smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N/C(CS(=O)(=O)c1ccc(Cl)cc1Cl)=N\[O-]	ZINC000095929489	185031867	/nfs/dbraw/zinc/03/18/67/185031867.db2.gz	MAYLKQVREYSYHZ-UHFFFAOYSA-N	-1	1	283.136	1.514	50	30		CDEAMM
Cc1csc(-c2c([O-])cn(N=Cc3ccncc3)c2N)n1	ZINC000013727693	356354568	/nfs/dbraw/zinc/35/45/68/356354568.db2.gz	JGLMIRRUMVTMLW-UBKPWBPPSA-N	-1	1	299.359	1.393	50	30		CDEAMM
C=C(C)C[C@H](C)C(=O)N[C@@H](CCSC)c1nn[n-]n1	ZINC000585128129	931012049	/nfs/dbraw/zinc/01/20/49/931012049.db2.gz	SWIISAMBDTUYLG-UWVGGRQHSA-N	-1	1	283.401	1.712	50	30		CDEAMM
CCN(CC)c1ccc(/C=N/Nc2nc(=O)cn[n-]2)cc1	ZINC000003901918	356012825	/nfs/dbraw/zinc/01/28/25/356012825.db2.gz	PGZIMDCPRCSFFY-OQLLNIDSSA-N	-1	1	286.339	1.457	50	30		CDEAMM
C[C@@H]1CN(/C=C2\Oc3cc([O-])ccc3C2=O)C[C@@H](C)O1	ZINC000011865336	360368540	/nfs/dbraw/zinc/36/85/40/360368540.db2.gz	LNZQVTCIUDPEEP-ICDWRCRZSA-N	-1	1	275.304	1.918	50	30		CDEAMM
C=CCN1C(=O)/C(=C\c2ccccc2)C(=O)[N-]C1=S	ZINC000004742222	170009767	/nfs/dbraw/zinc/00/97/67/170009767.db2.gz	JIGJURNMZSRPRH-LUAWRHEFSA-N	-1	1	272.329	1.499	50	30		CDEAMM
CC(C)c1ncc(C(=O)N2CCC[C@@H](C#N)C2)c(=O)[n-]1	ZINC000253536671	362435110	/nfs/dbraw/zinc/43/51/10/362435110.db2.gz	KDMUDAGQWKGHPW-JTQLQIEISA-N	-1	1	274.324	1.681	50	30		CDEAMM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/O)c1	ZINC000004690765	357761451	/nfs/dbraw/zinc/76/14/51/357761451.db2.gz	YZRIURQYCIFSOM-YCRREMRBSA-N	-1	1	261.031	1.871	50	30		CDEAMM
O=c1cn[n-]c(=S)n1N=Cc1ccccc1F	ZINC000005181934	391558867	/nfs/dbraw/zinc/55/88/67/391558867.db2.gz	HLCWXWKSGFADES-WLRTZDKTSA-N	-1	1	250.258	1.322	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccccc2)c(=O)o1	ZINC000198414040	397915099	/nfs/dbraw/zinc/91/50/99/397915099.db2.gz	VPYUEWGWFJDJNO-DANTVBBOSA-N	-1	1	256.257	1.915	50	30		CDEAMM
CCOC(=O)[N-]C(=O)C(C#N)=NNc1cccc(OC)c1	ZINC000012860026	170514743	/nfs/dbraw/zinc/51/47/43/170514743.db2.gz	FXHSFULFXBFMJI-BOPFTXTBSA-N	-1	1	290.279	1.259	50	30		CDEAMM
O=[N+]([O-])c1cccc(-c2ccc(CN=Nc3nn[n-]n3)o2)c1	ZINC000004323034	356246809	/nfs/dbraw/zinc/24/68/09/356246809.db2.gz	CEYNFNFHSSBBKR-NTUHNPAUSA-N	-1	1	299.250	1.814	50	30		CDEAMM
COc1cc(/C(=N\[O-])[C@H](C)[N+](=O)[O-])cc2c1OCO2	ZINC000015084112	356406076	/nfs/dbraw/zinc/40/60/76/356406076.db2.gz	DOMDLSYYTBDDEZ-VPDTZXFGSA-N	-1	1	268.225	1.267	50	30		CDEAMM
CC(C)c1ncc(C(=O)N2CCC[C@H](C#N)C2)c(=O)[n-]1	ZINC000253536672	256892667	/nfs/dbraw/zinc/89/26/67/256892667.db2.gz	KDMUDAGQWKGHPW-SNVBAGLBSA-N	-1	1	274.324	1.681	50	30		CDEAMM
O=C1CCC(=O)C1=C([O-])C=CNCCc1ccccc1	ZINC000100704235	230392208	/nfs/dbraw/zinc/39/22/08/230392208.db2.gz	LKIBEPATLKCZCT-PKNBQFBNSA-N	-1	1	271.316	1.450	50	30		CDEAMM
COc1ccc(-n2c([O-])cc(C)c(C#N)c2=O)cc1	ZINC000101099913	357050845	/nfs/dbraw/zinc/05/08/45/357050845.db2.gz	IFFJZYDWHHTDTE-UHFFFAOYSA-N	-1	1	256.261	1.732	50	30		CDEAMM
N#Cc1c(F)cccc1OS(=O)(=O)c1c[n-]cn1	ZINC000095438646	374939667	/nfs/dbraw/zinc/93/96/67/374939667.db2.gz	LJPTVZPZWKLYGV-UHFFFAOYSA-N	-1	1	267.241	1.188	50	30		CDEAMM
Cc1[n-]c(=O)c(C#N)c(C)c1CSc1ncccn1	ZINC000000129592	169547063	/nfs/dbraw/zinc/54/70/63/169547063.db2.gz	ZVUPTUNTVCWRTE-UHFFFAOYSA-N	-1	1	272.333	1.946	50	30		CDEAMM
CC1=CC(=O)C[C@]2(C1)c1ccccc1C(=O)[N-]C2=O	ZINC000071772402	390619033	/nfs/dbraw/zinc/61/90/33/390619033.db2.gz	ADUNLLGSECSEPL-OAHLLOKOSA-N	-1	1	255.273	1.504	50	30		CDEAMM
CCN(C(C)=O)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000020506752	171228709	/nfs/dbraw/zinc/22/87/09/171228709.db2.gz	KCJDGWNUPYXAHG-UHFFFAOYSA-N	-1	1	259.261	1.704	50	30		CDEAMM
CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000001530599	355938729	/nfs/dbraw/zinc/93/87/29/355938729.db2.gz	RKWGIWYCVPQPMF-UHFFFAOYSA-N	-1	1	276.745	1.942	50	30	fda	CDEAMM
CCCNC([O-])=NS(=O)(=O)c1ccc(Cl)cc1	ZINC000001530599	355938731	/nfs/dbraw/zinc/93/87/31/355938731.db2.gz	RKWGIWYCVPQPMF-UHFFFAOYSA-N	-1	1	276.745	1.942	50	30	fda	CDEAMM
Cc1ccnc2nc(C(=O)[N-]c3sccc3C#N)nn21	ZINC000014626751	366878865	/nfs/dbraw/zinc/87/88/65/366878865.db2.gz	DHFGFHOWTDHJSY-UHFFFAOYSA-N	-1	1	284.304	1.618	50	30		CDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C(C)=O)cc1	ZINC000040116203	374303198	/nfs/dbraw/zinc/30/31/98/374303198.db2.gz	WJSLUMCITGSMHC-UHFFFAOYSA-N	-1	1	298.364	1.882	50	30		CDEAMM
C=CCN1C(=O)/C(=C/c2sccc2C)C(=O)[N-]C1=S	ZINC000004723760	170006023	/nfs/dbraw/zinc/00/60/23/170006023.db2.gz	LDBCHCVBIBATEK-VQHVLOKHSA-N	-1	1	292.385	1.869	50	30		CDEAMM
CO[C@H](CS(=O)(=O)[N-]c1cc(C#N)ccc1F)C1CC1	ZINC000585128564	931011982	/nfs/dbraw/zinc/01/19/82/931011982.db2.gz	FZWYKHKFVHINDE-CYBMUJFWSA-N	-1	1	298.339	1.864	50	30		CDEAMM
O=C1[N-]C(=S)NC(=O)/C1=C\C=NNc1ccccc1	ZINC000002161434	355962305	/nfs/dbraw/zinc/96/23/05/355962305.db2.gz	HGIASVXFDAXJML-NTUHNPAUSA-N	-1	1	274.305	1.382	50	30		CDEAMM
O=C1[N-]C(=S)NC(=O)/C1=C/C=NNc1ccccc1	ZINC000002161434	355962307	/nfs/dbraw/zinc/96/23/07/355962307.db2.gz	HGIASVXFDAXJML-NTUHNPAUSA-N	-1	1	274.305	1.382	50	30		CDEAMM
O=C1[N-]C(=S)NC(=O)C1=CC=NNc1ccccc1	ZINC000002161434	355962311	/nfs/dbraw/zinc/96/23/11/355962311.db2.gz	HGIASVXFDAXJML-NTUHNPAUSA-N	-1	1	274.305	1.382	50	30		CDEAMM
N#Cc1ccccc1N1CCN(CCC(=O)[O-])CC1	ZINC000035687081	283216330	/nfs/dbraw/zinc/21/63/30/283216330.db2.gz	WHQGYAGUPYGNCH-UHFFFAOYSA-N	-1	1	259.309	1.155	50	30		CDEAMM
C=CCn1c(Cn2ncc3ccccc3c2=O)n[n-]c1=S	ZINC000004850637	170030567	/nfs/dbraw/zinc/03/05/67/170030567.db2.gz	HXARGOZVXCMPEJ-UHFFFAOYSA-N	-1	1	299.359	1.885	50	30		CDEAMM
COC(=O)c1ccccc1C=Nn1c(C)n[n-]c1=S	ZINC000005730847	170134369	/nfs/dbraw/zinc/13/43/69/170134369.db2.gz	QSRNMTFWARHFSO-NTUHNPAUSA-N	-1	1	276.321	1.918	50	30		CDEAMM
N#Cc1cc2c(nc1N)sc1c2[nH]c([O-])cc1=O	ZINC000008767676	303186500	/nfs/dbraw/zinc/18/65/00/303186500.db2.gz	UWXISMLWLFRRQL-UHFFFAOYSA-N	-1	1	258.262	1.710	50	30		CDEAMM
O=c1ccnc(NN=Cc2ccc(Br)cc2)[n-]1	ZINC000004159000	285223674	/nfs/dbraw/zinc/22/36/74/285223674.db2.gz	COBVZOWVFUMQES-VGOFMYFVSA-N	-1	1	293.124	1.978	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C2CCCCC2)NC1=O	ZINC000005374101	170090458	/nfs/dbraw/zinc/09/04/58/170090458.db2.gz	ZVCAKYNYASXLJB-QMMMGPOBSA-N	-1	1	269.326	1.369	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccccc2)c(=O)o1	ZINC000021763033	171321209	/nfs/dbraw/zinc/32/12/09/171321209.db2.gz	VPYUEWGWFJDJNO-NPQIQWPPSA-N	-1	1	256.257	1.915	50	30		CDEAMM
O=[N+]([O-])c1cc(C=N[O-])ccc1N1CCOCC1	ZINC000252448778	280356966	/nfs/dbraw/zinc/35/69/66/280356966.db2.gz	MEVRRKYKPCBYHM-UHFFFAOYSA-N	-1	1	251.242	1.240	50	30		CDEAMM
CCNC(=S)[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000013483303	285149609	/nfs/dbraw/zinc/14/96/09/285149609.db2.gz	GUVAQUNQCMOIHP-UHFFFAOYSA-N	-1	1	278.786	1.924	50	30		CDEAMM
CCNC([S-])=NS(=O)(=O)c1ccc(Cl)cc1	ZINC000013483303	285149610	/nfs/dbraw/zinc/14/96/10/285149610.db2.gz	GUVAQUNQCMOIHP-UHFFFAOYSA-N	-1	1	278.786	1.924	50	30		CDEAMM
C/C(=N\N=C1\NC(=O)C(CC(=O)[O-])S1)c1cccs1	ZINC000004616377	169990546	/nfs/dbraw/zinc/99/05/46/169990546.db2.gz	PBLZEOZJPKEWKF-UVDXRHSJSA-N	-1	1	297.361	1.534	50	30		CDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc([N+](=O)[O-])cc2)n1	ZINC000008742072	280300899	/nfs/dbraw/zinc/30/08/99/280300899.db2.gz	NXLMOEWJQMDGNV-NTUHNPAUSA-N	-1	1	273.252	1.433	50	30		CDEAMM
Cc1n[nH]c(=S)n(N=Cc2ccc(C(=O)[O-])cc2)c1=O	ZINC000006685089	302475854	/nfs/dbraw/zinc/47/58/54/302475854.db2.gz	WTYURLVRABYZCH-AWNIVKPZSA-N	-1	1	290.304	1.190	50	30		CDEAMM
C=CCN1C(=O)/C(=C/c2ccco2)C(=O)[N-]C1=S	ZINC000000242642	739153649	/nfs/dbraw/zinc/15/36/49/739153649.db2.gz	DXCFRTSHENGZCV-VQHVLOKHSA-N	-1	1	262.290	1.092	50	30		CDEAMM
Nc1nc[n-]c(=O)c1N=Cc1ccc([N+](=O)[O-])cc1	ZINC000100929699	358837921	/nfs/dbraw/zinc/83/79/21/358837921.db2.gz	IETRZNYLKRCGQO-WLRTZDKTSA-N	-1	1	259.225	1.423	50	30		CDEAMM
C=CCN1C(=O)/C(=C/c2ccc(C)cc2)C(=O)[N-]C1=S	ZINC000000296687	391750489	/nfs/dbraw/zinc/75/04/89/391750489.db2.gz	NATFZLLOXFLTDT-FMIVXFBMSA-N	-1	1	286.356	1.808	50	30		CDEAMM
C=C(C)C[C@@H](C)C(=O)N[C@H](C)c1n[n-]c(C(=O)OCC)n1	ZINC000585127379	362060340	/nfs/dbraw/zinc/06/03/40/362060340.db2.gz	YYQCGNLBSKRQBA-NXEZZACHSA-N	-1	1	294.355	1.761	50	30		CDEAMM
C=C(C)C[C@@H](C)C(=O)N[C@H](C)c1nnc(C(=O)OCC)[n-]1	ZINC000585127379	362060344	/nfs/dbraw/zinc/06/03/44/362060344.db2.gz	YYQCGNLBSKRQBA-NXEZZACHSA-N	-1	1	294.355	1.761	50	30		CDEAMM
C=C(C)C[C@@H](C)C(=O)N[C@H](C)c1nc(C(=O)OCC)n[n-]1	ZINC000585127379	362060348	/nfs/dbraw/zinc/06/03/48/362060348.db2.gz	YYQCGNLBSKRQBA-NXEZZACHSA-N	-1	1	294.355	1.761	50	30		CDEAMM
C=C(Cl)CS(=O)(=O)[N-]C(=O)c1cccc2cn[nH]c21	ZINC000095467910	374963178	/nfs/dbraw/zinc/96/31/78/374963178.db2.gz	PQTZSTWMVYSUAD-UHFFFAOYSA-N	-1	1	299.739	1.950	50	30		CDEAMM
CC(C)[C@H]([NH2+]CC/C(=N/[O-])c1ccccc1)C(=O)[O-]	ZINC000524734632	392919755	/nfs/dbraw/zinc/91/97/55/392919755.db2.gz	XCKSPUOUNSXNJC-WIOAZZGGSA-N	-1	1	264.325	1.954	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2cccc(O)c2)c(=O)o1	ZINC000110516925	424644896	/nfs/dbraw/zinc/64/48/96/424644896.db2.gz	GCXCAUAFKHWDEE-GXMNPTEKSA-N	-1	1	272.256	1.620	50	30		CDEAMM
CSC(=S)N/N=C(\C)c1c([O-])cc(C)oc1=O	ZINC000216112239	356266380	/nfs/dbraw/zinc/26/63/80/356266380.db2.gz	LCDVDWSUALMSLI-IZZDOVSWSA-N	-1	1	272.351	1.615	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2cccs2)c(=O)o1	ZINC000003581834	358548331	/nfs/dbraw/zinc/54/83/31/358548331.db2.gz	KUCOBSFXMJXHTN-ITKZLYELSA-N	-1	1	262.286	1.976	50	30		CDEAMM
C=CCNC(=O)c1cnc(-c2ccccc2)[n-]c1=O	ZINC000019937175	364085864	/nfs/dbraw/zinc/08/58/64/364085864.db2.gz	VPURSWRWBZMNKT-UHFFFAOYSA-N	-1	1	255.277	1.353	50	30		CDEAMM
CN(C)c1ccc(C=[NH+][N-]c2nc([O-])cs2)cc1	ZINC000252589874	368220231	/nfs/dbraw/zinc/22/02/31/368220231.db2.gz	AOFVYOCIKCHIBD-UHFFFAOYSA-N	-1	1	262.338	1.306	50	30		CDEAMM
Nc1nc[n-]c(=O)c1N=Cc1ccc([N+](=O)[O-])cc1	ZINC000252610857	368649029	/nfs/dbraw/zinc/64/90/29/368649029.db2.gz	IETRZNYLKRCGQO-UHFFFAOYSA-N	-1	1	259.225	1.423	50	30		CDEAMM
COC(=O)c1cc(Br)cc(C#N)c1[O-]	ZINC000260371466	277149179	/nfs/dbraw/zinc/14/91/79/277149179.db2.gz	DRIUKXUDALQOAG-UHFFFAOYSA-N	-1	1	256.055	1.813	50	30		CDEAMM
NS(=O)(=O)c1ccc(-c2ccc(/C=N/[O-])o2)cc1	ZINC000000073539	355883494	/nfs/dbraw/zinc/88/34/94/355883494.db2.gz	KYMDYLSWIUSAIM-NTUHNPAUSA-N	-1	1	266.278	1.402	50	30		CDEAMM
COc1cc(C=NNc2ncc(C)c(=O)[n-]2)ccc1O	ZINC000004158557	356021222	/nfs/dbraw/zinc/02/12/22/356021222.db2.gz	CNOKFOUTLJMPPN-VIZOYTHASA-N	-1	1	274.280	1.239	50	30		CDEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc(C)o1	ZINC000004351525	356310524	/nfs/dbraw/zinc/31/05/24/356310524.db2.gz	IJSPRUOPSUHKRI-CULDGANSSA-N	-1	1	295.320	1.374	50	30		CDEAMM
COc1ccc(C(C)=NNc2nc(C)cc(=O)[n-]2)cc1	ZINC000016512960	356440982	/nfs/dbraw/zinc/44/09/82/356440982.db2.gz	WOZNPWGEUGSAQF-LICLKQGHSA-N	-1	1	272.308	1.923	50	30		CDEAMM
CC(=O)Nc1nc(S(=O)(=O)Cc2ccc(C)cc2)n[n-]1	ZINC000033114981	356795623	/nfs/dbraw/zinc/79/56/23/356795623.db2.gz	XAEAZCMHIUZTDB-UHFFFAOYSA-N	-1	1	294.336	1.695	50	30		CDEAMM
CC(=O)Nc1nnc(S(=O)(=O)Cc2ccc(C)cc2)[n-]1	ZINC000033114981	356795625	/nfs/dbraw/zinc/79/56/25/356795625.db2.gz	XAEAZCMHIUZTDB-UHFFFAOYSA-N	-1	1	294.336	1.695	50	30		CDEAMM
O=C1CN(N=Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[N-]1	ZINC000254305330	374053747	/nfs/dbraw/zinc/05/37/47/374053747.db2.gz	MTJUTUZGHWYGOP-UHFFFAOYSA-N	-1	1	293.151	1.268	50	30		CDEAMM
CN(C)c1ccc(C=Nc2c[nH]c(=O)[nH]c2=O)cc1	ZINC000253531745	374269260	/nfs/dbraw/zinc/26/92/60/374269260.db2.gz	GGFDLLMFKDJEAU-UHFFFAOYSA-N	-1	1	258.281	1.704	50	30		CDEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2CO)cc1	ZINC000005602701	170118522	/nfs/dbraw/zinc/11/85/22/170118522.db2.gz	LBUREJCCJVWDSV-UHFFFAOYSA-N	-1	1	288.328	1.851	50	30		CDEAMM
CC1SC(NN=Cc2cccc([N+](=O)[O-])c2)=NC1=O	ZINC000013144696	356339225	/nfs/dbraw/zinc/33/92/25/356339225.db2.gz	IPAPCBPGTDDAJH-NYYVKIQXSA-N	-1	1	278.293	1.536	50	30		CDEAMM
COC(=O)[C@@]1(Cl)C(=O)C(=C(C)[O-])C(=O)CC1(C)C	ZINC000004625881	357366121	/nfs/dbraw/zinc/36/61/21/357366121.db2.gz	PVZGPWNIGJGZFU-LBPRGKRZSA-N	-1	1	274.700	1.537	50	30		CDEAMM
COC(=O)[C@@]1(Cl)C(=O)C(C(C)=O)=C([O-])CC1(C)C	ZINC000004625881	357366122	/nfs/dbraw/zinc/36/61/22/357366122.db2.gz	PVZGPWNIGJGZFU-LBPRGKRZSA-N	-1	1	274.700	1.537	50	30		CDEAMM
Cc1cc(=[NH+]NC(=CC(=O)[O-])C(=O)[O-])c2ccccc2[nH]1	ZINC000005377284	301330715	/nfs/dbraw/zinc/33/07/15/301330715.db2.gz	ZASVYFWSVSCKEV-ATVHPVEESA-N	-1	1	287.275	1.870	50	30		CDEAMM
CO[C@H](C)CS(=O)(=O)[N-]c1cc(C#N)ccc1F	ZINC000585128835	1164215590	/nfs/dbraw/zinc/21/55/90/1164215590.db2.gz	OOBHMFVDFZMABL-MRVPVSSYSA-N	-1	1	272.301	1.474	50	30		CDEAMM
Cc1cccn2c(=O)c(/C=N/[O-])c(N3CCCC3)nc12	ZINC000003187745	375577936	/nfs/dbraw/zinc/57/79/36/375577936.db2.gz	LKRHOXPBXRMLQW-OQLLNIDSSA-N	-1	1	272.308	1.411	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C/[C@@H]2CC=CCC2)NC1=O	ZINC000004844759	170029667	/nfs/dbraw/zinc/02/96/67/170029667.db2.gz	LCXSJKUTAYWTNE-JWYMGWFMSA-N	-1	1	281.337	1.391	50	30		CDEAMM
C=CCN1C(=O)C(=CNCCCCCC)C(=O)[N-]C1=S	ZINC000019595317	777862338	/nfs/dbraw/zinc/86/23/38/777862338.db2.gz	KUTDYQRVDDSBIT-KHPPLWFESA-N	-1	1	295.408	1.470	50	30		CDEAMM
COc1ccc(C=CC(=O)C2=C([O-])COC2=O)cc1OC	ZINC000018163197	356468328	/nfs/dbraw/zinc/46/83/28/356468328.db2.gz	BRACNOSWHCPFPP-KQIUPUNMSA-N	-1	1	290.271	1.028	50	30		CDEAMM
CC(=NNc1nc(C)cc(=O)[n-]1)c1ccc(N)cc1	ZINC000252593047	368335294	/nfs/dbraw/zinc/33/52/94/368335294.db2.gz	BIKKGLWZIUKTFP-UHFFFAOYSA-N	-1	1	257.297	1.909	50	30		CDEAMM
Cc1c([C@@H]2Nc3ccccc3C(=O)N2[O-])cnn1C	ZINC000000373386	390136522	/nfs/dbraw/zinc/13/65/22/390136522.db2.gz	KMTNEQUFQXKRIF-GFCCVEGCSA-N	-1	1	258.281	1.684	50	30		CDEAMM
O=C1CO[C@@H]2Cc3ccc(Br)cc3[C@@H]2N1[O-]	ZINC000221815459	348754879	/nfs/dbraw/zinc/75/48/79/348754879.db2.gz	FQXSUQCCAHKURK-KOLCDFICSA-N	-1	1	284.109	1.663	50	30		CDEAMM
C=CCNC(=S)[N-]S(=O)(=O)c1cccs1	ZINC000002699677	355979050	/nfs/dbraw/zinc/97/90/50/355979050.db2.gz	XBJFOXHMGBEWHD-UHFFFAOYSA-N	-1	1	262.381	1.498	50	30		CDEAMM
Cc1cc(C)cc(/N=C2\NC(=O)C(CC(=O)[O-])S2)c1	ZINC000004690157	357754639	/nfs/dbraw/zinc/75/46/39/357754639.db2.gz	MDTOYMOPZGTEMM-JTQLQIEISA-N	-1	1	278.333	1.997	50	30		CDEAMM
C=CC[C@]1(C(=O)[O-])CCC[N@H+](Cc2c[nH]nc2C(=O)[O-])C1	ZINC000091725996	180242344	/nfs/dbraw/zinc/24/23/44/180242344.db2.gz	TUYJRMOGLIIESR-AWEZNQCLSA-N	-1	1	293.323	1.351	50	30		CDEAMM
COc1ccc(/C=C2/S/C(=N/[O-])NC2=O)cc1	ZINC000005558591	286267343	/nfs/dbraw/zinc/26/73/43/286267343.db2.gz	YBNAOFICFVJVBL-RMKNXTFCSA-N	-1	1	250.279	1.644	50	30		CDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc3c(c2)OCO3)n1	ZINC000006645874	170221804	/nfs/dbraw/zinc/22/18/04/170221804.db2.gz	DOQROIKOBRZDBT-MKMNVTDBSA-N	-1	1	272.264	1.253	50	30		CDEAMM
Nc1nc[n-]c(=O)c1N=Cc1ccccc1[N+](=O)[O-]	ZINC000254703561	784577329	/nfs/dbraw/zinc/57/73/29/784577329.db2.gz	XJFDARDUXRHRPK-UHFFFAOYSA-N	-1	1	259.225	1.423	50	30		CDEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NC(C)(C)C)cc1	ZINC000000373033	355907325	/nfs/dbraw/zinc/90/73/25/355907325.db2.gz	KGDPVKYFROQKNE-UHFFFAOYSA-N	-1	1	270.354	1.986	50	30		CDEAMM
Cc1ccc(S(=O)(=O)N=C([O-])NC(C)(C)C)cc1	ZINC000000373033	355907329	/nfs/dbraw/zinc/90/73/29/355907329.db2.gz	KGDPVKYFROQKNE-UHFFFAOYSA-N	-1	1	270.354	1.986	50	30		CDEAMM
C=CCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000002267262	538641658	/nfs/dbraw/zinc/64/16/58/538641658.db2.gz	JKSLHSQGBONPCN-UHFFFAOYSA-N	-1	1	254.311	1.373	50	30		CDEAMM
C=CCNC([O-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000002267262	538641664	/nfs/dbraw/zinc/64/16/64/538641664.db2.gz	JKSLHSQGBONPCN-UHFFFAOYSA-N	-1	1	254.311	1.373	50	30		CDEAMM
CCOC(=O)[N-]C(=O)C(=NNc1ccccc1)C(C)=O	ZINC000100219655	358822378	/nfs/dbraw/zinc/82/23/78/358822378.db2.gz	RYABQPQOYUCMKR-WJDWOHSUSA-N	-1	1	277.280	1.316	50	30		CDEAMM
Cc1c([C@H]2Nc3ccccc3C(=O)N2[O-])cnn1C	ZINC000000373384	301008120	/nfs/dbraw/zinc/00/81/20/301008120.db2.gz	KMTNEQUFQXKRIF-LBPRGKRZSA-N	-1	1	258.281	1.684	50	30		CDEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2ncccc2F)cc1	ZINC000095994112	185059595	/nfs/dbraw/zinc/05/95/95/185059595.db2.gz	NYNRBPOZLCHPQG-UHFFFAOYSA-N	-1	1	277.280	1.893	50	30		CDEAMM
Clc1ccc(CN=Nc2nn[n-]n2)c(Cl)c1	ZINC000003898313	356013027	/nfs/dbraw/zinc/01/30/27/356013027.db2.gz	YNLKEBROGQKJAX-NYYWCZLTSA-N	-1	1	257.084	1.953	50	30		CDEAMM
O=C([O-])CC1S/C(=N\N=C2CCCCCC2)NC1=O	ZINC000017084838	356453812	/nfs/dbraw/zinc/45/38/12/356453812.db2.gz	IWZBPGBAADIHCO-VIFPVBQESA-N	-1	1	283.353	1.759	50	30		CDEAMM
C[C@@H](C#N)[N-]S(=O)(=O)c1cccc(Cl)c1F	ZINC000095439265	357874963	/nfs/dbraw/zinc/87/49/63/357874963.db2.gz	RUEWNSUFHOFLDQ-LURJTMIESA-N	-1	1	262.693	1.669	50	30		CDEAMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@@H]1c1ccc(C)cc1	ZINC000004638166	356039293	/nfs/dbraw/zinc/03/92/93/356039293.db2.gz	RRYYQPHSPLNZJB-CYBMUJFWSA-N	-1	1	289.287	1.364	50	30		CDEAMM
CCCCC(=O)N([O-])[C@@H]1CC(=O)N(c2ccccc2)C1=O	ZINC000101115169	374154189	/nfs/dbraw/zinc/15/41/89/374154189.db2.gz	AANLCHFUPRZFDP-GFCCVEGCSA-N	-1	1	290.319	1.727	50	30		CDEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCCC2)cc1	ZINC000000002196	390595853	/nfs/dbraw/zinc/59/58/53/390595853.db2.gz	RFVJKWJDUQOEML-UHFFFAOYSA-N	-1	1	268.338	1.694	50	30	in-man	CDEAMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCCC2)cc1	ZINC000000002196	390595857	/nfs/dbraw/zinc/59/58/57/390595857.db2.gz	RFVJKWJDUQOEML-UHFFFAOYSA-N	-1	1	268.338	1.694	50	30	in-man	CDEAMM
C=CCNC(=O)CSc1nc(C)c(CC)c(=O)[n-]1	ZINC000005155383	170071727	/nfs/dbraw/zinc/07/17/27/170071727.db2.gz	NLOKDBQODYXSGA-UHFFFAOYSA-N	-1	1	267.354	1.035	50	30		CDEAMM
Cc1[nH][n-]c(=O)c1N=Nc1cccc(C(F)(F)F)c1	ZINC000013396462	374669944	/nfs/dbraw/zinc/66/99/44/374669944.db2.gz	MMAVKGDMWRUVRF-UHFFFAOYSA-N	-1	1	270.214	1.979	50	30		CDEAMM
C/C(=N\N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(C)o1	ZINC000001438327	360787667	/nfs/dbraw/zinc/78/76/67/360787667.db2.gz	IJSPRUOPSUHKRI-DUJAKZANSA-N	-1	1	295.320	1.374	50	30		CDEAMM
COc1ccc(C=Nn2cn[n-]c2=S)cc1OC	ZINC000007489177	364120188	/nfs/dbraw/zinc/12/01/88/364120188.db2.gz	AOQOZADPRUZVKW-UHFFFAOYSA-N	-1	1	264.310	1.840	50	30		CDEAMM
COc1ccc(-c2[nH]c(=S)[n-]c(=O)c2C#N)cc1	ZINC000018208974	374669635	/nfs/dbraw/zinc/66/96/35/374669635.db2.gz	PXEWDUZAXRERFW-UHFFFAOYSA-N	-1	1	259.290	1.980	50	30		CDEAMM
CCC[C@H](NC(=O)C=Cc1cccc(C#N)c1)c1nn[n-]n1	ZINC000492069568	253149497	/nfs/dbraw/zinc/14/94/97/253149497.db2.gz	SNMYQEVAJWYVKA-WSROAFLRSA-N	-1	1	296.334	1.742	50	30		CDEAMM
N#CC1=C(N)Nc2nc(N)[n-]c(=O)c2[C@@H]1c1ccccc1	ZINC000054473896	283064591	/nfs/dbraw/zinc/06/45/91/283064591.db2.gz	QYXBFOLJLVREOJ-RKDXNWHRSA-N	-1	1	280.291	1.027	50	30		CDEAMM
CCCOc1ccc(CN=Nc2nn[n-]n2)cc1OC	ZINC000004150951	375896110	/nfs/dbraw/zinc/89/61/10/375896110.db2.gz	IYYPCZAWSUKDRC-MDWZMJQESA-N	-1	1	276.300	1.443	50	30		CDEAMM
O=C1c2cccc3c2c(ccc3[N+](=O)[O-])C(=O)N1[O-]	ZINC000000335854	285018238	/nfs/dbraw/zinc/01/82/38/285018238.db2.gz	VEABBDUXRVQIQY-UHFFFAOYSA-N	-1	1	258.189	1.733	50	30		CDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000110516901	424644508	/nfs/dbraw/zinc/64/45/08/424644508.db2.gz	GNFWIWOKPJMDBY-GTBONMDNSA-N	-1	1	286.283	1.923	50	30		CDEAMM
Cc1cc(=O)[n-]c(NN=Cc2cccc([N+](=O)[O-])c2)n1	ZINC000006645739	170221942	/nfs/dbraw/zinc/22/19/42/170221942.db2.gz	DNVNCOMWYRMDOB-NTUHNPAUSA-N	-1	1	273.252	1.433	50	30		CDEAMM
Cc1nn(C)cc1[C@@H]1Nc2ccccc2C(=O)N1[O-]	ZINC000000373288	302799999	/nfs/dbraw/zinc/79/99/99/302799999.db2.gz	MMVRFYXAPFEVTA-GFCCVEGCSA-N	-1	1	258.281	1.684	50	30		CDEAMM
Cc1ccc(-c2n[n-]c(S(C)(=O)=O)c2C#N)cc1	ZINC000015919741	364371496	/nfs/dbraw/zinc/37/14/96/364371496.db2.gz	AASKSINDPUDCOG-UHFFFAOYSA-N	-1	1	261.306	1.660	50	30		CDEAMM
Cc1ccc(-c2[n-]nc(S(C)(=O)=O)c2C#N)cc1	ZINC000015919741	364371499	/nfs/dbraw/zinc/37/14/99/364371499.db2.gz	AASKSINDPUDCOG-UHFFFAOYSA-N	-1	1	261.306	1.660	50	30		CDEAMM
[O-]N=CC(=NN=CN1CCOCC1)c1ccc(F)cc1	ZINC000252622470	369177537	/nfs/dbraw/zinc/17/75/37/369177537.db2.gz	NVZMZHHYAPTAGC-UHFFFAOYSA-N	-1	1	278.287	1.350	50	30		CDEAMM
N#Cc1c(=O)[n-]cc(C=NN)c1Nc1ccccc1	ZINC000253531948	373885666	/nfs/dbraw/zinc/88/56/66/373885666.db2.gz	SRBWELGEIXBGBE-UHFFFAOYSA-N	-1	1	253.265	1.695	50	30		CDEAMM
N#Cc1c(=O)[n-]cc(/C=N/N)c1Nc1ccccc1	ZINC000000074803	355884630	/nfs/dbraw/zinc/88/46/30/355884630.db2.gz	SRBWELGEIXBGBE-CAOOACKPSA-N	-1	1	253.265	1.283	50	30		CDEAMM
[O-]/N=C1/CC/C(=N\O)c2nn(-c3ccccc3)nc21	ZINC000100342050	358827980	/nfs/dbraw/zinc/82/79/80/358827980.db2.gz	ISMAEHNPPOOFBE-CKOAPEAFSA-N	-1	1	257.253	1.418	50	30		CDEAMM
[O-]/N=C1\CC/C(=N/O)c2nn(-c3ccccc3)nc21	ZINC000100342050	358827983	/nfs/dbraw/zinc/82/79/83/358827983.db2.gz	ISMAEHNPPOOFBE-CKOAPEAFSA-N	-1	1	257.253	1.418	50	30		CDEAMM
C=CCn1c(Cc2csc(N)n2)n[n-]c1=S	ZINC000001237968	361457056	/nfs/dbraw/zinc/45/70/56/361457056.db2.gz	YIRKOLIHHIEQIC-UHFFFAOYSA-N	-1	1	253.356	1.756	50	30		CDEAMM
Brc1cccc(CN=Nc2nn[n-]n2)c1	ZINC000004150953	375896540	/nfs/dbraw/zinc/89/65/40/375896540.db2.gz	BBARPVLVHBRUQU-BJMVGYQFSA-N	-1	1	267.090	1.408	50	30		CDEAMM
O=c1c2ccccc2nc(N=NCc2cccnc2)n1[O-]	ZINC000005119017	170067617	/nfs/dbraw/zinc/06/76/17/170067617.db2.gz	ARXQSRAWRHVBOL-CXUHLZMHSA-N	-1	1	281.275	1.475	50	30		CDEAMM
CCOC(=O)/C(=N\[O-])N1CCN(c2ccccc2)CC1	ZINC000008730237	356154053	/nfs/dbraw/zinc/15/40/53/356154053.db2.gz	GDLQYVMHPHOISI-FYWRMAATSA-N	-1	1	277.324	1.159	50	30		CDEAMM
COc1ccc(/C=C2\S/C(=N/[O-])NC2=O)cc1	ZINC000033458073	286267581	/nfs/dbraw/zinc/26/75/81/286267581.db2.gz	YBNAOFICFVJVBL-TWGQIWQCSA-N	-1	1	250.279	1.644	50	30		CDEAMM
COC(=O)c1ccc(-c2[nH]c(=S)[n-]c(=O)c2C#N)cc1	ZINC000005238825	170078230	/nfs/dbraw/zinc/07/82/30/170078230.db2.gz	OUZHOTZGQDEXMO-UHFFFAOYSA-N	-1	1	287.300	1.758	50	30		CDEAMM
Cc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000006426543	170200411	/nfs/dbraw/zinc/20/04/11/170200411.db2.gz	FPGYLUZSPUFZAQ-UQDQQJHMSA-N	-1	1	291.332	1.391	50	30		CDEAMM
CCCOc1ccc(CN=Nc2nn[n-]n2)cc1OC	ZINC000249876364	342368267	/nfs/dbraw/zinc/36/82/67/342368267.db2.gz	IYYPCZAWSUKDRC-UHFFFAOYSA-N	-1	1	276.300	1.443	50	30		CDEAMM
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)ccc1O	ZINC000018168525	356468555	/nfs/dbraw/zinc/46/85/55/356468555.db2.gz	IGWYEDMOHCRVPT-VGOFMYFVSA-N	-1	1	274.280	1.239	50	30		CDEAMM
COc1ccc(/N=C2\SC(CC(=O)[O-])C(=O)N2C)cc1	ZINC000013898501	357432717	/nfs/dbraw/zinc/43/27/17/357432717.db2.gz	OCUQUUNJEWLFFE-DZOVYVGFSA-N	-1	1	294.332	1.731	50	30		CDEAMM
CCCCCCCCCS(=O)(=O)c1nc(N)n[n-]1	ZINC000101653529	364432881	/nfs/dbraw/zinc/43/28/81/364432881.db2.gz	UIUGVNRKXWEXBY-UHFFFAOYSA-N	-1	1	274.390	1.911	50	30		CDEAMM
CCCCCCCCCS(=O)(=O)c1n[n-]c(N)n1	ZINC000101653529	364432885	/nfs/dbraw/zinc/43/28/85/364432885.db2.gz	UIUGVNRKXWEXBY-UHFFFAOYSA-N	-1	1	274.390	1.911	50	30		CDEAMM
O=C(C=CNc1ccccc1O)C1=C([O-])CCCC1=O	ZINC000100460762	374157478	/nfs/dbraw/zinc/15/74/78/374157478.db2.gz	TUZOSQQFZUAUBP-HJWRWDBZSA-N	-1	1	273.288	1.825	50	30		CDEAMM
COc1ccc(-c2ccnc3c(C#N)cnn32)c([O-])c1	ZINC000095480003	374969647	/nfs/dbraw/zinc/96/96/47/374969647.db2.gz	SJCUKJFQPCRXJL-UHFFFAOYSA-N	-1	1	266.260	1.982	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C/c2cccs2)NC1=O	ZINC000005582307	170116032	/nfs/dbraw/zinc/11/60/32/170116032.db2.gz	FALAOKLSBBVLDI-IGCGCMMHSA-N	-1	1	283.334	1.144	50	30		CDEAMM
N#Cc1c2c(c[n-]c1=O)CCN2Cc1ccccc1	ZINC000008829095	294867044	/nfs/dbraw/zinc/86/70/44/294867044.db2.gz	NWZQCFJWPZRDRH-UHFFFAOYSA-N	-1	1	251.289	1.809	50	30		CDEAMM
C=CCN1CCC[C@H]1C(=O)N1CCC(CCC(=O)[O-])CC1	ZINC000426496933	360676029	/nfs/dbraw/zinc/67/60/29/360676029.db2.gz	MTQQPMGBEVKTSY-AWEZNQCLSA-N	-1	1	294.395	1.740	50	30		CDEAMM
C=CCn1c(CC[C@H](O)COCCC)n[n-]c1=S	ZINC000005738271	391527123	/nfs/dbraw/zinc/52/71/23/391527123.db2.gz	NZCVTPRHJFNFIN-JTQLQIEISA-N	-1	1	271.386	1.847	50	30		CDEAMM
S=c1[n-]ncn1N=Cc1ccc(N2CCOCC2)cc1	ZINC000013112131	361819158	/nfs/dbraw/zinc/81/91/58/361819158.db2.gz	OCVHGOBAFPJDOW-UHFFFAOYSA-N	-1	1	289.364	1.659	50	30		CDEAMM
CC(=NN=C1NC(=O)C(CC(=O)[O-])S1)c1ccco1	ZINC000006185344	539069037	/nfs/dbraw/zinc/06/90/37/539069037.db2.gz	NWYKGPYKLJWIEB-NWKJQJTJSA-N	-1	1	281.293	1.906	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccsc2)c(=O)o1	ZINC000111684753	678285020	/nfs/dbraw/zinc/28/50/20/678285020.db2.gz	RYWPDRBUCCDQJR-DLGQBQFBSA-N	-1	1	262.286	1.976	50	30		CDEAMM
C/C(=N\N=C1\NC(=O)C(CC(=O)[O-])S1)c1cccs1	ZINC000004616378	356038614	/nfs/dbraw/zinc/03/86/14/356038614.db2.gz	PBLZEOZJPKEWKF-VVESDKHQSA-N	-1	1	297.361	1.534	50	30		CDEAMM
CCN(C=CC([O-])=C1C(=O)CC(C)(C)CC1=O)CC	ZINC000100673126	284134555	/nfs/dbraw/zinc/13/45/55/284134555.db2.gz	JDVOCSGBFABFFT-BQYQJAHWSA-N	-1	1	265.353	1.985	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccsc2)c(=O)o1	ZINC000102500508	373096277	/nfs/dbraw/zinc/09/62/77/373096277.db2.gz	RYWPDRBUCCDQJR-JDGPPOGSSA-N	-1	1	262.286	1.976	50	30		CDEAMM
N#Cc1ccccc1CSc1nc(N)cc(=O)[n-]1	ZINC000005028314	170057812	/nfs/dbraw/zinc/05/78/12/170057812.db2.gz	UKACFRCZFJJGHK-UHFFFAOYSA-N	-1	1	258.306	1.516	50	30		CDEAMM
CC(C)CCNC(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000035327101	172128201	/nfs/dbraw/zinc/12/82/01/172128201.db2.gz	HYFNUPQYRWLTNZ-UHFFFAOYSA-N	-1	1	270.354	1.925	50	30		CDEAMM
CC(C)CCNC([O-])=NS(=O)(=O)c1ccccc1	ZINC000035327101	172128202	/nfs/dbraw/zinc/12/82/02/172128202.db2.gz	HYFNUPQYRWLTNZ-UHFFFAOYSA-N	-1	1	270.354	1.925	50	30		CDEAMM
CN(CC(=O)c1ccc([O-])cc1)C(=O)c1ccc(C#N)nc1	ZINC000071721329	176252891	/nfs/dbraw/zinc/25/28/91/176252891.db2.gz	SXXHHZPDXZEYNN-UHFFFAOYSA-N	-1	1	295.298	1.614	50	30		CDEAMM
CN(C)c1ccc(C=[NH+][N-]c2nc([O-])cs2)cc1	ZINC000016186359	170689607	/nfs/dbraw/zinc/68/96/07/170689607.db2.gz	AOFVYOCIKCHIBD-NTUHNPAUSA-N	-1	1	262.338	1.306	50	30		CDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000028605405	295052742	/nfs/dbraw/zinc/05/27/42/295052742.db2.gz	GNFWIWOKPJMDBY-SBJJXXPASA-N	-1	1	286.283	1.923	50	30		CDEAMM
O=C([O-])[C@@H]1CCCCN1Cc1cc(C#CCO)cs1	ZINC000828644554	1161946999	/nfs/dbraw/zinc/94/69/99/1161946999.db2.gz	DLVOOPWVENDWAM-ZDUSSCGKSA-N	-1	1	279.361	1.531	50	30		CDEAMM
CCOc1cc(C=NNc2nc(C)cc(=O)[n-]2)ccc1O	ZINC000017014828	528199669	/nfs/dbraw/zinc/19/96/69/528199669.db2.gz	LWVFJKCVSACKGN-OVCLIPMQSA-N	-1	1	288.307	1.629	50	30		CDEAMM
O=C([O-])COc1ccc(C=NNc2ccccn2)cc1	ZINC000254630424	694373400	/nfs/dbraw/zinc/37/34/00/694373400.db2.gz	GKDUBUHUIQPIBG-UHFFFAOYSA-N	-1	1	271.276	1.991	50	30		CDEAMM
CCOC(=O)[N-]C(=O)C(C#N)=NNc1ccc(OC)cc1	ZINC000003129154	355993791	/nfs/dbraw/zinc/99/37/91/355993791.db2.gz	SGZDFDCXEZIEKL-GZTJUZNOSA-N	-1	1	290.279	1.259	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccc(F)cc2)NC1=O	ZINC000004380594	356029810	/nfs/dbraw/zinc/02/98/10/356029810.db2.gz	FMXAJPBZKIEHEK-ISKYKNHCSA-N	-1	1	295.295	1.222	50	30		CDEAMM
C=CC[N-]S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N	ZINC000003664498	356689111	/nfs/dbraw/zinc/68/91/11/356689111.db2.gz	PEUPCNYSPPZDRX-UHFFFAOYSA-N	-1	1	285.756	1.688	50	30		CDEAMM
COc1cc([N+](=O)[O-])cc(/C=N/CCC(=O)[O-])c1O	ZINC000003091549	356760325	/nfs/dbraw/zinc/76/03/25/356760325.db2.gz	DQVCXWITFSWJQZ-WUXMJOGZSA-N	-1	1	268.225	1.203	50	30		CDEAMM
COCCS(=O)(=O)[N-]c1ccc(C#N)c(Cl)c1	ZINC000095447973	374948037	/nfs/dbraw/zinc/94/80/37/374948037.db2.gz	PTUWZMHHRZTRAO-UHFFFAOYSA-N	-1	1	274.729	1.600	50	30		CDEAMM
CCC[C@@H](NC(=O)C=Cc1cccc(C#N)c1)c1nn[n-]n1	ZINC000492069567	253149446	/nfs/dbraw/zinc/14/94/46/253149446.db2.gz	SNMYQEVAJWYVKA-MEJMFZKBSA-N	-1	1	296.334	1.742	50	30		CDEAMM
COc1ccc(/N=C2/SC(CC(=O)[O-])C(=O)N2C)cc1	ZINC000096488959	533251039	/nfs/dbraw/zinc/25/10/39/533251039.db2.gz	OCUQUUNJEWLFFE-NJERVBSYSA-N	-1	1	294.332	1.731	50	30		CDEAMM
O=C([O-])CC1SC(=NN=Cc2ccc(F)cc2)NC1=O	ZINC000252602954	361870239	/nfs/dbraw/zinc/87/02/39/361870239.db2.gz	FMXAJPBZKIEHEK-VIFPVBQESA-N	-1	1	295.295	1.222	50	30		CDEAMM
C=CCOc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000002903695	359292016	/nfs/dbraw/zinc/29/20/16/359292016.db2.gz	JBVWVDGJBUYIFF-UHFFFAOYSA-N	-1	1	288.328	1.166	50	30		CDEAMM
O=C1CCCC(=O)C1=C([O-])C=CNCc1ccccc1	ZINC000100710996	374157407	/nfs/dbraw/zinc/15/74/07/374157407.db2.gz	RBDXNTWPOBOMHX-MDZDMXLPSA-N	-1	1	271.316	1.797	50	30		CDEAMM
O=C1N/C(=N\[O-])S/C1=C/c1ccc([N+](=O)[O-])cc1	ZINC000005023259	284854975	/nfs/dbraw/zinc/85/49/75/284854975.db2.gz	XIFQRYJMEWTNOA-VMPITWQZSA-N	-1	1	265.250	1.544	50	30		CDEAMM
COc1ccc(C=NNc2n[n-]c(=S)[nH]2)c(OC)c1	ZINC000008473028	170336839	/nfs/dbraw/zinc/33/68/39/170336839.db2.gz	QVNOASKSCZFVQN-WUXMJOGZSA-N	-1	1	279.325	1.930	50	30		CDEAMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@@H]1c1ccc(F)cc1	ZINC000004638265	356039866	/nfs/dbraw/zinc/03/98/66/356039866.db2.gz	DTPGSPZPVXHQQY-GFCCVEGCSA-N	-1	1	293.250	1.195	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2cccs2)c(=O)o1	ZINC000003581819	358548280	/nfs/dbraw/zinc/54/82/80/358548280.db2.gz	KUCOBSFXMJXHTN-ZYOFXKKJSA-N	-1	1	262.286	1.976	50	30		CDEAMM
O=C([O-])CC1SC(=NN=Cc2ccccc2F)NC1=O	ZINC000252626630	369400845	/nfs/dbraw/zinc/40/08/45/369400845.db2.gz	RCISXQNALFJNMZ-SECBINFHSA-N	-1	1	295.295	1.222	50	30		CDEAMM
O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1[O-]	ZINC000000100308	285018168	/nfs/dbraw/zinc/01/81/68/285018168.db2.gz	MGWVYQDKZKNRAZ-UHFFFAOYSA-N	-1	1	258.189	1.733	50	30		CDEAMM
C=CCn1c2nnc([S-])n2c2ccccc2c1=O	ZINC000006054423	170172824	/nfs/dbraw/zinc/17/28/24/170172824.db2.gz	HOAFKCJEEQOECV-UHFFFAOYSA-N	-1	1	258.306	1.519	50	30		CDEAMM
C=CCN1C(=O)/C(=C/c2ccc(O)cc2)C(=O)[N-]C1=S	ZINC000000446767	275426564	/nfs/dbraw/zinc/42/65/64/275426564.db2.gz	SSQDPNRURPKDMG-DHZHZOJOSA-N	-1	1	288.328	1.205	50	30		CDEAMM
C=C(C)CN1CCN(C(=O)c2cc(C)ncc2[O-])CC1	ZINC001506416530	975156013	/nfs/dbraw/zinc/15/60/13/975156013.db2.gz	DXFVFKKQIDSMHL-UHFFFAOYSA-N	-1	1	275.352	1.430	50	30		CDEAMM
N=C(N)NN=Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1	ZINC000001406778	355935231	/nfs/dbraw/zinc/93/52/31/355935231.db2.gz	KWVCUZMSGMUFDE-FRKPEAEDSA-N	-1	1	272.264	1.462	50	30		CDEAMM
C=CCn1c(=O)[nH]c([O-])c(Cc2ccc(OC)cc2)c1=O	ZINC000000053838	361438893	/nfs/dbraw/zinc/43/88/93/361438893.db2.gz	WGDKKWSCKHRQEO-GFCCVEGCSA-N	-1	1	288.303	1.118	50	30		CDEAMM
Cc1[n-]n(C2=NCCS2)c(=O)c1N=Nc1ccccc1	ZINC000100913669	390451679	/nfs/dbraw/zinc/45/16/79/390451679.db2.gz	FFISKORZNOUWTB-WJDWOHSUSA-N	-1	1	287.348	1.775	50	30		CDEAMM
O=[N+]([O-])c1ccccc1C=C([O-])NC1=NCCS1	ZINC000005868048	170148536	/nfs/dbraw/zinc/14/85/36/170148536.db2.gz	FPNGEFVEXYTTPA-UHFFFAOYSA-N	-1	1	265.294	1.356	50	30		CDEAMM
C/C(CCC(C)C)=N\N=C1/NC(=O)C(CC(=O)[O-])S1	ZINC000006364375	170195488	/nfs/dbraw/zinc/19/54/88/170195488.db2.gz	ADFATIWGEJDJRV-MBBDXHFBSA-N	-1	1	285.369	1.861	50	30		CDEAMM
N#CCCCCCNC=C1SC(=S)[N-]C1=O	ZINC000109166158	423857806	/nfs/dbraw/zinc/85/78/06/423857806.db2.gz	ZUFYRSWUQIRZIA-BQYQJAHWSA-N	-1	1	255.368	1.649	50	30		CDEAMM
CCCCN(C)S(=O)(=O)[N-]c1ccn(CCC#N)n1	ZINC000095399689	374906614	/nfs/dbraw/zinc/90/66/14/374906614.db2.gz	CLGRJCVEYAOCJY-UHFFFAOYSA-N	-1	1	285.373	1.185	50	30		CDEAMM
C=CCn1c2c(c(=O)[n-]c1=S)CN(C(C)C)CN2	ZINC000020567753	171255131	/nfs/dbraw/zinc/25/51/31/171255131.db2.gz	MTFTXBHVDAAAMT-UHFFFAOYSA-N	-1	1	266.370	1.685	50	30		CDEAMM
COc1c(OC(C)=O)ccc(C=N[O-])c1[N+](=O)[O-]	ZINC000252620356	361868364	/nfs/dbraw/zinc/86/83/64/361868364.db2.gz	MCLSKSMSFDLZAS-UHFFFAOYSA-N	-1	1	254.198	1.337	50	30		CDEAMM
CC1CCC(=N/N=C2\NC(=O)C(CC(=O)[O-])S2)CC1	ZINC000005046759	170060351	/nfs/dbraw/zinc/06/03/51/170060351.db2.gz	SXGXKBZMAGPJMG-NHSZFOGYSA-N	-1	1	283.353	1.615	50	30		CDEAMM
CCOc1ccccc1C=NNc1nc(C)cc(=O)[n-]1	ZINC000017014824	356452059	/nfs/dbraw/zinc/45/20/59/356452059.db2.gz	HVMIVQWDZJMNAM-OQLLNIDSSA-N	-1	1	272.308	1.923	50	30		CDEAMM
C=CCn1c(=O)[nH]c([O-])c(Cc2ccc(OC)cc2)c1=O	ZINC000004535233	360777568	/nfs/dbraw/zinc/77/75/68/360777568.db2.gz	WGDKKWSCKHRQEO-LBPRGKRZSA-N	-1	1	288.303	1.118	50	30		CDEAMM
N#Cc1cccc(NC(=O)CSc2nccc(=O)[n-]2)c1	ZINC000015379053	373966924	/nfs/dbraw/zinc/96/69/24/373966924.db2.gz	SKUHWLADXINTST-UHFFFAOYSA-N	-1	1	286.316	1.372	50	30		CDEAMM
N#Cc1ccccc1NC(=O)CSc1nccc(=O)[n-]1	ZINC000018172768	374075347	/nfs/dbraw/zinc/07/53/47/374075347.db2.gz	DEXOJEXUXCUCKK-UHFFFAOYSA-N	-1	1	286.316	1.372	50	30		CDEAMM
COc1ccc(C=NNc2nc(C)cc(=O)[n-]2)c(OC)c1	ZINC000015587609	170672024	/nfs/dbraw/zinc/67/20/24/170672024.db2.gz	UTJFKPVTBULLGV-OVCLIPMQSA-N	-1	1	288.307	1.542	50	30		CDEAMM
O=C([O-])[C@H]1CCCCN1Cc1cc(C#CCO)cs1	ZINC000828644553	1161947595	/nfs/dbraw/zinc/94/75/95/1161947595.db2.gz	DLVOOPWVENDWAM-CYBMUJFWSA-N	-1	1	279.361	1.531	50	30		CDEAMM
O=C([O-])COc1ccc(C=NNc2ccccn2)cc1	ZINC000005332388	170086725	/nfs/dbraw/zinc/08/67/25/170086725.db2.gz	GKDUBUHUIQPIBG-CXUHLZMHSA-N	-1	1	271.276	1.991	50	30		CDEAMM
C=C(C)C[C@H](C)C(=O)N[C@@H](C)c1n[n-]c(C(=O)OCC)n1	ZINC000585127380	362059937	/nfs/dbraw/zinc/05/99/37/362059937.db2.gz	YYQCGNLBSKRQBA-UWVGGRQHSA-N	-1	1	294.355	1.761	50	30		CDEAMM
C=C(C)C[C@H](C)C(=O)N[C@@H](C)c1nnc(C(=O)OCC)[n-]1	ZINC000585127380	362059940	/nfs/dbraw/zinc/05/99/40/362059940.db2.gz	YYQCGNLBSKRQBA-UWVGGRQHSA-N	-1	1	294.355	1.761	50	30		CDEAMM
C=C(C)C[C@H](C)C(=O)N[C@@H](C)c1nc(C(=O)OCC)n[n-]1	ZINC000585127380	362059945	/nfs/dbraw/zinc/05/99/45/362059945.db2.gz	YYQCGNLBSKRQBA-UWVGGRQHSA-N	-1	1	294.355	1.761	50	30		CDEAMM
O=C([O-])CC1S/C(=N\N=C\c2ccccc2)NC1=O	ZINC000003061491	356134318	/nfs/dbraw/zinc/13/43/18/356134318.db2.gz	QIJOLPVMRAPYPX-PBJWJZLWSA-N	-1	1	277.305	1.083	50	30		CDEAMM
COc1cc(C=Nn2cn[n-]c2=S)ccc1O	ZINC000006793316	170244398	/nfs/dbraw/zinc/24/43/98/170244398.db2.gz	ABHWWAUAKJMQCI-LFYBBSHMSA-N	-1	1	250.283	1.537	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2cccc(O)c2)c(=O)o1	ZINC000110516929	424644413	/nfs/dbraw/zinc/64/44/13/424644413.db2.gz	GCXCAUAFKHWDEE-GEXIGZQTSA-N	-1	1	272.256	1.620	50	30		CDEAMM
C=C(C)C[C@H](C)C(=O)N[C@H](C)c1n[n-]c(C(=O)OCC)n1	ZINC000585127381	362060370	/nfs/dbraw/zinc/06/03/70/362060370.db2.gz	YYQCGNLBSKRQBA-VHSXEESVSA-N	-1	1	294.355	1.761	50	30		CDEAMM
C=C(C)C[C@H](C)C(=O)N[C@H](C)c1nnc(C(=O)OCC)[n-]1	ZINC000585127381	362060374	/nfs/dbraw/zinc/06/03/74/362060374.db2.gz	YYQCGNLBSKRQBA-VHSXEESVSA-N	-1	1	294.355	1.761	50	30		CDEAMM
C=C(C)C[C@H](C)C(=O)N[C@H](C)c1nc(C(=O)OCC)n[n-]1	ZINC000585127381	362060379	/nfs/dbraw/zinc/06/03/79/362060379.db2.gz	YYQCGNLBSKRQBA-VHSXEESVSA-N	-1	1	294.355	1.761	50	30		CDEAMM
CCOC(=O)C(N=Nc1ccccc1[O-])C(C)=O	ZINC000085397604	179049926	/nfs/dbraw/zinc/04/99/26/179049926.db2.gz	YBWWYGBBWHVWAC-KAMYIIQDSA-N	-1	1	250.254	1.312	50	30		CDEAMM
C/C(=N/NC(N)=S)c1cc2ccc([O-])cc2oc1=O	ZINC000000496326	365850401	/nfs/dbraw/zinc/85/04/01/365850401.db2.gz	JGGMVWOFVXGNGI-NSIKDUERSA-N	-1	1	277.305	1.056	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C[C@H]2CC=CCC2)NC1=O	ZINC000252511842	367680954	/nfs/dbraw/zinc/68/09/54/367680954.db2.gz	LCXSJKUTAYWTNE-IUCAKERBSA-N	-1	1	281.337	1.391	50	30		CDEAMM
COc1cc(C=Nn2cn[n-]c2=S)ccc1O	ZINC000043356856	175023710	/nfs/dbraw/zinc/02/37/10/175023710.db2.gz	ABHWWAUAKJMQCI-XGICHPGQSA-N	-1	1	250.283	1.537	50	30		CDEAMM
C[C@@H](C1CC1)N(CCC#N)C(=O)c1ncccc1[O-]	ZINC000195570951	342628845	/nfs/dbraw/zinc/62/88/45/342628845.db2.gz	LYRJFQFSZGOSSD-JTQLQIEISA-N	-1	1	259.309	1.942	50	30		CDEAMM
O=C([O-])CC1SC(=NN=Cc2cccs2)NC1=O	ZINC000252601427	368370029	/nfs/dbraw/zinc/37/00/29/368370029.db2.gz	FALAOKLSBBVLDI-ZETCQYMHSA-N	-1	1	283.334	1.144	50	30		CDEAMM
Cc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)o1	ZINC000103613671	397909343	/nfs/dbraw/zinc/90/93/43/397909343.db2.gz	MXXIFIBEFAUNGX-SNVBAGLBSA-N	-1	1	269.260	1.944	50	30		CDEAMM
C#CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl	ZINC000008225227	170325654	/nfs/dbraw/zinc/32/56/54/170325654.db2.gz	QMGMVXNIVPWWPJ-UHFFFAOYSA-N	-1	1	264.133	1.905	50	30		CDEAMM
COc1cc(C=NNc2n[n-]c(=S)[nH]2)ccc1O	ZINC000008470772	170337113	/nfs/dbraw/zinc/33/71/13/170337113.db2.gz	KDEOCDPBNBRULA-VZUCSPMQSA-N	-1	1	265.298	1.627	50	30		CDEAMM
C=CCn1c(Cn2nnc3ccccc32)n[n-]c1=S	ZINC000002523218	482201746	/nfs/dbraw/zinc/20/17/46/482201746.db2.gz	NDSVARSZOFVEEF-UHFFFAOYSA-N	-1	1	272.337	1.920	50	30		CDEAMM
COc1ccc(C=Nn2cn[n-]c2=S)cc1OC	ZINC000000256500	355899269	/nfs/dbraw/zinc/89/92/69/355899269.db2.gz	AOQOZADPRUZVKW-AWNIVKPZSA-N	-1	1	264.310	1.840	50	30		CDEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccco1	ZINC000004480300	356364905	/nfs/dbraw/zinc/36/49/05/356364905.db2.gz	NWYKGPYKLJWIEB-UVDXRHSJSA-N	-1	1	281.293	1.066	50	30		CDEAMM
N#CC1=C(N)Nc2nc(N)[n-]c(=O)c2[C@H]1c1ccccc1	ZINC000054473887	367361517	/nfs/dbraw/zinc/36/15/17/367361517.db2.gz	QYXBFOLJLVREOJ-BDAKNGLRSA-N	-1	1	280.291	1.027	50	30		CDEAMM
CCOC(=O)C=Nc1c(=O)[n-]c(=S)[nH]c1NC	ZINC000253532041	373885970	/nfs/dbraw/zinc/88/59/70/373885970.db2.gz	QKBJWBSGKAUOMN-UHFFFAOYSA-N	-1	1	256.287	1.152	50	30		CDEAMM
COc1ccc(CCNC(=O)/C(C)=N/[O-])cc1OC	ZINC000100790763	374159537	/nfs/dbraw/zinc/15/95/37/374159537.db2.gz	ONPSGXJDIUUWTG-OQLLNIDSSA-N	-1	1	266.297	1.213	50	30	biogenic	CDEAMM
C=CCOc1ccc(/C=C2/NC(=S)[N-]C2=O)cc1	ZINC000033488150	373951811	/nfs/dbraw/zinc/95/18/11/373951811.db2.gz	NNEDBPFIFLGKCT-DHZHZOJOSA-N	-1	1	260.318	1.597	50	30		CDEAMM
N#Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1	ZINC000013482057	303187270	/nfs/dbraw/zinc/18/72/70/303187270.db2.gz	RLFLBMBTRSGZJM-WAYWQWQTSA-N	-1	1	284.231	1.426	50	30		CDEAMM
C=C(C)COc1cccc(C(=O)N[C@@H](C)c2nn[n-]n2)c1	ZINC000055154198	518619433	/nfs/dbraw/zinc/61/94/33/518619433.db2.gz	OBQUNTVCBLNVBX-JTQLQIEISA-N	-1	1	287.323	1.646	50	30		CDEAMM
Cc1cccc(-c2n[n-]c(S(C)(=O)=O)c2C#N)c1	ZINC000013658421	357223869	/nfs/dbraw/zinc/22/38/69/357223869.db2.gz	IORUMHVPYMAQTL-UHFFFAOYSA-N	-1	1	261.306	1.660	50	30		CDEAMM
Cc1cccc(-c2[n-]nc(S(C)(=O)=O)c2C#N)c1	ZINC000013658421	357223871	/nfs/dbraw/zinc/22/38/71/357223871.db2.gz	IORUMHVPYMAQTL-UHFFFAOYSA-N	-1	1	261.306	1.660	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccccc2)c(=O)o1	ZINC000198414061	397915265	/nfs/dbraw/zinc/91/52/65/397915265.db2.gz	VPYUEWGWFJDJNO-WBTMPAOCSA-N	-1	1	256.257	1.915	50	30		CDEAMM
COc1ccc(C(C)=NNc2nccc(=O)[n-]2)cc1OC	ZINC000004728833	170007054	/nfs/dbraw/zinc/00/70/54/170007054.db2.gz	ULXJHIHSMBBILU-RQZCQDPDSA-N	-1	1	288.307	1.623	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C/c2cccs2)NC1=O	ZINC000005582305	170115719	/nfs/dbraw/zinc/11/57/19/170115719.db2.gz	FALAOKLSBBVLDI-AUEGDVLESA-N	-1	1	283.334	1.144	50	30		CDEAMM
N#CC1=C(N)Nc2nc(N)[n-]c(=O)c2[C@H]1c1ccccc1	ZINC000004945494	294814094	/nfs/dbraw/zinc/81/40/94/294814094.db2.gz	QYXBFOLJLVREOJ-IUCAKERBSA-N	-1	1	280.291	1.027	50	30		CDEAMM
COc1ccc(C=CC(=O)C2=C([O-])COC2=O)cc1	ZINC000017921224	295052723	/nfs/dbraw/zinc/05/27/23/295052723.db2.gz	GOXNWQRWCMETCV-LVDDQXARSA-N	-1	1	260.245	1.020	50	30	biogenic	CDEAMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@H]1c1ccccc1	ZINC000000283212	355901213	/nfs/dbraw/zinc/90/12/13/355901213.db2.gz	MGJBYEARFYIWTC-LBPRGKRZSA-N	-1	1	275.260	1.056	50	30	biogenic	CDEAMM
O=C(C=Cc1cccc(Cl)c1)C1=C([O-])COC1=O	ZINC000107780823	901577946	/nfs/dbraw/zinc/57/79/46/901577946.db2.gz	GVXAMIRIHOYAAV-ITKZLYELSA-N	-1	1	264.664	1.664	50	30		CDEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CCCCC2)cc1	ZINC000001995311	355957393	/nfs/dbraw/zinc/95/73/93/355957393.db2.gz	KJEOOPXZTLEKJY-UHFFFAOYSA-N	-1	1	297.380	1.588	50	30		CDEAMM
Cc1ccc(S(=O)(=O)N=C([O-])NN2CCCCC2)cc1	ZINC000001995311	355957396	/nfs/dbraw/zinc/95/73/96/355957396.db2.gz	KJEOOPXZTLEKJY-UHFFFAOYSA-N	-1	1	297.380	1.588	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccccc2F)NC1=O	ZINC000002187092	355963326	/nfs/dbraw/zinc/96/33/26/355963326.db2.gz	RCISXQNALFJNMZ-RGEMTFFCSA-N	-1	1	295.295	1.222	50	30		CDEAMM
COc1cc(/C(=N\[O-])[C@@H](C)[N+](=O)[O-])cc2c1OCO2	ZINC000015084110	356406143	/nfs/dbraw/zinc/40/61/43/356406143.db2.gz	DOMDLSYYTBDDEZ-NNMUPBNFSA-N	-1	1	268.225	1.267	50	30		CDEAMM
C=CCN1C(=O)C(=CNCCCC(C)C)C(=O)[N-]C1=S	ZINC000019595352	364077893	/nfs/dbraw/zinc/07/78/93/364077893.db2.gz	IAWNAZSQEYBDQV-LUAWRHEFSA-N	-1	1	295.408	1.325	50	30		CDEAMM
CN1CCN(C=NN=C(C=NO)c2ccccc2)CC1	ZINC000252598473	368357064	/nfs/dbraw/zinc/35/70/64/368357064.db2.gz	DBIUBMQXKXUKHM-UHFFFAOYSA-N	-1	1	273.340	1.126	50	30		CDEAMM
C=CCNC(=O)CSc1nc(C(F)(F)F)cc(=O)[n-]1	ZINC000005155148	170071431	/nfs/dbraw/zinc/07/14/31/170071431.db2.gz	JLOZJRWLVLQSKW-UHFFFAOYSA-N	-1	1	293.270	1.183	50	30		CDEAMM
Cc1cccn2c(=O)c(C=N[O-])c(N3CCCC3)nc12	ZINC000254821834	816899975	/nfs/dbraw/zinc/89/99/75/816899975.db2.gz	LKRHOXPBXRMLQW-UHFFFAOYSA-N	-1	1	272.308	1.411	50	30		CDEAMM
Cc1ccc(/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000001780111	355951764	/nfs/dbraw/zinc/95/17/64/355951764.db2.gz	QKEZXBBAQDLHKN-SECBINFHSA-N	-1	1	264.306	1.689	50	30		CDEAMM
O=C([O-])CC1S/C(=N\N=C2CCCCCC2)NC1=O	ZINC000017084839	356454055	/nfs/dbraw/zinc/45/40/55/356454055.db2.gz	IWZBPGBAADIHCO-SECBINFHSA-N	-1	1	283.353	1.759	50	30		CDEAMM
COc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1	ZINC000003581993	373278848	/nfs/dbraw/zinc/27/88/48/373278848.db2.gz	JINGKNVJQJWHKG-LQYUOIDQSA-N	-1	1	286.283	1.923	50	30		CDEAMM
Cn1cccc1/C=C1\[N-]S(=O)(=O)c2ccccc2C1=O	ZINC000013691981	279367691	/nfs/dbraw/zinc/36/76/91/279367691.db2.gz	SUNOXXLLJZPQTJ-XFXZXTDPSA-N	-1	1	288.328	1.541	50	30		CDEAMM
N/C(=N\[O-])c1nnn2c1CO[C@H](c1ccccc1Cl)C2	ZINC000221635701	295005807	/nfs/dbraw/zinc/00/58/07/295005807.db2.gz	GARQIEPRSDRZIP-JTQLQIEISA-N	-1	1	293.714	1.298	50	30		CDEAMM
COc1ccc(O)c(C=NNc2n[n-]c(=S)[nH]2)c1	ZINC000008472743	170336977	/nfs/dbraw/zinc/33/69/77/170336977.db2.gz	QTGDFWCQTASUEC-VZUCSPMQSA-N	-1	1	265.298	1.627	50	30		CDEAMM
C[C@H]1CN(/C=C2\Oc3cc([O-])ccc3C2=O)C[C@H](C)O1	ZINC000011865339	278390932	/nfs/dbraw/zinc/39/09/32/278390932.db2.gz	LNZQVTCIUDPEEP-VMKDRBRPSA-N	-1	1	275.304	1.918	50	30		CDEAMM
C=CCSc1nc([O-])c(CC)c(=O)n1CC=C	ZINC000016513531	361436089	/nfs/dbraw/zinc/43/60/89/361436089.db2.gz	OPJGKEUKPCYZSR-UHFFFAOYSA-N	-1	1	252.339	1.975	50	30		CDEAMM
C=CCOc1ccc(/C=C2/NC(=S)[N-]C2=O)cc1OC	ZINC000015011769	361403005	/nfs/dbraw/zinc/40/30/05/361403005.db2.gz	ISJBDVMWDSISLR-JXMROGBWSA-N	-1	1	290.344	1.605	50	30		CDEAMM
C[C@@H]1CN(/C=C2\Oc3cc([O-])ccc3C2=O)C[C@H](C)O1	ZINC000011865338	277810571	/nfs/dbraw/zinc/81/05/71/277810571.db2.gz	LNZQVTCIUDPEEP-DKYYBKFOSA-N	-1	1	275.304	1.918	50	30		CDEAMM
C=CCN1C(=O)C(=CNN2CCCCC2)C(=O)[N-]C1=S	ZINC000018039605	1165649478	/nfs/dbraw/zinc/64/94/78/1165649478.db2.gz	BGCBNNGUNDSLOZ-MDZDMXLPSA-N	-1	1	294.380	1.130	50	30		CDEAMM
CN(C)c1ccc(C=CC([O-])=C2C(=O)CCC2=O)cc1	ZINC000104976872	348743273	/nfs/dbraw/zinc/74/32/73/348743273.db2.gz	JVUGAMLTMOCPRB-VMPITWQZSA-N	-1	1	271.316	1.883	50	30		CDEAMM
Cc1cc(C)cc(/N=C2\NC(=O)C(CC(=O)[O-])S2)c1	ZINC000004690158	357754870	/nfs/dbraw/zinc/75/48/70/357754870.db2.gz	MDTOYMOPZGTEMM-SNVBAGLBSA-N	-1	1	278.333	1.997	50	30		CDEAMM
C=CCn1c(=S)[n-]nc1[C@H]1CCS(=O)(=O)C1	ZINC000004218420	360775811	/nfs/dbraw/zinc/77/58/11/360775811.db2.gz	WNAUSXGJJVMFHZ-ZETCQYMHSA-N	-1	1	259.356	1.029	50	30		CDEAMM
Cc1ccc([O-])c(C(=O)c2cnc(NC(=N)N(C)C)nc2)c1	ZINC000007991027	170312422	/nfs/dbraw/zinc/31/24/22/170312422.db2.gz	JMRAPTPJCJTJOG-UHFFFAOYSA-N	-1	1	299.334	1.229	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc(N(C)C)cc2)c(=O)o1	ZINC000019309155	846864841	/nfs/dbraw/zinc/86/48/41/846864841.db2.gz	QSJDEBQAWBVIIF-YXMGTMDOSA-N	-1	1	299.326	1.981	50	30		CDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000034460413	356814589	/nfs/dbraw/zinc/81/45/89/356814589.db2.gz	MSJLHLGPUHOYGZ-UHFFFAOYSA-N	-1	1	274.317	1.818	50	30		CDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(F)cc1	ZINC000034460413	356814594	/nfs/dbraw/zinc/81/45/94/356814594.db2.gz	MSJLHLGPUHOYGZ-UHFFFAOYSA-N	-1	1	274.317	1.818	50	30		CDEAMM
CCOC(=O)C(C#N)=N[N-]c1ccc([N+](=O)[O-])cc1	ZINC000033924371	171826543	/nfs/dbraw/zinc/82/65/43/171826543.db2.gz	RTVRUUUUWHGNMM-GXDHUFHOSA-N	-1	1	262.225	1.449	50	30		CDEAMM
COc1c(OC(C)=O)ccc(/C=N/[O-])c1[N+](=O)[O-]	ZINC000000369502	355907212	/nfs/dbraw/zinc/90/72/12/355907212.db2.gz	MCLSKSMSFDLZAS-VZUCSPMQSA-N	-1	1	254.198	1.337	50	30		CDEAMM
NC(=O)c1ccc(-c2ccc(CN=Nc3nn[n-]n3)o2)cc1	ZINC000004691486	357762128	/nfs/dbraw/zinc/76/21/28/357762128.db2.gz	MECKIHJOZZEZLG-VIZOYTHASA-N	-1	1	297.278	1.005	50	30		CDEAMM
Cc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)o1	ZINC000103613673	397909079	/nfs/dbraw/zinc/90/90/79/397909079.db2.gz	MXXIFIBEFAUNGX-JTQLQIEISA-N	-1	1	269.260	1.944	50	30		CDEAMM
O=C([O-])CC1SC(=NN=Cc2ccc(F)cc2)NC1=O	ZINC000252602953	361870442	/nfs/dbraw/zinc/87/04/42/361870442.db2.gz	FMXAJPBZKIEHEK-SECBINFHSA-N	-1	1	295.295	1.222	50	30		CDEAMM
Cc1ccc(/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000001780115	355951512	/nfs/dbraw/zinc/95/15/12/355951512.db2.gz	QKEZXBBAQDLHKN-VIFPVBQESA-N	-1	1	264.306	1.689	50	30		CDEAMM
Cc1n[n-]c(=S)n1N=Cc1ccc2c(c1)OCO2	ZINC000252636351	392247282	/nfs/dbraw/zinc/24/72/82/392247282.db2.gz	XHXAXUIYJHAEBM-UHFFFAOYSA-N	-1	1	262.294	1.860	50	30		CDEAMM
CCCc1cc(=O)[n-]c(NN=Cc2cccc(O)c2)n1	ZINC000008568318	521344432	/nfs/dbraw/zinc/34/44/32/521344432.db2.gz	KSYSMLSEHFKEOK-OQLLNIDSSA-N	-1	1	272.308	1.874	50	30		CDEAMM
CCOC(=O)C(C#N)N=Nc1ccccc1C(=O)[O-]	ZINC000002310485	373754251	/nfs/dbraw/zinc/75/42/51/373754251.db2.gz	QTKLKPFTUVLLJF-XNTDXEJSSA-N	-1	1	261.237	1.239	50	30		CDEAMM
CO[C@@H](CS(=O)(=O)[N-]c1cc(C#N)ccc1F)C1CC1	ZINC000585128565	931013508	/nfs/dbraw/zinc/01/35/08/931013508.db2.gz	FZWYKHKFVHINDE-ZDUSSCGKSA-N	-1	1	298.339	1.864	50	30		CDEAMM
COc1c(F)c(F)c(C(=O)C=C(O)C(=O)[O-])c(F)c1F	ZINC000100293401	356125682	/nfs/dbraw/zinc/12/56/82/356125682.db2.gz	YMDQCVBKEGTZKW-DUXPYHPUSA-N	-1	1	294.156	1.961	50	30		CDEAMM
C=CCN1C(=O)/C(=C\c2ccco2)C(=O)[N-]C1=S	ZINC000004742202	170009491	/nfs/dbraw/zinc/00/94/91/170009491.db2.gz	DXCFRTSHENGZCV-CLFYSBASSA-N	-1	1	262.290	1.092	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C/[C@H]2CC=CCC2)NC1=O	ZINC000004844762	170029321	/nfs/dbraw/zinc/02/93/21/170029321.db2.gz	LCXSJKUTAYWTNE-IWLYLNEASA-N	-1	1	281.337	1.391	50	30		CDEAMM
N/C(CS(=O)(=O)c1cc(Cl)ccc1Cl)=N\[O-]	ZINC000021957053	171341875	/nfs/dbraw/zinc/34/18/75/171341875.db2.gz	WNJPXDYIDJYUPO-UHFFFAOYSA-N	-1	1	283.136	1.514	50	30		CDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000110516896	424643148	/nfs/dbraw/zinc/64/31/48/424643148.db2.gz	GNFWIWOKPJMDBY-KKTNHOPESA-N	-1	1	286.283	1.923	50	30		CDEAMM
C=C(C)COc1cccc(C(=O)N[C@H](C)c2nn[n-]n2)c1	ZINC000055154200	518619122	/nfs/dbraw/zinc/61/91/22/518619122.db2.gz	OBQUNTVCBLNVBX-SNVBAGLBSA-N	-1	1	287.323	1.646	50	30		CDEAMM
CO[C@@H](C)CS(=O)(=O)[N-]c1cc(C#N)ccc1F	ZINC000585128836	1164214743	/nfs/dbraw/zinc/21/47/43/1164214743.db2.gz	OOBHMFVDFZMABL-QMMMGPOBSA-N	-1	1	272.301	1.474	50	30		CDEAMM
CC1SC(NN=Cc2cccc([N+](=O)[O-])c2)=NC1=O	ZINC000013144698	356339395	/nfs/dbraw/zinc/33/93/95/356339395.db2.gz	IPAPCBPGTDDAJH-LFKKQGMHSA-N	-1	1	278.293	1.536	50	30		CDEAMM
CCOC(=O)[N-]C(=O)C(C#N)=NNc1ccccc1	ZINC000003137888	373666287	/nfs/dbraw/zinc/66/62/87/373666287.db2.gz	WKJSRUISZVKTOM-MHWRWJLKSA-N	-1	1	260.253	1.251	50	30		CDEAMM
O=C([O-])COc1ccccc1C=NNc1ccccn1	ZINC000004982604	170048443	/nfs/dbraw/zinc/04/84/43/170048443.db2.gz	VXVPUBULTBYKSV-CXUHLZMHSA-N	-1	1	271.276	1.991	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccsc2)c(=O)o1	ZINC000111684754	679618389	/nfs/dbraw/zinc/61/83/89/679618389.db2.gz	RYWPDRBUCCDQJR-ZZKXABKFSA-N	-1	1	262.286	1.976	50	30		CDEAMM
C=CCN1C(=O)C(=Cc2cccn2C)C(=O)[N-]C1=S	ZINC000017123932	364047071	/nfs/dbraw/zinc/04/70/71/364047071.db2.gz	HHLTVSSWZNQFDY-NTMALXAHSA-N	-1	1	275.333	1.678	50	30		CDEAMM
O=C(C=C1SC(=O)[N-]C1=O)Nc1nccs1	ZINC000002594836	364589874	/nfs/dbraw/zinc/58/98/74/364589874.db2.gz	UGKZKKXPJXYVON-ONEGZZNKSA-N	-1	1	255.280	1.598	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C[C@@H]2CC=CCC2)NC1=O	ZINC000252511840	367681014	/nfs/dbraw/zinc/68/10/14/367681014.db2.gz	LCXSJKUTAYWTNE-BDAKNGLRSA-N	-1	1	281.337	1.391	50	30		CDEAMM
O=C1N/C(=N\[O-])S/C1=C/c1cccc([N+](=O)[O-])c1	ZINC000013125715	280276526	/nfs/dbraw/zinc/27/65/26/280276526.db2.gz	GIHNNNZSHXKXEU-VMPITWQZSA-N	-1	1	265.250	1.544	50	30		CDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(CO)cc1	ZINC000002516902	341991704	/nfs/dbraw/zinc/99/17/04/341991704.db2.gz	SJRHYONYKZIRPM-UHFFFAOYSA-N	-1	1	286.353	1.171	50	30	endogenous,world	CDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(CO)cc1	ZINC000002516902	341991705	/nfs/dbraw/zinc/99/17/05/341991705.db2.gz	SJRHYONYKZIRPM-UHFFFAOYSA-N	-1	1	286.353	1.171	50	30	endogenous,world	CDEAMM
CCOC(=O)C(=NNc1cccc([N+](=O)[O-])c1)C(C)=O	ZINC000017724946	356463208	/nfs/dbraw/zinc/46/32/08/356463208.db2.gz	UUJUCVROUYLVAY-KAMYIIQDSA-N	-1	1	279.252	1.515	50	30		CDEAMM
C=CC[C@@]1([C@@H](C)CCC)C(=O)[N-]C(=S)NC1=O	ZINC000000968350	361455349	/nfs/dbraw/zinc/45/53/49/361455349.db2.gz	XLOMZPUITCYLMJ-QMMMGPOBSA-N	-1	1	254.355	1.927	50	30	world	CDEAMM
C=CC[C@]1([C@@H](C)CCC)C(=O)[N-]C(=S)NC1=O	ZINC000000968350	361455358	/nfs/dbraw/zinc/45/53/58/361455358.db2.gz	XLOMZPUITCYLMJ-QMMMGPOBSA-N	-1	1	254.355	1.927	50	30	world	CDEAMM
Cc1cc(=O)[n-]c(SCC(=O)c2ccc(C#N)cc2)n1	ZINC000015379120	373966896	/nfs/dbraw/zinc/96/68/96/373966896.db2.gz	SVDKORKACBGICW-UHFFFAOYSA-N	-1	1	285.328	1.925	50	30		CDEAMM
O=C1c2c(O)cc([O-])c(O)c2C(=O)C(Cl)=C1Cl	ZINC000003985095	285014123	/nfs/dbraw/zinc/01/41/23/285014123.db2.gz	JYSPNUUGOPMAHB-UHFFFAOYSA-N	-1	1	275.043	1.872	50	30	biogenic	CDEAMM
O=C([O-])CC1S/C(=N/N=C[C@@H]2CC=CCC2)NC1=O	ZINC000252511843	367681045	/nfs/dbraw/zinc/68/10/45/367681045.db2.gz	LCXSJKUTAYWTNE-RKDXNWHRSA-N	-1	1	281.337	1.391	50	30		CDEAMM
CC(=NNc1nc(C)cc(=O)[n-]1)c1ccc(N)cc1	ZINC000008691856	170345918	/nfs/dbraw/zinc/34/59/18/170345918.db2.gz	BIKKGLWZIUKTFP-RQZCQDPDSA-N	-1	1	257.297	1.909	50	30		CDEAMM
O=C(C=Cc1cccc(Cl)c1)C1=C([O-])COC1=O	ZINC000107780820	694534947	/nfs/dbraw/zinc/53/49/47/694534947.db2.gz	GVXAMIRIHOYAAV-ZYOFXKKJSA-N	-1	1	264.664	1.664	50	30		CDEAMM
CC(=NN=C1NC(=O)C(CC(=O)[O-])S1)c1ccco1	ZINC000006185342	539069033	/nfs/dbraw/zinc/06/90/33/539069033.db2.gz	NWYKGPYKLJWIEB-BYODANBRSA-N	-1	1	281.293	1.906	50	30		CDEAMM
C=CC[C@@]1([C@H](C)CCC)C(=O)[N-]C(=S)NC1=O	ZINC000000968349	361455415	/nfs/dbraw/zinc/45/54/15/361455415.db2.gz	XLOMZPUITCYLMJ-MRVPVSSYSA-N	-1	1	254.355	1.927	50	30	world	CDEAMM
C=CC[C@]1([C@H](C)CCC)C(=O)[N-]C(=S)NC1=O	ZINC000000968349	361455421	/nfs/dbraw/zinc/45/54/21/361455421.db2.gz	XLOMZPUITCYLMJ-MRVPVSSYSA-N	-1	1	254.355	1.927	50	30	world	CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccsc2)c(=O)o1	ZINC000102500512	373096923	/nfs/dbraw/zinc/09/69/23/373096923.db2.gz	RYWPDRBUCCDQJR-QAVQXKDTSA-N	-1	1	262.286	1.976	50	30		CDEAMM
CCNC(=S)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000013544930	285149697	/nfs/dbraw/zinc/14/96/97/285149697.db2.gz	HEIXMYRJXZDATB-UHFFFAOYSA-N	-1	1	262.331	1.410	50	30		CDEAMM
CCNC([S-])=NS(=O)(=O)c1ccc(F)cc1	ZINC000013544930	285149698	/nfs/dbraw/zinc/14/96/98/285149698.db2.gz	HEIXMYRJXZDATB-UHFFFAOYSA-N	-1	1	262.331	1.410	50	30		CDEAMM
Cc1nc(S(=O)(=O)[N-]C2CC2)c(C#N)c(C)c1Cl	ZINC000004751832	170011721	/nfs/dbraw/zinc/01/17/21/170011721.db2.gz	UEMWKBYBZOCVKT-UHFFFAOYSA-N	-1	1	285.756	1.664	50	30		CDEAMM
CCc1c(C)nc(SCC(=O)Nc2nc[nH]n2)[n-]c1=O	ZINC000033175254	357761111	/nfs/dbraw/zinc/76/11/11/357761111.db2.gz	PCCJODOPQMMXFX-UHFFFAOYSA-N	-1	1	294.340	1.139	50	30		CDEAMM
CCOC(=O)N=S(=O)([O-])c1ccc([N+](=O)[O-])cc1	ZINC000000244536	359389780	/nfs/dbraw/zinc/38/97/80/359389780.db2.gz	QZYXJEYZQBVEGP-UHFFFAOYSA-N	-1	1	274.254	1.234	50	30		CDEAMM
CCOC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000000244536	359389781	/nfs/dbraw/zinc/38/97/81/359389781.db2.gz	QZYXJEYZQBVEGP-UHFFFAOYSA-N	-1	1	274.254	1.234	50	30		CDEAMM
C=CCNC(=O)CSc1nc(CCC)cc(=O)[n-]1	ZINC000016039467	361429698	/nfs/dbraw/zinc/42/96/98/361429698.db2.gz	CEAFEVCWZXHKCT-UHFFFAOYSA-N	-1	1	267.354	1.117	50	30		CDEAMM
O=C([O-])Cn1cc(/C=C\C(=O)c2ccc(O)c(F)c2)nn1	ZINC000606445062	366914135	/nfs/dbraw/zinc/91/41/35/366914135.db2.gz	KSGBHKIDJKCNND-RQOWECAXSA-N	-1	1	291.238	1.104	50	30		CDEAMM
C=CCn1c(CC2N=NC(=S)N2CC=C)n[n-]c1=S	ZINC000000985324	345255053	/nfs/dbraw/zinc/25/50/53/345255053.db2.gz	ZBTYQZDZPQLLGZ-UHFFFAOYSA-N	-1	1	294.409	1.784	50	30		CDEAMM
C=C(Cl)CS(=O)(=O)[N-]Cc1nc(C2CC2)no1	ZINC000195578772	342628969	/nfs/dbraw/zinc/62/89/69/342628969.db2.gz	HKWAZJGLOFXRBP-UHFFFAOYSA-N	-1	1	277.733	1.119	50	30		CDEAMM
N/C(=N\[O-])c1nnn2c1CO[C@@H](c1ccccc1Cl)C2	ZINC000221635644	283261358	/nfs/dbraw/zinc/26/13/58/283261358.db2.gz	GARQIEPRSDRZIP-SNVBAGLBSA-N	-1	1	293.714	1.298	50	30		CDEAMM
CC(=O)N([O-])[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000000004337	277975842	/nfs/dbraw/zinc/97/58/42/277975842.db2.gz	IWTCFIIOUXJOOV-OLZOCXBDSA-N	-1	1	276.292	1.369	50	30	in-vitro	CDEAMM
CCOC(=O)N=S(=O)([O-])c1ccccc1[N+](=O)[O-]	ZINC000000374270	363484287	/nfs/dbraw/zinc/48/42/87/363484287.db2.gz	UEAIZIBHNZNSGC-UHFFFAOYSA-N	-1	1	274.254	1.234	50	30		CDEAMM
CCOC(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000000374270	363484291	/nfs/dbraw/zinc/48/42/91/363484291.db2.gz	UEAIZIBHNZNSGC-UHFFFAOYSA-N	-1	1	274.254	1.234	50	30		CDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000028605404	295052585	/nfs/dbraw/zinc/05/25/85/295052585.db2.gz	GNFWIWOKPJMDBY-PXTSUWAFSA-N	-1	1	286.283	1.923	50	30		CDEAMM
COc1ccc(O)c(C=NNc2nc(C)cc(=O)[n-]2)c1	ZINC000254440155	734669790	/nfs/dbraw/zinc/66/97/90/734669790.db2.gz	FKKKQXHYAYABST-UHFFFAOYSA-N	-1	1	274.280	1.651	50	30		CDEAMM
O=C1CCC(=O)C1=C([O-])C=CNCCc1ccccc1	ZINC000100704232	230392203	/nfs/dbraw/zinc/39/22/03/230392203.db2.gz	LKIBEPATLKCZCT-LUAWRHEFSA-N	-1	1	271.316	1.450	50	30		CDEAMM
COc1cccc(C=NNc2nc(C)cc(=O)[n-]2)c1O	ZINC000012566202	356309602	/nfs/dbraw/zinc/30/96/02/356309602.db2.gz	VTFHWWNJAVSJAX-VGOFMYFVSA-N	-1	1	274.280	1.239	50	30		CDEAMM
C=CCN1C(=O)/C(=C\c2ccc(C)s2)C(=O)[N-]C1=S	ZINC000015856947	361426815	/nfs/dbraw/zinc/42/68/15/361426815.db2.gz	MWBFGFYGKHRXDW-YFHOEESVSA-N	-1	1	292.385	1.869	50	30		CDEAMM
O=C([O-])CC1SC(=NN=Cc2cccs2)NC1=O	ZINC000252601426	368370320	/nfs/dbraw/zinc/37/03/20/368370320.db2.gz	FALAOKLSBBVLDI-SSDOTTSWSA-N	-1	1	283.334	1.144	50	30		CDEAMM
C=CCc1cc(/C=C2\NC(=S)[N-]C2=O)cc(OC)c1O	ZINC000103621740	397909729	/nfs/dbraw/zinc/90/97/29/397909729.db2.gz	SMXOWEBIHZGJJH-POHAHGRESA-N	-1	1	290.344	1.475	50	30		CDEAMM
Cc1sc([N-]N=C2C(=O)NC(=O)NC2=O)c(C#N)c1C	ZINC000006008413	170167578	/nfs/dbraw/zinc/16/75/78/170167578.db2.gz	WIYOBCDDPXQNMB-UHFFFAOYSA-N	-1	1	291.292	1.211	50	30		CDEAMM
CC(C)OC([O-])=NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000003899385	527769649	/nfs/dbraw/zinc/76/96/49/527769649.db2.gz	LIPXGISZHNXROP-UHFFFAOYSA-N	-1	1	288.281	1.623	50	30		CDEAMM
CC(C)OC(=O)[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000003899385	527769654	/nfs/dbraw/zinc/76/96/54/527769654.db2.gz	LIPXGISZHNXROP-UHFFFAOYSA-N	-1	1	288.281	1.623	50	30		CDEAMM
C=CC[C@@]1(C(=O)[O-])CCC[N@H+](Cc2c[nH]nc2C(=O)[O-])C1	ZINC000091725998	180241832	/nfs/dbraw/zinc/24/18/32/180241832.db2.gz	TUYJRMOGLIIESR-CQSZACIVSA-N	-1	1	293.323	1.351	50	30		CDEAMM
COC(=O)[C@]1(Cl)C(=O)C(=C(C)[O-])C(=O)CC1(C)C	ZINC000004625882	390497151	/nfs/dbraw/zinc/49/71/51/390497151.db2.gz	PVZGPWNIGJGZFU-GFCCVEGCSA-N	-1	1	274.700	1.537	50	30		CDEAMM
COC(=O)[C@]1(Cl)C(=O)C(C(C)=O)=C([O-])CC1(C)C	ZINC000004625882	390497155	/nfs/dbraw/zinc/49/71/55/390497155.db2.gz	PVZGPWNIGJGZFU-GFCCVEGCSA-N	-1	1	274.700	1.537	50	30		CDEAMM
COc1cc(/C=N/n2cnnc2)cc(Br)c1[O-]	ZINC000000515538	355915277	/nfs/dbraw/zinc/91/52/77/355915277.db2.gz	YZRMFXAMPKSIIX-LNKIKWGQSA-N	-1	1	297.112	1.637	50	30		CDEAMM
C=CCn1c(-c2ccc(S(N)(=O)=O)cc2)n[n-]c1=S	ZINC000000085144	361439076	/nfs/dbraw/zinc/43/90/76/361439076.db2.gz	SIEXIOABZBRLRD-UHFFFAOYSA-N	-1	1	296.377	1.441	50	30		CDEAMM
CC(C)OC([O-])=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000000243327	169585160	/nfs/dbraw/zinc/58/51/60/169585160.db2.gz	MZFFJOOBGFNECJ-UHFFFAOYSA-N	-1	1	288.281	1.623	50	30		CDEAMM
CC(C)OC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000000243327	169585161	/nfs/dbraw/zinc/58/51/61/169585161.db2.gz	MZFFJOOBGFNECJ-UHFFFAOYSA-N	-1	1	288.281	1.623	50	30		CDEAMM
CC1=CC(=O)C[C@@]2(C1)c1ccccc1C(=O)[N-]C2=O	ZINC000071772401	390618909	/nfs/dbraw/zinc/61/89/09/390618909.db2.gz	ADUNLLGSECSEPL-HNNXBMFYSA-N	-1	1	255.273	1.504	50	30		CDEAMM
O=C1CSC(NN=Cc2cccc([N+](=O)[O-])c2)=N1	ZINC000018144445	356468442	/nfs/dbraw/zinc/46/84/42/356468442.db2.gz	YNQAVHDYELGQNG-VZUCSPMQSA-N	-1	1	264.266	1.148	50	30		CDEAMM
O=c1[nH]cnc2nc(NN=Cc3ccc(Cl)cc3)[n-]c21	ZINC000004946964	360574245	/nfs/dbraw/zinc/57/42/45/360574245.db2.gz	GUIBBOMKKOOYSI-UHFFFAOYSA-N	-1	1	288.698	1.746	50	30		CDEAMM
CCNC(=S)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000008683447	285149617	/nfs/dbraw/zinc/14/96/17/285149617.db2.gz	QKXAKHONQHLDJH-UHFFFAOYSA-N	-1	1	258.368	1.579	50	30		CDEAMM
CCNC([S-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000008683447	285149619	/nfs/dbraw/zinc/14/96/19/285149619.db2.gz	QKXAKHONQHLDJH-UHFFFAOYSA-N	-1	1	258.368	1.579	50	30		CDEAMM
C[C@H](C#N)[N-]S(=O)(=O)c1cccc(Cl)c1F	ZINC000095439266	184985578	/nfs/dbraw/zinc/98/55/78/184985578.db2.gz	RUEWNSUFHOFLDQ-ZCFIWIBFSA-N	-1	1	262.693	1.669	50	30		CDEAMM
COc1cccc(C=NNc2ncc(C)c(=O)[n-]2)c1OC	ZINC000003902033	356012774	/nfs/dbraw/zinc/01/27/74/356012774.db2.gz	ALGHQKIIYGSSDY-LZYBPNLTSA-N	-1	1	288.307	1.542	50	30		CDEAMM
COc1ccc(/N=C2\SC(CC(=O)[O-])C(=O)N2C)cc1	ZINC000013898504	357432823	/nfs/dbraw/zinc/43/28/23/357432823.db2.gz	OCUQUUNJEWLFFE-YAWLZAOSSA-N	-1	1	294.332	1.731	50	30		CDEAMM
CCc1n[nH]c([N-]S(=O)(=O)c2cccc(CC#N)c2)n1	ZINC000253429198	373736259	/nfs/dbraw/zinc/73/62/59/373736259.db2.gz	QTVLCNOEQNABBL-UHFFFAOYSA-N	-1	1	291.336	1.234	50	30		CDEAMM
C=CCOc1ccc(/C=C2\NC(=S)[N-]C2=O)cc1OC	ZINC000002931825	375375709	/nfs/dbraw/zinc/37/57/09/375375709.db2.gz	ISJBDVMWDSISLR-YFHOEESVSA-N	-1	1	290.344	1.605	50	30		CDEAMM
COc1ccc2ccccc2c1CN=Nc1nn[n-]n1	ZINC000004150945	375896284	/nfs/dbraw/zinc/89/62/84/375896284.db2.gz	ZPMSZLCEHUPBKV-RIYZIHGNSA-N	-1	1	268.280	1.808	50	30		CDEAMM
COc1ccc(C(=O)/C=C/N(C)C)c([O-])c1OC	ZINC000071772812	390618890	/nfs/dbraw/zinc/61/88/90/390618890.db2.gz	XFJBUYOVLVPJAN-BQYQJAHWSA-N	-1	1	251.282	1.667	50	30		CDEAMM
Cc1nnc(N=NCC(F)(F)C(F)(F)F)[n-]c1=O	ZINC000001097904	362541192	/nfs/dbraw/zinc/54/11/92/362541192.db2.gz	IFCYPXFHHPRUKC-XNJYKOPJSA-N	-1	1	271.149	1.481	50	30		CDEAMM
Cn1[n-]c(=O)nc1SCCOc1ccc(C#N)cc1	ZINC000029747966	356742559	/nfs/dbraw/zinc/74/25/59/356742559.db2.gz	LXXQNUSPJHNXSQ-UHFFFAOYSA-N	-1	1	276.321	1.563	50	30		CDEAMM
C=CCOc1ccc(CN=Nc2nn[n-]n2)cc1OC	ZINC000033154987	357741110	/nfs/dbraw/zinc/74/11/10/357741110.db2.gz	VMPWRPHJCVOHDD-JYRVWZFOSA-N	-1	1	274.284	1.219	50	30		CDEAMM
N#Cc1ccc(OC(=O)[N-]C(=O)C(F)(F)F)cc1	ZINC000003265159	375613210	/nfs/dbraw/zinc/61/32/10/375613210.db2.gz	BODVBPIPIZNONG-UHFFFAOYSA-N	-1	1	258.155	1.736	50	30		CDEAMM
CCOC(=O)C(N=Nc1ccccc1[O-])C(C)=O	ZINC000252638392	370207788	/nfs/dbraw/zinc/20/77/88/370207788.db2.gz	YBWWYGBBWHVWAC-UHFFFAOYSA-N	-1	1	250.254	1.312	50	30		CDEAMM
CCN1c2ccccc2C(=NNc2nc(C)cc(=O)[n-]2)C1=O	ZINC000606346855	375818082	/nfs/dbraw/zinc/81/80/82/375818082.db2.gz	HHOWNFNIJSPLEV-UHFFFAOYSA-N	-1	1	297.318	1.673	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccc(F)cc2)NC1=O	ZINC000006191824	170181950	/nfs/dbraw/zinc/18/19/50/170181950.db2.gz	FMXAJPBZKIEHEK-RGEMTFFCSA-N	-1	1	295.295	1.222	50	30		CDEAMM
Cc1cc(=O)[n-]c(NN=Cc2coc([N+](=O)[O-])c2)n1	ZINC000004729609	170007138	/nfs/dbraw/zinc/00/71/38/170007138.db2.gz	OLXULTOCTOIKFO-NYYWCZLTSA-N	-1	1	263.213	1.026	50	30		CDEAMM
C#Cc1cccc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c1	ZINC000022157491	171363213	/nfs/dbraw/zinc/36/32/13/171363213.db2.gz	UDCNSLOOJFPLCC-UHFFFAOYSA-N	-1	1	290.300	1.495	50	30		CDEAMM
C[C@@]1(C(=O)[O-])CCCN1Cc1cc(C#CCO)cs1	ZINC000534667030	328345616	/nfs/dbraw/zinc/34/56/16/328345616.db2.gz	UOFRFILYEUEIBA-AWEZNQCLSA-N	-1	1	279.361	1.531	50	30		CDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000001530703	355938759	/nfs/dbraw/zinc/93/87/59/355938759.db2.gz	JLRGJRBPOGGCBT-UHFFFAOYSA-N	-1	1	270.354	1.987	50	30	fda	CDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000001530703	355938761	/nfs/dbraw/zinc/93/87/61/355938761.db2.gz	JLRGJRBPOGGCBT-UHFFFAOYSA-N	-1	1	270.354	1.987	50	30	fda	CDEAMM
COc1ccc(C=CC(=O)C2=C([O-])COC2=O)cc1OC	ZINC000100319959	358827191	/nfs/dbraw/zinc/82/71/91/358827191.db2.gz	BRACNOSWHCPFPP-LYKUJDHUSA-N	-1	1	290.271	1.028	50	30		CDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OC)cc1	ZINC000003650636	539048104	/nfs/dbraw/zinc/04/81/04/539048104.db2.gz	IRMBSCHMQJLMEG-UHFFFAOYSA-N	-1	1	286.353	1.688	50	30		CDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(OC)cc1	ZINC000003650636	539048105	/nfs/dbraw/zinc/04/81/05/539048105.db2.gz	IRMBSCHMQJLMEG-UHFFFAOYSA-N	-1	1	286.353	1.688	50	30		CDEAMM
CCOc1cc(/C=N/n2cnnc2)cc(Cl)c1[O-]	ZINC000000436081	355911824	/nfs/dbraw/zinc/91/18/24/355911824.db2.gz	WYAHQQOGVLAJBO-PJQLUOCWSA-N	-1	1	266.688	1.918	50	30		CDEAMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@H]1c1ccc(F)cc1	ZINC000004638264	356039198	/nfs/dbraw/zinc/03/91/98/356039198.db2.gz	DTPGSPZPVXHQQY-LBPRGKRZSA-N	-1	1	293.250	1.195	50	30		CDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(O)c(O)c2O)n1	ZINC000606346863	375817554	/nfs/dbraw/zinc/81/75/54/375817554.db2.gz	IXRGWWQNQYAZHN-UHFFFAOYSA-N	-1	1	276.252	1.053	50	30		CDEAMM
COc1cccc(C=NNc2nc(C)cc(=O)[n-]2)c1OC	ZINC000017014830	356451849	/nfs/dbraw/zinc/45/18/49/356451849.db2.gz	LNLSKBCODVOBTA-OVCLIPMQSA-N	-1	1	288.307	1.954	50	30		CDEAMM
N#CC(C#N)=NNc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000004158490	303138199	/nfs/dbraw/zinc/13/81/99/303138199.db2.gz	ITAGTHBSRGMVSQ-UHFFFAOYSA-N	-1	1	259.181	1.108	50	30		CDEAMM
COc1ccc(C(C)N=Nc2nn[n-]n2)c(OC)c1	ZINC000004737803	539059408	/nfs/dbraw/zinc/05/94/08/539059408.db2.gz	WNSSINRXWJLGDI-KPKJPENVSA-N	-1	1	262.273	1.053	50	30		CDEAMM
Cc1ccsc1/C=N/N=C1/NC(=O)C(CC(=O)[O-])S1	ZINC000001154398	355929984	/nfs/dbraw/zinc/92/99/84/355929984.db2.gz	IRBAJKOAKSBOLH-FWVBMKIOSA-N	-1	1	297.361	1.453	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C2CCCCC2)NC1=O	ZINC000005374136	170090350	/nfs/dbraw/zinc/09/03/50/170090350.db2.gz	ZVCAKYNYASXLJB-MRVPVSSYSA-N	-1	1	269.326	1.369	50	30		CDEAMM
C=CCN1C(=O)/C(=C\c2ccc(C)o2)C(=O)[N-]C1=S	ZINC000015012987	170653687	/nfs/dbraw/zinc/65/36/87/170653687.db2.gz	GYYZBJKENWWPOY-YFHOEESVSA-N	-1	1	276.317	1.401	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccccc2)c(=O)o1	ZINC000021763031	171321279	/nfs/dbraw/zinc/32/12/79/171321279.db2.gz	VPYUEWGWFJDJNO-HSBSLETESA-N	-1	1	256.257	1.915	50	30		CDEAMM
CCOc1cc(C=NNc2ncc(C)c(=O)[n-]2)ccc1O	ZINC000008569197	520642425	/nfs/dbraw/zinc/64/24/25/520642425.db2.gz	YJZVEBKYDRVHCD-LZYBPNLTSA-N	-1	1	288.307	1.629	50	30		CDEAMM
Cc1nn(C)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1[O-]	ZINC000000373411	355907201	/nfs/dbraw/zinc/90/72/01/355907201.db2.gz	RGSNLKUSSKHXDK-CYBMUJFWSA-N	-1	1	272.308	1.993	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C[C@H]2CC=CCC2)NC1=O	ZINC000252511841	367680752	/nfs/dbraw/zinc/68/07/52/367680752.db2.gz	LCXSJKUTAYWTNE-DTWKUNHWSA-N	-1	1	281.337	1.391	50	30		CDEAMM
COc1ccc(-c2[nH]c(=S)[n-]c(=O)c2C#N)cc1OC	ZINC000000139313	373843726	/nfs/dbraw/zinc/84/37/26/373843726.db2.gz	FKZBBBXXTCVBEY-UHFFFAOYSA-N	-1	1	289.316	1.988	50	30		CDEAMM
C=CCOc1ccc(/C=C2\NC(=S)[N-]C2=O)cc1	ZINC000003299729	169876367	/nfs/dbraw/zinc/87/63/67/169876367.db2.gz	NNEDBPFIFLGKCT-FLIBITNWSA-N	-1	1	260.318	1.597	50	30		CDEAMM
Cc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)s1	ZINC000009109506	170363385	/nfs/dbraw/zinc/36/33/85/170363385.db2.gz	FBENZQSCNHOSSL-QOMRTYFESA-N	-1	1	297.361	1.453	50	30		CDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(C#N)cc2)n1	ZINC000606346891	375817805	/nfs/dbraw/zinc/81/78/05/375817805.db2.gz	VNLHYEIXBYEHKC-UHFFFAOYSA-N	-1	1	253.265	1.808	50	30		CDEAMM
CCCCC(=O)N([O-])[C@H]1CC(=O)N(c2ccccc2)C1=O	ZINC000005180326	170074065	/nfs/dbraw/zinc/07/40/65/170074065.db2.gz	AANLCHFUPRZFDP-LBPRGKRZSA-N	-1	1	290.319	1.727	50	30		CDEAMM
O=c1c2ccccc2nc(N=NCc2ccccc2O)n1[O-]	ZINC000005443673	170099900	/nfs/dbraw/zinc/09/99/00/170099900.db2.gz	DLZLEGQTHLAMLH-CXUHLZMHSA-N	-1	1	296.286	1.785	50	30		CDEAMM
O=c1cn[n-]c(=S)n1N=Cc1c(F)cccc1Cl	ZINC000005181940	362050225	/nfs/dbraw/zinc/05/02/25/362050225.db2.gz	AEKOXPHNFYYCNV-LNKIKWGQSA-N	-1	1	284.703	1.976	50	30		CDEAMM
Clc1cccc(Cl)c1CN=Nc1nn[n-]n1	ZINC000004412503	356339245	/nfs/dbraw/zinc/33/92/45/356339245.db2.gz	ACUQIOMWRDKLOA-NYYWCZLTSA-N	-1	1	257.084	1.953	50	30		CDEAMM
Cc1nn(C)c(C)c1[C@H]1Nc2ccccc2C(=O)N1[O-]	ZINC000000373410	302780118	/nfs/dbraw/zinc/78/01/18/302780118.db2.gz	RGSNLKUSSKHXDK-ZDUSSCGKSA-N	-1	1	272.308	1.993	50	30		CDEAMM
Cc1cccn2c(=O)c(/C=N/[O-])c(N3CCCCC3)nc12	ZINC000100305895	374157161	/nfs/dbraw/zinc/15/71/61/374157161.db2.gz	PGSNERQBACUBBO-MHWRWJLKSA-N	-1	1	286.335	1.801	50	30		CDEAMM
O=c1cn[n-]c(=S)n1N=Cc1cccc(Cl)c1	ZINC000005181936	391559107	/nfs/dbraw/zinc/55/91/07/391559107.db2.gz	YPVZLMUXQPAWPI-WLRTZDKTSA-N	-1	1	266.713	1.836	50	30		CDEAMM
Cc1cc(C(C)(C)C)cc(CN=Nc2nn[n-]n2)c1O	ZINC000004761484	170013410	/nfs/dbraw/zinc/01/34/10/170013410.db2.gz	HYTWFKCNPWRXMM-VGOFMYFVSA-N	-1	1	274.328	1.957	50	30		CDEAMM
COc1cc(C=Nn2cn[n-]c2=S)cc(OC)c1OC	ZINC000013467935	356346648	/nfs/dbraw/zinc/34/66/48/356346648.db2.gz	MSSOUWSISDFBKD-UHFFFAOYSA-N	-1	1	294.336	1.849	50	30		CDEAMM
C=C(C)COCCNC(=O)c1c([O-])cccc1F	ZINC000129793800	369248351	/nfs/dbraw/zinc/24/83/51/369248351.db2.gz	HDNPSBDCABPTPB-UHFFFAOYSA-N	-1	1	253.273	1.854	50	30		CDEAMM
N#Cc1ccccc1OCC(=O)[N-]C(=O)c1ccco1	ZINC000012512524	391385775	/nfs/dbraw/zinc/38/57/75/391385775.db2.gz	QKQCFXOEOVQTJI-UHFFFAOYSA-N	-1	1	270.244	1.487	50	30		CDEAMM
Cc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000006426544	170200529	/nfs/dbraw/zinc/20/05/29/170200529.db2.gz	FPGYLUZSPUFZAQ-FBWGLTFQSA-N	-1	1	291.332	1.391	50	30		CDEAMM
Cc1cc([O-])c(/C=C2\C(=O)C=C(C)OC2=O)c(=O)o1	ZINC000005730245	301365637	/nfs/dbraw/zinc/36/56/37/301365637.db2.gz	QHLWRNKASNGIQQ-WEVVVXLNSA-N	-1	1	262.217	1.067	50	30	biogenic	CDEAMM
Cc1ocnc1C([O-])=C(C#N)C(=O)Nc1ccccc1	ZINC000105757087	186070292	/nfs/dbraw/zinc/07/02/92/186070292.db2.gz	APCCKXAJJCVWNJ-NSHDSACASA-N	-1	1	269.260	1.944	50	30		CDEAMM
Cc1ocnc1C([O-])=C(C#N)C(=O)Nc1ccccc1	ZINC000105757085	186070466	/nfs/dbraw/zinc/07/04/66/186070466.db2.gz	APCCKXAJJCVWNJ-LLVKDONJSA-N	-1	1	269.260	1.944	50	30		CDEAMM
COc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1OC	ZINC000018024961	356465761	/nfs/dbraw/zinc/46/57/61/356465761.db2.gz	ISRIRLDNPXNRBQ-OVCLIPMQSA-N	-1	1	288.307	1.542	50	30		CDEAMM
C=CCN1CCC[C@H]1C(=O)NC1(CC(=O)[O-])CCCCC1	ZINC000426465084	360673298	/nfs/dbraw/zinc/67/32/98/360673298.db2.gz	DIWMLKUAMIUFGL-ZDUSSCGKSA-N	-1	1	294.395	1.931	50	30		CDEAMM
C=C(Cl)CSc1nc(CC(=O)OC)cc(=O)[n-]1	ZINC000006657883	170222764	/nfs/dbraw/zinc/22/27/64/170222764.db2.gz	BFXRCDCQGVXBID-UHFFFAOYSA-N	-1	1	274.729	1.330	50	30		CDEAMM
CC(=O)Nc1nc(S(=O)(=O)Cc2ccc(F)cc2)n[n-]1	ZINC000021356928	171303230	/nfs/dbraw/zinc/30/32/30/171303230.db2.gz	NJIIJTSMDVDMIK-UHFFFAOYSA-N	-1	1	298.299	1.526	50	30		CDEAMM
CC(=O)Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)[n-]1	ZINC000021356928	171303231	/nfs/dbraw/zinc/30/32/31/171303231.db2.gz	NJIIJTSMDVDMIK-UHFFFAOYSA-N	-1	1	298.299	1.526	50	30		CDEAMM
NC(=O)[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000000394112	355908576	/nfs/dbraw/zinc/90/85/76/355908576.db2.gz	RARUETBKDGBHCE-UHFFFAOYSA-N	-1	1	250.279	1.401	50	30		CDEAMM
O=C1[N-]C(=S)NC(=O)/C1=N\Nc1ccc(Cl)cc1	ZINC000006017153	356065664	/nfs/dbraw/zinc/06/56/64/356065664.db2.gz	YWXCHDXIYMJNQI-UHFFFAOYSA-N	-1	1	282.712	1.479	50	30		CDEAMM
O=C1[N-]C(=S)NC(=O)/C1=N/Nc1ccc(Cl)cc1	ZINC000006017153	356065665	/nfs/dbraw/zinc/06/56/65/356065665.db2.gz	YWXCHDXIYMJNQI-UHFFFAOYSA-N	-1	1	282.712	1.479	50	30		CDEAMM
COc1ccc([O-])c(C(=O)C=C(N)C(F)(F)F)c1	ZINC000004551810	356404109	/nfs/dbraw/zinc/40/41/09/356404109.db2.gz	LREGBJMEBCZHKK-YHYXMXQVSA-N	-1	1	261.199	1.988	50	30		CDEAMM
C#CCNC(=O)c1cc(Br)ccc1[O-]	ZINC000036664403	358392990	/nfs/dbraw/zinc/39/29/90/358392990.db2.gz	SLBMUEUPFKKTTR-UHFFFAOYSA-N	-1	1	254.083	1.518	50	30		CDEAMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@H]1c1ccc(C)cc1	ZINC000004638164	390154901	/nfs/dbraw/zinc/15/49/01/390154901.db2.gz	RRYYQPHSPLNZJB-ZDUSSCGKSA-N	-1	1	289.287	1.364	50	30		CDEAMM
COc1ccc(C(C)N=Nc2nn[n-]n2)cc1OC	ZINC000004737819	170008376	/nfs/dbraw/zinc/00/83/76/170008376.db2.gz	YZHVKSRBJXUFNV-GHXNOFRVSA-N	-1	1	262.273	1.053	50	30		CDEAMM
N#Cc1c(=O)[n-]c([O-])c2c1CC[N@@H+](C1CCCCC1)C2	ZINC000009331979	303174145	/nfs/dbraw/zinc/17/41/45/303174145.db2.gz	UNZQLMCCQZDINO-UHFFFAOYSA-N	-1	1	273.336	1.643	50	30		CDEAMM
C#CCN(C(=O)c1c[n-]c2c(cnn2C)c1=O)C1CCCC1	ZINC000096004568	185063248	/nfs/dbraw/zinc/06/32/48/185063248.db2.gz	IKQYSSCPZRJQHW-UHFFFAOYSA-N	-1	1	298.346	1.280	50	30		CDEAMM
COc1ccc(OC)c(C=NNc2nc(C)cc(=O)[n-]2)c1	ZINC000015923655	356427254	/nfs/dbraw/zinc/42/72/54/356427254.db2.gz	JETQFFXNPGFSNB-OVCLIPMQSA-N	-1	1	288.307	1.542	50	30		CDEAMM
Cc1nn(C)cc1[C@H]1Nc2ccccc2C(=O)N1[O-]	ZINC000000373285	359633834	/nfs/dbraw/zinc/63/38/34/359633834.db2.gz	MMVRFYXAPFEVTA-LBPRGKRZSA-N	-1	1	258.281	1.684	50	30		CDEAMM
CCOC(=O)[N-]C(=O)C(C#N)=NNc1cccc(Cl)c1	ZINC000005325813	170085740	/nfs/dbraw/zinc/08/57/40/170085740.db2.gz	SQHROYQWWZYWAP-YVLHZVERSA-N	-1	1	294.698	1.904	50	30		CDEAMM
C=CCn1c(CC[C@@H](O)COCCC)n[n-]c1=S	ZINC000005738261	356059825	/nfs/dbraw/zinc/05/98/25/356059825.db2.gz	NZCVTPRHJFNFIN-SNVBAGLBSA-N	-1	1	271.386	1.847	50	30		CDEAMM
COc1ccc(C=CC([O-])=C2C(=O)CCC2=O)cc1OC	ZINC000100319966	358826887	/nfs/dbraw/zinc/82/68/87/358826887.db2.gz	VCSHSUFPIRWGPS-HWKANZROSA-N	-1	1	288.299	1.834	50	30		CDEAMM
CC#CCNC(=O)c1ccc(Br)c([O-])c1	ZINC000095979829	391183547	/nfs/dbraw/zinc/18/35/47/391183547.db2.gz	KYDIRFHOFYBJSD-UHFFFAOYSA-N	-1	1	268.110	1.908	50	30		CDEAMM
COCc1cc(=O)[n-]c(Nc2ccc(C#N)cc2)n1	ZINC000041598322	260184583	/nfs/dbraw/zinc/18/45/83/260184583.db2.gz	HIPNAOGIRWDFLB-UHFFFAOYSA-N	-1	1	256.265	1.532	50	30		CDEAMM
C=CCN1C(=O)/C(=C/c2ccc(C)o2)C(=O)[N-]C1=S	ZINC000000446873	361984635	/nfs/dbraw/zinc/98/46/35/361984635.db2.gz	GYYZBJKENWWPOY-JXMROGBWSA-N	-1	1	276.317	1.401	50	30		CDEAMM
COc1ccccc1C=NNc1nc(C)cc(=O)[n-]1	ZINC000013303719	356342685	/nfs/dbraw/zinc/34/26/85/356342685.db2.gz	IMVWTINQRZDOGZ-RIYZIHGNSA-N	-1	1	258.281	1.533	50	30		CDEAMM
COc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1	ZINC000003582005	373278693	/nfs/dbraw/zinc/27/86/93/373278693.db2.gz	JINGKNVJQJWHKG-LFAOLKIESA-N	-1	1	286.283	1.923	50	30		CDEAMM
CC(C)[C@@H]([NH2+]CC/C(=N/[O-])c1ccccc1)C(=O)[O-]	ZINC000524734631	256784403	/nfs/dbraw/zinc/78/44/03/256784403.db2.gz	XCKSPUOUNSXNJC-OPCAMPFDSA-N	-1	1	264.325	1.954	50	30		CDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccccc2[N+](=O)[O-])n1	ZINC000007891468	170306367	/nfs/dbraw/zinc/30/63/67/170306367.db2.gz	XAAXCKMMGKZWHA-NTUHNPAUSA-N	-1	1	273.252	1.433	50	30		CDEAMM
N#Cc1c(=O)[nH]c(SCC(=O)[O-])nc1-c1ccccc1	ZINC000009691994	170384555	/nfs/dbraw/zinc/38/45/55/170384555.db2.gz	FQYBCMGOJGXTEB-UHFFFAOYSA-N	-1	1	287.300	1.898	50	30		CDEAMM
COC(=O)c1cc([O-])cc(C#N)c1Br	ZINC000263623943	359030879	/nfs/dbraw/zinc/03/08/79/359030879.db2.gz	MADJYCFPNHFHRK-UHFFFAOYSA-N	-1	1	256.055	1.813	50	30		CDEAMM
CCOc1cc(CN=Nc2nn[n-]n2)cc(Cl)c1O	ZINC000101898573	364738640	/nfs/dbraw/zinc/73/86/40/364738640.db2.gz	GNYSTVLTTSFNCC-LFYBBSHMSA-N	-1	1	282.691	1.403	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C/[C@H]2CC=CCC2)NC1=O	ZINC000004844760	170029502	/nfs/dbraw/zinc/02/95/02/170029502.db2.gz	LCXSJKUTAYWTNE-KWMFLURBSA-N	-1	1	281.337	1.391	50	30		CDEAMM
C=CCn1c([O-])c(C(=O)CCCCCC)c(=O)[nH]c1=O	ZINC000006499000	170207396	/nfs/dbraw/zinc/20/73/96/170207396.db2.gz	LDJJIVRJQPUXJG-UHFFFAOYSA-N	-1	1	280.324	1.581	50	30		CDEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2ccncc2F)cn1	ZINC000095994060	185059506	/nfs/dbraw/zinc/05/95/06/185059506.db2.gz	BGWRDVIQWPWXBV-UHFFFAOYSA-N	-1	1	278.268	1.288	50	30		CDEAMM
O=C([O-])CC1SC(=NN=Cc2ccccc2F)NC1=O	ZINC000252626631	369400809	/nfs/dbraw/zinc/40/08/09/369400809.db2.gz	RCISXQNALFJNMZ-VIFPVBQESA-N	-1	1	295.295	1.222	50	30		CDEAMM
COc1ccc(C(C)=NNc2n[n-]c(=S)[nH]2)cc1	ZINC000005895920	170151507	/nfs/dbraw/zinc/15/15/07/170151507.db2.gz	IPAKKCCVJXATBA-NTUHNPAUSA-N	-1	1	263.326	1.938	50	30		CDEAMM
COc1ccc(C([O-])=C2C(C#N)(C#N)C2(C#N)C#N)cc1	ZINC000006668806	170224433	/nfs/dbraw/zinc/22/44/33/170224433.db2.gz	DNNZDTVTFLRJBA-UHFFFAOYSA-N	-1	1	276.255	1.575	50	30		CDEAMM
Cc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)s1	ZINC000009109507	170363436	/nfs/dbraw/zinc/36/34/36/170363436.db2.gz	FBENZQSCNHOSSL-HRRMIQFSSA-N	-1	1	297.361	1.453	50	30		CDEAMM
C/C(=N\NC(N)=S)c1cc2ccc([O-])cc2oc1=O	ZINC000013638674	724402774	/nfs/dbraw/zinc/40/27/74/724402774.db2.gz	JGGMVWOFVXGNGI-MKMNVTDBSA-N	-1	1	277.305	1.056	50	30		CDEAMM
N#Cc1ccc(CSc2nc(N)cc(=O)[n-]2)cc1	ZINC000013424512	374669347	/nfs/dbraw/zinc/66/93/47/374669347.db2.gz	HFAJTLULPCTUHP-UHFFFAOYSA-N	-1	1	258.306	1.516	50	30		CDEAMM
CCOC(=O)[N-]C(=O)C(C#N)=NNc1ccc(F)cc1	ZINC000003105075	355994375	/nfs/dbraw/zinc/99/43/75/355994375.db2.gz	JIIDPSPQDAXAGC-LICLKQGHSA-N	-1	1	278.243	1.390	50	30		CDEAMM
COc1ccc(C=CC(=O)C2=C([O-])COC2=O)cc1	ZINC000100761062	295052503	/nfs/dbraw/zinc/05/25/03/295052503.db2.gz	GOXNWQRWCMETCV-WXJAXGNASA-N	-1	1	260.245	1.020	50	30	biogenic	CDEAMM
C[C@H](C1CC1)N(CCC#N)C(=O)c1ncccc1[O-]	ZINC000195570958	342628828	/nfs/dbraw/zinc/62/88/28/342628828.db2.gz	LYRJFQFSZGOSSD-SNVBAGLBSA-N	-1	1	259.309	1.942	50	30		CDEAMM
O=C1CO[C@H]2Cc3ccc(Br)cc3[C@H]2N1[O-]	ZINC000143158700	348752308	/nfs/dbraw/zinc/75/23/08/348752308.db2.gz	FQXSUQCCAHKURK-GXSJLCMTSA-N	-1	1	284.109	1.663	50	30		CDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	ZINC000001764156	355951670	/nfs/dbraw/zinc/95/16/70/355951670.db2.gz	VDTNNGKXZGSZIP-UHFFFAOYSA-N	-1	1	271.342	1.261	50	30	in-man	CDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(N)cc1	ZINC000001764156	355951673	/nfs/dbraw/zinc/95/16/73/355951673.db2.gz	VDTNNGKXZGSZIP-UHFFFAOYSA-N	-1	1	271.342	1.261	50	30	in-man	CDEAMM
CC(C)=N[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000016698241	356445764	/nfs/dbraw/zinc/44/57/64/356445764.db2.gz	SBNYNTYNEJTMQO-UHFFFAOYSA-N	-1	1	257.271	1.269	50	30		CDEAMM
COCc1cc(C=Nn2cn[n-]c2=S)ccc1OC	ZINC000008469371	170336723	/nfs/dbraw/zinc/33/67/23/170336723.db2.gz	AYJAVSXELHNXCV-MKMNVTDBSA-N	-1	1	278.337	1.978	50	30		CDEAMM
Cc1cnc(C[N-]S(=O)(=O)c2cccc(F)c2C#N)o1	ZINC000095433326	374934094	/nfs/dbraw/zinc/93/40/94/374934094.db2.gz	GTYTZKCMXPEFRR-UHFFFAOYSA-N	-1	1	295.295	1.472	50	30		CDEAMM
O=C1CCCC(=O)C1=C([O-])C=CNCc1ccccc1	ZINC000100435845	261185178	/nfs/dbraw/zinc/18/51/78/261185178.db2.gz	RBDXNTWPOBOMHX-KTKRTIGZSA-N	-1	1	271.316	1.797	50	30		CDEAMM
C=CCn1c(=O)c2ccc(C(=O)[O-])cc2[nH]c1=S	ZINC000003393997	277894123	/nfs/dbraw/zinc/89/41/23/277894123.db2.gz	IQUIBCXRPSGZSK-UHFFFAOYSA-N	-1	1	262.290	1.569	50	30		CDEAMM
C=CCc1c(C)nc(N2CCSCC2)[n-]c1=O	ZINC000013468230	356346775	/nfs/dbraw/zinc/34/67/75/356346775.db2.gz	PTISLMZIZXHYNI-UHFFFAOYSA-N	-1	1	251.355	1.360	50	30		CDEAMM
CCOc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1	ZINC000015587623	356420901	/nfs/dbraw/zinc/42/09/01/356420901.db2.gz	SCPKNCNCZYKCFN-OQLLNIDSSA-N	-1	1	272.308	1.923	50	30		CDEAMM
C=CCn1c(=S)[n-]nc1[C@@H]1CCS(=O)(=O)C1	ZINC000004218419	360776409	/nfs/dbraw/zinc/77/64/09/360776409.db2.gz	WNAUSXGJJVMFHZ-SSDOTTSWSA-N	-1	1	259.356	1.029	50	30		CDEAMM
C=CCOc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1	ZINC000004093723	375867105	/nfs/dbraw/zinc/86/71/05/375867105.db2.gz	LTJWLMSYUFSYOJ-UHFFFAOYSA-N	-1	1	288.328	1.166	50	30		CDEAMM
C=CCOC(=O)CSc1nc(C)c(CC)c(=O)[n-]1	ZINC000019899142	348746418	/nfs/dbraw/zinc/74/64/18/348746418.db2.gz	LRPLPUBRGFSJBT-UHFFFAOYSA-N	-1	1	268.338	1.462	50	30		CDEAMM
N#CC1=C(N)Nc2nc(N)[n-]c(=O)c2[C@@H]1c1ccccc1	ZINC000004945495	283055676	/nfs/dbraw/zinc/05/56/76/283055676.db2.gz	QYXBFOLJLVREOJ-DTWKUNHWSA-N	-1	1	280.291	1.027	50	30		CDEAMM
COC(=O)C(Cl)=N[N-]c1ccccc1[N+](=O)[O-]	ZINC000101634703	363968663	/nfs/dbraw/zinc/96/86/63/363968663.db2.gz	MMNTWYIQEDRPRS-WQLSENKSSA-N	-1	1	257.633	1.732	50	30		CDEAMM
COC(=O)c1ccc(Br)c(C#N)c1[O-]	ZINC000307652938	374073565	/nfs/dbraw/zinc/07/35/65/374073565.db2.gz	ORJCUVYDXXUWGH-UHFFFAOYSA-N	-1	1	256.055	1.813	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C/[C@@H]2CC=CCC2)NC1=O	ZINC000004844761	170029367	/nfs/dbraw/zinc/02/93/67/170029367.db2.gz	LCXSJKUTAYWTNE-CNPDAFSZSA-N	-1	1	281.337	1.391	50	30		CDEAMM
C=CCn1c(CNC(=O)c2ccco2)n[n-]c1=S	ZINC000006614134	170219558	/nfs/dbraw/zinc/21/95/58/170219558.db2.gz	CYGDWCBDGIELSE-UHFFFAOYSA-N	-1	1	264.310	1.650	50	30		CDEAMM
CC(=O)Nc1nc(S(=O)(=O)Cc2ccccc2)n[n-]1	ZINC000021356923	171303191	/nfs/dbraw/zinc/30/31/91/171303191.db2.gz	RMJDHZMRPAMLLP-UHFFFAOYSA-N	-1	1	280.309	1.387	50	30		CDEAMM
CC(=O)Nc1nnc(S(=O)(=O)Cc2ccccc2)[n-]1	ZINC000021356923	171303193	/nfs/dbraw/zinc/30/31/93/171303193.db2.gz	RMJDHZMRPAMLLP-UHFFFAOYSA-N	-1	1	280.309	1.387	50	30		CDEAMM
C=CCN1C[C@@H](C)N(c2ncncc2C(=O)[O-])C[C@H]1C	ZINC000095372258	378219954	/nfs/dbraw/zinc/21/99/54/378219954.db2.gz	HEYMPSSDRMTGPB-GHMZBOCLSA-N	-1	1	276.340	1.260	50	30		CDEAMM
COC(=O)[N-]c1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C	ZINC000001425321	378504475	/nfs/dbraw/zinc/50/44/75/378504475.db2.gz	YMICVJWGQZVLDM-UHFFFAOYSA-N	-1	1	298.302	1.899	50	30		CDEAMM
O=C1NC(=O)c2cc(-c3ccc(/C=N/[O-])o3)ccc21	ZINC000000053993	169519357	/nfs/dbraw/zinc/51/93/57/169519357.db2.gz	PZKPUINIVWFTGF-MKMNVTDBSA-N	-1	1	256.217	1.638	50	30		CDEAMM
CCOC(=O)[C@@]([O-])(O/N=C(C)\C(C)=N\O)C(F)(F)F	ZINC000022017365	752047556	/nfs/dbraw/zinc/04/75/56/752047556.db2.gz	VCAUWRWOWDOBDO-FNTUIJOESA-N	-1	1	286.206	1.043	50	30		CDEAMM
N#Cc1ccc(CNC(=O)c2cnc(C3CC3)[n-]c2=O)cc1	ZINC000097527184	356180878	/nfs/dbraw/zinc/18/08/78/356180878.db2.gz	OUEFWTDVEJYDCS-UHFFFAOYSA-N	-1	1	294.314	1.449	50	30		CDEAMM
Cn1cc(S(=O)(=O)[N-]C2(C#N)CCCC2)nc1Cl	ZINC000089495544	359941347	/nfs/dbraw/zinc/94/13/47/359941347.db2.gz	FVWHZGULEFPQGX-UHFFFAOYSA-N	-1	1	288.760	1.188	50	30		CDEAMM
C=CCOc1ccccc1/C=C1/NC(=S)[N-]C1=O	ZINC000012343927	361272109	/nfs/dbraw/zinc/27/21/09/361272109.db2.gz	YTBXAMSLTKMCGT-CSKARUKUSA-N	-1	1	260.318	1.597	50	30		CDEAMM
C=CCN1C(=O)/C(=C\c2ccc(O)cc2)C(=O)[N-]C1=S	ZINC000016138335	361431005	/nfs/dbraw/zinc/43/10/05/361431005.db2.gz	SSQDPNRURPKDMG-FLIBITNWSA-N	-1	1	288.328	1.205	50	30		CDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1	ZINC000036394561	362059420	/nfs/dbraw/zinc/05/94/20/362059420.db2.gz	HBWIDDLTLQFRBX-UHFFFAOYSA-N	-1	1	281.337	1.551	50	30		CDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(C#N)cc1	ZINC000036394561	362059421	/nfs/dbraw/zinc/05/94/21/362059421.db2.gz	HBWIDDLTLQFRBX-UHFFFAOYSA-N	-1	1	281.337	1.551	50	30		CDEAMM
CCOC([O-])=NS(=O)(=O)c1ccccc1Cl	ZINC000000095858	355886240	/nfs/dbraw/zinc/88/62/40/355886240.db2.gz	IZTGISMEDBVWTQ-UHFFFAOYSA-N	-1	1	263.702	1.979	50	30		CDEAMM
CCOC(=O)[N-]S(=O)(=O)c1ccccc1Cl	ZINC000000095858	355886243	/nfs/dbraw/zinc/88/62/43/355886243.db2.gz	IZTGISMEDBVWTQ-UHFFFAOYSA-N	-1	1	263.702	1.979	50	30		CDEAMM
COc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1	ZINC000016283567	170692640	/nfs/dbraw/zinc/69/26/40/170692640.db2.gz	KIMPOJXDFKFBTL-RIYZIHGNSA-N	-1	1	258.281	1.533	50	30		CDEAMM
O=[N+]([O-])c1cc(/C=N/[O-])ccc1N1CCOCC1	ZINC000003887287	280355350	/nfs/dbraw/zinc/35/53/50/280355350.db2.gz	MEVRRKYKPCBYHM-XYOKQWHBSA-N	-1	1	251.242	1.240	50	30		CDEAMM
COC([O-])=NS(=O)(=O)c1ccc(N=NN(C)C)cc1	ZINC000013943902	356367114	/nfs/dbraw/zinc/36/71/14/356367114.db2.gz	PGLVGTCHVJJBMU-ACCUITESSA-N	-1	1	286.313	1.496	50	30		CDEAMM
COC(=O)[N-]S(=O)(=O)c1ccc(N=NN(C)C)cc1	ZINC000013943902	356367116	/nfs/dbraw/zinc/36/71/16/356367116.db2.gz	PGLVGTCHVJJBMU-ACCUITESSA-N	-1	1	286.313	1.496	50	30		CDEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccco1	ZINC000004480302	356364365	/nfs/dbraw/zinc/36/43/65/356364365.db2.gz	NWYKGPYKLJWIEB-VVESDKHQSA-N	-1	1	281.293	1.066	50	30		CDEAMM
COc1ccc(C(C)N=Nc2nn[n-]n2)c(OC)c1	ZINC000252634442	370101372	/nfs/dbraw/zinc/10/13/72/370101372.db2.gz	WNSSINRXWJLGDI-UHFFFAOYSA-N	-1	1	262.273	1.053	50	30		CDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc([N+](=O)[O-])o2)n1	ZINC000254612679	291971759	/nfs/dbraw/zinc/97/17/59/291971759.db2.gz	WLKZNODGBBNCRM-UHFFFAOYSA-N	-1	1	263.213	1.438	50	30		CDEAMM
COC([O-])=NS(=O)(=O)c1cccc2cccnc21	ZINC000071780345	567902266	/nfs/dbraw/zinc/90/22/66/567902266.db2.gz	DAUUGNUADBNTTA-UHFFFAOYSA-N	-1	1	266.278	1.484	50	30		CDEAMM
COC(=O)[N-]S(=O)(=O)c1cccc2cccnc21	ZINC000071780345	567902267	/nfs/dbraw/zinc/90/22/67/567902267.db2.gz	DAUUGNUADBNTTA-UHFFFAOYSA-N	-1	1	266.278	1.484	50	30		CDEAMM
COc1cc(C=Nn2cn[n-]c2=S)cc(OC)c1OC	ZINC000003102112	355993927	/nfs/dbraw/zinc/99/39/27/355993927.db2.gz	MSSOUWSISDFBKD-NSIKDUERSA-N	-1	1	294.336	1.849	50	30		CDEAMM
Oc1ccc(Br)cc1CN=Nc1nn[n-]n1	ZINC000004348571	356028668	/nfs/dbraw/zinc/02/86/68/356028668.db2.gz	CMARWCSDKKGUQE-ONNFQVAWSA-N	-1	1	283.089	1.114	50	30		CDEAMM
CC(=O)c1cccc(NN=C2C(=O)NC(=S)NC2=O)c1	ZINC000016996485	356451151	/nfs/dbraw/zinc/45/11/51/356451151.db2.gz	LIKNXTBBINGNLW-UHFFFAOYSA-N	-1	1	290.304	1.028	50	30		CDEAMM
CC(=O)c1cccc(N/N=C2/C(=O)[N-]C(=S)NC2=O)c1	ZINC000016996485	356451155	/nfs/dbraw/zinc/45/11/55/356451155.db2.gz	LIKNXTBBINGNLW-UHFFFAOYSA-N	-1	1	290.304	1.028	50	30		CDEAMM
CC(=O)c1cccc(N/N=C2\C(=O)[N-]C(=S)NC2=O)c1	ZINC000016996485	356451161	/nfs/dbraw/zinc/45/11/61/356451161.db2.gz	LIKNXTBBINGNLW-UHFFFAOYSA-N	-1	1	290.304	1.028	50	30		CDEAMM
C/C(CCC(C)C)=N\N=C1/NC(=O)C(CC(=O)[O-])S1	ZINC000006364374	170195688	/nfs/dbraw/zinc/19/56/88/170195688.db2.gz	ADFATIWGEJDJRV-PFMRQGHBSA-N	-1	1	285.369	1.861	50	30		CDEAMM
COc1cc(/C=N/n2cnnc2)cc(Cl)c1[O-]	ZINC000000034093	355880496	/nfs/dbraw/zinc/88/04/96/355880496.db2.gz	SIKXTDLBYYHFJM-LNKIKWGQSA-N	-1	1	252.661	1.528	50	30		CDEAMM
Oc1ccc2ccccc2c1CN=Nc1nn[n-]n1	ZINC000003898315	356012842	/nfs/dbraw/zinc/01/28/42/356012842.db2.gz	SIDSDJZHUIIWQR-NTUHNPAUSA-N	-1	1	254.253	1.505	50	30		CDEAMM
CCOC(=O)C1CC(=O)C(C(=O)C2CC2)=C([O-])C1	ZINC000100076969	358819842	/nfs/dbraw/zinc/81/98/42/358819842.db2.gz	RVKCCVTVZORVGD-UHFFFAOYSA-N	-1	1	252.266	1.320	50	30	in-vitro	CDEAMM
COc1ccc(C(C)=NNc2nccc(=O)[n-]2)cc1OC	ZINC000033770951	360189999	/nfs/dbraw/zinc/18/99/99/360189999.db2.gz	ULXJHIHSMBBILU-MFOYZWKCSA-N	-1	1	288.307	1.623	50	30		CDEAMM
N#Cc1c(=O)[n-]c(=S)[nH]c1-c1ccc2c(c1)OCO2	ZINC000006188249	364855802	/nfs/dbraw/zinc/85/58/02/364855802.db2.gz	DRWWUILZIKYYFQ-UHFFFAOYSA-N	-1	1	273.273	1.700	50	30		CDEAMM
COC(=O)c1cc(C#N)c(Br)cc1[O-]	ZINC000263624834	190070990	/nfs/dbraw/zinc/07/09/90/190070990.db2.gz	UOMQSNSDWXCACP-UHFFFAOYSA-N	-1	1	256.055	1.813	50	30		CDEAMM
C=C(C)C[C@@H](C)C(=O)N[C@@H](C)c1n[n-]c(C(=O)OCC)n1	ZINC000585127382	362060202	/nfs/dbraw/zinc/06/02/02/362060202.db2.gz	YYQCGNLBSKRQBA-ZJUUUORDSA-N	-1	1	294.355	1.761	50	30		CDEAMM
C=C(C)C[C@@H](C)C(=O)N[C@@H](C)c1nnc(C(=O)OCC)[n-]1	ZINC000585127382	362060206	/nfs/dbraw/zinc/06/02/06/362060206.db2.gz	YYQCGNLBSKRQBA-ZJUUUORDSA-N	-1	1	294.355	1.761	50	30		CDEAMM
C=C(C)C[C@@H](C)C(=O)N[C@@H](C)c1nc(C(=O)OCC)n[n-]1	ZINC000585127382	362060209	/nfs/dbraw/zinc/06/02/09/362060209.db2.gz	YYQCGNLBSKRQBA-ZJUUUORDSA-N	-1	1	294.355	1.761	50	30		CDEAMM
C=CCN1C(=O)/C(=C\c2ccccc2C)C(=O)[N-]C1=S	ZINC000015723048	361424729	/nfs/dbraw/zinc/42/47/29/361424729.db2.gz	PBXAKTSGLKRITI-XFXZXTDPSA-N	-1	1	286.356	1.808	50	30		CDEAMM
N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])c[nH]c1=O	ZINC000100924988	397752322	/nfs/dbraw/zinc/75/23/22/397752322.db2.gz	ZWQSQYWCMDRJJF-UHFFFAOYSA-N	-1	1	274.663	1.837	50	30		CDEAMM
COc1cc(C=Nn2c(C)n[n-]c2=S)ccc1O	ZINC000006218957	170183400	/nfs/dbraw/zinc/18/34/00/170183400.db2.gz	JLFPUYMDMIVOGK-WUXMJOGZSA-N	-1	1	264.310	1.846	50	30		CDEAMM
CCOC(=O)C(Cl)=N[N-]c1ccc(OC)nc1	ZINC000100009268	359236794	/nfs/dbraw/zinc/23/67/94/359236794.db2.gz	ZUZXRIHQZQQHPS-ZROIWOOFSA-N	-1	1	257.677	1.618	50	30		CDEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccccc1	ZINC000003893688	169921230	/nfs/dbraw/zinc/92/12/30/169921230.db2.gz	FVRSVHJIIHGNHR-XBLUXWHVSA-N	-1	1	291.332	1.473	50	30		CDEAMM
CCOC(=O)C(C#N)=N[N-]c1cc(OC)ccc1OC	ZINC000000431641	355910706	/nfs/dbraw/zinc/91/07/06/355910706.db2.gz	FGNCSJNQEIJAKF-LFIBNONCSA-N	-1	1	277.280	1.558	50	30		CDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc(N(C)C)cc2)c(=O)o1	ZINC000019309153	813295160	/nfs/dbraw/zinc/29/51/60/813295160.db2.gz	QSJDEBQAWBVIIF-FSNWXROXSA-N	-1	1	299.326	1.981	50	30		CDEAMM
O=C([O-])CC1SC(=NN=C2CCCC2)NC1=O	ZINC000004689480	356040745	/nfs/dbraw/zinc/04/07/45/356040745.db2.gz	KEVITZOUQOPREU-SSDOTTSWSA-N	-1	1	255.299	1.819	50	30		CDEAMM
COc1ccc(C(=O)C=C(O)C(=O)[O-])cc1OC	ZINC000101027468	358838949	/nfs/dbraw/zinc/83/89/49/358838949.db2.gz	HEXMWWXOZRWBTF-TWGQIWQCSA-N	-1	1	252.222	1.413	50	30		CDEAMM
COc1ccc(/N=C2/SC(CC(=O)[O-])C(=O)N2C)cc1	ZINC000096488960	533250886	/nfs/dbraw/zinc/25/08/86/533250886.db2.gz	OCUQUUNJEWLFFE-WBNXYMAISA-N	-1	1	294.332	1.731	50	30		CDEAMM
Cc1csc(-c2c([O-])cn(N=Cc3cccnc3)c2N)n1	ZINC000013690583	356354165	/nfs/dbraw/zinc/35/41/65/356354165.db2.gz	CMJGUOIZEKUHKC-UBKPWBPPSA-N	-1	1	299.359	1.393	50	30		CDEAMM
CC1CCC(=N/N=C2\NC(=O)C(CC(=O)[O-])S2)CC1	ZINC000005046758	170060576	/nfs/dbraw/zinc/06/05/76/170060576.db2.gz	SXGXKBZMAGPJMG-NETXQHHPSA-N	-1	1	283.353	1.615	50	30		CDEAMM
Cc1ncc(CO)c(/C=C2\Oc3cc([O-])ccc3C2=O)c1O	ZINC000008764875	170354693	/nfs/dbraw/zinc/35/46/93/170354693.db2.gz	SLWOKPZBDQBSER-RZNTYIFUSA-N	-1	1	299.282	1.910	50	30	biogenic	CDEAMM
CC(=NNc1nc(C)cc(=O)[n-]1)c1cccc(N)c1	ZINC000252637587	361877618	/nfs/dbraw/zinc/87/76/18/361877618.db2.gz	XTWFVJULFKEXIJ-UHFFFAOYSA-N	-1	1	257.297	1.909	50	30		CDEAMM
O=C1CSC(NN=Cc2ccc([N+](=O)[O-])cc2)=N1	ZINC000018007371	362159779	/nfs/dbraw/zinc/15/97/79/362159779.db2.gz	CAWNRJMVCHPPDP-VZUCSPMQSA-N	-1	1	264.266	1.148	50	30		CDEAMM
C=CCc1cc(C=C2NC(=S)[N-]C2=O)cc(OC)c1O	ZINC000000360910	359595681	/nfs/dbraw/zinc/59/56/81/359595681.db2.gz	SMXOWEBIHZGJJH-UXBLZVDNSA-N	-1	1	290.344	1.886	50	30		CDEAMM
CC(=O)N=C1C(=NNc2ccc(Cl)cc2)C(=O)[N-]N1C	ZINC000005829649	170144817	/nfs/dbraw/zinc/14/48/17/170144817.db2.gz	QSDXQHDBPQFGOR-XXOHBWMJSA-N	-1	1	293.714	1.030	50	30		CDEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccccc2)NC1=O	ZINC000004610887	357241159	/nfs/dbraw/zinc/24/11/59/357241159.db2.gz	QIJOLPVMRAPYPX-MRACZJACSA-N	-1	1	277.305	1.083	50	30		CDEAMM
C=CCOc1ccccc1/C=C1\NC(=S)[N-]C1=O	ZINC000002091720	367225608	/nfs/dbraw/zinc/22/56/08/367225608.db2.gz	YTBXAMSLTKMCGT-NTMALXAHSA-N	-1	1	260.318	1.597	50	30		CDEAMM
COc1ccccc1-n1c([O-])cc(C)c(C#N)c1=O	ZINC000006189177	170181504	/nfs/dbraw/zinc/18/15/04/170181504.db2.gz	BTUSKDFTFWKERT-UHFFFAOYSA-N	-1	1	256.261	1.732	50	30		CDEAMM
C=CCN1C(=O)C(=Cc2cccs2)C(=O)[N-]C1=S	ZINC000006780786	170242803	/nfs/dbraw/zinc/24/28/03/170242803.db2.gz	WABDRTXYPFNUPO-CLFYSBASSA-N	-1	1	278.358	1.972	50	30		CDEAMM
N#CCSc1nnc(NN=Cc2ccccc2O)[n-]1	ZINC000006335744	170193059	/nfs/dbraw/zinc/19/30/59/170193059.db2.gz	JOBPCWFONCLNSV-NTUHNPAUSA-N	-1	1	274.309	1.572	50	30		CDEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccccc1	ZINC000003893687	356012633	/nfs/dbraw/zinc/01/26/33/356012633.db2.gz	FVRSVHJIIHGNHR-CYANDVJASA-N	-1	1	291.332	1.473	50	30		CDEAMM
COc1cccc(C=NNc2ncc(C)c(=O)[n-]2)c1O	ZINC000003945082	356013696	/nfs/dbraw/zinc/01/36/96/356013696.db2.gz	YWXDHENCPZVKPL-VIZOYTHASA-N	-1	1	274.280	1.239	50	30		CDEAMM
CC(=O)OC1=C(Cl)C(=O)C([O-])=C(Cl)C1=O	ZINC000000349623	278218122	/nfs/dbraw/zinc/21/81/22/278218122.db2.gz	FWUCJLUBVNXNKT-UHFFFAOYSA-N	-1	1	251.021	1.160	50	30		CDEAMM
CCOC(=O)[C@]([O-])(O/N=C(C)\C(C)=N\O)C(F)(F)F	ZINC000022017368	710845506	/nfs/dbraw/zinc/84/55/06/710845506.db2.gz	VCAUWRWOWDOBDO-ZFRXPNHDSA-N	-1	1	286.206	1.043	50	30		CDEAMM
COc1nc(N)c(C#N)c(-c2ccc([O-])cc2)c1C#N	ZINC000019793943	374790160	/nfs/dbraw/zinc/79/01/60/374790160.db2.gz	QGDSSYQHZYTJDZ-UHFFFAOYSA-N	-1	1	266.260	1.788	50	30		CDEAMM
O=c1c2ccccc2nc(N=NCc2ccncc2)n1[O-]	ZINC000005323650	170086005	/nfs/dbraw/zinc/08/60/05/170086005.db2.gz	AFMPDSIWVZPTRG-CXUHLZMHSA-N	-1	1	281.275	1.475	50	30		CDEAMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@@H]1c1ccccc1	ZINC000000283218	355901490	/nfs/dbraw/zinc/90/14/90/355901490.db2.gz	MGJBYEARFYIWTC-GFCCVEGCSA-N	-1	1	275.260	1.056	50	30	biogenic	CDEAMM
COC(=O)C(C(C)=O)=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000100273503	358825059	/nfs/dbraw/zinc/82/50/59/358825059.db2.gz	IHPJXFGCAAADNL-KHPPLWFESA-N	-1	1	265.221	1.626	50	30		CDEAMM
C=CCN1C(=O)/C(=C\c2ccc(F)cc2)C(=O)[N-]C1=S	ZINC000012343683	275426548	/nfs/dbraw/zinc/42/65/48/275426548.db2.gz	WSKIDEDMGGFAKF-FLIBITNWSA-N	-1	1	290.319	1.638	50	30		CDEAMM
C=C(C)C[C@@H](C)C(=O)N[C@@H](CCSC)c1nn[n-]n1	ZINC000585128130	931012802	/nfs/dbraw/zinc/01/28/02/931012802.db2.gz	SWIISAMBDTUYLG-ZJUUUORDSA-N	-1	1	283.401	1.712	50	30		CDEAMM
N#Cc1c(=O)[n-]cc2c1CCC1(C2)OCCCCO1	ZINC000022591605	342089066	/nfs/dbraw/zinc/08/90/66/342089066.db2.gz	BZWBICPEPNYEBL-UHFFFAOYSA-N	-1	1	260.293	1.259	50	30		CDEAMM
CCOC(=O)[N-]C(=O)C(C#N)=NNc1ccc(Cl)cc1	ZINC000005473127	170102835	/nfs/dbraw/zinc/10/28/35/170102835.db2.gz	LNUCKPDKUPPDSU-YVLHZVERSA-N	-1	1	294.698	1.904	50	30		CDEAMM
CC(=NNc1nc(C)cc(=O)[n-]1)c1cccc(N)c1	ZINC000008691933	170345985	/nfs/dbraw/zinc/34/59/85/170345985.db2.gz	XTWFVJULFKEXIJ-MFOYZWKCSA-N	-1	1	257.297	1.497	50	30		CDEAMM