn1cc(C#CC(=O)[O-])cn1	72339636	169035882	/nfs/dbraw/zinc/03/58/82/169035882.db2.gz	YKMRCTUJGWNAMI-UHFFFAOYSA-N	-1	0	150.137	-0.144	40	30		ABEBRM
Cn1cc(/C=N/[O-])nn1	72220882	169036052	/nfs/dbraw/zinc/03/60/52/169036052.db2.gz	RIALIYPLKPHCAX-GORDUTHDSA-N	-1	0	126.119	-0.377	40	30		ABEBRM
Cn1nnnc1/C=N/[O-]	96509954	169070242	/nfs/dbraw/zinc/07/02/42/169070242.db2.gz	LUPFKLHOXWMNHA-DUXPYHPUSA-N	-1	0	127.107	-0.982	40	30		ABEBRM
N#CCC(=O)[N-]C#N	35270626	169092485	/nfs/dbraw/zinc/09/24/85/169092485.db2.gz	KTZUXSWSWXTCQG-UHFFFAOYSA-N	-1	0	109.088	-0.503	40	30		ABEBRM
N#CCOS(=O)(=O)[O-]	4683031	169099417	/nfs/dbraw/zinc/09/94/17/169099417.db2.gz	CFGYCTVTWAADQP-UHFFFAOYSA-N	-1	0	137.116	-0.671	40	30		ABEBRM
N#CCS(=O)(=O)[O-]	45008132	169101087	/nfs/dbraw/zinc/10/10/87/169101087.db2.gz	QMJWCTXTDYGKKZ-UHFFFAOYSA-N	-1	0	121.117	-0.602	40	30		ABEBRM
N#CCc1n[n-]c(=O)o1	211620849	169104348	/nfs/dbraw/zinc/10/43/48/169104348.db2.gz	UNVQOHDVTQHGKO-UHFFFAOYSA-N	-1	0	125.087	-0.571	40	30		ABEBRM
N#CCn1cc(C(=O)[O-])nn1	62295520	169106524	/nfs/dbraw/zinc/10/65/24/169106524.db2.gz	ZWRKFKVETIDAHK-UHFFFAOYSA-N	-1	0	152.113	-0.500	40	30		ABEBRM
N#C[C@H]1C[NH2+][C@H](C(=O)[O-])C1	40448639	169113215	/nfs/dbraw/zinc/11/32/15/169113215.db2.gz	ZMDXRGOZLRLRQN-WHFBIAKZSA-N	-1	0	140.142	-0.427	40	30		ABEBRM
N#C[C@H]1C[NH2+][C@@H](C(=O)[O-])C1	96125909	169113308	/nfs/dbraw/zinc/11/33/08/169113308.db2.gz	ZMDXRGOZLRLRQN-CRCLSJGQSA-N	-1	0	140.142	-0.427	40	30		ABEBRM
N#Cc1c(Cl)nc(N)[n-]c1=O	39392158	169114582	/nfs/dbraw/zinc/11/45/82/169114582.db2.gz	MCXNJBLPLAZMEY-UHFFFAOYSA-N	-1	0	170.559	-0.123	40	30		ABEBRM
N#Cc1c(C(=O)[O-])cc[nH]c1=O	82404435	169114608	/nfs/dbraw/zinc/11/46/08/169114608.db2.gz	HHPYRVORPCLGQG-UHFFFAOYSA-N	-1	0	164.120	-0.055	40	30		ABEBRM
N#Cc1cnc(N)[n-]c1=O	17039866	169115501	/nfs/dbraw/zinc/11/55/01/169115501.db2.gz	YAKNECSSHHNRNA-UHFFFAOYSA-N	-1	0	136.114	-0.776	40	30		ABEBRM
N#Cc1cn[n-]c(=O)c1C#N	71255470	169130562	/nfs/dbraw/zinc/13/05/62/169130562.db2.gz	VCLUOFBFTWUWIJ-UHFFFAOYSA-N	-1	0	146.109	-0.074	40	30		ABEBRM
N#Cc1n[n-]c2ccnn2c1=O	6500024	169131533	/nfs/dbraw/zinc/13/15/33/169131533.db2.gz	LJRAMGXIUJABOL-UHFFFAOYSA-N	-1	0	161.124	-0.298	40	30		ABEBRM
N/C(=N\O)NN=Cc1ncccc1O	6511523	169133250	/nfs/dbraw/zinc/13/32/50/169133250.db2.gz	WAJUJFNRZDWASM-ONNFQVAWSA-N	-1	0	195.182	-0.585	40	30		ABEBRM
NN=C1/C(=N\O)CCc2nonc21	100213097	169135026	/nfs/dbraw/zinc/13/50/26/169135026.db2.gz	DDOGFELTDZPGFS-ASMGUSSBSA-N	-1	0	181.155	-0.491	40	30		ABEBRM
NC(N=O)NN=Cc1ncccc1O	8655962	169143515	/nfs/dbraw/zinc/14/35/15/169143515.db2.gz	WAJUJFNRZDWASM-WMZJFQQLSA-N	-1	0	195.182	-0.376	40	30		ABEBRM
NN=C1CC(C(=O)[O-])C1	96527926	169234082	/nfs/dbraw/zinc/23/40/82/169234082.db2.gz	KQMCTKMXRTVPEZ-UHFFFAOYSA-N	-1	0	128.131	-0.204	40	30		ABEBRM
Nc1[nH+]c(C(=N[O-])C(=O)[O-])cs1	255004223	169304458	/nfs/dbraw/zinc/30/44/58/169304458.db2.gz	URGSBEYHHRKMJL-UHFFFAOYSA-N	-1	0	187.180	-0.012	40	30		ABEBRM
Nc1[nH+]c(/C(=N\[O-])C(=O)[O-])cs1	5161637	169305102	/nfs/dbraw/zinc/30/51/02/169305102.db2.gz	URGSBEYHHRKMJL-FPYGCLRLSA-N	-1	0	187.180	-0.012	40	30		ABEBRM
O=c1nc2onnc2c(C=NO)[n-]1	102867526	169314149	/nfs/dbraw/zinc/31/41/49/169314149.db2.gz	OAVRDTQPIZWBQE-LZCJLJQNSA-N	-1	0	181.111	-0.474	40	30		ABEBRM
O=C([N-]CC#CCO)C(F)(F)F	1614435	169327102	/nfs/dbraw/zinc/32/71/02/169327102.db2.gz	KCELTCFMLPYTQM-UHFFFAOYSA-N	-1	0	181.113	-0.339	40	30		ABEBRM
O=C(NO)c1cc(=O)[n-]o1	16983356	169331717	/nfs/dbraw/zinc/33/17/17/169331717.db2.gz	MRTLHKINKKLJRV-UHFFFAOYSA-N	-1	0	144.086	-0.913	40	30		ABEBRM
O=C([O-])/C=N/O	4738116	169335163	/nfs/dbraw/zinc/33/51/63/169335163.db2.gz	PBZUAIHRZUBBAJ-HNQUOIGGSA-N	-1	0	89.050	-0.469	40	30		ABEBRM
O=C([O-])C1=CNCCC1=O	104247555	169335963	/nfs/dbraw/zinc/33/59/63/169335963.db2.gz	IHDJOMHVIQMORY-UHFFFAOYSA-N	-1	0	141.126	-0.483	40	30		ABEBRM
O=C([O-])CNC=C1C(=O)CCCC1=O	13286100	169341036	/nfs/dbraw/zinc/34/10/36/169341036.db2.gz	PNSKUULZYDTPEX-UHFFFAOYSA-N	-1	0	197.190	-0.133	40	30		ABEBRM
O=C([O-])[C@@H](O)CS	968221	169346179	/nfs/dbraw/zinc/34/61/79/169346179.db2.gz	OLQOVQTWRIJPRE-REOHCLBHSA-N	-1	0	122.145	-0.638	40	30	endogenous,in-man	ABEBRM
O=C([O-])[C@H](O)CS	968222	169350604	/nfs/dbraw/zinc/35/06/04/169350604.db2.gz	OLQOVQTWRIJPRE-UWTATZPHSA-N	-1	0	122.145	-0.638	40	30	endogenous,in-man	ABEBRM
O=C1C=C([O-])[C@@H]2O[C@@H]2C1=O	18177957	169365964	/nfs/dbraw/zinc/36/59/64/169365964.db2.gz	HWTYHISMBRULSZ-NTSWFWBYSA-N	-1	0	140.094	-0.653	40	30		ABEBRM
O=C1C=C2C[C@H](C(=O)[O-])NC2=CC1=O	30729413	169366908	/nfs/dbraw/zinc/36/69/08/169366908.db2.gz	VJNCICVKUHKIIV-ZCFIWIBFSA-N	-1	0	193.158	-0.605	40	30	endogenous,in-man	ABEBRM
O=C1C=C2C[C@@H](C(=O)[O-])NC2=CC1=O	30724207	169366997	/nfs/dbraw/zinc/36/69/97/169366997.db2.gz	VJNCICVKUHKIIV-LURJTMIESA-N	-1	0	193.158	-0.605	40	30	endogenous,in-man	ABEBRM
O=CC(=C[O-])c1n[nH]cc1[N+](=O)[O-]	101674191	169395737	/nfs/dbraw/zinc/39/57/37/169395737.db2.gz	GQNPLYPOWQIFEP-UHFFFAOYSA-N	-1	0	183.123	-0.201	40	30		ABEBRM
O=CC(F)=C[O-]	100442872	169395770	/nfs/dbraw/zinc/39/57/70/169395770.db2.gz	RWXXZBHAXXHXLC-UHFFFAOYSA-N	-1	0	90.053	-0.278	40	30		ABEBRM
O=CCCn1[n-]c(=O)ccc1=O	1623989	169396751	/nfs/dbraw/zinc/39/67/51/169396751.db2.gz	VSYWOROPESYNFP-UHFFFAOYSA-N	-1	0	168.152	-0.874	40	30		ABEBRM
O=C[C@@H](F)C(=O)[O-]	34214542	169399601	/nfs/dbraw/zinc/39/96/01/169399601.db2.gz	UJZAWQINJHZMNV-UWTATZPHSA-N	-1	0	106.052	-0.392	40	30	in-vitro	ABEBRM
C[N+]([O-])(CCC#N)CC(=O)[O-]	1704323	171001614	/nfs/dbraw/zinc/00/16/14/171001614.db2.gz	YUVYKZCTIROVLD-UHFFFAOYSA-N	-1	0	158.157	-0.071	40	30		ABEBRM
O=C([O-])C[n+]1[n-]c(=O)n2ccccc21	2026586	171003599	/nfs/dbraw/zinc/00/35/99/171003599.db2.gz	KDZXKLNFYCKNBI-UHFFFAOYSA-O	-1	0	194.170	-0.588	40	30		ABEBRM
N#CC(C#N)=N[N-]c1nc[nH]n1	3165161	171009789	/nfs/dbraw/zinc/00/97/89/171009789.db2.gz	KRGGZPUHODCARZ-UHFFFAOYSA-N	-1	0	161.128	-0.380	40	30		ABEBRM
C[S+](C)c1c([O-])[nH]c(=O)[n-]c1=O	5049523	171014511	/nfs/dbraw/zinc/01/45/11/171014511.db2.gz	WGFJAEKXHQOQRQ-UHFFFAOYSA-O	-1	0	189.216	-0.994	40	30		ABEBRM
CN(C)C(=O)/C(C#N)=N/[O-]	4829276	171014587	/nfs/dbraw/zinc/01/45/87/171014587.db2.gz	FSKSSTQAPZUBLG-QPJJXVBHSA-N	-1	0	141.130	-0.572	40	30		ABEBRM
O=C([O-])/C(Cc1cn[nH]n1)=N/O	4879418	171014738	/nfs/dbraw/zinc/01/47/38/171014738.db2.gz	PMFKQZGFOMVNMB-XBXARRHUSA-N	-1	0	170.128	-0.738	40	30	in-vitro	ABEBRM
NC(=S)N/N=C(\CF)C(=O)[O-]	4974434	171015050	/nfs/dbraw/zinc/01/50/50/171015050.db2.gz	GHLVCHKWWVLIMR-FARCUNLSSA-N	-1	0	179.176	-0.770	40	30		ABEBRM
C=CC(=O)C(=O)[O-]	5157512	171015683	/nfs/dbraw/zinc/01/56/83/171015683.db2.gz	DGUBLKUCHAAUFT-UHFFFAOYSA-N	-1	0	100.073	-0.174	40	30	in-vitro	ABEBRM
[O-]/N=C1\CCCc2no[n+]([O-])c21	5290453	171016183	/nfs/dbraw/zinc/01/61/83/171016183.db2.gz	UKOVCVQBLSFKFX-QPJJXVBHSA-N	-1	0	169.140	-0.177	40	30		ABEBRM
O=C([O-])C[n+]1ccc(C(=O)[O-])cc1	5670289	171017054	/nfs/dbraw/zinc/01/70/54/171017054.db2.gz	QGXSOZPDTNGUGP-UHFFFAOYSA-O	-1	0	182.155	-0.243	40	30		ABEBRM
CC1(C)OC(=O)C(=NO)C(=O)O1	5963744	171019124	/nfs/dbraw/zinc/01/91/24/171019124.db2.gz	SWNMIBMITNARIM-UHFFFAOYSA-N	-1	0	173.124	-0.347	40	30		ABEBRM
NC(=S)N/N=C(/CF)C(=O)[O-]	6292504	171019544	/nfs/dbraw/zinc/01/95/44/171019544.db2.gz	GHLVCHKWWVLIMR-UQCOIBPSSA-N	-1	0	179.176	-0.770	40	30		ABEBRM
C#CCN1C[C@H](C(=O)[O-])CC1=O	36333659	171022224	/nfs/dbraw/zinc/02/22/24/171022224.db2.gz	ANFMYWSCDVATLV-ZCFIWIBFSA-N	-1	0	167.164	-0.447	40	30		ABEBRM
C#CCN1C[C@@H](C(=O)[O-])CC1=O	36333661	171022361	/nfs/dbraw/zinc/02/23/61/171022361.db2.gz	ANFMYWSCDVATLV-LURJTMIESA-N	-1	0	167.164	-0.447	40	30		ABEBRM
N#C/C(=N\[O-])c1nonc1N	15221727	171029063	/nfs/dbraw/zinc/02/90/63/171029063.db2.gz	CRGBIDJQZXKUSS-FARCUNLSSA-N	-1	0	153.101	-0.646	40	30		ABEBRM
O=C1C=C([O-])/C(=N/O)C=C1NO	16137435	171030699	/nfs/dbraw/zinc/03/06/99/171030699.db2.gz	QPRDQQVOOZSJIK-XBXARRHUSA-N	-1	0	170.124	-0.296	40	30		ABEBRM
O=c1nc2onnc2c(/C=N\O)[n-]1	17299270	171032088	/nfs/dbraw/zinc/03/20/88/171032088.db2.gz	OAVRDTQPIZWBQE-BHQIHCQQSA-N	-1	0	181.111	-0.886	40	30		ABEBRM
O=C([O-])C(Cc1cn[nH]n1)=NO	29589874	171048913	/nfs/dbraw/zinc/04/89/13/171048913.db2.gz	PMFKQZGFOMVNMB-YWEYNIOJSA-N	-1	0	170.128	-0.738	40	30	in-vitro	ABEBRM
N#CCCS(=O)(=O)CC(=O)[O-]	58256858	171100909	/nfs/dbraw/zinc/10/09/09/171100909.db2.gz	HQHDGKAIYRHSEZ-UHFFFAOYSA-N	-1	0	177.181	-0.601	40	30		ABEBRM
N#CCC([N+](=O)[O-])=[N+]([O-])[O-]	105344685	171148662	/nfs/dbraw/zinc/14/86/62/171148662.db2.gz	IGHLLNPDIBDQRI-UHFFFAOYSA-N	-1	0	145.074	-0.525	40	30		ABEBRM
N#CC(=N[N-]c1nc[nH]n1)[N+](=O)[O-]	5005026	171161764	/nfs/dbraw/zinc/16/17/64/171161764.db2.gz	YFYWEONKXXAPCS-FPYGCLRLSA-N	-1	0	181.115	-0.670	40	30		ABEBRM
N#CCC[NH2+][C@@H](CC(=O)[O-])C(=O)[O-]	1733664	171163241	/nfs/dbraw/zinc/16/32/41/171163241.db2.gz	ZXILGGRQFZQBAP-YFKPBYRVSA-N	-1	0	186.167	-0.582	40	30		ABEBRM
C=CCOC(=O)N[C@@H](CO)C(=O)[O-]	2584020	171163888	/nfs/dbraw/zinc/16/38/88/171163888.db2.gz	GYRYAHKJRNWKMK-YFKPBYRVSA-N	-1	0	189.167	-0.656	40	30		ABEBRM
N#CCCC([N+](=O)[O-])=[N+]([O-])[O-]	95116275	171197883	/nfs/dbraw/zinc/19/78/83/171197883.db2.gz	OIXDYPNHYFWCIB-UHFFFAOYSA-N	-1	0	159.101	-0.135	40	30		ABEBRM
CC#CS(=O)(=O)[O-]	5158098	171204916	/nfs/dbraw/zinc/20/49/16/171204916.db2.gz	FYHLDUXIKXBAAT-UHFFFAOYSA-N	-1	0	120.129	-0.145	40	30		ABEBRM
C#CCOC[C@H]1CNC(=S)O1	6360327	171205455	/nfs/dbraw/zinc/20/54/55/171205455.db2.gz	GRCXRCCKFVZMAP-ZCFIWIBFSA-N	-1	0	171.221	-0.091	40	30		ABEBRM
[O-]/N=C/c1c[n+]([O-])cn1O	105344631	171211890	/nfs/dbraw/zinc/21/18/90/171211890.db2.gz	UVRHLEYTALDIMN-ORCRQEGFSA-N	-1	0	143.102	-0.833	40	30		ABEBRM
[O-]/N=C\c1n(O)cc[n+]1[O-]	100243022	190611470	/nfs/dbraw/zinc/61/14/70/190611470.db2.gz	GIYNRPHNOZABMN-HYXAFXHYSA-N	-1	0	143.102	-0.833	40	30		ABEBRM
O=C([O-])C=[N+]([O-])O	5380623	207350898	/nfs/dbraw/zinc/35/08/98/207350898.db2.gz	AZLGKMJZIFAEST-UHFFFAOYSA-N	-1	0	105.049	-0.959	40	30		ABEBRM
O=C1C=C([O-])[C@H]2O[C@H]2C1=O	160769	342930166	/nfs/dbraw/zinc/93/01/66/342930166.db2.gz	HWTYHISMBRULSZ-RITPCOANSA-N	-1	0	140.094	-0.653	40	30		ABEBRM
CC[C@]1(C=O)C(=O)NC(=O)N1C	1634253	342953518	/nfs/dbraw/zinc/95/35/18/342953518.db2.gz	AGVVNQQATAIRJH-ZETCQYMHSA-N	-1	0	170.168	-0.484	40	30		ABEBRM
Cc1ccn(CC(=O)[O-])c(=N)c1	3183658	342981941	/nfs/dbraw/zinc/98/19/41/342981941.db2.gz	UUNHVIWPUCQRMV-UHFFFAOYSA-O	-1	0	167.188	-0.051	40	30		ABEBRM
CC(C)N1CC(C#N)=C([O-])C1=O	4722973	342994499	/nfs/dbraw/zinc/99/44/99/342994499.db2.gz	JWODGKSSAMJXMR-LURJTMIESA-N	-1	0	166.180	-0.054	40	30		ABEBRM
CN1CC(C#N)=C([O-])C1=O	4722972	342994588	/nfs/dbraw/zinc/99/45/88/342994588.db2.gz	GEGFGRKJMFGDLJ-BYPYZUCNSA-N	-1	0	138.126	-0.833	40	30		ABEBRM
CNC(=S)N/N=C(/C)C(=O)[O-]	5412003	343002103	/nfs/dbraw/zinc/00/21/03/343002103.db2.gz	CWAVTTZFFUNOFI-CLTKARDFSA-N	-1	0	175.213	-0.459	40	30		ABEBRM
CC(C)N1CC(C#N)=C([O-])C1=O	5455239	343003047	/nfs/dbraw/zinc/00/30/47/343003047.db2.gz	JWODGKSSAMJXMR-ZCFIWIBFSA-N	-1	0	166.180	-0.054	40	30		ABEBRM
CN/N=C(/C)C(=O)[O-]	5707185	343006681	/nfs/dbraw/zinc/00/66/81/343006681.db2.gz	XTHGUOLIAUGFIS-UTCJRWHESA-N	-1	0	116.120	-0.334	40	30		ABEBRM
CN/N=C(\C)C(=O)[O-]	16939438	343045120	/nfs/dbraw/zinc/04/51/20/343045120.db2.gz	XTHGUOLIAUGFIS-ZZXKWVIFSA-N	-1	0	116.120	-0.334	40	30		ABEBRM
N#CCCN(CC(=O)[O-])N=O	19909182	343064162	/nfs/dbraw/zinc/06/41/62/343064162.db2.gz	YVKUQESTTXLFKQ-UHFFFAOYSA-N	-1	0	157.129	-0.032	40	30		ABEBRM
C[C@H](S)C(=O)N[C@@H](C)C(=O)[O-]	65743185	343408913	/nfs/dbraw/zinc/40/89/13/343408913.db2.gz	OLUPPFVCOICYML-IMJSIDKUSA-N	-1	0	177.225	-0.106	40	30	in-vitro	ABEBRM
C[C@H](NC(=O)[C@@H](C)S)C(=O)[O-]	65743184	343408998	/nfs/dbraw/zinc/40/89/98/343408998.db2.gz	OLUPPFVCOICYML-IUYQGCFVSA-N	-1	0	177.225	-0.106	40	30	in-vitro	ABEBRM
N#CCC(=O)N1CCC[C@@H]1C(=O)[O-]	82254874	343596513	/nfs/dbraw/zinc/59/65/13/343596513.db2.gz	PNGVPFFNWFVCBV-ZCFIWIBFSA-N	-1	0	182.179	-0.024	40	30		ABEBRM
N#CCC(=O)N1CCC[C@H]1C(=O)[O-]	82254875	343596594	/nfs/dbraw/zinc/59/65/94/343596594.db2.gz	PNGVPFFNWFVCBV-LURJTMIESA-N	-1	0	182.179	-0.024	40	30		ABEBRM
CC1=C([O-])[C@@H]2O[C@@H]2C(=O)C1=O	100031677	343709248	/nfs/dbraw/zinc/70/92/48/343709248.db2.gz	ATFNSNUJZOYXFC-NKWVEPMBSA-N	-1	0	154.121	-0.262	40	30		ABEBRM
Cc1nnc2[n-]c(CC#N)nn2c1=O	100128330	343711402	/nfs/dbraw/zinc/71/14/02/343711402.db2.gz	FGMHNPKXXUNIJF-UHFFFAOYSA-N	-1	0	190.166	-0.813	40	30		ABEBRM
O=C1C=C([O-])/C(=N\O)C=C1NO	100988383	343721593	/nfs/dbraw/zinc/72/15/93/343721593.db2.gz	QPRDQQVOOZSJIK-YWEYNIOJSA-N	-1	0	170.124	-0.296	40	30		ABEBRM
CC(=O)[C@H](C(=O)[O-])C(=O)C=C1OC1=O	230484039	344636571	/nfs/dbraw/zinc/63/65/71/344636571.db2.gz	DKUXZUQNEOSMHT-YTGOSFIHSA-N	-1	0	198.130	-0.714	40	30		ABEBRM
CC(=O)[C@@H](C(=O)[O-])C(=O)C=C1OC1=O	230484078	344636590	/nfs/dbraw/zinc/63/65/90/344636590.db2.gz	DKUXZUQNEOSMHT-HYIMLASBSA-N	-1	0	198.130	-0.714	40	30		ABEBRM
N#CCCn1cc(C(=O)[O-])nn1	256050143	344937169	/nfs/dbraw/zinc/93/71/69/344937169.db2.gz	CXFAGJQSXHYPSS-UHFFFAOYSA-N	-1	0	166.140	-0.110	40	30		ABEBRM
N#CCCS(=O)(=O)[O-]	1586433	351289148	/nfs/dbraw/zinc/28/91/48/351289148.db2.gz	IEDUQDJAJCRCHF-UHFFFAOYSA-N	-1	0	135.144	-0.212	40	30		ABEBRM
O=c1[nH]cc(CS)c(=O)[nH]1	5299075	351341348	/nfs/dbraw/zinc/34/13/48/351341348.db2.gz	UJHZBYGCKHWQJT-UHFFFAOYSA-N	-1	0	158.182	-0.507	40	30		ABEBRM
O=[N+]([O-])C(C=NO)=N[N-]c1nc[nH]n1	5670165	351346422	/nfs/dbraw/zinc/34/64/22/351346422.db2.gz	VVAWBMDYLNFOQG-ZDCAJGCJSA-N	-1	0	199.130	-0.733	40	30		ABEBRM
N#CCC[NH2+][C@H](CC(=O)[O-])C(=O)[O-]	6157425	351351407	/nfs/dbraw/zinc/35/14/07/351351407.db2.gz	ZXILGGRQFZQBAP-RXMQYKEDSA-N	-1	0	186.167	-0.582	40	30		ABEBRM
Cc1nc2[n-]cnn2c(=O)c1CC#N	10157055	351360108	/nfs/dbraw/zinc/36/01/08/351360108.db2.gz	DTDOXFSAKXPTJC-UHFFFAOYSA-N	-1	0	189.178	-0.208	40	30		ABEBRM
O=C[C@H](F)C(=O)[O-]	34214541	351436752	/nfs/dbraw/zinc/43/67/52/351436752.db2.gz	UJZAWQINJHZMNV-REOHCLBHSA-N	-1	0	106.052	-0.392	40	30	in-vitro	ABEBRM
C[C@@H](OS(C)(=O)=O)C(=O)[O-]	39281064	351499954	/nfs/dbraw/zinc/49/99/54/351499954.db2.gz	LFMBKSRGQHUJKP-GSVOUGTGSA-N	-1	0	168.170	-0.564	40	30		ABEBRM
CCS(=O)(=O)[C@H](CO)/C(C)=N\[O-]	96524702	351681611	/nfs/dbraw/zinc/68/16/11/351681611.db2.gz	PGMBLORPEABXOP-XOQWBGJWSA-N	-1	0	195.240	-0.368	40	30		ABEBRM
CCS(=O)(=O)[C@@H](CO)/C(C)=N\[O-]	96524701	351681894	/nfs/dbraw/zinc/68/18/94/351681894.db2.gz	PGMBLORPEABXOP-ZHURGCMGSA-N	-1	0	195.240	-0.368	40	30		ABEBRM
[O-]N=C(/C=N/O)/C=N/O	101129671	351704591	/nfs/dbraw/zinc/70/45/91/351704591.db2.gz	NBADLTRRAFIGAE-GRSRPBPQSA-N	-1	0	131.091	-0.263	40	30		ABEBRM
Cc1cc(C(=O)[O-])c(=O)n(CC#N)n1	225961339	351800530	/nfs/dbraw/zinc/80/05/30/351800530.db2.gz	GBJUKGFBGLNYHH-UHFFFAOYSA-N	-1	0	193.162	-0.227	40	30		ABEBRM
N#CCN1CC[C@H](C(=O)[O-])CC1=O	575447534	352206720	/nfs/dbraw/zinc/20/67/20/352206720.db2.gz	YLNOOHSGOLFOGS-LURJTMIESA-N	-1	0	182.179	-0.167	40	30		ABEBRM
N#CCN1CC[C@@H](C(=O)[O-])CC1=O	575447536	352206837	/nfs/dbraw/zinc/20/68/37/352206837.db2.gz	YLNOOHSGOLFOGS-ZCFIWIBFSA-N	-1	0	182.179	-0.167	40	30		ABEBRM
C#CCOCCCS(=O)(=O)[O-]	3070082	371617226	/nfs/dbraw/zinc/61/72/26/371617226.db2.gz	KQROVKLMOYXWFM-UHFFFAOYSA-N	-1	0	178.209	-0.086	40	30		ABEBRM
O=C1C=C([O-])C(=NO)C=C1NO	254873486	371737394	/nfs/dbraw/zinc/73/73/94/371737394.db2.gz	QPRDQQVOOZSJIK-UHFFFAOYSA-N	-1	0	170.124	-0.296	40	30		ABEBRM
c1c[nH]c(CN=Nc2nnn[n-]2)c1	408979859	410044954	/nfs/dbraw/zinc/04/49/54/410044954.db2.gz	STAVSVKOCVMRMR-XBXARRHUSA-N	-1	0	177.171	-0.026	40	30		ABEBRM
C#CCOCC#CS(=O)(=O)[O-]	2569815	527061500	/nfs/dbraw/zinc/06/15/00/527061500.db2.gz	STUGJWGDXXFCOD-UHFFFAOYSA-N	-1	0	174.177	-0.515	40	30		ABEBRM
CCOC(=O)C(C)N=Nc1nnn[n-]1	5053145	537776487	/nfs/dbraw/zinc/77/64/87/537776487.db2.gz	NXQWAZZMMXYKTJ-DAXSKMNVSA-N	-1	0	198.186	-0.449	40	30		ABEBRM
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