smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1)OCC(=O)N2[O-]	5733891	536994487	/nfs/dbraw/zinc/99/44/87/536994487.db2.gz	AFMLVQPDSTZQOF-UHFFFAOYSA-N	-1	3	195.174	0.810	50	30	in-vitro	ACEAHM
N#C[C@H]1CNCC12CC(C(=O)[O-])C2	685944831	537812068	/nfs/dbraw/zinc/81/20/68/537812068.db2.gz	BLMGNDGADNHVHS-CRMOQAEOSA-N	-1	3	180.207	0.210	50	30		ACEAHM
N#C[C@@H]1CNCC12CC(C(=O)[O-])C2	685944832	537814609	/nfs/dbraw/zinc/81/46/09/537814609.db2.gz	BLMGNDGADNHVHS-KDIYEYIXSA-N	-1	3	180.207	0.210	50	30		ACEAHM
CN1CCC(C#N)(C(=O)[O-])CC1	83254509	537894698	/nfs/dbraw/zinc/89/46/98/537894698.db2.gz	AOBFKXXJAGHWHG-UHFFFAOYSA-N	-1	3	168.196	0.307	50	30		ACEAHM
CCOC(=O)C([O-])=C(C)C#N	169277708	538179677	/nfs/dbraw/zinc/17/96/77/538179677.db2.gz	DOHIIYWAVNJMJZ-RXMQYKEDSA-N	-1	3	155.153	0.278	50	30		ACEAHM
CCOC(=O)C([O-])=C(C)C#N	169277635	538180811	/nfs/dbraw/zinc/18/08/11/538180811.db2.gz	DOHIIYWAVNJMJZ-YFKPBYRVSA-N	-1	3	155.153	0.278	50	30		ACEAHM
NC(=NO)c1ccc(C=N[O-])cc1	382589942	1169602409	/nfs/dbraw/zinc/60/24/09/1169602409.db2.gz	VSSRMISGFCHEFY-UHFFFAOYSA-N	-1	3	179.179	0.589	50	30		ACEAHM
O=C(Cc1ccoc1)N[O-]	306605651	572416471	/nfs/dbraw/zinc/41/64/71/572416471.db2.gz	QDQXTIAUHJLALP-UHFFFAOYSA-N	-1	3	141.126	0.328	50	30		ACEAHM
CC[C@@H](CC#N)[C@H](N)C(=O)[O-]	259512677	573564119	/nfs/dbraw/zinc/56/41/19/573564119.db2.gz	CEYQMKLFOMLOEW-WDSKDSINSA-N	-1	3	156.185	0.338	50	30		ACEAHM
CC[C@H](CC#N)[C@@H](N)C(=O)[O-]	259512674	573564532	/nfs/dbraw/zinc/56/45/32/573564532.db2.gz	CEYQMKLFOMLOEW-PHDIDXHHSA-N	-1	3	156.185	0.338	50	30		ACEAHM
CC[C@@H](CC#N)[C@@H](N)C(=O)[O-]	259512672	573566866	/nfs/dbraw/zinc/56/68/66/573566866.db2.gz	CEYQMKLFOMLOEW-NTSWFWBYSA-N	-1	3	156.185	0.338	50	30		ACEAHM
Cc1nccc(C=N[O-])n1	254749891	573633344	/nfs/dbraw/zinc/63/33/44/573633344.db2.gz	TUOSNYDPUOFVCD-UHFFFAOYSA-N	-1	3	137.142	0.593	50	30		ACEAHM
O=C1COc2ccccc2N1[O-]	4367876	132180179	/nfs/dbraw/zinc/18/01/79/132180179.db2.gz	PTSQWRVYIPQDJA-UHFFFAOYSA-N	-1	3	165.148	0.801	50	30	in-vitro	ACEAHM
N[C@H]1Cc2ccccc2N([O-])C1=O	6117343	132181610	/nfs/dbraw/zinc/18/16/10/132181610.db2.gz	HYTRYTZFJVVZAF-ZETCQYMHSA-N	-1	3	178.191	0.292	50	30	in-vitro	ACEAHM
CCCC(=O)N[O-]	4809144	342996160	/nfs/dbraw/zinc/99/61/60/342996160.db2.gz	CCBCHURBDSNSTJ-UHFFFAOYSA-N	-1	3	103.121	0.292	50	30		ACEAHM
Cc1ccc(/C(N)=N/[O-])cc1[N+](=O)[O-]	95628293	343684400	/nfs/dbraw/zinc/68/44/00/343684400.db2.gz	LYAOQDSZXTXCHL-UHFFFAOYSA-N	-1	3	195.178	0.998	50	30		ACEAHM
C#CCN1CCC(C(=O)[O-])CC1	21952928	166019870	/nfs/dbraw/zinc/01/98/70/166019870.db2.gz	NUXDWZXJMMBHKO-UHFFFAOYSA-N	-1	3	167.208	0.416	50	30	in-vitro	ACEAHM
C#CCNC(=O)c1ccccc1[O-]	12982334	166022562	/nfs/dbraw/zinc/02/25/62/166022562.db2.gz	MXIQXBNAEDGCST-UHFFFAOYSA-N	-1	3	175.187	0.755	50	30		ACEAHM
C#CCSc1nnc(NC(C)=O)[n-]1	40488434	166032395	/nfs/dbraw/zinc/03/23/95/166032395.db2.gz	RTHYDKQVIDJMCG-UHFFFAOYSA-N	-1	3	196.235	0.488	50	30		ACEAHM
C#CCSc1n[n-]c(NC(C)=O)n1	40488434	166032398	/nfs/dbraw/zinc/03/23/98/166032398.db2.gz	RTHYDKQVIDJMCG-UHFFFAOYSA-N	-1	3	196.235	0.488	50	30		ACEAHM
C#CCSc1nc(NC(C)=O)n[n-]1	40488434	166032400	/nfs/dbraw/zinc/03/24/00/166032400.db2.gz	RTHYDKQVIDJMCG-UHFFFAOYSA-N	-1	3	196.235	0.488	50	30		ACEAHM
C#CCc1c(C)[nH]c(=S)[n-]c1=O	1391359	166035038	/nfs/dbraw/zinc/03/50/38/166035038.db2.gz	OZGWGBPFBSKPTN-UHFFFAOYSA-N	-1	3	180.232	0.917	50	30		ACEAHM
CC(=N[O-])c1cc[nH]n1	12481579	166054443	/nfs/dbraw/zinc/05/44/43/166054443.db2.gz	BHVNLJSTCFLIAI-XBXARRHUSA-N	-1	3	125.131	0.608	50	30		ACEAHM
C/C(=N\[O-])C(C)(C)O	17163541	166054534	/nfs/dbraw/zinc/05/45/34/166054534.db2.gz	QKLLBCGVADVPKD-GQCTYLIASA-N	-1	3	117.148	0.607	50	30		ACEAHM
C=C(C)Cc1c(C)nc(N)[n-]c1=O	17837623	166125242	/nfs/dbraw/zinc/12/52/42/166125242.db2.gz	GNCYVCDDPOUJMX-UHFFFAOYSA-N	-1	3	179.223	0.779	50	30	biogenic	ACEAHM
C=C(C)COc1ccc(=O)[n-]n1	2446778	166125485	/nfs/dbraw/zinc/12/54/85/166125485.db2.gz	WBYXCZCZQNPARO-UHFFFAOYSA-N	-1	3	166.180	0.725	50	30		ACEAHM
C=CCNc1nc([O-])cs1	72232886	166184915	/nfs/dbraw/zinc/18/49/15/166184915.db2.gz	WOFZJNSAFSPXOT-UHFFFAOYSA-N	-1	3	156.210	0.391	50	30		ACEAHM
C=CCc1c(C)nc(N)[n-]c1=O	8616008	166206400	/nfs/dbraw/zinc/20/64/00/166206400.db2.gz	GHNPMIYKCHMCDS-UHFFFAOYSA-N	-1	3	165.196	0.389	50	30	in-vitro	ACEAHM
C=CCn1c(=O)[n-][nH]c1=S	7871180	166208304	/nfs/dbraw/zinc/20/83/04/166208304.db2.gz	JIVXOXSMNILSHD-UHFFFAOYSA-N	-1	3	157.198	0.420	50	30	in-vitro	ACEAHM
C=C[C@@H]1C[N-]C(=S)O1	5226611	166215211	/nfs/dbraw/zinc/21/52/11/166215211.db2.gz	UZQVYLOFLQICCT-SCSAIBSYSA-N	-1	3	129.184	0.446	50	30	biogenic,in-vitro	ACEAHM
C=C[C@H]1C[N-]C(=S)O1	5226613	166221115	/nfs/dbraw/zinc/22/11/15/166221115.db2.gz	UZQVYLOFLQICCT-BYPYZUCNSA-N	-1	3	129.184	0.446	50	30	biogenic,in-vitro	ACEAHM
CC(=N[O-])C(C)=NO	254807954	166229993	/nfs/dbraw/zinc/22/99/93/166229993.db2.gz	JGUQDUKBUKFFRO-UHFFFAOYSA-N	-1	3	116.120	0.687	50	30		ACEAHM
CC(/C=N\O)=N/[O-]	17300243	166230085	/nfs/dbraw/zinc/23/00/85/166230085.db2.gz	KFTHGQZJWAXFGG-JVLMNHKTSA-N	-1	3	102.093	0.297	50	30		ACEAHM
CC(/C=N\O)=N\[O-]	18178701	166230173	/nfs/dbraw/zinc/23/01/73/166230173.db2.gz	KFTHGQZJWAXFGG-VOERYJCWSA-N	-1	3	102.093	0.297	50	30		ACEAHM
CC(/C=N/[O-])=N\N=C(C)\C=N\O	102967653	166230648	/nfs/dbraw/zinc/23/06/48/166230648.db2.gz	NYVNCKYWGBTIGE-JMFUVXGRSA-N	-1	3	170.172	0.743	50	30		ACEAHM
CC(/C=N/O)=N\[O-]	100010998	166230726	/nfs/dbraw/zinc/23/07/26/166230726.db2.gz	KFTHGQZJWAXFGG-ZUVMSYQZSA-N	-1	3	102.093	0.297	50	30	in-vitro	ACEAHM
CC(=N\[O-])/C(C)=N/O	96034859	166230748	/nfs/dbraw/zinc/23/07/48/166230748.db2.gz	JGUQDUKBUKFFRO-GGWOSOGESA-N	-1	3	116.120	0.687	50	30		ACEAHM
CC(=N/[O-])/C(C)=N/O	12358611	166231151	/nfs/dbraw/zinc/23/11/51/166231151.db2.gz	JGUQDUKBUKFFRO-CIIODKQPSA-N	-1	3	116.120	0.687	50	30	in-vitro	ACEAHM
CC(=N/O)/C(C)=N/[O-]	12358611	166231154	/nfs/dbraw/zinc/23/11/54/166231154.db2.gz	JGUQDUKBUKFFRO-CIIODKQPSA-N	-1	3	116.120	0.687	50	30	in-vitro	ACEAHM
CC(=O)/C(CN1CCCCC1)=N/[O-]	246393	166232160	/nfs/dbraw/zinc/23/21/60/166232160.db2.gz	WEQUIDVWFIERJU-MDZDMXLPSA-N	-1	3	184.239	0.892	50	30		ACEAHM
CC(=O)/C(CN1CCCCC1)=N\[O-]	12416903	166232191	/nfs/dbraw/zinc/23/21/91/166232191.db2.gz	WEQUIDVWFIERJU-KTKRTIGZSA-N	-1	3	184.239	0.892	50	30		ACEAHM
CC(=O)C1=C(C)NC(=O)C1CC(=O)[O-]	100011332	166234639	/nfs/dbraw/zinc/23/46/39/166234639.db2.gz	OQNGSPJQFGPEJW-ZCFIWIBFSA-N	-1	3	197.190	0.070	50	30	in-vitro	ACEAHM
CC(=O)C1=C(C)NC(=O)C1CC(=O)[O-]	5191582	166235484	/nfs/dbraw/zinc/23/54/84/166235484.db2.gz	OQNGSPJQFGPEJW-LURJTMIESA-N	-1	3	197.190	0.070	50	30	in-vitro	ACEAHM
CC(=O)ONC(=O)c1ccccc1[O-]	2046853	166288634	/nfs/dbraw/zinc/28/86/34/166288634.db2.gz	PCFWLDHLJWUGSU-UHFFFAOYSA-N	-1	3	195.174	0.600	50	30	in-vivo	ACEAHM
CC(C)(C)C(=O)N[O-]	1395528	166345956	/nfs/dbraw/zinc/34/59/56/166345956.db2.gz	ATDOYFPHCIRHKH-UHFFFAOYSA-N	-1	3	117.148	0.538	50	30	in-vitro	ACEAHM
CC(C)(C)CC(=O)N[O-]	19513303	166349997	/nfs/dbraw/zinc/34/99/97/166349997.db2.gz	YBRJKAFEAVFLRT-UHFFFAOYSA-N	-1	3	131.175	0.928	50	30		ACEAHM
CC(C)(C)NC(=O)/C=N/[O-]	100970499	166360758	/nfs/dbraw/zinc/36/07/58/166360758.db2.gz	ZFEFSNFXPMWLKS-QPJJXVBHSA-N	-1	3	144.174	0.361	50	30		ACEAHM
CC(C)(C)OC(=O)C=C[O-]	14620066	166368153	/nfs/dbraw/zinc/36/81/53/166368153.db2.gz	DJXQBXDUGONRMQ-UHFFFAOYSA-N	-1	3	144.170	0.917	50	30		ACEAHM
CC1(C)C[C@@](C)(O)N[C@@H]([S-])N1	39945170	166686687	/nfs/dbraw/zinc/68/66/87/166686687.db2.gz	HMSWFBXXGOMYTB-CAHLUQPWSA-N	-1	3	176.285	0.270	50	30		ACEAHM
CC1(C)C[C@](C)(O)N[C@H]([S-])N1	39945169	166690881	/nfs/dbraw/zinc/69/08/81/166690881.db2.gz	HMSWFBXXGOMYTB-VDTYLAMSSA-N	-1	3	176.285	0.270	50	30		ACEAHM
CCOC(=O)C(C#N)=C(C)[O-]	5224414	167343884	/nfs/dbraw/zinc/34/38/84/167343884.db2.gz	NWOKVFOTWMZMHL-LURJTMIESA-N	-1	3	155.153	0.278	50	30	in-vitro	ACEAHM
CCOC(=O)C(C#N)=C([O-])C1CC1	100971504	167346297	/nfs/dbraw/zinc/34/62/97/167346297.db2.gz	BFGVNJAWUHDXKB-ZETCQYMHSA-N	-1	3	181.191	0.668	50	30		ACEAHM
CCOC(=O)C(C#N)=C([O-])C1CC1	100971505	167356072	/nfs/dbraw/zinc/35/60/72/167356072.db2.gz	BFGVNJAWUHDXKB-SSDOTTSWSA-N	-1	3	181.191	0.668	50	30		ACEAHM
CCOC(=O)C(C#N)=C(C)[O-]	2584469	167357361	/nfs/dbraw/zinc/35/73/61/167357361.db2.gz	NWOKVFOTWMZMHL-ZCFIWIBFSA-N	-1	3	155.153	0.278	50	30	in-vitro	ACEAHM
CCOC(=O)c1n[n-]cc1C#N	1392201	167366498	/nfs/dbraw/zinc/36/64/98/167366498.db2.gz	COJOZBXPRZQJLK-UHFFFAOYSA-N	-1	3	165.152	0.458	50	30		ACEAHM
CCOC(=O)c1cn[n-]c1C#N	34260498	167376301	/nfs/dbraw/zinc/37/63/01/167376301.db2.gz	YIFOMNFBIJFEFH-UHFFFAOYSA-N	-1	3	165.152	0.458	50	30	in-vitro	ACEAHM
CCOC(=O)c1c[n-]nc1C#N	34260498	167376304	/nfs/dbraw/zinc/37/63/04/167376304.db2.gz	YIFOMNFBIJFEFH-UHFFFAOYSA-N	-1	3	165.152	0.458	50	30	in-vitro	ACEAHM
COC(=O)Cc1ccc(C#N)cc1[O-]	95884091	168096516	/nfs/dbraw/zinc/09/65/16/168096516.db2.gz	LKVLPOJNMZPYRD-UHFFFAOYSA-N	-1	3	191.186	0.979	50	30	in-vitro	ACEAHM
COC(=O)[C@@H]1C([O-])=CC(=O)C[C@H]1C	95857876	168110293	/nfs/dbraw/zinc/11/02/93/168110293.db2.gz	LERVJUHEEFGWMW-XRGYYRRGSA-N	-1	3	184.191	0.826	50	30		ACEAHM
COC(=O)[C@@H]1C(=O)C=C([O-])C[C@H]1C	95857876	168110294	/nfs/dbraw/zinc/11/02/94/168110294.db2.gz	LERVJUHEEFGWMW-XRGYYRRGSA-N	-1	3	184.191	0.826	50	30		ACEAHM
COC(=O)[C@@H]1C([O-])=CC(=O)C[C@@H]1C	1022329	168110370	/nfs/dbraw/zinc/11/03/70/168110370.db2.gz	LERVJUHEEFGWMW-XNCJUZBTSA-N	-1	3	184.191	0.826	50	30		ACEAHM
COC(=O)[C@@H]1C(=O)C=C([O-])C[C@@H]1C	1022329	168110371	/nfs/dbraw/zinc/11/03/71/168110371.db2.gz	LERVJUHEEFGWMW-XNCJUZBTSA-N	-1	3	184.191	0.826	50	30		ACEAHM
COC(=O)[C@H]1C([O-])=CC(=O)C[C@@H]1C	95857875	168120396	/nfs/dbraw/zinc/12/03/96/168120396.db2.gz	LERVJUHEEFGWMW-YLWLKBPMSA-N	-1	3	184.191	0.826	50	30		ACEAHM
COC(=O)[C@H]1C(=O)C=C([O-])C[C@@H]1C	95857875	168120398	/nfs/dbraw/zinc/12/03/98/168120398.db2.gz	LERVJUHEEFGWMW-YLWLKBPMSA-N	-1	3	184.191	0.826	50	30		ACEAHM
COC(=O)[C@H]1C([O-])=CC(=O)C[C@H]1C	95857874	168120716	/nfs/dbraw/zinc/12/07/16/168120716.db2.gz	LERVJUHEEFGWMW-SVGQVSJJSA-N	-1	3	184.191	0.826	50	30		ACEAHM
COC(=O)[C@H]1C(=O)C=C([O-])C[C@H]1C	95857874	168120718	/nfs/dbraw/zinc/12/07/18/168120718.db2.gz	LERVJUHEEFGWMW-SVGQVSJJSA-N	-1	3	184.191	0.826	50	30		ACEAHM
COC(=O)c1cn[n-]c1C#N	39087657	168127565	/nfs/dbraw/zinc/12/75/65/168127565.db2.gz	BJEKUJBQGOTHNW-UHFFFAOYSA-N	-1	3	151.125	0.068	50	30		ACEAHM
COC(=O)c1c[n-]nc1C#N	39087657	168127566	/nfs/dbraw/zinc/12/75/66/168127566.db2.gz	BJEKUJBQGOTHNW-UHFFFAOYSA-N	-1	3	151.125	0.068	50	30		ACEAHM
COC(=O)c1ccc(C#N)[n-]1	45792889	168130162	/nfs/dbraw/zinc/13/01/62/168130162.db2.gz	OOGGAVZXGHAZIG-UHFFFAOYSA-N	-1	3	150.137	0.673	50	30	in-vitro	ACEAHM
COC(=O)c1ccnc(/C=N/[O-])c1	18056228	168133529	/nfs/dbraw/zinc/13/35/29/168133529.db2.gz	BZVUIJSHYKNYLZ-BJMVGYQFSA-N	-1	3	180.163	0.676	50	30		ACEAHM
COC(=O)c1cccc(/C(N)=N/[O-])c1	6228919	168134531	/nfs/dbraw/zinc/13/45/31/168134531.db2.gz	BELBATQPRYKIIA-UHFFFAOYSA-N	-1	3	194.190	0.568	50	30		ACEAHM
COc1cc(/C=N/[O-])cc(N)c1O	78496457	168226940	/nfs/dbraw/zinc/22/69/40/168226940.db2.gz	FQFNUMMKKBJGOS-ONNFQVAWSA-N	-1	3	182.179	0.791	50	30		ACEAHM
COc1cc(OC)cc(/C(N)=N/[O-])c1	13658994	168238487	/nfs/dbraw/zinc/23/84/87/168238487.db2.gz	OPLPZCZTKUUMGF-UHFFFAOYSA-N	-1	3	196.206	0.798	50	30	in-vitro	ACEAHM
COc1ccc(/C=N/[O-])nc1OC	35270405	168244818	/nfs/dbraw/zinc/24/48/18/168244818.db2.gz	FGIMNFLPYRRIJH-WEVVVXLNSA-N	-1	3	182.179	0.907	50	30		ACEAHM
COc1ccc(CC(=O)N[O-])cc1	13511429	168249259	/nfs/dbraw/zinc/24/92/59/168249259.db2.gz	GVQZXTOLLXBWNQ-UHFFFAOYSA-N	-1	3	181.191	0.743	50	30		ACEAHM
COc1ccc(OC/C(N)=N\[O-])cc1	12369770	168256780	/nfs/dbraw/zinc/25/67/80/168256780.db2.gz	MOUWIXXWWAOTFJ-UHFFFAOYSA-N	-1	3	196.206	0.820	50	30	in-vitro	ACEAHM
COc1cccc(/C(N)=N/[O-])c1OC	2547359	168268263	/nfs/dbraw/zinc/26/82/63/168268263.db2.gz	ZMHFISWUNHPELX-UHFFFAOYSA-N	-1	3	196.206	0.798	50	30		ACEAHM
COc1ccccc1/C(N)=N/[O-]	4204606	168276987	/nfs/dbraw/zinc/27/69/87/168276987.db2.gz	NFAJEYBUPFIZNQ-UHFFFAOYSA-N	-1	3	166.180	0.790	50	30	in-vitro	ACEAHM
COc1[n-]sc(=NN)c1C#N	1088019	168290394	/nfs/dbraw/zinc/29/03/94/168290394.db2.gz	PMSYKWOPKOMQCJ-UHFFFAOYSA-N	-1	3	170.197	0.309	50	30		ACEAHM
N#Cc1c(Cl)[n-]sc1=NN	976682	169114539	/nfs/dbraw/zinc/11/45/39/169114539.db2.gz	OVJXTQYKUANUNQ-UHFFFAOYSA-N	-1	3	174.616	0.954	50	30		ACEAHM
N#Cc1c2c(c[n-]c1=O)CCC2	39410249	169115344	/nfs/dbraw/zinc/11/53/44/169115344.db2.gz	NJOAFTZTUXUNGW-UHFFFAOYSA-N	-1	3	160.176	0.735	50	30	in-vitro	ACEAHM
N#Cc1cc(N)cc([O-])c1	95494758	169116401	/nfs/dbraw/zinc/11/64/01/169116401.db2.gz	FCYINOGGOHJKBT-UHFFFAOYSA-N	-1	3	134.138	0.846	50	30		ACEAHM
N#Cc1cc(N)ccc1[O-]	331906	169117474	/nfs/dbraw/zinc/11/74/74/169117474.db2.gz	CKAOIPFLGXRQSV-UHFFFAOYSA-N	-1	3	134.138	0.846	50	30	in-vitro	ACEAHM
N#Cc1cc(=O)[n-]cn1	96034463	169117912	/nfs/dbraw/zinc/11/79/12/169117912.db2.gz	UKIHWDBYRWTOBR-UHFFFAOYSA-N	-1	3	121.099	0.054	50	30	in-vitro	ACEAHM
N#Cc1cc2nn[n-]c2cc1C#N	130038	169118281	/nfs/dbraw/zinc/11/82/81/169118281.db2.gz	DOBRSOMSFCYWPN-UHFFFAOYSA-N	-1	3	169.147	0.701	50	30		ACEAHM
N#Cc1cc2n[n-]nc2cc1C#N	130038	169118282	/nfs/dbraw/zinc/11/82/82/169118282.db2.gz	DOBRSOMSFCYWPN-UHFFFAOYSA-N	-1	3	169.147	0.701	50	30		ACEAHM
N#Cc1cc(O)ccc1[O-]	405075	169118307	/nfs/dbraw/zinc/11/83/07/169118307.db2.gz	APGLXTXFTYAQKC-UHFFFAOYSA-N	-1	3	135.122	0.969	50	30		ACEAHM
N#Cc1cc([O-])cc(O)c1	2565999	169118599	/nfs/dbraw/zinc/11/85/99/169118599.db2.gz	ABHOEQJNEOMTEK-UHFFFAOYSA-N	-1	3	135.122	0.969	50	30	in-vitro	ACEAHM
N#Cc1ccc(N)cc1[O-]	39234031	169121378	/nfs/dbraw/zinc/12/13/78/169121378.db2.gz	JSZNEHKRXXALJZ-UHFFFAOYSA-N	-1	3	134.138	0.846	50	30	in-vitro	ACEAHM
N#Cc1ccc([O-])cc1O	2581327	169122789	/nfs/dbraw/zinc/12/27/89/169122789.db2.gz	JFZAJWBGISKERI-UHFFFAOYSA-N	-1	3	135.122	0.969	50	30	in-vitro	ACEAHM
N#Cc1ccc(O)cc1[O-]	2581327	169122792	/nfs/dbraw/zinc/12/27/92/169122792.db2.gz	JFZAJWBGISKERI-UHFFFAOYSA-N	-1	3	135.122	0.969	50	30	in-vitro	ACEAHM
N#Cc1ccc([O-])c(N)c1	1704673	169122801	/nfs/dbraw/zinc/12/28/01/169122801.db2.gz	ZEWCASRNRWXXSO-UHFFFAOYSA-N	-1	3	134.138	0.846	50	30	in-vitro	ACEAHM
N#Cc1cccc(O)c1[O-]	2581326	169123810	/nfs/dbraw/zinc/12/38/10/169123810.db2.gz	XHPDHXXZBWDFIB-UHFFFAOYSA-N	-1	3	135.122	0.969	50	30	in-vitro	ACEAHM
N#Cc1cccc(/C(N)=N\[O-])c1	43769340	169124735	/nfs/dbraw/zinc/12/47/35/169124735.db2.gz	JWIHUEJQEREZDN-UHFFFAOYSA-N	-1	3	161.164	0.653	50	30	in-vitro	ACEAHM
N#Cc1cccc(N)c1[O-]	2581338	169124824	/nfs/dbraw/zinc/12/48/24/169124824.db2.gz	FMQVUWGTHZPXQU-UHFFFAOYSA-N	-1	3	134.138	0.846	50	30	in-vitro	ACEAHM
N/C(CC(F)(F)F)=N\[O-]	19264300	169132234	/nfs/dbraw/zinc/13/22/34/169132234.db2.gz	GLGKGSOVWORLIG-UHFFFAOYSA-N	-1	3	142.080	0.685	50	30		ACEAHM
N/C(COc1ccccc1F)=N\[O-]	19481382	169132265	/nfs/dbraw/zinc/13/22/65/169132265.db2.gz	DOYALWXCOXXOGP-UHFFFAOYSA-N	-1	3	184.170	0.951	50	30	in-vitro	ACEAHM
N/C(=N\[O-])[C@H]1COc2ccccc2O1	4697064	169132336	/nfs/dbraw/zinc/13/23/36/169132336.db2.gz	AINNARSDQRBELY-MRVPVSSYSA-N	-1	3	194.190	0.573	50	30	in-vitro	ACEAHM
N/C(=N\[O-])[C@@H]1COc2ccccc2O1	13466360	169132889	/nfs/dbraw/zinc/13/28/89/169132889.db2.gz	AINNARSDQRBELY-QMMMGPOBSA-N	-1	3	194.190	0.573	50	30	in-vitro	ACEAHM
N/C(Cn1cc(Cl)cn1)=N/[O-]	12397086	169132915	/nfs/dbraw/zinc/13/29/15/169132915.db2.gz	AEYSUGAEDFDVPT-UHFFFAOYSA-N	-1	3	174.591	0.283	50	30		ACEAHM
N=C([S-])NN=Cc1ccccn1	12360590	169132947	/nfs/dbraw/zinc/13/29/47/169132947.db2.gz	GXBCCUBTQFNGFA-YHYXMXQVSA-N	-1	3	180.236	0.660	50	30		ACEAHM
N/C(COc1cccc(F)c1)=N\[O-]	19476328	169133154	/nfs/dbraw/zinc/13/31/54/169133154.db2.gz	NZJDZIWQBQVBEZ-UHFFFAOYSA-N	-1	3	184.170	0.951	50	30	in-vitro	ACEAHM
N/C(=N\[O-])c1ccc([N+](=O)[O-])cc1	4300058	169133183	/nfs/dbraw/zinc/13/31/83/169133183.db2.gz	SRNSBDNIAKCXGI-UHFFFAOYSA-N	-1	3	181.151	0.689	50	30	in-vitro	ACEAHM
N/C(COc1ccc(F)cc1)=N\[O-]	14808095	169133275	/nfs/dbraw/zinc/13/32/75/169133275.db2.gz	IJOASYDRQSEFBF-UHFFFAOYSA-N	-1	3	184.170	0.951	50	30		ACEAHM
N/C(=N\O)c1ccccc1[O-]	100003157	169133295	/nfs/dbraw/zinc/13/32/95/169133295.db2.gz	DVAPQSJNIZTABV-UHFFFAOYSA-N	-1	3	152.153	0.487	50	30		ACEAHM
N/C(=N\O)c1cccc(/C=N/[O-])c1	72284207	169133517	/nfs/dbraw/zinc/13/35/17/169133517.db2.gz	WFCYLXPFAAMTTH-BJMVGYQFSA-N	-1	3	179.179	0.589	50	30		ACEAHM
N/C(=N\O)c1ccc(/C=N/[O-])cc1	72284216	169133690	/nfs/dbraw/zinc/13/36/90/169133690.db2.gz	VSSRMISGFCHEFY-BJMVGYQFSA-N	-1	3	179.179	0.589	50	30		ACEAHM
NN=Cc1ccccc1[O-]	500289	169133856	/nfs/dbraw/zinc/13/38/56/169133856.db2.gz	MYUNWHTZYXUCIK-WEVVVXLNSA-N	-1	3	136.154	0.685	50	30		ACEAHM
NC(=O)CNc1ccccc1/C=N/[O-]	103742468	169154115	/nfs/dbraw/zinc/15/41/15/169154115.db2.gz	BXSCQWDUYAYSCQ-LFYBBSHMSA-N	-1	3	193.206	0.392	50	30		ACEAHM
NN=Cc1ccccc1[O-]	254750598	169234118	/nfs/dbraw/zinc/23/41/18/169234118.db2.gz	MYUNWHTZYXUCIK-UHFFFAOYSA-N	-1	3	136.154	0.685	50	30		ACEAHM
N[C@@H](C(=O)N[O-])c1ccccc1	20246851	169242255	/nfs/dbraw/zinc/24/22/55/169242255.db2.gz	GCRNUSPMADOFNN-SSDOTTSWSA-N	-1	3	166.180	0.192	50	30		ACEAHM
N[C@@H](Cc1ccccc1)/C([O-])=N/O	2522570	169247917	/nfs/dbraw/zinc/24/79/17/169247917.db2.gz	XWQMGESVWMBPAQ-QMMMGPOBSA-N	-1	3	180.207	0.902	50	30		ACEAHM
N[C@H](C(=O)N[O-])c1ccccc1	20246854	169263018	/nfs/dbraw/zinc/26/30/18/169263018.db2.gz	GCRNUSPMADOFNN-ZETCQYMHSA-N	-1	3	166.180	0.192	50	30		ACEAHM
N[C@H](Cc1ccccc1)/C([O-])=N/O	95863032	169268199	/nfs/dbraw/zinc/26/81/99/169268199.db2.gz	XWQMGESVWMBPAQ-MRVPVSSYSA-N	-1	3	180.207	0.902	50	30		ACEAHM
Nc1ccc(CCC(=O)N[O-])cc1	98209898	169291293	/nfs/dbraw/zinc/29/12/93/169291293.db2.gz	DZCXVFOPYDIUJZ-UHFFFAOYSA-N	-1	3	180.207	0.707	50	30	in-vitro	ACEAHM
Nc1n[nH]c2cc(/C=N/[O-])ccc12	252499315	169303788	/nfs/dbraw/zinc/30/37/88/169303788.db2.gz	RYRWBHPKEJATDA-ONNFQVAWSA-N	-1	3	176.179	0.953	50	30		ACEAHM
Nc1ncc(C=N[O-])s1	242547824	169307588	/nfs/dbraw/zinc/30/75/88/169307588.db2.gz	KUSDDQWDRVAMBR-UHFFFAOYSA-N	-1	3	143.171	0.533	50	30		ACEAHM
Nc1ncc(/C=N/[O-])s1	100624905	169308364	/nfs/dbraw/zinc/30/83/64/169308364.db2.gz	KUSDDQWDRVAMBR-FARCUNLSSA-N	-1	3	143.171	0.533	50	30	in-vitro	ACEAHM
[O-]/N=C/c1ccc(O)c(O)c1	100028449	169313900	/nfs/dbraw/zinc/31/39/00/169313900.db2.gz	NUFMSECAGOXHAV-XBXARRHUSA-N	-1	3	153.137	0.906	50	30		ACEAHM
[O-]/N=C/c1cccc(/C=N/O)n1	17325083	169313993	/nfs/dbraw/zinc/31/39/93/169313993.db2.gz	JBWQJYCKKIWNAM-KBXRYBNXSA-N	-1	3	165.152	0.698	50	30		ACEAHM
[O-]/N=C1\N/C(=N\O)Cc2ccccc21	38823067	169314071	/nfs/dbraw/zinc/31/40/71/169314071.db2.gz	MDULFKCMZSNBSY-UHFFFAOYSA-N	-1	3	191.190	0.756	50	30		ACEAHM
[O-]/N=C/c1ccccn1	100014510	169314247	/nfs/dbraw/zinc/31/42/47/169314247.db2.gz	MTFJSAGADRTKCI-VMPITWQZSA-N	-1	3	122.127	0.890	50	30	in-vitro	ACEAHM
[O-]/N=C/c1ccnc2c1OCCO2	100002180	169314301	/nfs/dbraw/zinc/31/43/01/169314301.db2.gz	SJGPQIFTWMFYBM-BJMVGYQFSA-N	-1	3	180.163	0.661	50	30		ACEAHM
[O-]/N=C\c1ccccn1	100010094	169314825	/nfs/dbraw/zinc/31/48/25/169314825.db2.gz	MTFJSAGADRTKCI-YVMONPNESA-N	-1	3	122.127	0.890	50	30		ACEAHM
O=C(/C=N/[O-])NCCN1CCCCC1	18161656	169316136	/nfs/dbraw/zinc/31/61/36/169316136.db2.gz	IMOHZKRUHQOEHN-DHZHZOJOSA-N	-1	3	199.254	0.049	50	30		ACEAHM
O=C(CCOc1ccccc1)N[O-]	19516393	169318724	/nfs/dbraw/zinc/31/87/24/169318724.db2.gz	PTLMVTWTWJSJBJ-UHFFFAOYSA-N	-1	3	181.191	0.961	50	30	in-vitro	ACEAHM
O=C(COc1ccccc1O)N[O-]	283822	169321405	/nfs/dbraw/zinc/32/14/05/169321405.db2.gz	HOYVOIQBXUPYGR-UHFFFAOYSA-N	-1	3	183.163	0.276	50	30		ACEAHM
O=C(Cc1cccc(F)c1)N[O-]	19514240	169322507	/nfs/dbraw/zinc/32/25/07/169322507.db2.gz	VFSOLOWNRZXMRH-UHFFFAOYSA-N	-1	3	169.155	0.874	50	30	in-vitro	ACEAHM
O=C(Cc1ccccc1)N[O-]	16887669	169322694	/nfs/dbraw/zinc/32/26/94/169322694.db2.gz	FPOQLQZHRCEVOT-UHFFFAOYSA-N	-1	3	151.165	0.735	50	30	in-vitro	ACEAHM
O=C(Cc1ccc(F)cc1)N[O-]	19442522	169323430	/nfs/dbraw/zinc/32/34/30/169323430.db2.gz	MKZWQFISDCKEPW-UHFFFAOYSA-N	-1	3	169.155	0.874	50	30		ACEAHM
O=C(N[O-])C1CCC1	19474053	169329973	/nfs/dbraw/zinc/32/99/73/169329973.db2.gz	PUYLKDICZHTKBW-UHFFFAOYSA-N	-1	3	115.132	0.292	50	30		ACEAHM
O=C(N[O-])C1CCCC1	19438055	169330409	/nfs/dbraw/zinc/33/04/09/169330409.db2.gz	UJWWRLYXVMPKEU-UHFFFAOYSA-N	-1	3	129.159	0.682	50	30	in-vitro	ACEAHM
O=C(NO)c1ccc([O-])c(O)c1	3872288	169331023	/nfs/dbraw/zinc/33/10/23/169331023.db2.gz	QJMCKEPOKRERLN-UHFFFAOYSA-N	-1	3	169.136	0.217	50	30	investigational	ACEAHM
O=C(NO)c1ccc([O-])cc1	4809143	169331474	/nfs/dbraw/zinc/33/14/74/169331474.db2.gz	QEQCHLVBRHGAQL-UHFFFAOYSA-N	-1	3	153.137	0.511	50	30		ACEAHM
O=C(NO)c1cccc([O-])c1	13511092	169331547	/nfs/dbraw/zinc/33/15/47/169331547.db2.gz	IRGXGFPSYHAJER-UHFFFAOYSA-N	-1	3	153.137	0.511	50	30	in-vitro	ACEAHM
O=C(N[O-])c1ccco1	4522246	169331600	/nfs/dbraw/zinc/33/16/00/169331600.db2.gz	KTHCAJSGBFXFKE-UHFFFAOYSA-N	-1	3	127.099	0.399	50	30		ACEAHM
O=C1CCCc2occ([O-])c21	491197	169370671	/nfs/dbraw/zinc/37/06/71/169370671.db2.gz	CUTDDLOXKCKTNE-UHFFFAOYSA-N	-1	3	152.149	0.593	50	30	biogenic	ACEAHM
O=C1CN[C@H]([S-])S1	71765655	169378115	/nfs/dbraw/zinc/37/81/15/169378115.db2.gz	HIWNUSLCCKYJSX-GSVOUGTGSA-N	-1	3	135.213	0.063	50	30		ACEAHM
O=C1CN[C@@H]([S-])S1	71765654	169378637	/nfs/dbraw/zinc/37/86/37/169378637.db2.gz	HIWNUSLCCKYJSX-VKHMYHEASA-N	-1	3	135.213	0.063	50	30		ACEAHM
O=C1Cc2ccccc2N1[O-]	1869901	169383869	/nfs/dbraw/zinc/38/38/69/169383869.db2.gz	PYTNPSPLGMPZKM-UHFFFAOYSA-N	-1	3	149.149	0.965	50	30		ACEAHM
O=CC(=C[O-])c1ccccn1	100000517	169395528	/nfs/dbraw/zinc/39/55/28/169395528.db2.gz	ZQMMLUFYTCOQTB-UHFFFAOYSA-N	-1	3	149.149	0.563	50	30		ACEAHM
O=CC(=C[O-])c1ccc(O)cc1	139266661	169395743	/nfs/dbraw/zinc/39/57/43/169395743.db2.gz	VZVCCERNIMQBCI-UHFFFAOYSA-N	-1	3	164.160	0.874	50	30	in-vitro	ACEAHM
O=CC(=C[O-])c1ccncc1	100000516	169395834	/nfs/dbraw/zinc/39/58/34/169395834.db2.gz	RYYVVCNGQOENKM-UHFFFAOYSA-N	-1	3	149.149	0.563	50	30	in-vitro	ACEAHM
[O-]c1ccccc1C#CCO	90716249	169423077	/nfs/dbraw/zinc/42/30/77/169423077.db2.gz	VRTVDSBQVZNMHW-UHFFFAOYSA-N	-1	3	148.161	0.736	50	30		ACEAHM
[O-]N=Cc1ccccn1	242554684	169441760	/nfs/dbraw/zinc/44/17/60/169441760.db2.gz	MTFJSAGADRTKCI-UHFFFAOYSA-N	-1	3	122.127	0.890	50	30		ACEAHM
N#Cc1ccc2n[n-]nc2c1	2524667	171006159	/nfs/dbraw/zinc/00/61/59/171006159.db2.gz	OEBMOZBCDOBXAN-UHFFFAOYSA-N	-1	3	144.137	0.830	50	30		ACEAHM
N/C(=N/[O-])c1cc([N+](=O)[O-])ccc1N	4912404	171015031	/nfs/dbraw/zinc/01/50/31/171015031.db2.gz	BKFDDEFGQUUDRI-UHFFFAOYSA-N	-1	3	196.166	0.272	50	30		ACEAHM
N#CC(c1ccccc1)=[N+]([O-])[O-]	5373911	171016834	/nfs/dbraw/zinc/01/68/34/171016834.db2.gz	ACAZKRLDTNNKNS-UHFFFAOYSA-N	-1	3	162.148	0.899	50	30		ACEAHM
C#CCN1CCC[C@@H]1C(=O)[O-]	35303911	171018904	/nfs/dbraw/zinc/01/89/04/171018904.db2.gz	YOBBRBOMLUMFMP-SSDOTTSWSA-N	-1	3	153.181	0.169	50	30	in-vitro	ACEAHM
N/C(=N/O)c1ccc([O-])cc1F	8377511	171021628	/nfs/dbraw/zinc/02/16/28/171021628.db2.gz	YTVSBOYFDCNZMD-UHFFFAOYSA-N	-1	3	170.143	0.626	50	30		ACEAHM
N/C(=N/[O-])c1cccc([N+](=O)[O-])c1	12339065	171024685	/nfs/dbraw/zinc/02/46/85/171024685.db2.gz	ZAIHFKLUPWFUGH-UHFFFAOYSA-N	-1	3	181.151	0.689	50	30	in-vitro	ACEAHM
N#Cc1c(N)[n-]c2ccccc2c1=O	22205112	171041728	/nfs/dbraw/zinc/04/17/28/171041728.db2.gz	USKBIWBLJHCVOP-UHFFFAOYSA-N	-1	3	185.186	0.982	50	30		ACEAHM
N#CCCN1CCC[C@@H]1C(=O)[O-]	25492317	171043831	/nfs/dbraw/zinc/04/38/31/171043831.db2.gz	WNTANCZONMQZGC-SSDOTTSWSA-N	-1	3	168.196	0.449	50	30		ACEAHM
N#CCCN1CCC[C@H]1C(=O)[O-]	25492313	171043929	/nfs/dbraw/zinc/04/39/29/171043929.db2.gz	WNTANCZONMQZGC-ZETCQYMHSA-N	-1	3	168.196	0.449	50	30		ACEAHM
COc1ccccc1CC(=O)N[O-]	36382876	171060860	/nfs/dbraw/zinc/06/08/60/171060860.db2.gz	ZDIXJJWJYFKZDS-UHFFFAOYSA-N	-1	3	181.191	0.743	50	30		ACEAHM
N#Cc1ccc([C@H](N)C(=O)[O-])cc1	72191026	171066166	/nfs/dbraw/zinc/06/61/66/171066166.db2.gz	VCWFFRSGXGEFIO-QMMMGPOBSA-N	-1	3	176.175	0.643	50	30	biogenic	ACEAHM
N#Cc1ccc([N+](=O)[O-])[n-]1	44136698	171088810	/nfs/dbraw/zinc/08/88/10/171088810.db2.gz	ZVVCRSWBCOBPKF-UHFFFAOYSA-N	-1	3	137.098	0.795	50	30	in-vitro	ACEAHM
N#Cc1ccc2c(c1)[N-]C(=O)C2=O	60086722	171102141	/nfs/dbraw/zinc/10/21/41/171102141.db2.gz	MVYRNTZGIPPDBF-UHFFFAOYSA-N	-1	3	172.143	0.693	50	30	in-vitro	ACEAHM
O=C1C=C(c2ccccc2[O-])OC1=O	67631147	171105355	/nfs/dbraw/zinc/10/53/55/171105355.db2.gz	NCGMKRDYYGGTJR-UHFFFAOYSA-N	-1	3	190.154	0.859	50	30		ACEAHM
N#Cc1nc[n-]c1[N+](=O)[O-]	79642922	171121202	/nfs/dbraw/zinc/12/12/02/171121202.db2.gz	UNHKJVQFVZYKRW-UHFFFAOYSA-N	-1	3	138.086	0.190	50	30	in-vitro	ACEAHM
N#Cc1nnc2nc[n-]c(Cl)c1-2	89157541	171133410	/nfs/dbraw/zinc/13/34/10/171133410.db2.gz	HDQMAUCEIIBYOL-UHFFFAOYSA-N	-1	3	179.570	0.878	50	30		ACEAHM
N#Cc1nnc2[n-]cnc(Cl)c1-2	89157541	171133412	/nfs/dbraw/zinc/13/34/12/171133412.db2.gz	HDQMAUCEIIBYOL-UHFFFAOYSA-N	-1	3	179.570	0.878	50	30		ACEAHM
N#Cc1[n-]nc2ncnc(Cl)c12	89157541	171133416	/nfs/dbraw/zinc/13/34/16/171133416.db2.gz	HDQMAUCEIIBYOL-UHFFFAOYSA-N	-1	3	179.570	0.878	50	30		ACEAHM
N#Cc1n[n-]c2ncnc(Cl)c12	89157541	171133418	/nfs/dbraw/zinc/13/34/18/171133418.db2.gz	HDQMAUCEIIBYOL-UHFFFAOYSA-N	-1	3	179.570	0.878	50	30		ACEAHM
O=C1C=C([O-])CC1	100094031	171143634	/nfs/dbraw/zinc/14/36/34/171143634.db2.gz	GGWUYXFIBJPQCE-UHFFFAOYSA-N	-1	3	98.101	0.791	50	30	in-vitro	ACEAHM
N/C(=N/O)c1ccc(/C=N\[O-])cc1	101789578	171145997	/nfs/dbraw/zinc/14/59/97/171145997.db2.gz	VSSRMISGFCHEFY-YHYXMXQVSA-N	-1	3	179.179	0.589	50	30		ACEAHM
N#Cc1ccc([C@@H](N)C(=O)[O-])cc1	95533125	171186127	/nfs/dbraw/zinc/18/61/27/171186127.db2.gz	VCWFFRSGXGEFIO-MRVPVSSYSA-N	-1	3	176.175	0.643	50	30	biogenic	ACEAHM
C#Cc1cccc2c1C(=O)C(=O)[N-]2	40564675	171189398	/nfs/dbraw/zinc/18/93/98/171189398.db2.gz	MWOQOTSLYZKRIQ-UHFFFAOYSA-N	-1	3	171.155	0.803	50	30		ACEAHM
C#CCN1CCC[C@H]1C(=O)[O-]	26898543	171212064	/nfs/dbraw/zinc/21/20/64/171212064.db2.gz	YOBBRBOMLUMFMP-ZETCQYMHSA-N	-1	3	153.181	0.169	50	30	in-vitro	ACEAHM
C#CCN1CCC[C@H](C(=O)[O-])C1	21951544	171224526	/nfs/dbraw/zinc/22/45/26/171224526.db2.gz	XFMSYSNYSWRUAO-QMMMGPOBSA-N	-1	3	167.208	0.416	50	30		ACEAHM
N#Cc1nc[n-]c1C#N	90751	342926465	/nfs/dbraw/zinc/92/64/65/342926465.db2.gz	XGDRLCRGKUCBQL-UHFFFAOYSA-N	-1	3	118.099	0.153	50	30	in-vitro	ACEAHM
Cc1ccc([O-])c(C(=O)NO)c1	162966	342930500	/nfs/dbraw/zinc/93/05/00/342930500.db2.gz	AQZRRKBZDRLEHU-UHFFFAOYSA-N	-1	3	167.164	0.820	50	30	in-vitro	ACEAHM
CCc1nc(C#N)c(C#N)[n-]1	4002666	342986608	/nfs/dbraw/zinc/98/66/08/342986608.db2.gz	JBGUQPNUGTYMCR-UHFFFAOYSA-N	-1	3	146.153	0.715	50	30	in-vitro	ACEAHM
Cc1cc(=O)[n-]c(N=CN(C)C)n1	4002861	342986653	/nfs/dbraw/zinc/98/66/53/342986653.db2.gz	FFMYFVWJMHUAEY-WEVVVXLNSA-N	-1	3	180.211	0.300	50	30		ACEAHM
Cc1nc(C#N)c(C#N)[n-]1	4002663	342986706	/nfs/dbraw/zinc/98/67/06/342986706.db2.gz	ZEAVNOQDMHVDLU-UHFFFAOYSA-N	-1	3	132.126	0.461	50	30	in-vitro	ACEAHM
Cc1cccc(C(=O)NO)c1[O-]	4963383	342997395	/nfs/dbraw/zinc/99/73/95/342997395.db2.gz	WDMREYFHOOROAO-UHFFFAOYSA-N	-1	3	167.164	0.820	50	30	in-vitro	ACEAHM
Cc1n(O)c2c([n+]1[O-])CCC/C2=N\[O-]	9007828	343021061	/nfs/dbraw/zinc/02/10/61/343021061.db2.gz	PZNASDLRBRMBFP-RMKNXTFCSA-N	-1	3	197.194	0.182	50	30		ACEAHM
Cc1nccc(/C=N/[O-])n1	12505685	343031838	/nfs/dbraw/zinc/03/18/38/343031838.db2.gz	TUOSNYDPUOFVCD-XBXARRHUSA-N	-1	3	137.142	0.593	50	30		ACEAHM
Cc1ncc(CO)c(/C=N\O)c1[O-]	13519926	343035631	/nfs/dbraw/zinc/03/56/31/343035631.db2.gz	QXKIIRAOFHLZMD-KMKOMSMNSA-N	-1	3	182.179	0.396	50	30		ACEAHM
CC1(C)N=C(/C=N/[O-])CN1O	13758179	343037211	/nfs/dbraw/zinc/03/72/11/343037211.db2.gz	BWVJSLGDLQHZAG-XVNBXDOJSA-N	-1	3	157.173	0.328	50	30		ACEAHM
[O-]c1cccc(C=Nn2cnnc2)c1	14137639	343038153	/nfs/dbraw/zinc/03/81/53/343038153.db2.gz	VQKBHLPSAZGWEG-UHFFFAOYSA-N	-1	3	188.190	0.866	50	30		ACEAHM
COc1ccc(OC)c(/C(N)=N/[O-])c1	14807435	343040277	/nfs/dbraw/zinc/04/02/77/343040277.db2.gz	YUMNPGOKYSNXLI-UHFFFAOYSA-N	-1	3	196.206	0.798	50	30		ACEAHM
CN([O-])C(=O)c1ccco1	15780037	343042714	/nfs/dbraw/zinc/04/27/14/343042714.db2.gz	KCAHIEOWHDMBKM-UHFFFAOYSA-N	-1	3	141.126	0.741	50	30	in-vitro	ACEAHM
Cc1ccc(C(=O)NO)c([O-])c1	19504662	343056787	/nfs/dbraw/zinc/05/67/87/343056787.db2.gz	GWUYSOZDSVVSQU-UHFFFAOYSA-N	-1	3	167.164	0.820	50	30		ACEAHM
CCc1c(C#N)cc[n-]c1=O	20064375	343066819	/nfs/dbraw/zinc/06/68/19/343066819.db2.gz	NMGZUKBIQFKYJF-UHFFFAOYSA-N	-1	3	148.165	0.809	50	30		ACEAHM
C#CCN1CCC[C@@H](C(=O)[O-])C1	21951542	343075941	/nfs/dbraw/zinc/07/59/41/343075941.db2.gz	XFMSYSNYSWRUAO-MRVPVSSYSA-N	-1	3	167.208	0.416	50	30		ACEAHM
N#Cc1nnc2ccc[n-]c1-2	24739595	343086264	/nfs/dbraw/zinc/08/62/64/343086264.db2.gz	NSOABZDBECYZLT-UHFFFAOYSA-N	-1	3	144.137	0.830	50	30		ACEAHM
N#Cc1n[n-]c2cccnc12	24739595	343086267	/nfs/dbraw/zinc/08/62/67/343086267.db2.gz	NSOABZDBECYZLT-UHFFFAOYSA-N	-1	3	144.137	0.830	50	30		ACEAHM
N#Cc1[n-]nc2cccnc12	24739595	343086268	/nfs/dbraw/zinc/08/62/68/343086268.db2.gz	NSOABZDBECYZLT-UHFFFAOYSA-N	-1	3	144.137	0.830	50	30		ACEAHM
N#Cc1cc(F)c(N)cc1[O-]	34332043	343116790	/nfs/dbraw/zinc/11/67/90/343116790.db2.gz	ONNXKOXERYZINB-UHFFFAOYSA-N	-1	3	152.128	0.985	50	30		ACEAHM
CC1(C)C[C@@](C)(O)N[C@H]([S-])N1	39945167	343214374	/nfs/dbraw/zinc/21/43/74/343214374.db2.gz	HMSWFBXXGOMYTB-IYSWYEEDSA-N	-1	3	176.285	0.270	50	30		ACEAHM
CC1(C)C[C@](C)(O)N[C@@H]([S-])N1	39945171	343214550	/nfs/dbraw/zinc/21/45/50/343214550.db2.gz	HMSWFBXXGOMYTB-FSPLSTOPSA-N	-1	3	176.285	0.270	50	30		ACEAHM
CCC(=O)OC[S-]	44124059	343260771	/nfs/dbraw/zinc/26/07/71/343260771.db2.gz	FZOXUVQVBQMDLT-UHFFFAOYSA-N	-1	3	120.173	0.827	50	30		ACEAHM
O=C(N[O-])[C@@H]1COc2ccccc21	69910516	343455883	/nfs/dbraw/zinc/45/58/83/343455883.db2.gz	INRMSGWUIHCTHO-SSDOTTSWSA-N	-1	3	179.175	0.668	50	30		ACEAHM
O=C(N[O-])[C@H]1COc2ccccc21	69910518	343455889	/nfs/dbraw/zinc/45/58/89/343455889.db2.gz	INRMSGWUIHCTHO-ZETCQYMHSA-N	-1	3	179.175	0.668	50	30		ACEAHM
Cc1[n-]c(=S)nc(N)c1C#N	91695965	343677972	/nfs/dbraw/zinc/67/79/72/343677972.db2.gz	XHEDRVBBYBMMNI-UHFFFAOYSA-N	-1	3	166.209	0.901	50	30		ACEAHM
Cc1cc(/C(N)=N/[O-])ccc1[N+](=O)[O-]	95628291	343684515	/nfs/dbraw/zinc/68/45/15/343684515.db2.gz	SJYZAEXSZLJKBI-UHFFFAOYSA-N	-1	3	195.178	0.998	50	30		ACEAHM
Cc1cc(/C(N)=N/[O-])no1	96300333	343695694	/nfs/dbraw/zinc/69/56/94/343695694.db2.gz	OTWRKYFOQTWFFH-UHFFFAOYSA-N	-1	3	141.130	0.078	50	30		ACEAHM
CC1=NOC(=O)C1CCC(=O)[O-]	100568301	343718924	/nfs/dbraw/zinc/71/89/24/343718924.db2.gz	DEDBUEJPFDYZIE-YFKPBYRVSA-N	-1	3	171.152	0.400	50	30	in-vitro	ACEAHM
CC1=NOC(=O)C1CCC(=O)[O-]	100568300	343719003	/nfs/dbraw/zinc/71/90/03/343719003.db2.gz	DEDBUEJPFDYZIE-RXMQYKEDSA-N	-1	3	171.152	0.400	50	30	in-vitro	ACEAHM
C#Cc1cccc2c1C(=O)[N-]C2=O	140087270	343997958	/nfs/dbraw/zinc/99/79/58/343997958.db2.gz	SFOPWTGIYVGTRL-UHFFFAOYSA-N	-1	3	171.155	0.552	50	30		ACEAHM
N#Cc1cc(C#N)[n-]n1	166756414	344288064	/nfs/dbraw/zinc/28/80/64/344288064.db2.gz	LBSASQXIHJDQCN-UHFFFAOYSA-N	-1	3	118.099	0.153	50	30		ACEAHM
[O-]N=C[C@H]1CCCO1	251531437	344856492	/nfs/dbraw/zinc/85/64/92/344856492.db2.gz	XONNUSQKKOZKSJ-RXMQYKEDSA-N	-1	3	115.132	0.625	50	30		ACEAHM
[O-]N=C[C@@H]1CCCO1	251531540	344856686	/nfs/dbraw/zinc/85/66/86/344856686.db2.gz	XONNUSQKKOZKSJ-YFKPBYRVSA-N	-1	3	115.132	0.625	50	30		ACEAHM
Cc1cc([O-])c(C#N)n1C	259867229	344951385	/nfs/dbraw/zinc/95/13/85/344951385.db2.gz	SZDDKXCVBWMISL-UHFFFAOYSA-N	-1	3	136.154	0.911	50	30		ACEAHM
[O-]c1ccc(/C=N/n2cnnc2)cc1	61052	351269285	/nfs/dbraw/zinc/26/92/85/351269285.db2.gz	NOVRDRZKUXJKNR-LFYBBSHMSA-N	-1	3	188.190	0.866	50	30		ACEAHM
[O-]c1ccccc1/C=N/n1cnnc1	61292	351269641	/nfs/dbraw/zinc/26/96/41/351269641.db2.gz	GKPHOGZVUNCBKS-LFYBBSHMSA-N	-1	3	188.190	0.866	50	30		ACEAHM
[O-]c1cccc(/C=N/n2cnnc2)c1	229060	351274488	/nfs/dbraw/zinc/27/44/88/351274488.db2.gz	VQKBHLPSAZGWEG-LFYBBSHMSA-N	-1	3	188.190	0.866	50	30		ACEAHM
[O-]N=C1C=CC(=NO)C=C1	3875735	351322824	/nfs/dbraw/zinc/32/28/24/351322824.db2.gz	LNHURPJLTHSVMU-UHFFFAOYSA-N	-1	3	138.126	0.773	50	30	in-vitro	ACEAHM
Cc1cc(=O)[n-]c(N=NC(C)C)n1	17352399	351382764	/nfs/dbraw/zinc/38/27/64/351382764.db2.gz	OMWFEMCUDFNQCW-UHFFFAOYSA-N	-1	3	180.211	0.886	50	30		ACEAHM
CC(C)CCC(=O)N[O-]	20252615	351403255	/nfs/dbraw/zinc/40/32/55/351403255.db2.gz	ZZKVSDHNRIDOOL-UHFFFAOYSA-N	-1	3	131.175	0.928	50	30	in-vitro	ACEAHM
CC(C)(NCCC#N)C(=O)[O-]	39057916	351485723	/nfs/dbraw/zinc/48/57/23/351485723.db2.gz	JUSMPLVCKLEQRY-UHFFFAOYSA-N	-1	3	156.185	0.353	50	30	in-vitro	ACEAHM
CC(C=NO)=N[O-]	254873195	371737591	/nfs/dbraw/zinc/73/75/91/371737591.db2.gz	KFTHGQZJWAXFGG-UHFFFAOYSA-N	-1	3	102.093	0.297	50	30		ACEAHM
N/C(=N/[O-])c1ccco1	16082801	409314614	/nfs/dbraw/zinc/31/46/14/409314614.db2.gz	BYRPNZFONPLHNA-UHFFFAOYSA-N	-1	3	126.115	0.374	50	30	in-vitro	ACEAHM
C=CCNC(=O)c1ccc(N)cc1[O-]	219339576	631016345	/nfs/dbraw/zinc/01/63/45/631016345.db2.gz	PDIGMQNJZZEBHY-UHFFFAOYSA-N	-1	3	192.218	0.890	50	30		ACEAHM
COc1ccc2c(c1)N([O-])C(=O)CO2	5733887	525548758	/nfs/dbraw/zinc/54/87/58/525548758.db2.gz	CBWDZYHWPNHURY-UHFFFAOYSA-N	-1	3	195.174	0.810	50	30		ACEAHM
O=C(/C=N/[O-])NC1CCCCC1	9057186	527660363	/nfs/dbraw/zinc/66/03/63/527660363.db2.gz	UURNMEKAFYQABE-RMKNXTFCSA-N	-1	3	170.212	0.895	50	30		ACEAHM