smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H](C=O)N(C)C=O	238799060	572151676	/nfs/dbraw/zinc/15/16/76/572151676.db2.gz	GLMRJQUYBNWMST-YFKPBYRVSA-N	0	0	159.141	-1.185	40	30		AAEBRN
O=C1C=C[C@@](O)(CCO)[C@@H](O)C1	13327610	1188765608	/nfs/dbraw/zinc/76/56/08/1188765608.db2.gz	VTSLYCSFSJHBBV-JGVFFNPUSA-N	0	0	172.180	-1.010	40	30	biogenic,in-vitro	AAEBRN
O=C1C=C[C@](O)(CCO)[C@@H](O)C1	13327614	1188765658	/nfs/dbraw/zinc/76/56/58/1188765658.db2.gz	VTSLYCSFSJHBBV-YUMQZZPRSA-N	0	0	172.180	-1.010	40	30	biogenic,in-vitro	AAEBRN
O=C1C=C[C@](O)(CCO)[C@H](O)C1	13327616	1188766263	/nfs/dbraw/zinc/76/62/63/1188766263.db2.gz	VTSLYCSFSJHBBV-SFYZADRCSA-N	0	0	172.180	-1.010	40	30	biogenic,in-vitro	AAEBRN
O=C1C=C[C@@](O)(CCO)[C@H](O)C1	13327612	1188766325	/nfs/dbraw/zinc/76/63/25/1188766325.db2.gz	VTSLYCSFSJHBBV-HTQZYQBOSA-N	0	0	172.180	-1.010	40	30	biogenic,in-vitro	AAEBRN
CN(C)N=C(N)c1nnn(C)n1	4642609	342993516	/nfs/dbraw/zinc/99/35/16/342993516.db2.gz	ZVDDOGUXIQREKY-UHFFFAOYSA-N	0	0	169.192	-1.608	40	30		AAEBRN
O/N=C(\CNC/C(=N\O)NO)NO	5500563	343003915	/nfs/dbraw/zinc/00/39/15/343003915.db2.gz	KDLHKENPUVRJHR-UHFFFAOYSA-N	0	0	193.163	-1.891	40	30		AAEBRN
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)C=O	6030222	343011570	/nfs/dbraw/zinc/01/15/70/343011570.db2.gz	SQTFKIKSQNCWGJ-KCDKBNATSA-N	0	0	166.148	-1.374	40	30	in-vitro	AAEBRN
C#CCNC(=O)CC[C@@H]([NH3+])C(=O)[O-]	1617077	166020794	/nfs/dbraw/zinc/02/07/94/166020794.db2.gz	BCUANUNQYHYHPQ-ZCFIWIBFSA-N	0	0	184.195	-1.072	40	30		AAEBRN
C#CCNC(=O)CC[C@H]([NH3+])C(=O)[O-]	5500315	166020811	/nfs/dbraw/zinc/02/08/11/166020811.db2.gz	BCUANUNQYHYHPQ-LURJTMIESA-N	0	0	184.195	-1.072	40	30		AAEBRN
C#CC[C@@]([NH3+])(CO)C(=O)[O-]	1620474	166032742	/nfs/dbraw/zinc/03/27/42/166032742.db2.gz	CNOJJEOCVRNHNE-ZCFIWIBFSA-N	0	0	143.142	-1.216	40	30		AAEBRN
C#CC[C@]([NH3+])(CO)C(=O)[O-]	5500480	166033415	/nfs/dbraw/zinc/03/34/15/166033415.db2.gz	CNOJJEOCVRNHNE-LURJTMIESA-N	0	0	143.142	-1.216	40	30		AAEBRN
CC(=NNC(N)=[NH2+])C(=O)[O-]	17324908	166054299	/nfs/dbraw/zinc/05/42/99/166054299.db2.gz	QSTGHXDDNOESSK-FARCUNLSSA-N	0	0	144.134	-1.280	40	30		AAEBRN
CNC(N=N)NCCO	1723363	166069199	/nfs/dbraw/zinc/06/91/99/166069199.db2.gz	MEQYUQVUHANPDO-UHFFFAOYSA-N	0	0	132.167	-1.983	40	30		AAEBRN
C=C(C(N)=O)[C@@H]([NH3+])C(=O)[O-]	1590290	166111731	/nfs/dbraw/zinc/11/17/31/166111731.db2.gz	GFQKEKUFTSJNBA-GSVOUGTGSA-N	0	0	144.130	-1.560	40	30		AAEBRN
C=C(C(N)=O)[C@H]([NH3+])C(=O)[O-]	5600811	166112746	/nfs/dbraw/zinc/11/27/46/166112746.db2.gz	GFQKEKUFTSJNBA-VKHMYHEASA-N	0	0	144.130	-1.560	40	30		AAEBRN
C=C(CC(N)=O)[C@@H]([NH3+])C(=O)[O-]	1591539	166134066	/nfs/dbraw/zinc/13/40/66/166134066.db2.gz	XNKMSCUMMWLUPG-RXMQYKEDSA-N	0	0	158.157	-1.170	40	30		AAEBRN
C=C(CC(N)=O)[C@H]([NH3+])C(=O)[O-]	5600794	166134469	/nfs/dbraw/zinc/13/44/69/166134469.db2.gz	XNKMSCUMMWLUPG-YFKPBYRVSA-N	0	0	158.157	-1.170	40	30		AAEBRN
C=CC(=O)NC(N)=NC(N)=O	5852034	166153226	/nfs/dbraw/zinc/15/32/26/166153226.db2.gz	NCBBPLUJHQUSBA-UHFFFAOYSA-N	0	0	156.145	-1.318	40	30		AAEBRN
C=CCNC(=O)C(=O)NCCO	1603665	166182865	/nfs/dbraw/zinc/18/28/65/166182865.db2.gz	FHYPXEIQEDPRIA-UHFFFAOYSA-N	0	0	172.184	-1.603	40	30		AAEBRN
C=CCNC(=O)C(=O)NC[C@H](C)O	5527841	166183464	/nfs/dbraw/zinc/18/34/64/166183464.db2.gz	PHGHBEBTBYVAHA-LURJTMIESA-N	0	0	186.211	-1.214	40	30		AAEBRN
C=CCNC(=O)C(=O)NC[C@@H](C)O	5528881	166183611	/nfs/dbraw/zinc/18/36/11/166183611.db2.gz	PHGHBEBTBYVAHA-ZCFIWIBFSA-N	0	0	186.211	-1.214	40	30		AAEBRN
C=C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	5601194	166214776	/nfs/dbraw/zinc/21/47/76/166214776.db2.gz	QETPPKSYBHPTSN-SCSAIBSYSA-N	0	0	158.157	-1.300	40	30		AAEBRN
C=C[C@H](NC(=O)C[NH3+])C(=O)[O-]	1737842	166219797	/nfs/dbraw/zinc/21/97/97/166219797.db2.gz	QETPPKSYBHPTSN-BYPYZUCNSA-N	0	0	158.157	-1.300	40	30		AAEBRN
CC(=O)/C(=C/NC(N)=S)C(N)=O	16958480	166229805	/nfs/dbraw/zinc/22/98/05/166229805.db2.gz	NXPVHLOTBLYERL-RQOWECAXSA-N	0	0	187.224	-1.222	40	30		AAEBRN
CC(=O)/C(=C\NC(N)=S)C(N)=O	104305419	166229916	/nfs/dbraw/zinc/22/99/16/166229916.db2.gz	NXPVHLOTBLYERL-DUXPYHPUSA-N	0	0	187.224	-1.222	40	30		AAEBRN
CC(=O)N(C)[n+]1cnn(CC(=O)[O-])c1	239563046	166252513	/nfs/dbraw/zinc/25/25/13/166252513.db2.gz	RGGARYZOYKJJHE-UHFFFAOYSA-O	0	0	199.190	-1.631	40	30		AAEBRN
CC(=O)NC(=N)NC#N	5430946	166253755	/nfs/dbraw/zinc/25/37/55/166253755.db2.gz	DGQUYCPHSDRPJV-UHFFFAOYSA-N	0	0	126.119	-1.082	40	30		AAEBRN
CC(=O)NC(N)=N[N+](=O)[O-]	6562790	166255393	/nfs/dbraw/zinc/25/53/93/166255393.db2.gz	MTTPBCYKQFYVFO-UHFFFAOYSA-N	0	0	146.106	-1.371	40	30		AAEBRN
CC(=O)NC(=N)N/N=C(C)\C=N/N	17378181	166268290	/nfs/dbraw/zinc/26/82/90/166268290.db2.gz	TTXXZZRPIXKPOR-URRMYTEESA-N	0	0	184.203	-1.033	40	30		AAEBRN
CC(=O)NC(=N)N/N=C(C)/C=N\N	104068810	166269115	/nfs/dbraw/zinc/26/91/15/166269115.db2.gz	TTXXZZRPIXKPOR-NAYJDIOTSA-N	0	0	184.203	-1.033	40	30		AAEBRN
CC(=O)N[C@@H](C=O)OCC=O	1570726	166278524	/nfs/dbraw/zinc/27/85/24/166278524.db2.gz	FCIQXASUFORBDK-ZCFIWIBFSA-N	0	0	159.141	-1.137	40	30		AAEBRN
CC(=O)N[C@H](C=O)OCC=O	5663193	166282142	/nfs/dbraw/zinc/28/21/42/166282142.db2.gz	FCIQXASUFORBDK-LURJTMIESA-N	0	0	159.141	-1.137	40	30		AAEBRN
CC(=O)ONC(=O)C(N)=O	1686534	166288203	/nfs/dbraw/zinc/28/82/03/166288203.db2.gz	AUHBFPXMXDKVDE-UHFFFAOYSA-N	0	0	146.102	-1.934	40	30		AAEBRN
CC(=O)C(C#N)=C(N)NN	3132561	166307051	/nfs/dbraw/zinc/30/70/51/166307051.db2.gz	OOBGIDNQNYHGPN-BYPYZUCNSA-N	0	0	140.146	-1.054	40	30		AAEBRN
C=C1NC(=O)C(=O)C1C(N)=O	6763701	166714189	/nfs/dbraw/zinc/71/41/89/166714189.db2.gz	XGXFDWFEMNAAKE-UHFFFAOYSA-N	0	0	154.125	-1.555	40	30		AAEBRN
CCOC(=O)C(O)=C(C#N)C(N)=O	101016200	167320740	/nfs/dbraw/zinc/32/07/40/167320740.db2.gz	AAVVNPJFPUPQEM-UHFFFAOYSA-N	0	0	183.143	-1.298	40	30		AAEBRN
CN(C=C1C(=O)CNC1=O)CCO	13572036	167810640	/nfs/dbraw/zinc/81/06/40/167810640.db2.gz	WZFCSEVBBUMSFX-WAYWQWQTSA-N	0	0	184.195	-1.507	40	30		AAEBRN
CNC(=O)C#CC(=O)NC	1706580	167949356	/nfs/dbraw/zinc/94/93/56/167949356.db2.gz	QSFBKMIIBTZYSF-UHFFFAOYSA-N	0	0	140.142	-1.518	40	30		AAEBRN
CNC(=S)NN=C1NCCCN1	1643177	167978874	/nfs/dbraw/zinc/97/88/74/167978874.db2.gz	IOEZBJTXLLERBQ-UHFFFAOYSA-N	0	0	187.272	-1.066	40	30		AAEBRN
CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	6068332	168036425	/nfs/dbraw/zinc/03/64/25/168036425.db2.gz	LDDMACCNBZAMSG-BDVNFPICSA-N	0	0	193.199	-3.152	40	30	in-vitro	AAEBRN
CN[C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	34800322	168037503	/nfs/dbraw/zinc/03/75/03/168037503.db2.gz	LDDMACCNBZAMSG-BNHYGAARSA-N	0	0	193.199	-3.152	40	30		AAEBRN
CN[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	34800325	168051927	/nfs/dbraw/zinc/05/19/27/168051927.db2.gz	LDDMACCNBZAMSG-DBRKOABJSA-N	0	0	193.199	-3.152	40	30		AAEBRN
CN[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	13519593	168052231	/nfs/dbraw/zinc/05/22/31/168052231.db2.gz	LDDMACCNBZAMSG-BWBBJGPYSA-N	0	0	193.199	-3.152	40	30		AAEBRN
CN[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	34800324	168052899	/nfs/dbraw/zinc/05/28/99/168052899.db2.gz	LDDMACCNBZAMSG-MVIOUDGNSA-N	0	0	193.199	-3.152	40	30		AAEBRN
CO[N+](=O)CC(=O)NC=CC(=O)[O-]	33913591	168074945	/nfs/dbraw/zinc/07/49/45/168074945.db2.gz	UBAVPHLFRVPRCI-HOJFPOIOSA-N	0	0	188.139	-1.157	40	30		AAEBRN
CO[N+](=O)CC(=O)NC=CC(=O)[O-]	104060592	168075455	/nfs/dbraw/zinc/07/54/55/168075455.db2.gz	UBAVPHLFRVPRCI-BGRWSDHPSA-N	0	0	188.139	-1.157	40	30		AAEBRN
CO[N+](=O)CC(=O)NC=CC(=O)[O-]	4901190	168075511	/nfs/dbraw/zinc/07/55/11/168075511.db2.gz	UBAVPHLFRVPRCI-SOBRUKQLSA-N	0	0	188.139	-1.157	40	30		AAEBRN
CO[N+](=O)CC(=O)NC=CC(=O)[O-]	31302430	168075619	/nfs/dbraw/zinc/07/56/19/168075619.db2.gz	UBAVPHLFRVPRCI-CRBCFSCISA-N	0	0	188.139	-1.157	40	30		AAEBRN
CON=C(N)C(N)=NOC	13477947	168075847	/nfs/dbraw/zinc/07/58/47/168075847.db2.gz	FMLPNOVEKYWMPB-UHFFFAOYSA-N	0	0	146.150	-1.176	40	30		AAEBRN
COC(=O)C#CC(N)=O	1744474	168079859	/nfs/dbraw/zinc/07/98/59/168079859.db2.gz	AQKCWIBXLHFMFV-UHFFFAOYSA-N	0	0	127.099	-1.352	40	30		AAEBRN
COC1=C(N)C(=O)C(OC)=C(N)C1=O	1701512	168144965	/nfs/dbraw/zinc/14/49/65/168144965.db2.gz	CTWRTYUZYVCHDE-UHFFFAOYSA-N	0	0	198.178	-1.228	40	30		AAEBRN
COCCNC(=O)C/C(N)=N/O	21964662	168163650	/nfs/dbraw/zinc/16/36/50/168163650.db2.gz	IAXQKTIVRKYTIV-UHFFFAOYSA-N	0	0	175.188	-1.115	40	30		AAEBRN
CO[C@@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO	100192630	168204685	/nfs/dbraw/zinc/20/46/85/168204685.db2.gz	RMTFNDVZYPHUEF-UCROKIRRSA-N	0	0	194.183	-2.725	40	30	in-vitro	AAEBRN
CO[C@@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	4523236	168204775	/nfs/dbraw/zinc/20/47/75/168204775.db2.gz	RMTFNDVZYPHUEF-GBNDHIKLSA-N	0	0	194.183	-2.725	40	30	in-vitro	AAEBRN
CO[C@@H](C=O)O[C@@H](C=O)CO	1694916	168204822	/nfs/dbraw/zinc/20/48/22/168204822.db2.gz	UWFDDFMHUZHVOC-NTSWFWBYSA-N	0	0	162.141	-1.266	40	30		AAEBRN
CO[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O	2558059	168204874	/nfs/dbraw/zinc/20/48/74/168204874.db2.gz	RMTFNDVZYPHUEF-JRTVQGFMSA-N	0	0	194.183	-2.725	40	30		AAEBRN
CO[C@H](C=O)O[C@@H](C=O)CO	2043505	168213089	/nfs/dbraw/zinc/21/30/89/168213089.db2.gz	UWFDDFMHUZHVOC-WDSKDSINSA-N	0	0	162.141	-1.266	40	30		AAEBRN
CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO	4523235	168215202	/nfs/dbraw/zinc/21/52/02/168215202.db2.gz	RMTFNDVZYPHUEF-XZBKPIIZSA-N	0	0	194.183	-2.725	40	30	in-vitro	AAEBRN
CO[C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	100141624	168215898	/nfs/dbraw/zinc/21/58/98/168215898.db2.gz	RMTFNDVZYPHUEF-DBRKOABJSA-N	0	0	194.183	-2.725	40	30	in-vitro	AAEBRN
CS(=O)(=O)C(C#N)S(C)(=O)=O	1737165	168291593	/nfs/dbraw/zinc/29/15/93/168291593.db2.gz	HXKQYODLSQOFMI-UHFFFAOYSA-N	0	0	197.237	-1.075	40	30		AAEBRN
CS(=O)(=O)OCCO	1692213	168293244	/nfs/dbraw/zinc/29/32/44/168293244.db2.gz	JVKXKIBYHWRLOJ-UHFFFAOYSA-N	0	0	140.160	-1.045	40	30		AAEBRN
CS/C(=N\N)C(N)=NN	4712459	168296560	/nfs/dbraw/zinc/29/65/60/168296560.db2.gz	ZZIXFBHOSVGLAO-BAQGIRSFSA-N	0	0	147.207	-1.148	40	30		AAEBRN
C[C@@H](O)C(=O)NO	5888614	168387510	/nfs/dbraw/zinc/38/75/10/168387510.db2.gz	UMWLLBUJJGXZFQ-UWTATZPHSA-N	0	0	105.093	-1.127	40	30		AAEBRN
C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1OC1=O	5339579	168397126	/nfs/dbraw/zinc/39/71/26/168397126.db2.gz	FCODYHNOGFGGNU-SQOUGZDYSA-N	0	0	162.141	-1.986	40	30		AAEBRN
C[C@@H](O)[C@@H](O)[C@@H](O)CC=O	6037007	168397457	/nfs/dbraw/zinc/39/74/57/168397457.db2.gz	JWFRNGYBHLBCMB-NGJCXOISSA-N	0	0	148.158	-1.322	40	30	in-vitro	AAEBRN
C[C@@H](O)[C@@H](O)[C@@H](O)C=O	100056926	168397746	/nfs/dbraw/zinc/39/77/46/168397746.db2.gz	WDRISBUVHBMJEF-MROZADKFSA-N	0	0	134.131	-1.712	40	30	in-vitro	AAEBRN
C[C@@H](O)[C@@H](O)[C@H](O)C=O	3652727	168398122	/nfs/dbraw/zinc/39/81/22/168398122.db2.gz	WDRISBUVHBMJEF-UOWFLXDJSA-N	0	0	134.131	-1.712	40	30		AAEBRN
C[C@@H](O)[C@@H](O)C=O	100229887	168398270	/nfs/dbraw/zinc/39/82/70/168398270.db2.gz	DFFAMJFPVBTTBX-DMTCNVIQSA-N	0	0	104.105	-1.073	40	30		AAEBRN
C[C@@H](O)[C@H](O)C=O	13543767	168398963	/nfs/dbraw/zinc/39/89/63/168398963.db2.gz	DFFAMJFPVBTTBX-QWWZWVQMSA-N	0	0	104.105	-1.073	40	30		AAEBRN
C[C@@H](O)[C@H](O)[C@H](O)[C@H]1OC1=O	1757596	168399445	/nfs/dbraw/zinc/39/94/45/168399445.db2.gz	FCODYHNOGFGGNU-MGCNEYSASA-N	0	0	162.141	-1.986	40	30		AAEBRN
C[C@@H](O)[C@H](O)[C@H](O)C=O	100485092	168399543	/nfs/dbraw/zinc/39/95/43/168399543.db2.gz	WDRISBUVHBMJEF-WDCZJNDASA-N	0	0	134.131	-1.712	40	30		AAEBRN
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	18164733	168399802	/nfs/dbraw/zinc/39/98/02/168399802.db2.gz	PNNNRSAQSRJVSB-ARQDHWQXSA-N	0	0	164.157	-2.351	40	30	biogenic,in-vitro	AAEBRN
C[C@H](O)[C@@H](O)[C@H](O)C=O	34194163	168582500	/nfs/dbraw/zinc/58/25/00/168582500.db2.gz	WDRISBUVHBMJEF-VPENINKCSA-N	0	0	134.131	-1.712	40	30		AAEBRN
C[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1=O	5339578	168582844	/nfs/dbraw/zinc/58/28/44/168582844.db2.gz	FCODYHNOGFGGNU-SKNVOMKLSA-N	0	0	162.141	-1.986	40	30		AAEBRN
Cn1c(C#N)cc(=O)n(C)c1=O	15116085	169030995	/nfs/dbraw/zinc/03/09/95/169030995.db2.gz	CMQXDMLOQZMKGG-UHFFFAOYSA-N	0	0	165.152	-1.044	40	30		AAEBRN
Cn1nnc2c(C#N)ncn2c1=O	16696700	169069932	/nfs/dbraw/zinc/06/99/32/169069932.db2.gz	VVSHZIRQNZADET-UHFFFAOYSA-N	0	0	176.139	-1.305	40	30	in-vitro	AAEBRN
N#CNC(=N)NCO	5810812	169090679	/nfs/dbraw/zinc/09/06/79/169090679.db2.gz	XFIZJENETBUYNB-UHFFFAOYSA-N	0	0	114.108	-1.678	40	30		AAEBRN
N#CNC(=N)NC#N	5828092	169091187	/nfs/dbraw/zinc/09/11/87/169091187.db2.gz	CXCSZVYZVSDARW-UHFFFAOYSA-N	0	0	109.092	-1.147	40	30		AAEBRN
N#CNC(=N)NCNC(=N)NC#N	5810825	169091861	/nfs/dbraw/zinc/09/18/61/169091861.db2.gz	QFDNSPMISJTMAO-UHFFFAOYSA-N	0	0	180.175	-2.285	40	30		AAEBRN
N#CCNC(=O)CN1CCNCC1=O	51666469	169097160	/nfs/dbraw/zinc/09/71/60/169097160.db2.gz	HPOSVVHCVBPATJ-UHFFFAOYSA-N	0	0	196.210	-1.942	40	30		AAEBRN
N#CCNC(N)=N[N+](=O)[O-]	31947164	169097371	/nfs/dbraw/zinc/09/73/71/169097371.db2.gz	FZZBCDAHIHCOBK-UHFFFAOYSA-N	0	0	143.106	-1.394	40	30		AAEBRN
N#CCO/N=C(\C#N)C(N)=O	16778595	169099519	/nfs/dbraw/zinc/09/95/19/169099519.db2.gz	MHTXFCUEIDRCJG-RUDMXATFSA-N	0	0	152.113	-1.109	40	30		AAEBRN
N#CC[S@](=O)C[C@@H]([NH3+])C(=O)[O-]	1596711	169101867	/nfs/dbraw/zinc/10/18/67/169101867.db2.gz	HOMQGVUHUZNBIY-IOHHNLJHSA-N	0	0	176.197	-1.329	40	30		AAEBRN
N#CC[S@@](=O)C[C@H]([NH3+])C(=O)[O-]	4428792	169101931	/nfs/dbraw/zinc/10/19/31/169101931.db2.gz	HOMQGVUHUZNBIY-AUIPBDMJSA-N	0	0	176.197	-1.329	40	30		AAEBRN
N#CC[S@](=O)C[C@H]([NH3+])C(=O)[O-]	1596710	169102631	/nfs/dbraw/zinc/10/26/31/169102631.db2.gz	HOMQGVUHUZNBIY-AQPAIEDISA-N	0	0	176.197	-1.329	40	30		AAEBRN
N#CC[S@@](=O)C[C@@H]([NH3+])C(=O)[O-]	4428794	169102794	/nfs/dbraw/zinc/10/27/94/169102794.db2.gz	HOMQGVUHUZNBIY-IBDLBZOISA-N	0	0	176.197	-1.329	40	30		AAEBRN
N#CNC1=NCOCN1	1590645	169105391	/nfs/dbraw/zinc/10/53/91/169105391.db2.gz	XGIDLJAZGJVLOA-UHFFFAOYSA-N	0	0	126.119	-1.052	40	30		AAEBRN
N#CCn1cc(C(N)=O)c(=O)[nH]c1=O	36644191	169105656	/nfs/dbraw/zinc/10/56/56/169105656.db2.gz	NJMYOADDOCGMGM-UHFFFAOYSA-N	0	0	194.150	-1.841	40	30		AAEBRN
N#CNC(=NCCO)NCCO	5810859	169106143	/nfs/dbraw/zinc/10/61/43/169106143.db2.gz	TWFHGNBCFMEVIV-UHFFFAOYSA-N	0	0	172.188	-2.013	40	30		AAEBRN
N#CCn1nnc(N)n1	34290744	169106653	/nfs/dbraw/zinc/10/66/53/169106653.db2.gz	MEQTVQVAFGUQRU-UHFFFAOYSA-N	0	0	124.107	-1.221	40	30		AAEBRN
N#C[C@@H]1CN[C@@H](N)N[C@@H]1N	19327157	169107948	/nfs/dbraw/zinc/10/79/48/169107948.db2.gz	QMLSMSICNBXNLJ-MROZADKFSA-N	0	0	141.178	-2.154	40	30	in-vitro	AAEBRN
N#C[C@@H]1CN[C@@H](N)N[C@H]1N	19327151	169108702	/nfs/dbraw/zinc/10/87/02/169108702.db2.gz	QMLSMSICNBXNLJ-UOWFLXDJSA-N	0	0	141.178	-2.154	40	30	in-vitro	AAEBRN
N#C[C@@H]1NCN[C@@H]1N	19319588	169109987	/nfs/dbraw/zinc/10/99/87/169109987.db2.gz	IWCVLCZABRAIBZ-IMJSIDKUSA-N	0	0	112.136	-1.686	40	30		AAEBRN
N#C[C@@H]1NCN[C@H]1N	19319590	169110132	/nfs/dbraw/zinc/11/01/32/169110132.db2.gz	IWCVLCZABRAIBZ-IUYQGCFVSA-N	0	0	112.136	-1.686	40	30		AAEBRN
N#C[C@H]1NCN[C@H]1N	19319594	169112975	/nfs/dbraw/zinc/11/29/75/169112975.db2.gz	IWCVLCZABRAIBZ-QWWZWVQMSA-N	0	0	112.136	-1.686	40	30		AAEBRN
N#C[C@H]1NCN[C@@H]1N	19319592	169113090	/nfs/dbraw/zinc/11/30/90/169113090.db2.gz	IWCVLCZABRAIBZ-DMTCNVIQSA-N	0	0	112.136	-1.686	40	30		AAEBRN
N#Cc1ccc2c(c1)=NC(=O)C(=O)N=2	2387151	169123222	/nfs/dbraw/zinc/12/32/22/169123222.db2.gz	YQRYDWMTXCJVER-UHFFFAOYSA-N	0	0	185.142	-1.136	40	30		AAEBRN
N#Cc1cnn(-c2nncn2N)c1N	2567017	169129938	/nfs/dbraw/zinc/12/99/38/169129938.db2.gz	FPPWEOPSCGLUQS-UHFFFAOYSA-N	0	0	190.170	-1.369	40	30		AAEBRN
N/C(NCC[C@@H]([NH3+])C(=O)[O-])=[NH+]\O	5975459	169132270	/nfs/dbraw/zinc/13/22/70/169132270.db2.gz	KOBHCUDVWOTEKO-GSVOUGTGSA-N	0	0	176.176	-1.918	40	30	in-vitro	AAEBRN
NC(=S)N=NC[C@@H]1C[NH2+]CCN1	22595488	169132849	/nfs/dbraw/zinc/13/28/49/169132849.db2.gz	GWNPCXOAPVPLTD-PKLKZBOMSA-N	0	0	187.272	-1.222	40	30		AAEBRN
NC(=N[N+](=O)[O-])NCO	6013662	169133336	/nfs/dbraw/zinc/13/33/36/169133336.db2.gz	ZNVQXRRMIMPYHY-UHFFFAOYSA-N	0	0	134.095	-1.968	40	30		AAEBRN
NN=C1/C(=N/[O-])CCc2c1no[n+]2[O-]	5289806	169134576	/nfs/dbraw/zinc/13/45/76/169134576.db2.gz	QSNMOODWSWIBMV-MXJIWBSISA-N	0	0	197.154	-1.253	40	30		AAEBRN
NN=C(N)C(=S)NN	13409865	169134669	/nfs/dbraw/zinc/13/46/69/169134669.db2.gz	DEPRTLLVVFBONU-UHFFFAOYSA-N	0	0	133.180	-1.581	40	30		AAEBRN
NC(=[NH2+])NN=CC(=O)[O-]	100038454	169137376	/nfs/dbraw/zinc/13/73/76/169137376.db2.gz	KYJNVSMTPGUARM-BHQIHCQQSA-N	0	0	130.107	-1.460	40	30		AAEBRN
NC(=[NH2+])NN=CC(=O)[O-]	8618557	169138438	/nfs/dbraw/zinc/13/84/38/169138438.db2.gz	KYJNVSMTPGUARM-LZCJLJQNSA-N	0	0	130.107	-1.460	40	30		AAEBRN
NC(=[NH2+])NN=C1C(=O)[N-]C(=O)NC1=O	1694246	169139728	/nfs/dbraw/zinc/13/97/28/169139728.db2.gz	AZSXBEFZCPXNHR-UHFFFAOYSA-N	0	0	198.142	-2.809	40	30		AAEBRN
N=C1C(=O)C=C(ONCCO)NC1=O	1668471	169143415	/nfs/dbraw/zinc/14/34/15/169143415.db2.gz	WHDXDDQULIHFGS-UHFFFAOYSA-N	0	0	199.166	-1.100	40	30		AAEBRN
NC(=O)C(=O)NO	4809141	169146429	/nfs/dbraw/zinc/14/64/29/169146429.db2.gz	PNWXEBJOZHJHAE-UHFFFAOYSA-N	0	0	104.065	-2.023	40	30		AAEBRN
NC(=O)/N=C/NC(N)=O	17145934	169146633	/nfs/dbraw/zinc/14/66/33/169146633.db2.gz	JUMKGYUEKMFOGQ-UHFFFAOYSA-N	0	0	130.107	-1.238	40	30		AAEBRN
NC(=O)N/C=N\NC(N)=S	17004048	169155200	/nfs/dbraw/zinc/15/52/00/169155200.db2.gz	UKRKCEUMUFOJLN-UHFFFAOYSA-N	0	0	161.190	-1.569	40	30		AAEBRN
NC(=O)N=C(NC(N)=O)NC(N)=O	4887162	169157122	/nfs/dbraw/zinc/15/71/22/169157122.db2.gz	SUQUMCXNGSDSSX-UHFFFAOYSA-N	0	0	188.147	-2.242	40	30		AAEBRN
NOC(=O)[C@H](O)[C@@H](O)C(=O)ON	33937592	169240072	/nfs/dbraw/zinc/24/00/72/169240072.db2.gz	ULMAGOJZFFVEIL-JCYAYHJZSA-N	0	0	180.116	-3.458	40	30		AAEBRN
NOC(=O)CNCC(=O)ON	95891356	169240298	/nfs/dbraw/zinc/24/02/98/169240298.db2.gz	HGLNEVJQXXEMKO-UHFFFAOYSA-N	0	0	163.133	-2.590	40	30		AAEBRN
[NH3+][C@@H](CC=O)C(=O)[O-]	895231	169243096	/nfs/dbraw/zinc/24/30/96/169243096.db2.gz	HOSWPDPVFBCLSY-VKHMYHEASA-N	0	0	117.104	-1.013	40	30	endogenous,in-man	AAEBRN
N[C@H](C=O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4353079	169263093	/nfs/dbraw/zinc/26/30/93/169263093.db2.gz	FZHXIRIBWMQPQF-MOJAZDJTSA-N	0	0	179.172	-3.412	40	30	in-vitro	AAEBRN
N[C@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)CO	4353081	169263177	/nfs/dbraw/zinc/26/31/77/169263177.db2.gz	FZHXIRIBWMQPQF-JGWLITMVSA-N	0	0	179.172	-3.412	40	30	in-vitro	AAEBRN
[NH3+][C@H](CC(=O)NO)C(=O)[O-]	2010556	169263801	/nfs/dbraw/zinc/26/38/01/169263801.db2.gz	ZBYVTTSIVDYQSO-UWTATZPHSA-N	0	0	148.118	-1.706	40	30	in-vitro	AAEBRN
[NH3+][C@H](CC=O)C(=O)[O-]	3870023	169265151	/nfs/dbraw/zinc/26/51/51/169265151.db2.gz	HOSWPDPVFBCLSY-GSVOUGTGSA-N	0	0	117.104	-1.013	40	30	in-vivo	AAEBRN
N[n+]1cnn(CC(=O)[O-])c1	3263942	169312629	/nfs/dbraw/zinc/31/26/29/169312629.db2.gz	JERKIEZZBIRRHI-UHFFFAOYSA-O	0	0	143.126	-2.031	40	30		AAEBRN
O/N=C1C(=N/O)\[C@H](O)[C@H]\1O	15022410	169313581	/nfs/dbraw/zinc/31/35/81/169313581.db2.gz	AMKYEGANWAQCJT-BWKOWZCUSA-N	0	0	146.102	-1.618	40	30		AAEBRN
O/N=C1C(=N/O)\[C@@H](O)[C@H]\1O	17821606	169314122	/nfs/dbraw/zinc/31/41/22/169314122.db2.gz	AMKYEGANWAQCJT-SLDVFJNESA-N	0	0	146.102	-1.618	40	30		AAEBRN
O/N=C1C(=N/O)\[C@@H](O)[C@@H]\1O	15022413	169314197	/nfs/dbraw/zinc/31/41/97/169314197.db2.gz	AMKYEGANWAQCJT-FANQIYRKSA-N	0	0	146.102	-1.618	40	30		AAEBRN
O/N=C1\CNCC(NO)=N1	17140806	169314989	/nfs/dbraw/zinc/31/49/89/169314989.db2.gz	SLTRDVWZAYNXNY-UHFFFAOYSA-N	0	0	144.134	-1.245	40	30		AAEBRN
O=C(CCC(=O)NO)NO	4775725	169318073	/nfs/dbraw/zinc/31/80/73/169318073.db2.gz	CPNWYUNUUZVJEZ-UHFFFAOYSA-N	0	0	148.118	-1.223	40	30		AAEBRN
O=C(CO)ON1C(=O)CCC1=O	166281717	169321485	/nfs/dbraw/zinc/32/14/85/169321485.db2.gz	JLZNGFXJKPJSJO-UHFFFAOYSA-N	0	0	173.124	-1.414	40	30		AAEBRN
O=C(Cc1ccc(=O)[nH]n1)NO	217599616	169323118	/nfs/dbraw/zinc/32/31/18/169323118.db2.gz	IZKMLQLMSKSBGS-UHFFFAOYSA-N	0	0	169.140	-1.182	40	30		AAEBRN
O=C(NO)[C@@H](O)[C@H](O)[C@H](O)CO	5372845	169329657	/nfs/dbraw/zinc/32/96/57/169329657.db2.gz	AGVYHANDLPZRFS-JJYYJPOSSA-N	0	0	181.144	-3.433	40	30		AAEBRN
O=C(NO)[C@@H](O)[C@@H](O)[C@H](O)CO	5372839	169329941	/nfs/dbraw/zinc/32/99/41/169329941.db2.gz	AGVYHANDLPZRFS-UZBSEBFBSA-N	0	0	181.144	-3.433	40	30		AAEBRN
O=C(NO)[C@@H](O)[C@@H](O)[C@@H](O)CO	5372838	169330048	/nfs/dbraw/zinc/33/00/48/169330048.db2.gz	AGVYHANDLPZRFS-HZLVTQRSSA-N	0	0	181.144	-3.433	40	30		AAEBRN
O=C(NO)C(=O)NO	4775726	169330143	/nfs/dbraw/zinc/33/01/43/169330143.db2.gz	YCOWFDCCOFCZPM-UHFFFAOYSA-N	0	0	120.064	-2.003	40	30		AAEBRN
O=C(NO)[C@@H](O)[C@H](O)[C@@H](O)CO	56634930	169330203	/nfs/dbraw/zinc/33/02/03/169330203.db2.gz	AGVYHANDLPZRFS-NUNKFHFFSA-N	0	0	181.144	-3.433	40	30		AAEBRN
O=C(NO)c1cc(=O)[nH]c(=O)[nH]1	17005643	169331169	/nfs/dbraw/zinc/33/11/69/169331169.db2.gz	MAMZQJWBLGMVPB-UHFFFAOYSA-N	0	0	171.112	-1.818	40	30		AAEBRN
O=C([O-])C=NNC1=[NH+]CCN1	100769974	169335046	/nfs/dbraw/zinc/33/50/46/169335046.db2.gz	RPKRHPJQAAKFDZ-FPYGCLRLSA-N	0	0	156.145	-1.394	40	30		AAEBRN
O=C1C(CO)=C[C@@H](O)[C@@H]2O[C@H]12	5133045	169365856	/nfs/dbraw/zinc/36/58/56/169365856.db2.gz	VTLJDPHPVHSVGR-PRMYIZFSSA-N	0	0	156.137	-1.384	40	30		AAEBRN
O=C1C(CO)=C[C@@H](O)[C@H]2O[C@@H]12	4933576	169365868	/nfs/dbraw/zinc/36/58/68/169365868.db2.gz	VTLJDPHPVHSVGR-QXRNQMCJSA-N	0	0	156.137	-1.384	40	30		AAEBRN
O=C1C=C[C@@H](O)[C@]2(CO)O[C@H]12	6613361	169367553	/nfs/dbraw/zinc/36/75/53/169367553.db2.gz	GAGWCYWDAZARDD-QYNIQEEDSA-N	0	0	156.137	-1.384	40	30		AAEBRN
O=C1C=C[C@@H](O)[C@@]2(CO)O[C@@H]12	1559095	169368048	/nfs/dbraw/zinc/36/80/48/169368048.db2.gz	GAGWCYWDAZARDD-DSYKOEDSSA-N	0	0	156.137	-1.384	40	30		AAEBRN
O=C1NC(=N[N+](=O)[O-])NC1=O	227149605	169384401	/nfs/dbraw/zinc/38/44/01/169384401.db2.gz	XULKXCOMDSXSIH-UHFFFAOYSA-N	0	0	158.073	-2.220	40	30		AAEBRN
O=CC(O)=CO	2383087	169395783	/nfs/dbraw/zinc/39/57/83/169395783.db2.gz	NVXLIZQNSVLKPO-UHFFFAOYSA-N	0	0	88.062	-1.255	40	30	endogenous,in-man	AAEBRN
O=CC[C@H](O)[C@@H](O)[C@H](O)CO	1706804	169397311	/nfs/dbraw/zinc/39/73/11/169397311.db2.gz	VRYALKFFQXWPIH-KVQBGUIXSA-N	0	0	164.157	-2.350	40	30	biogenic	AAEBRN
O=CCn1ccc(=O)[nH]c1=O	1701740	169397312	/nfs/dbraw/zinc/39/73/12/169397312.db2.gz	IQLBKCJGVIQTLO-UHFFFAOYSA-N	0	0	154.125	-1.265	40	30		AAEBRN
O=CC[C@H](O)[C@H](O)[C@H](O)CO	4429016	169397671	/nfs/dbraw/zinc/39/76/71/169397671.db2.gz	VRYALKFFQXWPIH-JKUQZMGJSA-N	0	0	164.157	-2.350	40	30	biogenic	AAEBRN
O=CC[C@H](O)[C@@H](O)[C@@H](O)CO	13548777	169398012	/nfs/dbraw/zinc/39/80/12/169398012.db2.gz	VRYALKFFQXWPIH-HCWXCVPCSA-N	0	0	164.157	-2.350	40	30	biogenic	AAEBRN
O=CN[C@@H]1CS(=O)(=O)C[C@H]1S	217399460	169398597	/nfs/dbraw/zinc/39/85/97/169398597.db2.gz	LEFQWZNPCOQFBD-RFZPGFLSSA-N	0	0	195.265	-1.172	40	30		AAEBRN
O=CN[C@@H]1CS(=O)(=O)C[C@@H]1S	217399549	169398711	/nfs/dbraw/zinc/39/87/11/169398711.db2.gz	LEFQWZNPCOQFBD-UHNVWZDZSA-N	0	0	195.265	-1.172	40	30		AAEBRN
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CF	4544521	169399147	/nfs/dbraw/zinc/39/91/47/169399147.db2.gz	LFIUMOHGAWHPEA-SLPGGIOYSA-N	0	0	182.147	-2.402	40	30		AAEBRN
O=C[C@@H](O)[C@@H]1OC(=O)[C@@H](O)[C@H]1O	4353054	169399162	/nfs/dbraw/zinc/39/91/62/169399162.db2.gz	UYUXSRADSPPKRZ-MBMOQRBOSA-N	0	0	176.124	-2.807	40	30	in-vitro	AAEBRN
O=C[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O	1530418	169399258	/nfs/dbraw/zinc/39/92/58/169399258.db2.gz	UYUXSRADSPPKRZ-AIHAYLRMSA-N	0	0	176.124	-2.807	40	30	in-vitro	AAEBRN
O=CN[C@H]1CS(=O)(=O)C[C@@H]1S	217399380	169399260	/nfs/dbraw/zinc/39/92/60/169399260.db2.gz	LEFQWZNPCOQFBD-WHFBIAKZSA-N	0	0	195.265	-1.172	40	30		AAEBRN
O=C[C@@H](O)[C@@H](O)[C@@H](F)[C@H](O)CO	71613794	169399334	/nfs/dbraw/zinc/39/93/34/169399334.db2.gz	GCEGLMFBNPWYQO-ARQDHWQXSA-N	0	0	182.147	-2.402	40	30		AAEBRN
O=C[C@@H](F)[C@@H](O)[C@@H](O)[C@H](O)CO	5131969	169399336	/nfs/dbraw/zinc/39/93/36/169399336.db2.gz	AOYNUTHNTBLRMT-KAZBKCHUSA-N	0	0	182.147	-2.402	40	30		AAEBRN
O=C[C@@H](F)[C@@H](O)[C@H](O)[C@@H](O)CO	34132565	169399364	/nfs/dbraw/zinc/39/93/64/169399364.db2.gz	AOYNUTHNTBLRMT-JGWLITMVSA-N	0	0	182.147	-2.402	40	30		AAEBRN
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CF	100046263	169399385	/nfs/dbraw/zinc/39/93/85/169399385.db2.gz	LFIUMOHGAWHPEA-KVTDHHQDSA-N	0	0	182.147	-2.402	40	30		AAEBRN
O=C[C@@H](O)[C@@H](O)[C@H](F)[C@@H](O)CO	71613796	169399531	/nfs/dbraw/zinc/39/95/31/169399531.db2.gz	GCEGLMFBNPWYQO-SLPGGIOYSA-N	0	0	182.147	-2.402	40	30		AAEBRN
O=C[C@@H](O)[C@@H](O)[C@H](F)[C@H](O)CO	2555187	169399535	/nfs/dbraw/zinc/39/95/35/169399535.db2.gz	GCEGLMFBNPWYQO-KVTDHHQDSA-N	0	0	182.147	-2.402	40	30	in-vitro	AAEBRN
O=CN[C@H]1CS(=O)(=O)C[C@H]1S	217399302	169399637	/nfs/dbraw/zinc/39/96/37/169399637.db2.gz	LEFQWZNPCOQFBD-CRCLSJGQSA-N	0	0	195.265	-1.172	40	30		AAEBRN
O=C[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O	4353052	169399671	/nfs/dbraw/zinc/39/96/71/169399671.db2.gz	UYUXSRADSPPKRZ-SQOUGZDYSA-N	0	0	176.124	-2.807	40	30	in-vitro	AAEBRN
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CF	4544519	169399672	/nfs/dbraw/zinc/39/96/72/169399672.db2.gz	LFIUMOHGAWHPEA-ARQDHWQXSA-N	0	0	182.147	-2.402	40	30		AAEBRN
O=C[C@@H](O)[C@@H](F)[C@H](O)[C@H](O)CO	2555186	169399675	/nfs/dbraw/zinc/39/96/75/169399675.db2.gz	RMHCJIQOFXULDL-KVTDHHQDSA-N	0	0	182.147	-2.402	40	30	in-vitro	AAEBRN
O=C[C@@H](F)[C@@H](O)[C@H](O)[C@H](O)CO	34132567	169399691	/nfs/dbraw/zinc/39/96/91/169399691.db2.gz	AOYNUTHNTBLRMT-KVTDHHQDSA-N	0	0	182.147	-2.402	40	30	in-vitro	AAEBRN
O=C[C@@H](F)[C@@H](O)[C@@H](O)[C@@H](O)CO	34132564	169399740	/nfs/dbraw/zinc/39/97/40/169399740.db2.gz	AOYNUTHNTBLRMT-MOJAZDJTSA-N	0	0	182.147	-2.402	40	30		AAEBRN
O=C[C@@H](O)[C@@H](O)[C@@H](F)[C@@H](O)CO	71613791	169399798	/nfs/dbraw/zinc/39/97/98/169399798.db2.gz	GCEGLMFBNPWYQO-BGPJRJDNSA-N	0	0	182.147	-2.402	40	30		AAEBRN
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CF	4544517	169399811	/nfs/dbraw/zinc/39/98/11/169399811.db2.gz	LFIUMOHGAWHPEA-BGPJRJDNSA-N	0	0	182.147	-2.402	40	30		AAEBRN
O=C[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13526496	169401419	/nfs/dbraw/zinc/40/14/19/169401419.db2.gz	LKAPTZKZHMOIRE-KVTDHHQDSA-N	0	0	162.141	-2.333	40	30	in-vitro	AAEBRN
N#CCC[NH2+][C@@H](CO)C(=O)[O-]	1703606	171001685	/nfs/dbraw/zinc/00/16/85/171001685.db2.gz	UTFROKFOELZWKE-YFKPBYRVSA-N	0	0	158.157	-1.065	40	30		AAEBRN
[NH3+]CC(=O)N[C@@H](CS)C(=O)[O-]	4899852	171014674	/nfs/dbraw/zinc/01/46/74/171014674.db2.gz	MFBYPDKTAJXHNI-VKHMYHEASA-N	0	0	178.213	-1.556	40	30	endogenous,in-man	AAEBRN
O=C1O[C@H]([C@@H](O)CO)/C(=N\O)[C@@H]1O	5372829	171016821	/nfs/dbraw/zinc/01/68/21/171016821.db2.gz	CFSJSCNRKOSTIL-VEOOEKDESA-N	0	0	191.139	-2.544	40	30		AAEBRN
O=C1O[C@H]([C@H](O)CO)/C(=N\O)[C@@H]1O	5372831	171016835	/nfs/dbraw/zinc/01/68/35/171016835.db2.gz	CFSJSCNRKOSTIL-IVUYCRDJSA-N	0	0	191.139	-2.544	40	30		AAEBRN
NC(=S)N/N=C/[C@H](O)CO	6292553	171019487	/nfs/dbraw/zinc/01/94/87/171019487.db2.gz	NQJYICBEMAIWEA-CNDAZNDMSA-N	0	0	163.202	-1.841	40	30		AAEBRN
NC(=S)N/N=C/[C@@H](O)CO	6292538	171019817	/nfs/dbraw/zinc/01/98/17/171019817.db2.gz	NQJYICBEMAIWEA-CLJVALOKSA-N	0	0	163.202	-1.841	40	30		AAEBRN
NC(=S)N/N=C\[C@@H](O)CO	6292539	171020035	/nfs/dbraw/zinc/02/00/35/171020035.db2.gz	NQJYICBEMAIWEA-RUMPOWJZSA-N	0	0	163.202	-1.841	40	30		AAEBRN
O=[N+]([O-])N=C1N[C@H](O)[C@@H](O)N1	9879603	171023110	/nfs/dbraw/zinc/02/31/10/171023110.db2.gz	JDDOPMUUEYSIDB-JCYAYHJZSA-N	0	0	162.105	-2.636	40	30		AAEBRN
NC(=S)N/N=C\[C@H](O)CO	16893545	171031462	/nfs/dbraw/zinc/03/14/62/171031462.db2.gz	NQJYICBEMAIWEA-CRJVZUABSA-N	0	0	163.202	-1.841	40	30		AAEBRN
N#CCCNC(N)=N[N+](=O)[O-]	31947166	171049220	/nfs/dbraw/zinc/04/92/20/171049220.db2.gz	LZXCGZUZHZZLTO-UHFFFAOYSA-N	0	0	157.133	-1.004	40	30		AAEBRN
NC1=CC(=O)C(N)=CC1=O	100452001	171144834	/nfs/dbraw/zinc/14/48/34/171144834.db2.gz	VUVVIURXJWHENR-UHFFFAOYSA-N	0	0	138.126	-1.177	40	30		AAEBRN
O=[N+]([O-])N=C1N[C@@H](O)[C@H](O)N1	4529882	171164358	/nfs/dbraw/zinc/16/43/58/171164358.db2.gz	JDDOPMUUEYSIDB-LWMBPPNESA-N	0	0	162.105	-2.636	40	30		AAEBRN
N#Cc1ccc2c(n1)=NC(=O)C=2	98180693	171185897	/nfs/dbraw/zinc/18/58/97/171185897.db2.gz	CTCRHCXACVABFG-UHFFFAOYSA-N	0	0	157.132	-1.106	40	30		AAEBRN
C#CCN1CCNS1(=O)=O	96531989	171199010	/nfs/dbraw/zinc/19/90/10/171199010.db2.gz	STGUBEZANGCLQU-UHFFFAOYSA-N	0	0	160.198	-1.230	40	30		AAEBRN
C#CCOC(=O)/C=C/C(=O)NC(N)=O	1686679	171207314	/nfs/dbraw/zinc/20/73/14/171207314.db2.gz	YRNVCMFRLJCGOO-ONEGZZNKSA-N	0	0	196.162	-1.086	40	30		AAEBRN
C#CCOC(=O)[C@@H](N)[C@H](C)O	31871323	171211855	/nfs/dbraw/zinc/21/18/55/171211855.db2.gz	SOGKISKKYNQUEP-WDSKDSINSA-N	0	0	157.169	-1.129	40	30		AAEBRN
N#CCC[NH2+][C@H](CO)C(=O)[O-]	5410735	207351253	/nfs/dbraw/zinc/35/12/53/207351253.db2.gz	UTFROKFOELZWKE-RXMQYKEDSA-N	0	0	158.157	-1.065	40	30		AAEBRN
N/C(CCN1CCOCC1=O)=N\O	45921614	325602924	/nfs/dbraw/zinc/60/29/24/325602924.db2.gz	SEBXPRLWMPYAPX-UHFFFAOYSA-N	0	0	187.199	-1.018	40	30		AAEBRN
C=CCNC(=O)C(N)=O	59507117	325603951	/nfs/dbraw/zinc/60/39/51/325603951.db2.gz	KGJYECREUMFWFM-UHFFFAOYSA-N	0	0	128.131	-1.226	40	30		AAEBRN
CN[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	245228241	325634025	/nfs/dbraw/zinc/63/40/25/325634025.db2.gz	LDDMACCNBZAMSG-JWXFUTCRSA-N	0	0	193.199	-3.152	40	30		AAEBRN
N#CCCNC(N)N=N	1564398	342947912	/nfs/dbraw/zinc/94/79/12/342947912.db2.gz	GARGPFGRXJNANZ-UHFFFAOYSA-N	0	0	127.151	-1.112	40	30		AAEBRN
C[C@@]1(C=O)NC(=O)NC1=O	1595902	342950275	/nfs/dbraw/zinc/95/02/75/342950275.db2.gz	NBGAZDCNALHMDN-YFKPBYRVSA-N	0	0	142.114	-1.217	40	30		AAEBRN
C[C@H](O)[C@@H](O)C=O	1717487	342961903	/nfs/dbraw/zinc/96/19/03/342961903.db2.gz	DFFAMJFPVBTTBX-IMJSIDKUSA-N	0	0	104.105	-1.073	40	30		AAEBRN
C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	4403397	342991496	/nfs/dbraw/zinc/99/14/96/342991496.db2.gz	PNNNRSAQSRJVSB-SLPGGIOYSA-N	0	0	164.157	-2.351	40	30	biogenic,in-vitro	AAEBRN
C[C@]1(C=O)NC(=O)NC1=O	4429716	342991999	/nfs/dbraw/zinc/99/19/99/342991999.db2.gz	NBGAZDCNALHMDN-RXMQYKEDSA-N	0	0	142.114	-1.217	40	30		AAEBRN
CNC(N=N)NN	4984227	342997553	/nfs/dbraw/zinc/99/75/53/342997553.db2.gz	NVCUJPKMKVGULT-UHFFFAOYSA-N	0	0	103.129	-2.101	40	30		AAEBRN
C[C@H](O)[C@H](O)[C@H](O)[C@H]1OC1=O	5339577	343000998	/nfs/dbraw/zinc/00/09/98/343000998.db2.gz	FCODYHNOGFGGNU-NEEWWZBLSA-N	0	0	162.141	-1.986	40	30		AAEBRN
CN(C)NC(N)=N[N+](=O)[O-]	6437189	343014743	/nfs/dbraw/zinc/01/47/43/343014743.db2.gz	QNPKAPVTNUGBPA-UHFFFAOYSA-N	0	0	147.138	-1.441	40	30		AAEBRN
O=C[C@@H](F)[C@H](O)[C@H](O)CO	13539308	343036203	/nfs/dbraw/zinc/03/62/03/343036203.db2.gz	NJYXSKVOTDPOAT-WDCZJNDASA-N	0	0	152.121	-1.763	40	30		AAEBRN
CNC(=O)[C@H](N)C#N	14807328	343040187	/nfs/dbraw/zinc/04/01/87/343040187.db2.gz	BOBATFKNMFWLFG-GSVOUGTGSA-N	0	0	113.120	-1.417	40	30		AAEBRN
CNC(=O)[C@@H](N)C#N	14807324	343040278	/nfs/dbraw/zinc/04/02/78/343040278.db2.gz	BOBATFKNMFWLFG-VKHMYHEASA-N	0	0	113.120	-1.417	40	30		AAEBRN
N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	17466371	343046716	/nfs/dbraw/zinc/04/67/16/343046716.db2.gz	GBNXMEVVZBZIAC-TWEFEPHHSA-N	0	0	194.187	-3.633	40	30		AAEBRN
CN1CC(=O)N(CO)/C1=N\CO	18036518	343047916	/nfs/dbraw/zinc/04/79/16/343047916.db2.gz	IQQIWPXRZBGOKQ-SREVYHEPSA-N	0	0	173.172	-1.984	40	30		AAEBRN
C[C@H](O)[C@H](O)[C@H](O)C=O	39644846	343213763	/nfs/dbraw/zinc/21/37/63/343213763.db2.gz	WDRISBUVHBMJEF-LMVFSUKVSA-N	0	0	134.131	-1.712	40	30	in-vitro	AAEBRN
CC(=O)N1CCN(/C(N)=N/O)CC1	52833239	343309050	/nfs/dbraw/zinc/30/90/50/343309050.db2.gz	HCDFZTGJKKWMCC-UHFFFAOYSA-N	0	0	186.215	-1.146	40	30		AAEBRN
CN(CCO)/C(N)=N/O	52833990	343310425	/nfs/dbraw/zinc/31/04/25/343310425.db2.gz	OXOQJTBVQYBGLJ-UHFFFAOYSA-N	0	0	133.151	-1.386	40	30		AAEBRN
CNCC(=O)ON1C(=O)CCC1=O	59520565	343345410	/nfs/dbraw/zinc/34/54/10/343345410.db2.gz	GSAUBQHOBYUTGJ-UHFFFAOYSA-N	0	0	186.167	-1.187	40	30		AAEBRN
C[C@H](O)[C@H](O)C=O	100199391	343712711	/nfs/dbraw/zinc/71/27/11/343712711.db2.gz	DFFAMJFPVBTTBX-IUYQGCFVSA-N	0	0	104.105	-1.073	40	30		AAEBRN
CN1CC(=O)N(CO)/C1=N/CO	104259779	343730108	/nfs/dbraw/zinc/73/01/08/343730108.db2.gz	IQQIWPXRZBGOKQ-VOTSOKGWSA-N	0	0	173.172	-1.984	40	30		AAEBRN
CN(C)N/N=C1/N=CN=C1C(N)=O	109564502	343753327	/nfs/dbraw/zinc/75/33/27/343753327.db2.gz	OMJKFYKNWZZKTK-UXBLZVDNSA-N	0	0	182.187	-1.666	40	30	in-vitro	AAEBRN
O=CC(=O)/C=C\[C@H](O)CO	114770451	343764448	/nfs/dbraw/zinc/76/44/48/343764448.db2.gz	YSSNFXZGTOLNNX-UDIFJAKLSA-N	0	0	144.126	-1.336	40	30	in-vitro	AAEBRN
N#CNC(=N)NCCNC(=N)NC#N	206823303	344375552	/nfs/dbraw/zinc/37/55/52/344375552.db2.gz	CTOFAZMSTGKJSJ-UHFFFAOYSA-N	0	0	194.202	-2.243	40	30		AAEBRN
[NH3+]CCC(=O)ON1C(=O)CCC1=O	212690209	344380423	/nfs/dbraw/zinc/38/04/23/344380423.db2.gz	KNNRKRBGTPHNBM-UHFFFAOYSA-N	0	0	186.167	-1.058	40	30		AAEBRN
O=C[C@@H](F)[C@H](O)[C@@H](O)[C@@H](O)CO	238712962	344821192	/nfs/dbraw/zinc/82/11/92/344821192.db2.gz	AOYNUTHNTBLRMT-VANKVMQKSA-N	0	0	182.147	-2.402	40	30		AAEBRN
[O-]N=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	308120088	346256966	/nfs/dbraw/zinc/25/69/66/346256966.db2.gz	FQDOAQMGAIINEJ-KVTDHHQDSA-N	0	0	195.171	-3.118	40	30		AAEBRN
N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	585162577	346760743	/nfs/dbraw/zinc/76/07/43/346760743.db2.gz	GBNXMEVVZBZIAC-SHRIXBSCSA-N	0	0	194.187	-3.633	40	30		AAEBRN
N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	585162578	346760603	/nfs/dbraw/zinc/76/06/03/346760603.db2.gz	GBNXMEVVZBZIAC-UFOXEHOSSA-N	0	0	194.187	-3.633	40	30		AAEBRN
N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	585162576	346760790	/nfs/dbraw/zinc/76/07/90/346760790.db2.gz	GBNXMEVVZBZIAC-LMYLGXENSA-N	0	0	194.187	-3.633	40	30		AAEBRN
O=C[C@H](O)[C@@H](O)CO	1760171	351299419	/nfs/dbraw/zinc/29/94/19/351299419.db2.gz	YTBSYETUWUMLBZ-IMJSIDKUSA-N	0	0	120.104	-2.101	40	30	biogenic,in-vitro	AAEBRN
O=C[C@H](F)[C@@H](O)[C@@H](O)[C@H](O)CO	2555182	351310994	/nfs/dbraw/zinc/31/09/94/351310994.db2.gz	AOYNUTHNTBLRMT-KCDKBNATSA-N	0	0	182.147	-2.402	40	30	in-vitro	AAEBRN
O=C[C@H](O)[C@@H](F)[C@H](O)[C@H](O)CO	2555183	351311002	/nfs/dbraw/zinc/31/10/02/351311002.db2.gz	RMHCJIQOFXULDL-SLPGGIOYSA-N	0	0	182.147	-2.402	40	30	in-vitro	AAEBRN
O=C[C@H](O)[C@@H](O)[C@H](F)[C@H](O)CO	2555184	351311314	/nfs/dbraw/zinc/31/13/14/351311314.db2.gz	GCEGLMFBNPWYQO-JGWLITMVSA-N	0	0	182.147	-2.402	40	30		AAEBRN
OC1[C@H](O)[C@H](O)C2(CO2)[C@H](O)[C@@H]1O	4726488	351332060	/nfs/dbraw/zinc/33/20/60/351332060.db2.gz	AWCFPDQAULWFNH-QQTVYWKESA-N	0	0	192.167	-3.427	40	30		AAEBRN
OC1[C@H](O)[C@H](O)C2(CO2)[C@H](O)[C@H]1O	4726490	351332629	/nfs/dbraw/zinc/33/26/29/351332629.db2.gz	AWCFPDQAULWFNH-FEPQRWDDSA-N	0	0	192.167	-3.427	40	30		AAEBRN
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CF	5132026	351338927	/nfs/dbraw/zinc/33/89/27/351338927.db2.gz	LFIUMOHGAWHPEA-DPYQTVNSSA-N	0	0	182.147	-2.402	40	30	in-vitro	AAEBRN
CO[C@H](C=O)O[C@H](C=O)CO	6145488	351350065	/nfs/dbraw/zinc/35/00/65/351350065.db2.gz	UWFDDFMHUZHVOC-RITPCOANSA-N	0	0	162.141	-1.266	40	30		AAEBRN
CO[C@@H](C=O)O[C@H](C=O)CO	6145481	351350449	/nfs/dbraw/zinc/35/04/49/351350449.db2.gz	UWFDDFMHUZHVOC-PHDIDXHHSA-N	0	0	162.141	-1.266	40	30		AAEBRN
OC1[C@H](O)[C@H](O)C2(CO2)[C@@H](O)[C@@H]1O	18118739	351385566	/nfs/dbraw/zinc/38/55/66/351385566.db2.gz	AWCFPDQAULWFNH-WYANEKAJSA-N	0	0	192.167	-3.427	40	30		AAEBRN
O=C[C@@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O	30724754	351422615	/nfs/dbraw/zinc/42/26/15/351422615.db2.gz	JBQGSJDKHSBLDG-QTBDOELSSA-N	0	0	176.124	-2.807	40	30	in-vitro	AAEBRN
C#CCOC(=O)[C@H](N)[C@H](C)O	31871319	351423063	/nfs/dbraw/zinc/42/30/63/351423063.db2.gz	SOGKISKKYNQUEP-NTSWFWBYSA-N	0	0	157.169	-1.129	40	30		AAEBRN
C#CCOC(=O)[C@H](N)CC(N)=O	31870779	351423424	/nfs/dbraw/zinc/42/34/24/351423424.db2.gz	NTGQMWKVMKQQIU-RXMQYKEDSA-N	0	0	170.168	-1.635	40	30	in-vitro	AAEBRN
C#CCOC(=O)[C@H](N)[C@@H](C)O	31871318	351423448	/nfs/dbraw/zinc/42/34/48/351423448.db2.gz	SOGKISKKYNQUEP-PHDIDXHHSA-N	0	0	157.169	-1.129	40	30		AAEBRN
C#CCOC(=O)[C@@H](N)[C@@H](C)O	31871321	351423603	/nfs/dbraw/zinc/42/36/03/351423603.db2.gz	SOGKISKKYNQUEP-RITPCOANSA-N	0	0	157.169	-1.129	40	30		AAEBRN
C#CCOC(=O)[C@@H](N)CC(N)=O	31870778	351423649	/nfs/dbraw/zinc/42/36/49/351423649.db2.gz	NTGQMWKVMKQQIU-YFKPBYRVSA-N	0	0	170.168	-1.635	40	30	in-vitro	AAEBRN
O=[N+]([O-])N=C1NCCN1CCO	31924262	351424466	/nfs/dbraw/zinc/42/44/66/351424466.db2.gz	QDUKYHGZHDVSQP-UHFFFAOYSA-N	0	0	174.160	-1.568	40	30		AAEBRN
O=C[C@H](O)[C@@H](F)[C@@H](O)[C@H](O)CO	86862989	351656918	/nfs/dbraw/zinc/65/69/18/351656918.db2.gz	RMHCJIQOFXULDL-KCDKBNATSA-N	0	0	182.147	-2.402	40	30		AAEBRN
O=C[C@H](O)C[C@H](O)[C@H](O)CO	100057650	351688751	/nfs/dbraw/zinc/68/87/51/351688751.db2.gz	KDSPLKNONIUZSZ-NGJCXOISSA-N	0	0	164.157	-2.350	40	30	in-vitro	AAEBRN
O=C1O[C@H]([C@@H](O)CO)/C(=N/O)[C@@H]1O	104193170	351710553	/nfs/dbraw/zinc/71/05/53/351710553.db2.gz	CFSJSCNRKOSTIL-HSYRBMBMSA-N	0	0	191.139	-2.544	40	30		AAEBRN
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N#CCn1nnc(Cn2ncnn2)n1	409082356	352159253	/nfs/dbraw/zinc/15/92/53/352159253.db2.gz	PTTYJDDMPXWOLU-UHFFFAOYSA-N	0	0	191.158	-1.769	40	30		AAEBRN
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