smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]N=C(Cl)c1cccnc1	307820993	673957130	/nfs/dbraw/zinc/95/71/30/673957130.db2.gz	IXSGOUDPRIHUBN-UHFFFAOYSA-N	-1	3	156.572	1.456	50	30		ADEAHM
[O-]N=Cc1ccc(-n2cncn2)cc1	255979982	572605821	/nfs/dbraw/zinc/60/58/21/572605821.db2.gz	IXQFSTIIAGMVKE-UHFFFAOYSA-N	-1	3	188.190	1.075	50	30		ADEAHM
N#CCc1ccc([O-])c(C=O)c1	115804287	573220165	/nfs/dbraw/zinc/22/01/65/573220165.db2.gz	BKZOBSOONHBLJE-UHFFFAOYSA-N	-1	3	161.160	1.271	50	30		ADEAHM
COc1cc(C#N)c(C)cc1[O-]	258463667	573981362	/nfs/dbraw/zinc/98/13/62/573981362.db2.gz	HJKBKQJTEMLZMZ-UHFFFAOYSA-N	-1	3	163.176	1.581	50	30		ADEAHM
O=C1CCc2ccccc2N1[O-]	6117210	132181683	/nfs/dbraw/zinc/18/16/83/132181683.db2.gz	FDMZUPRSHHGCFL-UHFFFAOYSA-N	-1	3	163.176	1.355	50	30	in-vitro	ADEAHM
O=C1COc2c(Cl)cccc2N1[O-]	33494414	132186856	/nfs/dbraw/zinc/18/68/56/132186856.db2.gz	WSYPKJIPQMYNKZ-UHFFFAOYSA-N	-1	3	199.593	1.455	50	30		ADEAHM
N#CCC(=O)Nc1ccccc1[O-]	64809	342925350	/nfs/dbraw/zinc/92/53/50/342925350.db2.gz	VPYDYCHWWHBLLR-UHFFFAOYSA-N	-1	3	176.175	1.244	50	30		ADEAHM
N#CC(=S)[N-]c1ccccc1	155222	342929045	/nfs/dbraw/zinc/92/90/45/342929045.db2.gz	GWWTVLNRPMKCKS-UHFFFAOYSA-N	-1	3	162.217	1.949	50	30		ADEAHM
Cc1cc(C#N)cc(C)c1[O-]	162656	342930186	/nfs/dbraw/zinc/93/01/86/342930186.db2.gz	WFYGXOWFEIOHCZ-UHFFFAOYSA-N	-1	3	147.177	1.881	50	30	in-vitro	ADEAHM
CN(C)/N=C/c1cc(Cl)ccc1[O-]	162757	342930134	/nfs/dbraw/zinc/93/01/34/342930134.db2.gz	AQTCJZXPKUPBKW-IZZDOVSWSA-N	-1	3	198.653	1.941	50	30		ADEAHM
Cc1cc(C)c(/C=N/O)cc1/C=N/[O-]	3124041	342981046	/nfs/dbraw/zinc/98/10/46/342981046.db2.gz	GWIRCMRLMVSFRM-YDWXAUTNSA-N	-1	3	192.218	1.920	50	30		ADEAHM
CCc1c2c([n-]c(=O)c1C#N)CCC2	4284947	342990117	/nfs/dbraw/zinc/99/01/17/342990117.db2.gz	DURLVSHIJUZYCJ-UHFFFAOYSA-N	-1	3	188.230	1.298	50	30		ADEAHM
CC1=CC(=O)C=C(C)C1=N[O-]	17300527	343046454	/nfs/dbraw/zinc/04/64/54/343046454.db2.gz	MMAHOHSPJMIJHZ-UHFFFAOYSA-N	-1	3	151.165	1.292	50	30		ADEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1C	18285153	343048360	/nfs/dbraw/zinc/04/83/60/343048360.db2.gz	ATHBJRFQFOFPLV-UHFFFAOYSA-N	-1	3	162.192	1.172	50	30		ADEAHM
C[C@H]1C[C@@H](C)C(=O)C=C1[O-]	95626658	343684381	/nfs/dbraw/zinc/68/43/81/343684381.db2.gz	SIUHPTJLGFASDY-RITPCOANSA-N	-1	3	140.182	1.673	50	30		ADEAHM
C[C@H]1C[C@@H](C)C([O-])=CC1=O	95626658	343684382	/nfs/dbraw/zinc/68/43/82/343684382.db2.gz	SIUHPTJLGFASDY-RITPCOANSA-N	-1	3	140.182	1.673	50	30		ADEAHM
C#CCNC(=O)c1cc(C)ccc1[O-]	19836522	166021120	/nfs/dbraw/zinc/02/11/20/166021120.db2.gz	ISPUEHKYUUENHB-UHFFFAOYSA-N	-1	3	189.214	1.064	50	30		ADEAHM
C#CCNC(=O)c1ccc(C)cc1[O-]	19836531	166022071	/nfs/dbraw/zinc/02/20/71/166022071.db2.gz	WENJWIOQMKZKAD-UHFFFAOYSA-N	-1	3	189.214	1.064	50	30		ADEAHM
C#CCNC(=O)c1cccc(C)c1[O-]	12914228	166023002	/nfs/dbraw/zinc/02/30/02/166023002.db2.gz	KRJAPMHIRAFVIF-UHFFFAOYSA-N	-1	3	189.214	1.064	50	30		ADEAHM
C#Cc1ccc([O-])c(C=O)c1	39061574	166042932	/nfs/dbraw/zinc/04/29/32/166042932.db2.gz	PQXSLYBFDHBCSW-UHFFFAOYSA-N	-1	3	146.145	1.186	50	30		ADEAHM
C/C(=N\[O-])c1ccc2c(c1)CCO2	100216428	166052822	/nfs/dbraw/zinc/05/28/22/166052822.db2.gz	RAEPYEDOZKENTI-YRNVUSSQSA-N	-1	3	177.203	1.820	50	30		ADEAHM
C/C(=N\[O-])C(=O)NCc1ccccc1	383052	166052871	/nfs/dbraw/zinc/05/28/71/166052871.db2.gz	AVHVABBKNTZNIQ-XYOKQWHBSA-N	-1	3	192.218	1.153	50	30		ADEAHM
C/C(=N\[O-])c1ccc(O)c(C)c1O	226795861	166053070	/nfs/dbraw/zinc/05/30/70/166053070.db2.gz	QPSPQQQYOQIIDC-UXBLZVDNSA-N	-1	3	181.191	1.604	50	30		ADEAHM
C/C(=N/[O-])c1cc(C)ccc1O	5002519	166053324	/nfs/dbraw/zinc/05/33/24/166053324.db2.gz	XTKCAANLZVJHCD-YFHOEESVSA-N	-1	3	165.192	1.899	50	30		ADEAHM
C/C(=N\[O-])c1ccc(NC(N)=O)cc1	19480768	166053571	/nfs/dbraw/zinc/05/35/71/166053571.db2.gz	SNNLVQCUGUDPIN-WUXMJOGZSA-N	-1	3	193.206	1.375	50	30	in-vitro	ADEAHM
C/C(=N/[O-])c1ccc(OCCO)cc1	13468105	166053632	/nfs/dbraw/zinc/05/36/32/166053632.db2.gz	DDWMIDRTWBABLN-FLIBITNWSA-N	-1	3	195.218	1.256	50	30		ADEAHM
C/C(=N\[O-])c1ccc2c(c1)OCCO2	12410074	166053780	/nfs/dbraw/zinc/05/37/80/166053780.db2.gz	OVZBNCGFDLVCLL-YRNVUSSQSA-N	-1	3	193.202	1.656	50	30		ADEAHM
C/C(=N\[O-])c1cc2c(cc1N)OCO2	95884032	166053860	/nfs/dbraw/zinc/05/38/60/166053860.db2.gz	WSEMYTWGFFNSBF-VZUCSPMQSA-N	-1	3	194.190	1.196	50	30	in-vitro	ADEAHM
C/C(=N\[O-])c1ccc(C)o1	6234240	166053877	/nfs/dbraw/zinc/05/38/77/166053877.db2.gz	HZNJITMIJAXIJG-SOFGYWHQSA-N	-1	3	139.154	1.786	50	30		ADEAHM
C/C(=N\CCO)c1ccccc1[O-]	4552217	166054452	/nfs/dbraw/zinc/05/44/52/166054452.db2.gz	HCKRCDKBTNEERR-DHZHZOJOSA-N	-1	3	179.219	1.194	50	30		ADEAHM
C/C(=N\[O-])c1ccc(C)cc1O	5542509	166054520	/nfs/dbraw/zinc/05/45/20/166054520.db2.gz	OKHFHYLUACAYPT-JXMROGBWSA-N	-1	3	165.192	1.899	50	30		ADEAHM
C/C(=N\[O-])c1ccc2[nH]c(=O)[nH]c2c1	32627133	166054631	/nfs/dbraw/zinc/05/46/31/166054631.db2.gz	DVHWMURJSSFXRW-LFYBBSHMSA-N	-1	3	191.190	1.054	50	30	in-vitro	ADEAHM
C/C(=N\[O-])C1(O)CCCCC1	12341430	166054730	/nfs/dbraw/zinc/05/47/30/166054730.db2.gz	YFANJPJRNSLQKV-VQHVLOKHSA-N	-1	3	157.213	1.532	50	30		ADEAHM
C/C(=N\[O-])c1scnc1C	32627308	166056675	/nfs/dbraw/zinc/05/66/75/166056675.db2.gz	CVPHKJGYQNSBBU-VMPITWQZSA-N	-1	3	156.210	1.650	50	30		ADEAHM
CC(=O)C=C([O-])C(F)(F)F	6022760	166057951	/nfs/dbraw/zinc/05/79/51/166057951.db2.gz	GEGQNWRDBRXWDX-IHWYPQMZSA-N	-1	3	154.087	1.580	50	30		ADEAHM
C/C(Cn1nc(C)cc1C)=N\[O-]	32937966	166058157	/nfs/dbraw/zinc/05/81/57/166058157.db2.gz	SMSZXJUIBZVLLN-JXMROGBWSA-N	-1	3	167.212	1.350	50	30	in-vitro	ADEAHM
C/N=C1C(=N\[O-])/C=Cc2ccccc2/1	16137347	166071397	/nfs/dbraw/zinc/07/13/97/166071397.db2.gz	LDYFMFHZHVFVLP-NXDNQHQTSA-N	-1	3	186.214	1.963	50	30		ADEAHM
C/N=C1/SC[C@@](C)(/C=N/[O-])S1	12341484	166071944	/nfs/dbraw/zinc/07/19/44/166071944.db2.gz	AWQLUGJVIRKDEB-HUSKHPJHSA-N	-1	3	190.293	1.671	50	30		ADEAHM
C/N=C1/SC[C@](C)(/C=N/[O-])S1	13739228	166073027	/nfs/dbraw/zinc/07/30/27/166073027.db2.gz	AWQLUGJVIRKDEB-BNYGMJFQSA-N	-1	3	190.293	1.671	50	30		ADEAHM
C=C(C)Cc1c(C)[nH]c(=S)[n-]c1=O	18117438	166125445	/nfs/dbraw/zinc/12/54/45/166125445.db2.gz	IKZDMFHLBOUPFW-UHFFFAOYSA-N	-1	3	196.275	1.860	50	30		ADEAHM
C=CCNC(=O)c1cc(C)ccc1[O-]	19836607	166184572	/nfs/dbraw/zinc/18/45/72/166184572.db2.gz	RIKSUWHYLGLRDH-UHFFFAOYSA-N	-1	3	191.230	1.616	50	30		ADEAHM
C=CCNC(=O)c1ccccc1[O-]	1605999	166185259	/nfs/dbraw/zinc/18/52/59/166185259.db2.gz	IECWHJOALGVHPA-UHFFFAOYSA-N	-1	3	177.203	1.308	50	30		ADEAHM
C=CCOC(=O)c1ccc([O-])cc1	38324994	166195954	/nfs/dbraw/zinc/19/59/54/166195954.db2.gz	NVNSVQJVBIWZNM-UHFFFAOYSA-N	-1	3	178.187	1.735	50	30	in-vitro	ADEAHM
C=CCON=C([O-])Nc1ccccc1	3076053	166196248	/nfs/dbraw/zinc/19/62/48/166196248.db2.gz	REUQRNFKPFJPRG-UHFFFAOYSA-N	-1	3	192.218	1.926	50	30		ADEAHM
C=CCO[N-]C(=O)Nc1ccccc1	3076053	166196249	/nfs/dbraw/zinc/19/62/49/166196249.db2.gz	REUQRNFKPFJPRG-UHFFFAOYSA-N	-1	3	192.218	1.926	50	30		ADEAHM
C=CCSc1nnc(NC(C)=O)[n-]1	21356919	166198268	/nfs/dbraw/zinc/19/82/68/166198268.db2.gz	LNZYQJSAYZHPJN-UHFFFAOYSA-N	-1	3	198.251	1.691	50	30		ADEAHM
C=CCSc1n[n-]c(NC(C)=O)n1	21356919	166198269	/nfs/dbraw/zinc/19/82/69/166198269.db2.gz	LNZYQJSAYZHPJN-UHFFFAOYSA-N	-1	3	198.251	1.691	50	30		ADEAHM
C=CCSc1nc(NC(C)=O)n[n-]1	21356919	166198270	/nfs/dbraw/zinc/19/82/70/166198270.db2.gz	LNZYQJSAYZHPJN-UHFFFAOYSA-N	-1	3	198.251	1.691	50	30		ADEAHM
C=CC[C@@]([O-])(C(=O)OC)C(F)(F)F	16082667	166202408	/nfs/dbraw/zinc/20/24/08/166202408.db2.gz	KLIFMERYWGSJJF-ZCFIWIBFSA-N	-1	3	198.140	1.029	50	30		ADEAHM
C=CC[C@]([O-])(C(=O)OC)C(F)(F)F	2560330	166205354	/nfs/dbraw/zinc/20/53/54/166205354.db2.gz	KLIFMERYWGSJJF-LURJTMIESA-N	-1	3	198.140	1.029	50	30		ADEAHM
C=CCc1c([O-])cccc1C=O	157784	166207012	/nfs/dbraw/zinc/20/70/12/166207012.db2.gz	QVHRAGBOMUXWRI-UHFFFAOYSA-N	-1	3	162.188	1.933	50	30	in-vitro	ADEAHM
C=CCc1cc(C=O)c([O-])c(OC)c1	2027624	166207090	/nfs/dbraw/zinc/20/70/90/166207090.db2.gz	FDHXEIOBIOVBEN-UHFFFAOYSA-N	-1	3	192.214	1.942	50	30	in-vitro	ADEAHM
C=CCc1c(C)[nH]c(=S)[n-]c1=O	17744095	166207154	/nfs/dbraw/zinc/20/71/54/166207154.db2.gz	IBWZVOPQOIWLAD-UHFFFAOYSA-N	-1	3	182.248	1.469	50	30		ADEAHM
C=CCc1c(C)nc(C)[n-]c1=O	12652131	166207217	/nfs/dbraw/zinc/20/72/17/166207217.db2.gz	FMODGEYCQWJGGC-UHFFFAOYSA-N	-1	3	164.208	1.115	50	30		ADEAHM
C=CCc1cc(C(=O)OC)ccc1[O-]	535418	166207300	/nfs/dbraw/zinc/20/73/00/166207300.db2.gz	FTYBXQLBLMKHFS-UHFFFAOYSA-N	-1	3	192.214	1.907	50	30		ADEAHM
C=CCn1c(=O)cc(OC)[n-]c1=S	13957373	166208366	/nfs/dbraw/zinc/20/83/66/166208366.db2.gz	GGJIKLKVIDSJMT-UHFFFAOYSA-N	-1	3	198.247	1.100	50	30		ADEAHM
C=CCc1cccc(C=O)c1[O-]	1420514	166208674	/nfs/dbraw/zinc/20/86/74/166208674.db2.gz	INLWEXRRMUMHKB-UHFFFAOYSA-N	-1	3	162.188	1.933	50	30	in-vitro	ADEAHM
CC(=O)O/N=C(/C)c1ccccc1[O-]	17195613	166287507	/nfs/dbraw/zinc/28/75/07/166287507.db2.gz	IDGZAIMNRXPJNW-XFFZJAGNSA-N	-1	3	193.202	1.679	50	30		ADEAHM
CC(=O)Oc1ccc(/C=N/[O-])cc1	2529961	166293011	/nfs/dbraw/zinc/29/30/11/166293011.db2.gz	BXKDNDSRVBFTNU-UXBLZVDNSA-N	-1	3	179.175	1.420	50	30		ADEAHM
CC(C)(C(=O)N[O-])c1ccccc1	19428027	166341301	/nfs/dbraw/zinc/34/13/01/166341301.db2.gz	ZXXJKUBDSHZOAA-UHFFFAOYSA-N	-1	3	179.219	1.470	50	30	in-vitro	ADEAHM
CC(C)(C)/C(Cn1cccn1)=N\[O-]	100801393	166343606	/nfs/dbraw/zinc/34/36/06/166343606.db2.gz	BWXVWKXPUPYLTK-FLIBITNWSA-N	-1	3	181.239	1.759	50	30		ADEAHM
CC(C)(C)/C(Cn1cccn1)=N/[O-]	12341796	166343886	/nfs/dbraw/zinc/34/38/86/166343886.db2.gz	BWXVWKXPUPYLTK-DHZHZOJOSA-N	-1	3	181.239	1.759	50	30		ADEAHM
CCCc1nc(C#N)c(C#N)[n-]1	3883723	167108834	/nfs/dbraw/zinc/10/88/34/167108834.db2.gz	ZPMNPYFFJQWLLV-UHFFFAOYSA-N	-1	3	160.180	1.106	50	30	in-vitro	ADEAHM
CCN(CC)c1ncc(/C=N\[O-])s1	5715592	167175807	/nfs/dbraw/zinc/17/58/07/167175807.db2.gz	KEYKOWUHUZYIAS-POHAHGRESA-N	-1	3	199.279	1.797	50	30		ADEAHM
CCN=C([S-])NN=Cc1ccco1	5548575	167196140	/nfs/dbraw/zinc/19/61/40/167196140.db2.gz	SRSVSAGXHKFOOZ-POHAHGRESA-N	-1	3	197.263	1.509	50	30		ADEAHM
CCOC(=O)C(C#N)=C([O-])C1CCC1	101368210	167345267	/nfs/dbraw/zinc/34/52/67/167345267.db2.gz	XPVJMAQDMRKEBG-QMMMGPOBSA-N	-1	3	195.218	1.058	50	30		ADEAHM
CCOC(=O)[C@@H]1C([O-])=CC(=O)C[C@H]1C	409308	167352336	/nfs/dbraw/zinc/35/23/36/167352336.db2.gz	GABAYOQGPJPKDK-MUWHJKNJSA-N	-1	3	198.218	1.217	50	30		ADEAHM
CCOC(=O)[C@@H]1C(=O)C=C([O-])C[C@H]1C	409308	167352337	/nfs/dbraw/zinc/35/23/37/167352337.db2.gz	GABAYOQGPJPKDK-MUWHJKNJSA-N	-1	3	198.218	1.217	50	30		ADEAHM
CCOC(=O)[C@@H]1C([O-])=CC(=O)C[C@@H]1C	409306	167352680	/nfs/dbraw/zinc/35/26/80/167352680.db2.gz	GABAYOQGPJPKDK-RCOVLWMOSA-N	-1	3	198.218	1.217	50	30		ADEAHM
CCOC(=O)[C@@H]1C(=O)C=C([O-])C[C@@H]1C	409306	167352683	/nfs/dbraw/zinc/35/26/83/167352683.db2.gz	GABAYOQGPJPKDK-RCOVLWMOSA-N	-1	3	198.218	1.217	50	30		ADEAHM
CCOC(=O)C(C#N)=C([O-])C1CCC1	101368208	167356791	/nfs/dbraw/zinc/35/67/91/167356791.db2.gz	XPVJMAQDMRKEBG-MRVPVSSYSA-N	-1	3	195.218	1.058	50	30		ADEAHM
CCOC(=O)[C@@]1(C)C=CC(=O)C=C1[O-]	401633	167357326	/nfs/dbraw/zinc/35/73/26/167357326.db2.gz	QVDTYXCLXITUJA-JTQLQIEISA-N	-1	3	196.202	1.137	50	30		ADEAHM
CCOC(=O)[C@@]1(C)C=CC([O-])=CC1=O	401633	167357329	/nfs/dbraw/zinc/35/73/29/167357329.db2.gz	QVDTYXCLXITUJA-JTQLQIEISA-N	-1	3	196.202	1.137	50	30		ADEAHM
CCOC(=O)[C@H]1C([O-])=CC(=O)C[C@H]1C	409309	167360860	/nfs/dbraw/zinc/36/08/60/167360860.db2.gz	GABAYOQGPJPKDK-HZGVNTEJSA-N	-1	3	198.218	1.217	50	30		ADEAHM
CCOC(=O)[C@H]1C(=O)C=C([O-])C[C@H]1C	409309	167360862	/nfs/dbraw/zinc/36/08/62/167360862.db2.gz	GABAYOQGPJPKDK-HZGVNTEJSA-N	-1	3	198.218	1.217	50	30		ADEAHM
CCOC(=O)[C@H]1C([O-])=CC(=O)C[C@@H]1C	4521971	167361417	/nfs/dbraw/zinc/36/14/17/167361417.db2.gz	GABAYOQGPJPKDK-IMTBSYHQSA-N	-1	3	198.218	1.217	50	30		ADEAHM
CCOC(=O)[C@H]1C(=O)C=C([O-])C[C@@H]1C	4521971	167361419	/nfs/dbraw/zinc/36/14/19/167361419.db2.gz	GABAYOQGPJPKDK-IMTBSYHQSA-N	-1	3	198.218	1.217	50	30		ADEAHM
CCOC(=O)[C@]1(C)C=CC(=O)C=C1[O-]	401634	167365723	/nfs/dbraw/zinc/36/57/23/167365723.db2.gz	QVDTYXCLXITUJA-SNVBAGLBSA-N	-1	3	196.202	1.137	50	30		ADEAHM
CCOC(=O)[C@]1(C)C=CC([O-])=CC1=O	401634	167365727	/nfs/dbraw/zinc/36/57/27/167365727.db2.gz	QVDTYXCLXITUJA-SNVBAGLBSA-N	-1	3	196.202	1.137	50	30		ADEAHM
CCOc1ccc(/C=N/[O-])cc1	11958547	167414731	/nfs/dbraw/zinc/41/47/31/167414731.db2.gz	RVWVABYZHRUUEC-JXMROGBWSA-N	-1	3	165.192	1.893	50	30	in-vitro	ADEAHM
CNc1cc(C#N)ccc1[O-]	95713761	168063408	/nfs/dbraw/zinc/06/34/08/168063408.db2.gz	JLKLTKBEUJXBSW-UHFFFAOYSA-N	-1	3	148.165	1.306	50	30		ADEAHM
COC(=O)C=C([O-])C=C(Cl)Cl	3075327	168084458	/nfs/dbraw/zinc/08/44/58/168084458.db2.gz	GPCRARQCGUBRIQ-UHFFFAOYSA-N	-1	3	197.017	1.438	50	30		ADEAHM
COC(=O)[C@@H]1C([O-])=C(C)C(=O)C[C@H]1C	100808680	168108968	/nfs/dbraw/zinc/10/89/68/168108968.db2.gz	GFNOFMNCSZAQSM-XRGYYRRGSA-N	-1	3	198.218	1.217	50	30		ADEAHM
COC(=O)[C@@H]1C(=O)C(C)=C([O-])C[C@H]1C	100808680	168108971	/nfs/dbraw/zinc/10/89/71/168108971.db2.gz	GFNOFMNCSZAQSM-XRGYYRRGSA-N	-1	3	198.218	1.217	50	30		ADEAHM
COC(=O)[C@@H]1C([O-])=C(C)C(=O)C[C@@H]1C	100808672	168109169	/nfs/dbraw/zinc/10/91/69/168109169.db2.gz	GFNOFMNCSZAQSM-XNCJUZBTSA-N	-1	3	198.218	1.217	50	30		ADEAHM
COC(=O)[C@@H]1C(=O)C(C)=C([O-])C[C@@H]1C	100808672	168109172	/nfs/dbraw/zinc/10/91/72/168109172.db2.gz	GFNOFMNCSZAQSM-XNCJUZBTSA-N	-1	3	198.218	1.217	50	30		ADEAHM
COC(=O)[C@H]1C([O-])=C(C)C(=O)C[C@@H]1C	59471481	168120211	/nfs/dbraw/zinc/12/02/11/168120211.db2.gz	GFNOFMNCSZAQSM-YLWLKBPMSA-N	-1	3	198.218	1.217	50	30		ADEAHM
COC(=O)[C@H]1C(=O)C(C)=C([O-])C[C@@H]1C	59471481	168120213	/nfs/dbraw/zinc/12/02/13/168120213.db2.gz	GFNOFMNCSZAQSM-YLWLKBPMSA-N	-1	3	198.218	1.217	50	30		ADEAHM
COC(=O)[C@H]1C([O-])=C(C)C(=O)C[C@H]1C	59471480	168121585	/nfs/dbraw/zinc/12/15/85/168121585.db2.gz	GFNOFMNCSZAQSM-SVGQVSJJSA-N	-1	3	198.218	1.217	50	30		ADEAHM
COC(=O)[C@H]1C(=O)C(C)=C([O-])C[C@H]1C	59471480	168121586	/nfs/dbraw/zinc/12/15/86/168121586.db2.gz	GFNOFMNCSZAQSM-SVGQVSJJSA-N	-1	3	198.218	1.217	50	30		ADEAHM
COC(=O)c1cc(C#N)ccc1[O-]	2570172	168127524	/nfs/dbraw/zinc/12/75/24/168127524.db2.gz	WNLGGSGBOQGUHV-UHFFFAOYSA-N	-1	3	177.159	1.050	50	30	in-vitro	ADEAHM
COc1cc(C#N)cc(C)c1[O-]	95630458	168227527	/nfs/dbraw/zinc/22/75/27/168227527.db2.gz	GDTYZCNHSKOBBE-UHFFFAOYSA-N	-1	3	163.176	1.581	50	30		ADEAHM
COc1cc(/C=N/[O-])ccc1O	96900263	168227684	/nfs/dbraw/zinc/22/76/84/168227684.db2.gz	RJJVVYVLHWMYAA-WEVVVXLNSA-N	-1	3	167.164	1.209	50	30		ADEAHM
COc1c([O-])cccc1C#N	95723815	168227957	/nfs/dbraw/zinc/22/79/57/168227957.db2.gz	JNATUNYPQLXCCI-UHFFFAOYSA-N	-1	3	149.149	1.272	50	30		ADEAHM
COc1cc(C#N)ccc1[O-]	157411	168228054	/nfs/dbraw/zinc/22/80/54/168228054.db2.gz	QJRWLNLUIAJTAD-UHFFFAOYSA-N	-1	3	149.149	1.272	50	30	in-vitro	ADEAHM
COc1cc(C=N[O-])ccc1O	252364648	168232267	/nfs/dbraw/zinc/23/22/67/168232267.db2.gz	RJJVVYVLHWMYAA-UHFFFAOYSA-N	-1	3	167.164	1.209	50	30		ADEAHM
COc1cc([O-])cc(C#N)c1	13481509	168237363	/nfs/dbraw/zinc/23/73/63/168237363.db2.gz	QBXVEVNURVZFTM-UHFFFAOYSA-N	-1	3	149.149	1.272	50	30	in-vitro	ADEAHM
COc1cc(OC)cc(/C(C)=N/[O-])c1	79387680	168239685	/nfs/dbraw/zinc/23/96/85/168239685.db2.gz	PFCSYXAOKGKSBA-YRNVUSSQSA-N	-1	3	195.218	1.902	50	30		ADEAHM
COc1ccc(/C(C)=N/[O-])cc1O	4530681	168242115	/nfs/dbraw/zinc/24/21/15/168242115.db2.gz	SBTRTFJECLENDF-UXBLZVDNSA-N	-1	3	181.191	1.599	50	30		ADEAHM
COc1ccc(/C(C)=N\[O-])cc1	12410519	168242208	/nfs/dbraw/zinc/24/22/08/168242208.db2.gz	XXOHMWCSTKXDLH-YFHOEESVSA-N	-1	3	165.192	1.893	50	30		ADEAHM
COc1ccc(/C(C)=N/[O-])cc1	100224603	168242635	/nfs/dbraw/zinc/24/26/35/168242635.db2.gz	XXOHMWCSTKXDLH-JXMROGBWSA-N	-1	3	165.192	1.893	50	30		ADEAHM
COc1ccc(/C(C)=N/[O-])c(OC)c1	4947975	168242716	/nfs/dbraw/zinc/24/27/16/168242716.db2.gz	OBCGXYPKGONMMZ-YRNVUSSQSA-N	-1	3	195.218	1.902	50	30		ADEAHM
COc1ccc(/C(C)=N/[O-])c(O)c1	169459371	168242871	/nfs/dbraw/zinc/24/28/71/168242871.db2.gz	GQUJORHZPLENMC-UXBLZVDNSA-N	-1	3	181.191	1.599	50	30		ADEAHM
COc1ccc(/C(C)=N\[O-])cc1OC	15923727	168243016	/nfs/dbraw/zinc/24/30/16/168243016.db2.gz	ILXJZPXGWURHNZ-XFFZJAGNSA-N	-1	3	195.218	1.902	50	30		ADEAHM
COc1ccc(/C(C)=N/[O-])cc1OC	100016467	168243366	/nfs/dbraw/zinc/24/33/66/168243366.db2.gz	ILXJZPXGWURHNZ-YRNVUSSQSA-N	-1	3	195.218	1.902	50	30		ADEAHM
COc1ccc(C#N)cc1[O-]	2579271	168243719	/nfs/dbraw/zinc/24/37/19/168243719.db2.gz	ASQHIJLQYYFUDN-UHFFFAOYSA-N	-1	3	149.149	1.272	50	30	in-vitro	ADEAHM
COc1ccc(/C=N/[O-])cc1O	100806471	168244105	/nfs/dbraw/zinc/24/41/05/168244105.db2.gz	OFECAPSGCJMTFT-WEVVVXLNSA-N	-1	3	167.164	1.209	50	30		ADEAHM
COc1ccc(C#N)c([O-])c1	11949822	168244256	/nfs/dbraw/zinc/24/42/56/168244256.db2.gz	FDRYADKKCJHYJU-UHFFFAOYSA-N	-1	3	149.149	1.272	50	30	in-vitro	ADEAHM
COc1ccc(/C=N/[O-])cc1OC	12406777	168244771	/nfs/dbraw/zinc/24/47/71/168244771.db2.gz	LHZIVRAMZJJLAP-UXBLZVDNSA-N	-1	3	181.191	1.512	50	30	in-vitro	ADEAHM
COc1ccc(C(=O)C/C=N/[O-])cc1	6490625	168244792	/nfs/dbraw/zinc/24/47/92/168244792.db2.gz	FAXFBDZYCOLREL-YRNVUSSQSA-N	-1	3	193.202	1.728	50	30		ADEAHM
COc1ccc(/C=N/[O-])cc1F	82237775	168245025	/nfs/dbraw/zinc/24/50/25/168245025.db2.gz	LJRZZXMAQHVVSC-BJMVGYQFSA-N	-1	3	169.155	1.642	50	30	in-vitro	ADEAHM
COc1ccc(/C=N/[O-])cc1	12341485	168245069	/nfs/dbraw/zinc/24/50/69/168245069.db2.gz	FXOSHPAYNZBSFO-RMKNXTFCSA-N	-1	3	151.165	1.503	50	30	in-vitro	ADEAHM
COc1ccc(C(C=O)=C[O-])cc1	100000511	168246649	/nfs/dbraw/zinc/24/66/49/168246649.db2.gz	SXPCHOYAUFFORX-UHFFFAOYSA-N	-1	3	178.187	1.177	50	30	in-vitro	ADEAHM
COc1ccc(C=N[O-])cc1	242495158	168247029	/nfs/dbraw/zinc/24/70/29/168247029.db2.gz	FXOSHPAYNZBSFO-UHFFFAOYSA-N	-1	3	151.165	1.503	50	30		ADEAHM
COc1ccc(C=N[O-])cc1OC	242548286	168247340	/nfs/dbraw/zinc/24/73/40/168247340.db2.gz	LHZIVRAMZJJLAP-UHFFFAOYSA-N	-1	3	181.191	1.512	50	30		ADEAHM
COc1ccc(CCC(=O)N[O-])cc1	19423544	168249330	/nfs/dbraw/zinc/24/93/30/168249330.db2.gz	YPKVKEDNKOLIAA-UHFFFAOYSA-N	-1	3	195.218	1.133	50	30	in-vitro	ADEAHM
COc1cccc(/C=N/[O-])c1	100237488	168267286	/nfs/dbraw/zinc/26/72/86/168267286.db2.gz	VDCBJAPSEUTPTQ-RMKNXTFCSA-N	-1	3	151.165	1.503	50	30	in-vitro	ADEAHM
COc1cccc(/C(C)=N/[O-])c1	19505248	168267538	/nfs/dbraw/zinc/26/75/38/168267538.db2.gz	PHQAPZHVNJXUSH-JXMROGBWSA-N	-1	3	165.192	1.893	50	30		ADEAHM
COc1cccc(/C=N\[O-])c1	16981594	168267594	/nfs/dbraw/zinc/26/75/94/168267594.db2.gz	VDCBJAPSEUTPTQ-TWGQIWQCSA-N	-1	3	151.165	1.503	50	30		ADEAHM
COc1cccc(C(C=O)=C[O-])c1	100000539	168268099	/nfs/dbraw/zinc/26/80/99/168268099.db2.gz	FBFUYYOEROKGIZ-UHFFFAOYSA-N	-1	3	178.187	1.177	50	30	in-vitro	ADEAHM
COc1cccc(C#N)c1[O-]	2581332	168268498	/nfs/dbraw/zinc/26/84/98/168268498.db2.gz	NILKMGHUFOHVMU-UHFFFAOYSA-N	-1	3	149.149	1.272	50	30	in-vitro	ADEAHM
COc1ccsc1/C=N/[O-]	95836550	168279807	/nfs/dbraw/zinc/27/98/07/168279807.db2.gz	XXIPAWTYWWUXSE-QPJJXVBHSA-N	-1	3	157.194	1.565	50	30		ADEAHM
CSc1[n-]sc(=NN)c1C#N	1012107	168318284	/nfs/dbraw/zinc/31/82/84/168318284.db2.gz	VQDNWMDSJXFFHF-UHFFFAOYSA-N	-1	3	186.265	1.022	50	30		ADEAHM
CC(C#N)=C([O-])c1cccnc1	36931528	168320322	/nfs/dbraw/zinc/32/03/22/168320322.db2.gz	LKDLFENREDXOBV-ZETCQYMHSA-N	-1	3	160.176	1.424	50	30	in-vitro	ADEAHM
C[C@@H](CCc1ccccc1)C(=O)N[O-]	275270	168339854	/nfs/dbraw/zinc/33/98/54/168339854.db2.gz	SUNMLPVOEXPESO-VIFPVBQESA-N	-1	3	193.246	1.761	50	30		ADEAHM
Cc1ccc(/C=N/[O-])o1	100143325	168796311	/nfs/dbraw/zinc/79/63/11/168796311.db2.gz	VJBRLHBYLMMWER-QPJJXVBHSA-N	-1	3	125.127	1.396	50	30	in-vitro	ADEAHM
Cc1nc(C2CC2)[n-]c(=S)c1C#N	20280906	168938073	/nfs/dbraw/zinc/93/80/73/168938073.db2.gz	TUNFRJXODIDATO-UHFFFAOYSA-N	-1	3	191.259	1.823	50	30		ADEAHM
N#CCOc1ccc2c([O-])coc2c1	4108242	169098281	/nfs/dbraw/zinc/09/82/81/169098281.db2.gz	PMJFGWOSLPPHOM-UHFFFAOYSA-N	-1	3	189.170	1.164	50	30		ADEAHM
N#CCc1ccc([O-])c(F)c1	83593215	169104571	/nfs/dbraw/zinc/10/45/71/169104571.db2.gz	KDOQDQZZPXJVLY-UHFFFAOYSA-N	-1	3	151.140	1.597	50	30		ADEAHM
N#CCc1nc(-c2ccccc2)n[n-]1	4343290	169104734	/nfs/dbraw/zinc/10/47/34/169104734.db2.gz	DDXUUSTVPHVENY-UHFFFAOYSA-N	-1	3	184.202	1.538	50	30	in-vitro	ADEAHM
N#CCc1n[n-]c(-c2ccccc2)n1	4343290	169104735	/nfs/dbraw/zinc/10/47/35/169104735.db2.gz	DDXUUSTVPHVENY-UHFFFAOYSA-N	-1	3	184.202	1.538	50	30	in-vitro	ADEAHM
N#CCc1nnc(-c2ccccc2)[n-]1	4343290	169104736	/nfs/dbraw/zinc/10/47/36/169104736.db2.gz	DDXUUSTVPHVENY-UHFFFAOYSA-N	-1	3	184.202	1.538	50	30	in-vitro	ADEAHM
N#C[C@H]1CC(c2ccc([O-])cc2)=NO1	1425867	169111295	/nfs/dbraw/zinc/11/12/95/169111295.db2.gz	MOXGVFSXCKCHIF-SECBINFHSA-N	-1	3	188.186	1.409	50	30		ADEAHM
N#Cc1[n-]nc2cccc([N+](=O)[O-])c12	82048512	169114080	/nfs/dbraw/zinc/11/40/80/169114080.db2.gz	HZHFZCRAUODOEG-UHFFFAOYSA-N	-1	3	188.146	1.343	50	30	in-vitro	ADEAHM
N#Cc1n[n-]c2cccc([N+](=O)[O-])c12	82048512	169114082	/nfs/dbraw/zinc/11/40/82/169114082.db2.gz	HZHFZCRAUODOEG-UHFFFAOYSA-N	-1	3	188.146	1.343	50	30	in-vitro	ADEAHM
N#Cc1c(Cl)ccc(N)c1[O-]	91305983	169114487	/nfs/dbraw/zinc/11/44/87/169114487.db2.gz	WGSIASJJWGOPDS-UHFFFAOYSA-N	-1	3	168.583	1.499	50	30		ADEAHM
N#Cc1[n-]nc2cc([N+](=O)[O-])ccc12	89195931	169114628	/nfs/dbraw/zinc/11/46/28/169114628.db2.gz	KWKRGSHECGSWLO-UHFFFAOYSA-N	-1	3	188.146	1.343	50	30		ADEAHM
N#Cc1n[n-]c2cc([N+](=O)[O-])ccc12	89195931	169114629	/nfs/dbraw/zinc/11/46/29/169114629.db2.gz	KWKRGSHECGSWLO-UHFFFAOYSA-N	-1	3	188.146	1.343	50	30		ADEAHM
N#Cc1c[n-]c2sccc2c1=O	39216088	169115288	/nfs/dbraw/zinc/11/52/88/169115288.db2.gz	QROBHKWUYLHWHA-UHFFFAOYSA-N	-1	3	176.200	1.461	50	30		ADEAHM
N#Cc1c2c(c[n-]c1=O)CCCC2	27109620	169115580	/nfs/dbraw/zinc/11/55/80/169115580.db2.gz	IGNWFQOCRCXUJK-UHFFFAOYSA-N	-1	3	174.203	1.125	50	30	in-vitro	ADEAHM
N#Cc1c[nH]c2ccc([O-])cc12	26895398	169115873	/nfs/dbraw/zinc/11/58/73/169115873.db2.gz	CXKOJSYDMZPWIK-UHFFFAOYSA-N	-1	3	158.160	1.745	50	30		ADEAHM
N#Cc1cc([O-])ccc1Cl	63772427	169118634	/nfs/dbraw/zinc/11/86/34/169118634.db2.gz	KGPMBYRSXTTZLG-UHFFFAOYSA-N	-1	3	153.568	1.917	50	30	in-vitro	ADEAHM
N#Cc1cc([O-])ccc1F	32914668	169119050	/nfs/dbraw/zinc/11/90/50/169119050.db2.gz	HFLYBTRQFOKYHC-UHFFFAOYSA-N	-1	3	137.113	1.403	50	30	in-vitro	ADEAHM
N#Cc1ccc2occ([O-])c2c1	39136474	169123315	/nfs/dbraw/zinc/12/33/15/169123315.db2.gz	FNZPUJQGNXXSME-UHFFFAOYSA-N	-1	3	159.144	1.133	50	30		ADEAHM
N#Cc1ccc2c([O-])cccc2n1	88189769	169123497	/nfs/dbraw/zinc/12/34/97/169123497.db2.gz	PBXWFTPUPUVGHW-UHFFFAOYSA-N	-1	3	170.171	1.812	50	30		ADEAHM
N#Cc1cccc([O-])c1	388758	169124272	/nfs/dbraw/zinc/12/42/72/169124272.db2.gz	SGHBRHKBCLLVCI-UHFFFAOYSA-N	-1	3	119.123	1.264	50	30	in-vitro	ADEAHM
N#Cc1cccc2cc([O-])cnc12	199340351	169125754	/nfs/dbraw/zinc/12/57/54/169125754.db2.gz	BDIARZILFJGEDH-UHFFFAOYSA-N	-1	3	170.171	1.812	50	30		ADEAHM
N/C(=N\[O-])c1c(F)cccc1F	2547181	169132913	/nfs/dbraw/zinc/13/29/13/169132913.db2.gz	NIVIFIAMPVFPHJ-UHFFFAOYSA-N	-1	3	172.134	1.059	50	30		ADEAHM
N/C(=N\[O-])c1cc(F)c(F)cc1F	4287556	169132959	/nfs/dbraw/zinc/13/29/59/169132959.db2.gz	JWJFTTGUXZRMMI-UHFFFAOYSA-N	-1	3	190.124	1.198	50	30	in-vitro	ADEAHM
N/C(=N\[O-])c1cc(F)c(F)c(F)c1	6224168	169132974	/nfs/dbraw/zinc/13/29/74/169132974.db2.gz	XISYIMDGWUAPEU-UHFFFAOYSA-N	-1	3	190.124	1.198	50	30	in-vitro	ADEAHM
N/N=C/c1cc2ccccc2cc1[O-]	501436	169134560	/nfs/dbraw/zinc/13/45/60/169134560.db2.gz	PTQHDMHDANBFQB-NTUHNPAUSA-N	-1	3	186.214	1.838	50	30		ADEAHM
Nc1cccc(C=N[O-])c1	257355519	169296778	/nfs/dbraw/zinc/29/67/78/169296778.db2.gz	BAIFPWUZMRFFFX-UHFFFAOYSA-N	-1	3	136.154	1.077	50	30		ADEAHM
[O-]/N=C/c1ccc(O)cc1	4578804	169313590	/nfs/dbraw/zinc/31/35/90/169313590.db2.gz	LJEARAFLOCEYHX-VMPITWQZSA-N	-1	3	137.138	1.200	50	30		ADEAHM
[O-]/N=C/c1ccc(-n2cncn2)cc1	20280868	169313605	/nfs/dbraw/zinc/31/36/05/169313605.db2.gz	IXQFSTIIAGMVKE-LFYBBSHMSA-N	-1	3	188.190	1.075	50	30	in-vitro	ADEAHM
[O-]/N=C/c1ccc(/C=N/O)cc1	95470206	169313644	/nfs/dbraw/zinc/31/36/44/169313644.db2.gz	UFJKQCPYFKAUEO-NXZHAISVSA-N	-1	3	164.164	1.303	50	30		ADEAHM
[O-]/N=C/c1ccc2[nH]ccc2c1	32070881	169313658	/nfs/dbraw/zinc/31/36/58/169313658.db2.gz	HKNZDPSSEHCJLI-IZZDOVSWSA-N	-1	3	160.176	1.976	50	30		ADEAHM
[O-]/N=C/c1cnc2ccccc2n1	2582757	169313661	/nfs/dbraw/zinc/31/36/61/169313661.db2.gz	HVEUVILQUUKSFP-IZZDOVSWSA-N	-1	3	173.175	1.438	50	30		ADEAHM
[O-]/N=C/c1cccc(F)c1	4582791	169313750	/nfs/dbraw/zinc/31/37/50/169313750.db2.gz	ZFFMHBULJWGCKI-WEVVVXLNSA-N	-1	3	139.129	1.634	50	30	in-vitro	ADEAHM
[O-]/N=C1C(=N\O)/CCc2ccccc2/1	100967626	169313762	/nfs/dbraw/zinc/31/37/62/169313762.db2.gz	SEQLOHNTZITNBC-DSOJMZEYSA-N	-1	3	190.202	1.641	50	30		ADEAHM
[O-]/N=C1/CCc2ccccc21	100237436	169313816	/nfs/dbraw/zinc/31/38/16/169313816.db2.gz	ATEGUFMEFAGONB-KTKRTIGZSA-N	-1	3	147.177	1.811	50	30	in-vitro	ADEAHM
[O-]/N=C/c1ccoc1	15219920	169313830	/nfs/dbraw/zinc/31/38/30/169313830.db2.gz	QJNJBSOMPGENRN-ZZXKWVIFSA-N	-1	3	111.100	1.088	50	30	in-vitro	ADEAHM
[O-]/N=C/c1ccc(-n2cccn2)cc1	12505742	169313862	/nfs/dbraw/zinc/31/38/62/169313862.db2.gz	HKBDXDPAXSDIBA-XYOKQWHBSA-N	-1	3	187.202	1.680	50	30	in-vitro	ADEAHM
[O-]/N=C/c1cncc(F)c1	95940658	169313955	/nfs/dbraw/zinc/31/39/55/169313955.db2.gz	XUFPVTMDAAHZQP-YCRREMRBSA-N	-1	3	140.117	1.029	50	30		ADEAHM
[O-]/N=C/c1ccc2c(c1)OCCO2	100025321	169313966	/nfs/dbraw/zinc/31/39/66/169313966.db2.gz	MQTBKHWWMQAHAF-UXBLZVDNSA-N	-1	3	179.175	1.266	50	30	in-vitro	ADEAHM
[O-]/N=C1C(=N/O)\CCc2ccccc2\1	13661580	169314271	/nfs/dbraw/zinc/31/42/71/169314271.db2.gz	SEQLOHNTZITNBC-HWAYABPNSA-N	-1	3	190.202	1.641	50	30		ADEAHM
[O-]/N=C/c1cccs1	4582794	169314290	/nfs/dbraw/zinc/31/42/90/169314290.db2.gz	GASLBPLHYRZLLT-GQCTYLIASA-N	-1	3	127.168	1.556	50	30	in-vitro	ADEAHM
[O-]/N=C/c1ccc2cc[nH]c2c1	100027420	169314308	/nfs/dbraw/zinc/31/43/08/169314308.db2.gz	KSVPBLUWVAYFSN-IZZDOVSWSA-N	-1	3	160.176	1.976	50	30		ADEAHM
[O-]/N=C/c1ccccc1-n1cccn1	100126709	169314310	/nfs/dbraw/zinc/31/43/10/169314310.db2.gz	MWWOVHKZIWVRCY-XYOKQWHBSA-N	-1	3	187.202	1.680	50	30		ADEAHM
[O-]/N=C/c1cccc(-n2cccn2)c1	100126705	169314312	/nfs/dbraw/zinc/31/43/12/169314312.db2.gz	HKDKCFOJVTVDLF-XYOKQWHBSA-N	-1	3	187.202	1.680	50	30		ADEAHM
[O-]/N=C/c1cccnc1Cl	100150979	169314319	/nfs/dbraw/zinc/31/43/19/169314319.db2.gz	LBOKKAFTDCGWBJ-RUDMXATFSA-N	-1	3	156.572	1.543	50	30		ADEAHM
[O-]/N=C/c1ccc2c(c1)CCO2	168093	169314351	/nfs/dbraw/zinc/31/43/51/169314351.db2.gz	KZPPLHLNEOMCIV-UXBLZVDNSA-N	-1	3	163.176	1.430	50	30	in-vitro	ADEAHM
[O-]/N=C/c1cccc(O)c1	100010430	169314382	/nfs/dbraw/zinc/31/43/82/169314382.db2.gz	IIEZCGOWIADGFY-VMPITWQZSA-N	-1	3	137.138	1.200	50	30	in-vitro	ADEAHM
[O-]/N=C/c1ccccc1	100017610	169314468	/nfs/dbraw/zinc/31/44/68/169314468.db2.gz	VTWKXBJHBHYJBI-SOFGYWHQSA-N	-1	3	121.139	1.495	50	30	in-vitro	ADEAHM
[O-]/N=C/c1cnccc1Cl	95932885	169314471	/nfs/dbraw/zinc/31/44/71/169314471.db2.gz	MKJYDOKLIMMJDA-RUDMXATFSA-N	-1	3	156.572	1.543	50	30	in-vitro	ADEAHM
[O-]/N=C1\CCc2ccccc21	12360527	169314914	/nfs/dbraw/zinc/31/49/14/169314914.db2.gz	ATEGUFMEFAGONB-MDZDMXLPSA-N	-1	3	147.177	1.811	50	30		ADEAHM
[O-]/N=C\c1ccc2c(c1)OCCO2	11954272	169315632	/nfs/dbraw/zinc/31/56/32/169315632.db2.gz	MQTBKHWWMQAHAF-POHAHGRESA-N	-1	3	179.175	1.266	50	30		ADEAHM
O=C(C/C=N\[O-])Nc1ccccc1	11536010	169316166	/nfs/dbraw/zinc/31/61/66/169316166.db2.gz	KWMPENLNKRBVDP-YFHOEESVSA-N	-1	3	178.191	1.475	50	30		ADEAHM
O=C(CCC1CCCCC1)N[O-]	3937830	169318178	/nfs/dbraw/zinc/31/81/78/169318178.db2.gz	QUWOBGFJSZIJBK-UHFFFAOYSA-N	-1	3	171.240	1.852	50	30	in-vitro	ADEAHM
O=C(CCCc1ccccc1)N[O-]	4962622	169318687	/nfs/dbraw/zinc/31/86/87/169318687.db2.gz	UPHXPXYRKPCXHK-UHFFFAOYSA-N	-1	3	179.219	1.515	50	30	in-vivo	ADEAHM
O=C(Cc1ccc(Cl)cc1)N[O-]	19481802	169322743	/nfs/dbraw/zinc/32/27/43/169322743.db2.gz	JESDONMAEVRHPJ-UHFFFAOYSA-N	-1	3	185.610	1.388	50	30	in-vitro	ADEAHM
O=C(Cc1ccccc1Cl)N[O-]	19503651	169323327	/nfs/dbraw/zinc/32/33/27/169323327.db2.gz	TYKWNWMLKNCDRI-UHFFFAOYSA-N	-1	3	185.610	1.388	50	30	in-vitro	ADEAHM
O=C(N[O-])C12CCCC(CCC1)C2	136260	169329673	/nfs/dbraw/zinc/32/96/73/169329673.db2.gz	SYGQFNJAPFGWCF-UHFFFAOYSA-N	-1	3	183.251	1.852	50	30		ADEAHM
O=C(N[O-])C12CC3CC(CC(C3)C1)C2	85554	169330184	/nfs/dbraw/zinc/33/01/84/169330184.db2.gz	AQEGTMVLCRSXRH-UHFFFAOYSA-N	-1	3	195.262	1.708	50	30		ADEAHM
O=C([N-]O)c1c(F)cccc1Cl	19484572	169331102	/nfs/dbraw/zinc/33/11/02/169331102.db2.gz	PAKIOYAFKPVVRT-UHFFFAOYSA-N	-1	3	189.573	1.598	50	30		ADEAHM
O=C(N[O-])c1ccc2ccccc2n1	500969	169331463	/nfs/dbraw/zinc/33/14/63/169331463.db2.gz	RLBGLCXAYWCPDM-UHFFFAOYSA-N	-1	3	188.186	1.354	50	30	in-vitro	ADEAHM
O=C([N-]O)c1c(F)cccc1F	6235047	169331628	/nfs/dbraw/zinc/33/16/28/169331628.db2.gz	WCWZJXDUFYFNAT-UHFFFAOYSA-N	-1	3	173.118	1.084	50	30		ADEAHM
O=C1/C(=N\[O-])Cc2cc(F)ccc21	71289229	169365939	/nfs/dbraw/zinc/36/59/39/169365939.db2.gz	YROMJMAABBSDLY-FLIBITNWSA-N	-1	3	179.150	1.395	50	30		ADEAHM
O=C1/C(=N/[O-])Cc2cc(F)ccc21	100929983	169365979	/nfs/dbraw/zinc/36/59/79/169365979.db2.gz	YROMJMAABBSDLY-DHZHZOJOSA-N	-1	3	179.150	1.395	50	30		ADEAHM
O=C1C=CC(=O)c2c(O)ccc([O-])c21	901191	169366482	/nfs/dbraw/zinc/36/64/82/169366482.db2.gz	RQNVIKXOOKXAJQ-UHFFFAOYSA-N	-1	3	190.154	1.033	50	30	biogenic,in-vivo	ADEAHM
O=C1C=CC(=O)c2c([O-])cccc21	526257	169366947	/nfs/dbraw/zinc/36/69/47/169366947.db2.gz	KQPYUDDGWXQXHS-UHFFFAOYSA-N	-1	3	174.155	1.327	50	30	endogenous,investigational	ADEAHM
[O-]c1csc(NN=C2CCCC2)n1	13571502	169379066	/nfs/dbraw/zinc/37/90/66/169379066.db2.gz	JNYICZVILLPPLR-UHFFFAOYSA-N	-1	3	197.263	1.135	50	30		ADEAHM
O=C1Cc2ccc(Cl)cc2N1[O-]	34540810	169383920	/nfs/dbraw/zinc/38/39/20/169383920.db2.gz	IBPAUXVTZCBJKX-UHFFFAOYSA-N	-1	3	183.594	1.618	50	30		ADEAHM
O=CC(=C[O-])c1ccnc2ccccc12	100000522	169395752	/nfs/dbraw/zinc/39/57/52/169395752.db2.gz	MSOVDGWTDZNQGX-UHFFFAOYSA-N	-1	3	199.209	1.716	50	30		ADEAHM
O=CC(=C[O-])c1nc2ccccc2[nH]1	100177065	169396103	/nfs/dbraw/zinc/39/61/03/169396103.db2.gz	QGYYFDCJOLNJTI-UHFFFAOYSA-N	-1	3	188.186	1.044	50	30	in-vitro	ADEAHM
O=CC(=C[O-])c1ccc2ccccc2n1	100000518	169396134	/nfs/dbraw/zinc/39/61/34/169396134.db2.gz	BGCDOBZPKOBWHE-UHFFFAOYSA-N	-1	3	199.209	1.716	50	30	in-vitro	ADEAHM
O=CC(=C[O-])c1ccccc1	100000508	169396143	/nfs/dbraw/zinc/39/61/43/169396143.db2.gz	PGTSKBVCLZBQFK-UHFFFAOYSA-N	-1	3	148.161	1.168	50	30	in-vitro	ADEAHM
[O-]N=Cc1ccc2c(c1)OCCO2	242554639	169441749	/nfs/dbraw/zinc/44/17/49/169441749.db2.gz	MQTBKHWWMQAHAF-UHFFFAOYSA-N	-1	3	179.175	1.266	50	30		ADEAHM
N#Cc1cccc2ncc([O-])cc12	139400794	343994368	/nfs/dbraw/zinc/99/43/68/343994368.db2.gz	BMFXRNKKJGBMEH-UHFFFAOYSA-N	-1	3	170.171	1.812	50	30		ADEAHM
CC(=O)/C=C/c1ccccc1[O-]	2028945	171004448	/nfs/dbraw/zinc/00/44/48/171004448.db2.gz	OIKUPYQBJLSNAS-VOTSOKGWSA-N	-1	3	162.188	1.994	50	30	biogenic	ADEAHM
N#CC(C#N)=N[N-]c1ccccc1F	2168607	171004881	/nfs/dbraw/zinc/00/48/81/171004881.db2.gz	SDNFYXHVPYJZNC-UHFFFAOYSA-N	-1	3	188.165	1.641	50	30		ADEAHM
N#CC=C([O-])c1cccc([N+](=O)[O-])c1	2539749	171006945	/nfs/dbraw/zinc/00/69/45/171006945.db2.gz	OTZUXMACTFIJAZ-UHFFFAOYSA-N	-1	3	190.158	1.691	50	30	in-vitro	ADEAHM
N#Cc1nc2ccc([O-])cc2s1	2565191	171007362	/nfs/dbraw/zinc/00/73/62/171007362.db2.gz	SQAVNBZDECKYOT-UHFFFAOYSA-N	-1	3	176.200	1.874	50	30	in-vitro	ADEAHM
N#CC=C([O-])c1ccc(F)cc1	2566993	171007649	/nfs/dbraw/zinc/00/76/49/171007649.db2.gz	LOJBBLDAJBJVBZ-UHFFFAOYSA-N	-1	3	163.151	1.922	50	30	in-vitro	ADEAHM
COc1ccc([O-])c(C#N)c1	2581331	171007824	/nfs/dbraw/zinc/00/78/24/171007824.db2.gz	ZFKRGDMEHBTPFN-UHFFFAOYSA-N	-1	3	149.149	1.272	50	30	in-vitro	ADEAHM
N#CC=C([O-])c1ccccc1F	2579797	171008150	/nfs/dbraw/zinc/00/81/50/171008150.db2.gz	WNDLOBWBYQHDQY-UHFFFAOYSA-N	-1	3	163.151	1.922	50	30	in-vitro	ADEAHM
N#CC=C([O-])c1cccc(F)c1	2579774	171008182	/nfs/dbraw/zinc/00/81/82/171008182.db2.gz	UNGFCWRGMBVFAS-UHFFFAOYSA-N	-1	3	163.151	1.922	50	30	in-vitro	ADEAHM
Cc1ccc(C#N)c([O-])c1	2581337	171008235	/nfs/dbraw/zinc/00/82/35/171008235.db2.gz	WAFLXCCXXVMUKI-UHFFFAOYSA-N	-1	3	133.150	1.572	50	30	in-vitro	ADEAHM
O=C1C=C([O-])CCC1	3860300	171010029	/nfs/dbraw/zinc/01/00/29/171010029.db2.gz	FXYSLMWUJOJBBA-UHFFFAOYSA-N	-1	3	112.128	1.181	50	30		ADEAHM
N/C(=N/[O-])c1ccc(F)cc1F	4365212	171012685	/nfs/dbraw/zinc/01/26/85/171012685.db2.gz	WFNFKOIWDXLTJB-UHFFFAOYSA-N	-1	3	172.134	1.059	50	30	in-vitro	ADEAHM
[O-]/N=C(/O)c1ccccc1	4701351	171014097	/nfs/dbraw/zinc/01/40/97/171014097.db2.gz	VDEUYMSGMPQMIK-UHFFFAOYSA-N	-1	3	137.138	1.380	50	30	in-vivo	ADEAHM
N/C(=N/[O-])c1cccc(F)c1F	6234852	171020047	/nfs/dbraw/zinc/02/00/47/171020047.db2.gz	IZZMBAKXUPIVQG-UHFFFAOYSA-N	-1	3	172.134	1.059	50	30		ADEAHM
N/C(=N/[O-])c1cc(F)ccc1F	6453252	171020733	/nfs/dbraw/zinc/02/07/33/171020733.db2.gz	UGBWDGSJHXFWJE-UHFFFAOYSA-N	-1	3	172.134	1.059	50	30		ADEAHM
N#CC=C([O-])c1cccnc1	8729871	171021947	/nfs/dbraw/zinc/02/19/47/171021947.db2.gz	MDNYQXMCDAKSIW-UHFFFAOYSA-N	-1	3	146.149	1.178	50	30	in-vitro	ADEAHM
N/C(=N/[O-])c1ccc(Cl)cc1	12369940	171025239	/nfs/dbraw/zinc/02/52/39/171025239.db2.gz	QBGONPQFBDUVPG-UHFFFAOYSA-N	-1	3	170.599	1.435	50	30		ADEAHM
N#CC=C([O-])c1ccc2c(c1)OCO2	12394487	171025509	/nfs/dbraw/zinc/02/55/09/171025509.db2.gz	WSZFLWZOMWQGPD-UHFFFAOYSA-N	-1	3	189.170	1.512	50	30	in-vitro	ADEAHM
N#CC=C([O-])c1ccc(C#N)cc1	12957398	171026816	/nfs/dbraw/zinc/02/68/16/171026816.db2.gz	HFABIHFBLNTOOW-UHFFFAOYSA-N	-1	3	170.171	1.655	50	30		ADEAHM
CC(=O)Nc1ccc(/C=N/[O-])cc1	18217669	171032645	/nfs/dbraw/zinc/03/26/45/171032645.db2.gz	SZGJLXKFWSTIKP-UXBLZVDNSA-N	-1	3	178.191	1.453	50	30	in-vitro	ADEAHM
N#Cc1c2[nH]cccc-2[n-]c1=O	18202450	171032705	/nfs/dbraw/zinc/03/27/05/171032705.db2.gz	METOCGOPVSIXJX-UHFFFAOYSA-N	-1	3	159.148	1.140	50	30		ADEAHM
Cc1ccccc1CC(=O)N[O-]	19425459	171034498	/nfs/dbraw/zinc/03/44/98/171034498.db2.gz	LHZYGVQTVOOQJB-UHFFFAOYSA-N	-1	3	165.192	1.043	50	30		ADEAHM
CC(=O)Nc1cccc(/C(C)=N/[O-])c1	19809059	171035662	/nfs/dbraw/zinc/03/56/62/171035662.db2.gz	ZZCYPMNOIVNFHS-KPKJPENVSA-N	-1	3	192.218	1.843	50	30	in-vitro	ADEAHM
Cc1ccc(C#N)cc1[O-]	22114923	171041981	/nfs/dbraw/zinc/04/19/81/171041981.db2.gz	UXNPMDKLHYMKBZ-UHFFFAOYSA-N	-1	3	133.150	1.572	50	30	in-vitro	ADEAHM
N#CC=C([O-])c1ccncc1	33414753	171051778	/nfs/dbraw/zinc/05/17/78/171051778.db2.gz	PPBAZOANEQPCKG-UHFFFAOYSA-N	-1	3	146.149	1.178	50	30	in-vitro	ADEAHM
N#Cc1n[n-]c2ccc([N+](=O)[O-])cc12	79478730	171080794	/nfs/dbraw/zinc/08/07/94/171080794.db2.gz	WXTZAAHDBOKXDI-UHFFFAOYSA-N	-1	3	188.146	1.343	50	30	in-vitro	ADEAHM
N#CC=C([O-])c1ccc(Cl)nc1	44563830	171090719	/nfs/dbraw/zinc/09/07/19/171090719.db2.gz	MYDXNTWVXGABPR-UHFFFAOYSA-N	-1	3	180.594	1.831	50	30		ADEAHM
N#CCCNC(=O)c1ccc([O-])cc1	54156735	171098566	/nfs/dbraw/zinc/09/85/66/171098566.db2.gz	AKQMWBVMAPIGSL-UHFFFAOYSA-N	-1	3	190.202	1.036	50	30		ADEAHM
COc1ccc([O-])cc1C#N	95722397	171137595	/nfs/dbraw/zinc/13/75/95/171137595.db2.gz	DELKLBKHSGNEJN-UHFFFAOYSA-N	-1	3	149.149	1.272	50	30	in-vitro	ADEAHM
CCCCCCCC(=O)N[O-]	95740180	171138594	/nfs/dbraw/zinc/13/85/94/171138594.db2.gz	RGUVUPQQFXCJFC-UHFFFAOYSA-N	-1	3	159.229	1.852	50	30	in-vitro	ADEAHM
N#Cc1ncc(Br)[n-]1	95830121	171139912	/nfs/dbraw/zinc/13/99/12/171139912.db2.gz	DXZFZIQXGDJVCL-UHFFFAOYSA-N	-1	3	171.985	1.044	50	30	in-vitro	ADEAHM
N#Cc1nc(Br)c[n-]1	95830121	171139913	/nfs/dbraw/zinc/13/99/13/171139913.db2.gz	DXZFZIQXGDJVCL-UHFFFAOYSA-N	-1	3	171.985	1.044	50	30	in-vitro	ADEAHM
CC(=O)C=C([O-])C(F)(F)F	100027516	171143413	/nfs/dbraw/zinc/14/34/13/171143413.db2.gz	HZWABPCDJWBJSC-RQOWECAXSA-N	-1	3	154.087	1.580	50	30		ADEAHM
CC(=O)Nc1ccc(/C(C)=N\[O-])cc1	100469267	171144856	/nfs/dbraw/zinc/14/48/56/171144856.db2.gz	BAOCUIANZAYIPH-GHXNOFRVSA-N	-1	3	192.218	1.843	50	30		ADEAHM
Cc1ccccc1C(C=O)=C[O-]	104464858	171148056	/nfs/dbraw/zinc/14/80/56/171148056.db2.gz	CBVRRABIGUKDLX-UHFFFAOYSA-N	-1	3	162.188	1.476	50	30		ADEAHM
CC(=O)Nc1ccc(/C(C)=N/[O-])cc1	12679679	171166634	/nfs/dbraw/zinc/16/66/34/171166634.db2.gz	BAOCUIANZAYIPH-KPKJPENVSA-N	-1	3	192.218	1.843	50	30	in-vitro	ADEAHM
N#Cc1ccc(OC(F)F)c([O-])c1	238727753	171186704	/nfs/dbraw/zinc/18/67/04/171186704.db2.gz	ZREGIZMEBAIGDC-UHFFFAOYSA-N	-1	3	185.129	1.865	50	30	in-vitro	ADEAHM
N#Cc1n[n-]c2ccnc(Cl)c12	261507606	171188457	/nfs/dbraw/zinc/18/84/57/171188457.db2.gz	KEBCIBPEOZSYQL-UHFFFAOYSA-N	-1	3	178.582	1.483	50	30		ADEAHM
N#Cc1[n-]nc2ccnc(Cl)c12	261507606	171188459	/nfs/dbraw/zinc/18/84/59/171188459.db2.gz	KEBCIBPEOZSYQL-UHFFFAOYSA-N	-1	3	178.582	1.483	50	30		ADEAHM
N#Cc1nnc2cc[n-]c(Cl)c1-2	261507606	171188461	/nfs/dbraw/zinc/18/84/61/171188461.db2.gz	KEBCIBPEOZSYQL-UHFFFAOYSA-N	-1	3	178.582	1.483	50	30		ADEAHM
CCCCCCC(=O)N[O-]	5420156	171197556	/nfs/dbraw/zinc/19/75/56/171197556.db2.gz	QLMPWDWLVIWORW-UHFFFAOYSA-N	-1	3	145.202	1.462	50	30		ADEAHM
CC(=O)C=C([O-])C(F)(F)F	100027513	171197814	/nfs/dbraw/zinc/19/78/14/171197814.db2.gz	HZWABPCDJWBJSC-DUXPYHPUSA-N	-1	3	154.087	1.580	50	30	in-vitro	ADEAHM
N#Cc1ccccc1[O-]	388252	171206645	/nfs/dbraw/zinc/20/66/45/171206645.db2.gz	CHZCERSEMVWNHL-UHFFFAOYSA-N	-1	3	119.123	1.264	50	30	in-vitro	ADEAHM
N#Cc1nc2cc([O-])ccc2s1	45238079	171218415	/nfs/dbraw/zinc/21/84/15/171218415.db2.gz	DTXINWSDUBHXMK-UHFFFAOYSA-N	-1	3	176.200	1.874	50	30	in-vitro	ADEAHM
COC(=O)C(=C[O-])c1ccc(F)cc1	201215751	344364812	/nfs/dbraw/zinc/36/48/12/344364812.db2.gz	UZIDYJSZESLKIT-SECBINFHSA-N	-1	3	196.177	1.281	50	30		ADEAHM
CCOc1cc(C=N[O-])ccc1O	252369908	344894636	/nfs/dbraw/zinc/89/46/36/344894636.db2.gz	AZAMLLOELYKGDG-UHFFFAOYSA-N	-1	3	181.191	1.599	50	30		ADEAHM
O=c1[nH]c2ccccc2cc1/C=N/[O-]	3445915	351318096	/nfs/dbraw/zinc/31/80/96/351318096.db2.gz	NEVZQDWMLBBTEW-IZZDOVSWSA-N	-1	3	188.186	1.336	50	30		ADEAHM
COc1ccc(C=N[O-])cc1O	252364628	325635310	/nfs/dbraw/zinc/63/53/10/325635310.db2.gz	OFECAPSGCJMTFT-UHFFFAOYSA-N	-1	3	167.164	1.209	50	30		ADEAHM
CC1=CC(=O)c2c([O-])cccc2C1=O	58187	342925430	/nfs/dbraw/zinc/92/54/30/342925430.db2.gz	VCMMXZQDRFWYSE-UHFFFAOYSA-N	-1	3	188.182	1.718	50	30	biogenic,in-vivo	ADEAHM
N#CC=C([O-])c1ccccc1	74119	342926067	/nfs/dbraw/zinc/92/60/67/342926067.db2.gz	ZJRCIQAMTAINCB-UHFFFAOYSA-N	-1	3	145.161	1.783	50	30	in-vitro	ADEAHM
N#CC=C([O-])c1ccsc1	108546	342926821	/nfs/dbraw/zinc/92/68/21/342926821.db2.gz	IWPZODDPZNLDAM-UHFFFAOYSA-N	-1	3	151.190	1.844	50	30	in-vitro	ADEAHM
N#Cc1ccc2cccc([O-])c2n1	156915	342929339	/nfs/dbraw/zinc/92/93/39/342929339.db2.gz	KUQKKIBQVSFDHX-UHFFFAOYSA-N	-1	3	170.171	1.812	50	30	in-vitro	ADEAHM
Cc1cc([O-])cc(C)c1C#N	162654	342930091	/nfs/dbraw/zinc/93/00/91/342930091.db2.gz	KZEJTKHRBQWACL-UHFFFAOYSA-N	-1	3	147.177	1.881	50	30	in-vitro	ADEAHM
Cc1ccc(/C=N\[O-])o1	169291	342930849	/nfs/dbraw/zinc/93/08/49/342930849.db2.gz	VJBRLHBYLMMWER-DAXSKMNVSA-N	-1	3	125.127	1.396	50	30		ADEAHM
CC1(C)Nc2ccccc2C(=O)N1[O-]	196129	342931597	/nfs/dbraw/zinc/93/15/97/342931597.db2.gz	BWBLXIQMQNYKRY-UHFFFAOYSA-N	-1	3	192.218	1.680	50	30		ADEAHM
N#Cc1nc2ccccc2[n-]1	374942	342935181	/nfs/dbraw/zinc/93/51/81/342935181.db2.gz	VEKMJKMSTPFHQD-UHFFFAOYSA-N	-1	3	143.149	1.435	50	30	in-vitro	ADEAHM
N#C[C@@H]1CC(c2ccc([O-])cc2)=NO1	1425868	342945305	/nfs/dbraw/zinc/94/53/05/342945305.db2.gz	MOXGVFSXCKCHIF-VIFPVBQESA-N	-1	3	188.186	1.409	50	30		ADEAHM
Cc1cc(C)n(C([O-])=CC#N)n1	2510150	342973446	/nfs/dbraw/zinc/97/34/46/342973446.db2.gz	DDWZYWSLHBDVGR-UHFFFAOYSA-N	-1	3	163.180	1.054	50	30		ADEAHM
Cc1cccc([O-])c1C#N	2581336	342978803	/nfs/dbraw/zinc/97/88/03/342978803.db2.gz	YQVKRULJRQDXJA-UHFFFAOYSA-N	-1	3	133.150	1.572	50	30	in-vitro	ADEAHM
Cc1c([O-])cccc1C#N	2583411	342979105	/nfs/dbraw/zinc/97/91/05/342979105.db2.gz	BQAMEYNBQIHQPO-UHFFFAOYSA-N	-1	3	133.150	1.572	50	30	in-vitro	ADEAHM
CCCCc1nc(C#N)c(C#N)[n-]1	4002665	342986673	/nfs/dbraw/zinc/98/66/73/342986673.db2.gz	OUWKJJQNRUVCPN-UHFFFAOYSA-N	-1	3	174.207	1.496	50	30	in-vitro	ADEAHM
CCc1c(C)nn(C([O-])=CC#N)c1C	4060764	342986979	/nfs/dbraw/zinc/98/69/79/342986979.db2.gz	CXSHJAKATNVMKG-UHFFFAOYSA-N	-1	3	191.234	1.616	50	30		ADEAHM
CN=C([S-])NN=Cc1ccco1	4483071	342991760	/nfs/dbraw/zinc/99/17/60/342991760.db2.gz	HYXWOVSEEKCMOC-UITAMQMPSA-N	-1	3	183.236	1.119	50	30		ADEAHM
CN([O-])C(=O)c1ccc([N+](=O)[O-])cc1	4760390	342994888	/nfs/dbraw/zinc/99/48/88/342994888.db2.gz	ZNDZIKKLULYHLG-UHFFFAOYSA-N	-1	3	196.162	1.056	50	30		ADEAHM
C[C@H]1C[C@H](C)C([O-])=CC1=O	5276228	343000378	/nfs/dbraw/zinc/00/03/78/343000378.db2.gz	SIUHPTJLGFASDY-WDSKDSINSA-N	-1	3	140.182	1.673	50	30		ADEAHM
CCCCCC(=O)N[O-]	5298749	343000830	/nfs/dbraw/zinc/00/08/30/343000830.db2.gz	FWPKDESKJMMUSR-UHFFFAOYSA-N	-1	3	131.175	1.072	50	30		ADEAHM
CCCC(CCC)C(=O)N[O-]	5298743	343000836	/nfs/dbraw/zinc/00/08/36/343000836.db2.gz	ROJGIRXXBBBMPL-UHFFFAOYSA-N	-1	3	159.229	1.708	50	30		ADEAHM
Cc1cc2c([nH]1)C=CC(=N/[O-])/C2=N\O	5362559	343001566	/nfs/dbraw/zinc/00/15/66/343001566.db2.gz	WSWIXIKKOATKGC-QAHSQZNUSA-N	-1	3	191.190	1.358	50	30		ADEAHM
Cc1cc2c([nH]1)C=CC(=N/O)/C2=N\[O-]	5362559	343001568	/nfs/dbraw/zinc/00/15/68/343001568.db2.gz	WSWIXIKKOATKGC-QAHSQZNUSA-N	-1	3	191.190	1.358	50	30		ADEAHM
Cc1cc(/C=N/[O-])oc1C	5680928	343006597	/nfs/dbraw/zinc/00/65/97/343006597.db2.gz	WOVDGQFOMRLKIA-XBXARRHUSA-N	-1	3	139.154	1.705	50	30		ADEAHM
Cc1[n-]c(=O)c(C#N)c2c1CCCC2	8686093	343019528	/nfs/dbraw/zinc/01/95/28/343019528.db2.gz	UELWLLSJFNZKKZ-UHFFFAOYSA-N	-1	3	188.230	1.434	50	30	aggregator,in-vitro	ADEAHM
CC/C(=N\[O-])c1ccc(O)cc1	12138671	343028478	/nfs/dbraw/zinc/02/84/78/343028478.db2.gz	PKYVORCYLUSKQL-MDZDMXLPSA-N	-1	3	165.192	1.981	50	30		ADEAHM
CC1=CC(=N[O-])C=C(C)C1=O	12359984	343029335	/nfs/dbraw/zinc/02/93/35/343029335.db2.gz	NLDXMJRLYQBXQS-UHFFFAOYSA-N	-1	3	151.165	1.292	50	30	in-vitro	ADEAHM
CCn1ccc(/C(C)=N/[O-])n1	12398969	343030587	/nfs/dbraw/zinc/03/05/87/343030587.db2.gz	HBGQPRHSTOKDGN-RMKNXTFCSA-N	-1	3	153.185	1.101	50	30		ADEAHM
C[C@]1(/C=N/[O-])CS/C(=N/O)S1	12484136	343031403	/nfs/dbraw/zinc/03/14/03/343031403.db2.gz	FZXAUQGVQWPGAR-VEXRJQIESA-N	-1	3	192.265	1.430	50	30		ADEAHM
CCc1nc(C)c(C#N)c(=S)[n-]1	12821426	343032517	/nfs/dbraw/zinc/03/25/17/343032517.db2.gz	GKZBRAZJUTVSGT-UHFFFAOYSA-N	-1	3	179.248	1.508	50	30	in-vitro	ADEAHM
Cc1nc(C)c(C#N)c(=S)[n-]1	14163157	343038162	/nfs/dbraw/zinc/03/81/62/343038162.db2.gz	YAXNUNPVFSHBEQ-UHFFFAOYSA-N	-1	3	165.221	1.254	50	30	in-vitro	ADEAHM
Cc1cccc(C#N)c1[O-]	14488783	343038641	/nfs/dbraw/zinc/03/86/41/343038641.db2.gz	LTJBGZJJPIHUIB-UHFFFAOYSA-N	-1	3	133.150	1.572	50	30	in-vitro	ADEAHM
Cc1cc(C#N)c(C)cc1[O-]	14989285	343040970	/nfs/dbraw/zinc/04/09/70/343040970.db2.gz	DGCLRFNSBZRROX-UHFFFAOYSA-N	-1	3	147.177	1.881	50	30	in-vitro	ADEAHM
Cc1cccc(OCCC(=O)N[O-])c1	19504549	343056514	/nfs/dbraw/zinc/05/65/14/343056514.db2.gz	GMIBUONZOFCIDT-UHFFFAOYSA-N	-1	3	195.218	1.269	50	30	in-vitro	ADEAHM
Cc1c2c([n-]c(=O)c1C#N)CCC2	26439337	343087955	/nfs/dbraw/zinc/08/79/55/343087955.db2.gz	REWNZVJWNBXHLS-UHFFFAOYSA-N	-1	3	174.203	1.044	50	30		ADEAHM
Cc1ccc(CC(=O)N[O-])cc1	36382877	343144969	/nfs/dbraw/zinc/14/49/69/343144969.db2.gz	QTKHIUNOPRTAMQ-UHFFFAOYSA-N	-1	3	165.192	1.043	50	30	in-vitro	ADEAHM
CC(C#N)=C([O-])c1cccnc1	36931529	343154962	/nfs/dbraw/zinc/15/49/62/343154962.db2.gz	LKDLFENREDXOBV-SSDOTTSWSA-N	-1	3	160.176	1.424	50	30	in-vitro	ADEAHM
Cc1cc(C#N)ccc1[O-]	37733063	343176557	/nfs/dbraw/zinc/17/65/57/343176557.db2.gz	WTTADDGUHFYGEH-UHFFFAOYSA-N	-1	3	133.150	1.572	50	30		ADEAHM
Cc1c([O-])ccc(C#N)c1C	39059033	343195228	/nfs/dbraw/zinc/19/52/28/343195228.db2.gz	LUOBVTFFWKJVTN-UHFFFAOYSA-N	-1	3	147.177	1.881	50	30	in-vitro	ADEAHM
Cc1ccc([O-])c(C#N)c1	39252569	343208315	/nfs/dbraw/zinc/20/83/15/343208315.db2.gz	LYYIARFORSMUAT-UHFFFAOYSA-N	-1	3	133.150	1.572	50	30	in-vitro	ADEAHM
Cc1cc(/C=N/[O-])ccc1F	61940236	343368192	/nfs/dbraw/zinc/36/81/92/343368192.db2.gz	LNCVAJPROYZHPO-BJMVGYQFSA-N	-1	3	153.156	1.942	50	30		ADEAHM
Cc1c([O-])ccc(C#N)c1N	75538128	343577170	/nfs/dbraw/zinc/57/71/70/343577170.db2.gz	NTRYGFSYGXKOSE-UHFFFAOYSA-N	-1	3	148.165	1.155	50	30		ADEAHM
Cc1cc(C)c(C#N)c([O-])c1	75537911	343577216	/nfs/dbraw/zinc/57/72/16/343577216.db2.gz	YYBMNJCHYLBTSB-UHFFFAOYSA-N	-1	3	147.177	1.881	50	30		ADEAHM
Cc1cc([O-])cc(C#N)c1	81990580	343594647	/nfs/dbraw/zinc/59/46/47/343594647.db2.gz	OATUMQZBLZQKBX-UHFFFAOYSA-N	-1	3	133.150	1.572	50	30	in-vitro	ADEAHM
C[C@H]1C[C@@H](C)C([O-])=CC1=O	95626657	343684495	/nfs/dbraw/zinc/68/44/95/343684495.db2.gz	SIUHPTJLGFASDY-NTSWFWBYSA-N	-1	3	140.182	1.673	50	30		ADEAHM
C[C@H]1C[C@@H](C)C(=O)C=C1[O-]	95626657	343684496	/nfs/dbraw/zinc/68/44/96/343684496.db2.gz	SIUHPTJLGFASDY-NTSWFWBYSA-N	-1	3	140.182	1.673	50	30		ADEAHM
CCc1cc(C#N)ccc1[O-]	95711062	343685945	/nfs/dbraw/zinc/68/59/45/343685945.db2.gz	WOGUHLJHWBRZST-UHFFFAOYSA-N	-1	3	147.177	1.826	50	30	in-vitro	ADEAHM
Cc1nc2c(s1)/C(=N/[O-])CCC2	96319603	343695839	/nfs/dbraw/zinc/69/58/39/343695839.db2.gz	MJPSCVJRLYCMOA-JXMROGBWSA-N	-1	3	182.248	1.966	50	30		ADEAHM
Cc1cccc(C(C=O)=C[O-])c1	100000537	343707474	/nfs/dbraw/zinc/70/74/74/343707474.db2.gz	XELVNYQHLUBJGP-UHFFFAOYSA-N	-1	3	162.188	1.476	50	30	in-vitro	ADEAHM
Cc1ccc(C(C=O)=C[O-])cc1	100000512	343707568	/nfs/dbraw/zinc/70/75/68/343707568.db2.gz	TXQHUJPDCFREEC-UHFFFAOYSA-N	-1	3	162.188	1.476	50	30	in-vitro	ADEAHM
Cc1cnc(Cl)c(/C=N/[O-])c1	100002359	343707901	/nfs/dbraw/zinc/70/79/01/343707901.db2.gz	MGXHHVLUUMAQPZ-ONNFQVAWSA-N	-1	3	170.599	1.852	50	30	in-vitro	ADEAHM
CC1=C([O-])CCC1=O	100040574	343709587	/nfs/dbraw/zinc/70/95/87/343709587.db2.gz	MAIUFLILEAIYBX-UHFFFAOYSA-N	-1	3	112.128	1.181	50	30		ADEAHM
CC1=CC(=O)C(C(C)C)=C/C1=N\[O-]	100459574	343717065	/nfs/dbraw/zinc/71/70/65/343717065.db2.gz	LFDOSYRMCCGDBT-PKNBQFBNSA-N	-1	3	179.219	1.928	50	30	in-vitro	ADEAHM
O=C(C=C([O-])C(F)F)C1CC1	100496945	343717994	/nfs/dbraw/zinc/71/79/94/343717994.db2.gz	GUSVQGCUEHYMQZ-ZZXKWVIFSA-N	-1	3	162.135	1.673	50	30		ADEAHM
O=C(C=C([O-])C1CC1)C(F)F	100496945	343717995	/nfs/dbraw/zinc/71/79/95/343717995.db2.gz	GUSVQGCUEHYMQZ-ZZXKWVIFSA-N	-1	3	162.135	1.673	50	30		ADEAHM
CC/C(=N\[O-])c1ccc(O)c(OC)c1	100516457	343718423	/nfs/dbraw/zinc/71/84/23/343718423.db2.gz	NUXKXNFSANJLNY-DHZHZOJOSA-N	-1	3	195.218	1.989	50	30		ADEAHM
CC(=O)Nc1cccc(/C(C)=N\[O-])c1	100567520	343719008	/nfs/dbraw/zinc/71/90/08/343719008.db2.gz	ZZCYPMNOIVNFHS-GHXNOFRVSA-N	-1	3	192.218	1.843	50	30		ADEAHM
Cc1cc2c([nH]1)C=CC(=N\[O-])/C2=N/O	101363247	343723576	/nfs/dbraw/zinc/72/35/76/343723576.db2.gz	WSWIXIKKOATKGC-HZOWPXDZSA-N	-1	3	191.190	1.358	50	30		ADEAHM
Cc1cc2c([nH]1)C=CC(=N\O)/C2=N/[O-]	101363247	343723578	/nfs/dbraw/zinc/72/35/78/343723578.db2.gz	WSWIXIKKOATKGC-HZOWPXDZSA-N	-1	3	191.190	1.358	50	30		ADEAHM
CC1=CC=C(C(C)C)C(=O)/C1=N/[O-]	102296836	343725864	/nfs/dbraw/zinc/72/58/64/343725864.db2.gz	VSMWHLYVRIMWBL-PKNBQFBNSA-N	-1	3	179.219	1.928	50	30		ADEAHM
[O-]/N=C(\Cl)c1cccnc1	116226891	343768592	/nfs/dbraw/zinc/76/85/92/343768592.db2.gz	IXSGOUDPRIHUBN-TWGQIWQCSA-N	-1	3	156.572	1.456	50	30		ADEAHM
CCC(=N\[O-])/C(CC)=N/O	118489718	343775665	/nfs/dbraw/zinc/77/56/65/343775665.db2.gz	DFTMMVSDKIXUIX-KQQUZDAGSA-N	-1	3	144.174	1.467	50	30		ADEAHM
COC(=O)C(=C[O-])c1ccc(F)cc1	201215720	344364879	/nfs/dbraw/zinc/36/48/79/344364879.db2.gz	UZIDYJSZESLKIT-VIFPVBQESA-N	-1	3	196.177	1.281	50	30		ADEAHM
Cc1c(C(Cl)=N[O-])cnn1C	242548259	344824968	/nfs/dbraw/zinc/82/49/68/344824968.db2.gz	LFYZLWGGLSQRLW-UHFFFAOYSA-N	-1	3	173.603	1.103	50	30		ADEAHM
CC(=O)Nc1cccc(C(C)=N[O-])c1	252368889	344893724	/nfs/dbraw/zinc/89/37/24/344893724.db2.gz	ZZCYPMNOIVNFHS-UHFFFAOYSA-N	-1	3	192.218	1.843	50	30		ADEAHM
[O-]N=Cc1ccc(-n2cccn2)cc1	252390647	344894499	/nfs/dbraw/zinc/89/44/99/344894499.db2.gz	HKBDXDPAXSDIBA-UHFFFAOYSA-N	-1	3	187.202	1.680	50	30		ADEAHM
CC(=N[O-])c1ccc2c(c1)CCO2	254381017	344935394	/nfs/dbraw/zinc/93/53/94/344935394.db2.gz	RAEPYEDOZKENTI-UHFFFAOYSA-N	-1	3	177.203	1.820	50	30		ADEAHM
CCC(=N[O-])c1ccc(O)cc1	254301501	344935463	/nfs/dbraw/zinc/93/54/63/344935463.db2.gz	PKYVORCYLUSKQL-UHFFFAOYSA-N	-1	3	165.192	1.981	50	30		ADEAHM
CC(=N[O-])c1ccc2[nH]c(=O)[nH]c2c1	254397339	344935840	/nfs/dbraw/zinc/93/58/40/344935840.db2.gz	DVHWMURJSSFXRW-UHFFFAOYSA-N	-1	3	191.190	1.054	50	30		ADEAHM
CC(=N[O-])c1ccc(NC(N)=O)cc1	254594471	344936137	/nfs/dbraw/zinc/93/61/37/344936137.db2.gz	SNNLVQCUGUDPIN-UHFFFAOYSA-N	-1	3	193.206	1.375	50	30		ADEAHM
CC(Cn1nc(C)cc1C)=N[O-]	379078012	346489330	/nfs/dbraw/zinc/48/93/30/346489330.db2.gz	SMSZXJUIBZVLLN-UHFFFAOYSA-N	-1	3	167.212	1.350	50	30		ADEAHM
CCOc1cc(C#N)ccc1[O-]	2801493	351315231	/nfs/dbraw/zinc/31/52/31/351315231.db2.gz	NBUPJWDUINJHFZ-UHFFFAOYSA-N	-1	3	163.176	1.663	50	30	in-vitro	ADEAHM
CCOc1ccc(CC(=O)N[O-])cc1	4548572	351330074	/nfs/dbraw/zinc/33/00/74/351330074.db2.gz	NSXWKHBHFBONNS-UHFFFAOYSA-N	-1	3	195.218	1.133	50	30		ADEAHM
C[C@@H]1C[C@@H](C)C([O-])=CC1=O	5275418	351341674	/nfs/dbraw/zinc/34/16/74/351341674.db2.gz	SIUHPTJLGFASDY-PHDIDXHHSA-N	-1	3	140.182	1.673	50	30		ADEAHM
CN=C([S-])NN=Cc1ccc(C)o1	6846596	351353804	/nfs/dbraw/zinc/35/38/04/351353804.db2.gz	XCSNXLOXDHBPLP-BJMVGYQFSA-N	-1	3	197.263	1.427	50	30		ADEAHM
N/C(=N\[O-])c1ccc(F)cc1Cl	6861830	351354256	/nfs/dbraw/zinc/35/42/56/351354256.db2.gz	WQRSVMSOSSYCNS-UHFFFAOYSA-N	-1	3	188.589	1.574	50	30	in-vitro	ADEAHM
CCOc1cc(/C=N/[O-])ccc1OC	11863528	351360867	/nfs/dbraw/zinc/36/08/67/351360867.db2.gz	FVYXOGUMKIMTAT-YRNVUSSQSA-N	-1	3	195.218	1.902	50	30		ADEAHM
CCOc1ccc(/C=N/[O-])cc1OC	11959216	351363058	/nfs/dbraw/zinc/36/30/58/351363058.db2.gz	IMUTXONCNANTKW-YRNVUSSQSA-N	-1	3	195.218	1.902	50	30	in-vitro	ADEAHM
C[C@@]1(/C=N/[O-])CS/C(=N/O)S1	12484146	351365057	/nfs/dbraw/zinc/36/50/57/351365057.db2.gz	FZXAUQGVQWPGAR-AXMVAOOFSA-N	-1	3	192.265	1.430	50	30		ADEAHM
CCOc1cc(/C=N/[O-])ccc1O	13914047	351372654	/nfs/dbraw/zinc/37/26/54/351372654.db2.gz	AZAMLLOELYKGDG-UXBLZVDNSA-N	-1	3	181.191	1.599	50	30		ADEAHM
CCOc1ccc([O-])c(C#N)c1	45929874	351544953	/nfs/dbraw/zinc/54/49/53/351544953.db2.gz	PXTNHSJHFFQQCR-UHFFFAOYSA-N	-1	3	163.176	1.663	50	30		ADEAHM
CCOc1ccc(C(C=O)=C[O-])cc1	100000533	351686092	/nfs/dbraw/zinc/68/60/92/351686092.db2.gz	UMVPEMMGDFYAMW-UHFFFAOYSA-N	-1	3	192.214	1.567	50	30	in-vitro	ADEAHM
[O-]N=C1CCc2ccccc21	239274851	351827106	/nfs/dbraw/zinc/82/71/06/351827106.db2.gz	ATEGUFMEFAGONB-UHFFFAOYSA-N	-1	3	147.177	1.811	50	30		ADEAHM
[O-]N=Cc1cccs1	242495322	351827595	/nfs/dbraw/zinc/82/75/95/351827595.db2.gz	GASLBPLHYRZLLT-UHFFFAOYSA-N	-1	3	127.168	1.556	50	30		ADEAHM
[O-]N=Cc1ccc(O)cc1	242548307	351828153	/nfs/dbraw/zinc/82/81/53/351828153.db2.gz	LJEARAFLOCEYHX-UHFFFAOYSA-N	-1	3	137.138	1.200	50	30		ADEAHM
[O-]N=Cc1ccc2c(c1)CCO2	242548034	351828161	/nfs/dbraw/zinc/82/81/61/351828161.db2.gz	KZPPLHLNEOMCIV-UHFFFAOYSA-N	-1	3	163.176	1.430	50	30		ADEAHM
[O-]N=Cc1ccccc1	242688583	351828912	/nfs/dbraw/zinc/82/89/12/351828912.db2.gz	VTWKXBJHBHYJBI-UHFFFAOYSA-N	-1	3	121.139	1.495	50	30		ADEAHM
[O-]N=Cc1cccc(F)c1	252394582	351837810	/nfs/dbraw/zinc/83/78/10/351837810.db2.gz	ZFFMHBULJWGCKI-UHFFFAOYSA-N	-1	3	139.129	1.634	50	30		ADEAHM
CC(=O)Nc1ccc(C(C)=N[O-])cc1	252367670	351838057	/nfs/dbraw/zinc/83/80/57/351838057.db2.gz	BAOCUIANZAYIPH-UHFFFAOYSA-N	-1	3	192.218	1.843	50	30		ADEAHM
COc1cccc(C=N[O-])c1	252370138	351838078	/nfs/dbraw/zinc/83/80/78/351838078.db2.gz	VDCBJAPSEUTPTQ-UHFFFAOYSA-N	-1	3	151.165	1.503	50	30		ADEAHM
[O-]N=Cc1ccc2c(c1)OCCCO2	252440370	351838621	/nfs/dbraw/zinc/83/86/21/351838621.db2.gz	BNTHYTFXHBHPKI-UHFFFAOYSA-N	-1	3	193.202	1.656	50	30		ADEAHM
[O-]N=C(Cl)c1ccncc1	252537731	351840766	/nfs/dbraw/zinc/84/07/66/351840766.db2.gz	MDPQIKOFLZQPLB-UHFFFAOYSA-N	-1	3	156.572	1.456	50	30		ADEAHM
C#CCOc1ccc(/C=N/[O-])cc1	408942974	352159663	/nfs/dbraw/zinc/15/96/63/352159663.db2.gz	RKMOALAUYRKIRQ-DHZHZOJOSA-N	-1	3	175.187	1.507	50	30		ADEAHM
CC/C(=N/[O-])c1ccc(O)cc1	100010444	409441044	/nfs/dbraw/zinc/44/10/44/409441044.db2.gz	PKYVORCYLUSKQL-KTKRTIGZSA-N	-1	3	165.192	1.981	50	30		ADEAHM
Cc1[n-]n(CCC#N)c(=O)c1C(C)C	100357693	409443895	/nfs/dbraw/zinc/44/38/95/409443895.db2.gz	UEWAXEYXTYLNKU-UHFFFAOYSA-N	-1	3	193.250	1.934	50	30		ADEAHM
CSc1ncc(/C=N\[O-])cn1	102505917	409449022	/nfs/dbraw/zinc/44/90/22/409449022.db2.gz	MBTPASKKYYQKEZ-WTKPLQERSA-N	-1	3	169.209	1.007	50	30		ADEAHM
C=CCSc1ncc([O-])c(OC)n1	5669982	519083905	/nfs/dbraw/zinc/08/39/05/519083905.db2.gz	CWRDHJRYTCJQCL-UHFFFAOYSA-N	-1	3	198.247	1.469	50	30		ADEAHM
CCCCn1nnc(/C(C)=N/[O-])c1C	4476270	521412837	/nfs/dbraw/zinc/41/28/37/521412837.db2.gz	YHZREBIBOMGDJK-YRNVUSSQSA-N	-1	3	196.254	1.585	50	30		ADEAHM
N/C(=N\[O-])c1ccc(F)c(F)c1	6862846	526807102	/nfs/dbraw/zinc/80/71/02/526807102.db2.gz	OGCLGUHODKKLSH-UHFFFAOYSA-N	-1	3	172.134	1.059	50	30	in-vitro	ADEAHM
O=C1C(=N[O-])Cc2cc(F)ccc21	253390074	527123243	/nfs/dbraw/zinc/12/32/43/527123243.db2.gz	YROMJMAABBSDLY-UHFFFAOYSA-N	-1	3	179.150	1.395	50	30		ADEAHM