smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)CC#Cc1ccc(/C=N/O)cc1	ZINC000012367504	187250776	/nfs/dbraw/zinc/25/07/76/187250776.db2.gz	KCAYJJSGXZVSAB-JLHYYAGUSA-N	-1	1	202.257	1.408	50	30		BDEAMM
C=CCc1c([O-])nc2n(c1=O)CCCS2	ZINC000017242557	188000700	/nfs/dbraw/zinc/00/07/00/188000700.db2.gz	PZQMRPUODROMET-UHFFFAOYSA-N	-1	1	224.285	1.173	50	30		BDEAMM
C#CCNC(=O)c1cc(Cl)ccc1[O-]	ZINC000012977310	188051699	/nfs/dbraw/zinc/05/16/99/188051699.db2.gz	ZGSRAQISQJMOTR-UHFFFAOYSA-N	-1	1	209.632	1.409	50	30		BDEAMM
N#Cc1c(Nc2ccccc2)cc[n-]c1=O	ZINC000008818241	181078444	/nfs/dbraw/zinc/07/84/44/181078444.db2.gz	NCENGPGNURJGGI-UHFFFAOYSA-N	-1	1	211.224	1.990	50	30		BDEAMM
O=C1c2ccc([O-])cc2O/C1=C\N1CCOCC1	ZINC000011764815	370750868	/nfs/dbraw/zinc/75/08/68/370750868.db2.gz	VQXGNHJNUZESIP-WQLSENKSSA-N	-1	1	247.250	1.141	50	30		BDEAMM
O=C(NO)c1ccc2ccccc2c1[O-]	ZINC000019436641	182280713	/nfs/dbraw/zinc/28/07/13/182280713.db2.gz	IVIFHBRWCULHPZ-UHFFFAOYSA-N	-1	1	203.197	1.664	50	30		BDEAMM
Oc1ccc(C=NNc2n[n-]c(=S)[nH]2)cc1	ZINC000006331920	183265869	/nfs/dbraw/zinc/26/58/69/183265869.db2.gz	OFLQLCAZDCCLEI-BJMVGYQFSA-N	-1	1	235.272	1.619	50	30		BDEAMM
Cc1n[n-]c(=S)n1N=Cc1ccccc1O	ZINC000006557125	384158484	/nfs/dbraw/zinc/15/84/84/384158484.db2.gz	KGOICUJVOBKFLJ-IZZDOVSWSA-N	-1	1	234.284	1.837	50	30		BDEAMM
Cc1n[n-]c(=S)n1NCC#Cc1ccccc1	ZINC000036235174	384181679	/nfs/dbraw/zinc/18/16/79/384181679.db2.gz	RWYKAXHPGHAERA-UHFFFAOYSA-N	-1	1	244.323	1.844	50	30		BDEAMM
C=CCSc1nc2c(c(=O)[n-]1)CCCC2	ZINC000011903572	384687930	/nfs/dbraw/zinc/68/79/30/384687930.db2.gz	UQEWGJOYJYUVRU-UHFFFAOYSA-N	-1	1	222.313	1.927	50	30		BDEAMM
COC(=O)c1c(C)c(C)[n-]c(=O)c1C#N	ZINC000000127733	385246438	/nfs/dbraw/zinc/24/64/38/385246438.db2.gz	IVONFPFDGUMHFV-UHFFFAOYSA-N	-1	1	206.201	1.062	50	30		BDEAMM
C[C@@H](C#N)NC(=O)c1ccc([O-])cc1F	ZINC000226427034	134365917	/nfs/dbraw/zinc/36/59/17/134365917.db2.gz	BUNWEOOLTYRURE-LURJTMIESA-N	-1	1	208.192	1.173	50	30		BDEAMM
O=C1CN[C@H](c2ccc(Cl)cc2Cl)N1[O-]	ZINC000019608497	342952020	/nfs/dbraw/zinc/95/20/20/342952020.db2.gz	ZRJJLCAXBJSTKG-VIFPVBQESA-N	-1	1	247.081	1.813	50	30		BDEAMM
CC(N=Nc1nn[n-]n1)c1c[nH]c2ccccc12	ZINC000004785747	187248045	/nfs/dbraw/zinc/24/80/45/187248045.db2.gz	PYOWRQCKXZIXER-NTUHNPAUSA-N	-1	1	241.258	1.517	50	30		BDEAMM
CC(=NNc1nc(C)cc(=O)[n-]1)c1ccccc1	ZINC000016512970	187933354	/nfs/dbraw/zinc/93/33/54/187933354.db2.gz	ILVARVRUCBNNJR-MHWRWJLKSA-N	-1	1	242.282	1.914	50	30		BDEAMM
N#Cc1cc(O)c(Br)cc1C(=O)[O-]	ZINC000263623660	181091868	/nfs/dbraw/zinc/09/18/68/181091868.db2.gz	JKMNJTLOGSBHBA-UHFFFAOYSA-N	-1	1	242.028	1.725	50	30		BDEAMM
C=CCSc1nc2n[nH]cc2c(=O)[nH]1	ZINC000018167800	384944091	/nfs/dbraw/zinc/94/40/91/384944091.db2.gz	XVMNMLNJNSMBOL-UHFFFAOYSA-N	-1	1	208.246	1.337	50	30		BDEAMM
Cc1nc(-c2cc(C#N)c(=O)[n-]c2C)cs1	ZINC000013657673	385408947	/nfs/dbraw/zinc/40/89/47/385408947.db2.gz	QFMUACRQXSEPBY-UHFFFAOYSA-N	-1	1	231.280	1.987	50	30		BDEAMM
CS(=O)(=O)c1[n-]nc(-c2ccccc2)c1C#N	ZINC000000166065	388608153	/nfs/dbraw/zinc/60/81/53/388608153.db2.gz	XVCKFJOTFMKERL-UHFFFAOYSA-N	-1	1	247.279	1.352	50	30		BDEAMM
CS(=O)(=O)c1n[n-]c(-c2ccccc2)c1C#N	ZINC000000166065	388608156	/nfs/dbraw/zinc/60/81/56/388608156.db2.gz	XVCKFJOTFMKERL-UHFFFAOYSA-N	-1	1	247.279	1.352	50	30		BDEAMM
CC(=N[O-])c1ccc(S(=O)(=O)N(C)C)cc1	ZINC000254557069	388824570	/nfs/dbraw/zinc/82/45/70/388824570.db2.gz	DZZBFGKTHVZPBT-UHFFFAOYSA-N	-1	1	242.300	1.135	50	30		BDEAMM
CN(C)C/C(=N\[O-])C(=O)c1ccccc1	ZINC000025629473	172397913	/nfs/dbraw/zinc/39/79/13/172397913.db2.gz	ZHAOQYSEVOYXEU-ZRDIBKRKSA-N	-1	1	206.245	1.261	50	30		BDEAMM
COc1ccc2c(c1)C=C/C(=N\[O-])C2=O	ZINC000004697556	175208040	/nfs/dbraw/zinc/20/80/40/175208040.db2.gz	CKKAQIFKGZDOMI-ZRDIBKRKSA-N	-1	1	203.197	1.735	50	30		BDEAMM
Nc1[nH]c(=S)[n-]c(=O)c1N=Cc1ccccc1	ZINC000006493953	527422092	/nfs/dbraw/zinc/42/20/92/527422092.db2.gz	SAKOXVNKDMWWLF-AWNIVKPZSA-N	-1	1	246.295	1.765	50	30	in-vitro	BDEAMM
Cc1ccc(C(=O)Nc2nnn[n-]2)cc1C	ZINC000008550672	178351928	/nfs/dbraw/zinc/35/19/28/178351928.db2.gz	WVUNUIZCIQDASX-UHFFFAOYSA-N	-1	1	217.232	1.453	50	30		BDEAMM
Cc1ccc(C(=O)Nc2nn[n-]n2)cc1C	ZINC000008550672	178351931	/nfs/dbraw/zinc/35/19/31/178351931.db2.gz	WVUNUIZCIQDASX-UHFFFAOYSA-N	-1	1	217.232	1.453	50	30		BDEAMM
O=[N+]([O-])c1ccc([O-])c(C=Nc2nnc[nH]2)c1	ZINC000006925854	342786332	/nfs/dbraw/zinc/78/63/32/342786332.db2.gz	QRDYNUKLHKSHGV-ONNFQVAWSA-N	-1	1	233.187	1.169	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(F)cc2)n1	ZINC000008766872	342804587	/nfs/dbraw/zinc/80/45/87/342804587.db2.gz	MLQKVTCNTCMLDA-VGOFMYFVSA-N	-1	1	246.245	1.663	50	30		BDEAMM
N#Cc1cc(I)ccc1[O-]	ZINC000002583730	181088975	/nfs/dbraw/zinc/08/89/75/181088975.db2.gz	LWXJFPSARBURQS-UHFFFAOYSA-N	-1	1	245.019	1.868	50	30		BDEAMM
C[C@@]1(C#N)CCCN(C(=O)c2cncc([O-])c2)C1	ZINC000584890378	369037126	/nfs/dbraw/zinc/03/71/26/369037126.db2.gz	UAQYRNISEHXQGX-ZDUSSCGKSA-N	-1	1	245.282	1.553	50	30		BDEAMM
CCOC(=O)C1=C(C)NC(C=N[O-])C1=O	ZINC000017299516	170287114	/nfs/dbraw/zinc/28/71/14/170287114.db2.gz	WLZLJGKPIZGSMP-WMZJFQQLSA-N	-1	1	212.205	1.014	50	30		BDEAMM
O=C1C(=O)C([N+](=O)[O-])=C([O-])c2ccccc21	ZINC000019639273	187253108	/nfs/dbraw/zinc/25/31/08/187253108.db2.gz	MMIBDNPEOXEBAU-UHFFFAOYSA-N	-1	1	219.152	1.112	50	30		BDEAMM
CN(C)c1ccc(C=Nc2nnn[n-]2)cc1	ZINC000005893548	187300097	/nfs/dbraw/zinc/30/00/97/187300097.db2.gz	UFOBCNOPRJJQAC-YRNVUSSQSA-N	-1	1	216.248	1.016	50	30		BDEAMM
CN(C)c1ccc(C=Nc2nn[n-]n2)cc1	ZINC000005893548	187300098	/nfs/dbraw/zinc/30/00/98/187300098.db2.gz	UFOBCNOPRJJQAC-YRNVUSSQSA-N	-1	1	216.248	1.016	50	30		BDEAMM
N#Cc1cc(C(=O)[O-])cc(Br)c1O	ZINC000263623081	181084920	/nfs/dbraw/zinc/08/49/20/181084920.db2.gz	DMDUIGDLZNFMDI-UHFFFAOYSA-N	-1	1	242.028	1.725	50	30		BDEAMM
C(=CN=Nc1nn[n-]n1)Cc1ccccc1	ZINC000255996152	385155082	/nfs/dbraw/zinc/15/50/82/385155082.db2.gz	QBWXSGSAMQGELO-URBZRCENSA-N	-1	1	214.232	1.311	50	30		BDEAMM
C=CCSc1nc([O-])cc(=O)n1CC	ZINC000016513867	642979645	/nfs/dbraw/zinc/97/96/45/642979645.db2.gz	GVUFWYWJIICTRE-UHFFFAOYSA-N	-1	1	212.274	1.247	50	30		BDEAMM
c1ccc2c(c1)cccc2CN=Nc1nn[n-]n1	ZINC000022018950	643400135	/nfs/dbraw/zinc/40/01/35/643400135.db2.gz	WDHRQFOMBPEJNN-JYRVWZFOSA-N	-1	1	238.254	1.799	50	30		BDEAMM
O=C1CN[C@@H](c2ccc(Cl)cc2Cl)N1[O-]	ZINC000019608499	342951803	/nfs/dbraw/zinc/95/18/03/342951803.db2.gz	ZRJJLCAXBJSTKG-SECBINFHSA-N	-1	1	247.081	1.813	50	30		BDEAMM
O=C([O-])C(Cl)=C(Cl)C=Nc1nnc[nH]1	ZINC000004929150	187247683	/nfs/dbraw/zinc/24/76/83/187247683.db2.gz	SLJKYSKEHJSPHV-AKRLAUASSA-N	-1	1	235.030	1.281	50	30		BDEAMM
N#Cc1c(=O)[n-]c(=S)[nH]c1-c1cccc(O)c1	ZINC000016972977	187251896	/nfs/dbraw/zinc/25/18/96/187251896.db2.gz	KOUXCBLZYXZFEE-UHFFFAOYSA-N	-1	1	245.263	1.715	50	30		BDEAMM
N#Cc1ccc(C=C2SC(=O)[N-]C2=O)cc1	ZINC000001231265	187301559	/nfs/dbraw/zinc/30/15/59/187301559.db2.gz	JHOXLOJNXWPOJX-WEVVVXLNSA-N	-1	1	230.248	1.882	50	30		BDEAMM
N#Cc1c2ccccn2c(=O)[n-]c1=S	ZINC000008133017	538100162	/nfs/dbraw/zinc/10/01/62/538100162.db2.gz	ZBPVOKSLLMPBSN-UHFFFAOYSA-N	-1	1	203.226	1.229	50	30		BDEAMM
N#Cc1cc(C(=O)c2ccccc2[O-])c[nH]c1=O	ZINC000100926106	181084429	/nfs/dbraw/zinc/08/44/29/181084429.db2.gz	CAWDULUPTBWGMY-UHFFFAOYSA-N	-1	1	240.218	1.183	50	30		BDEAMM
Cc1n[n-]c(=S)n1N=Cc1ccc(O)cc1	ZINC000252635881	364665407	/nfs/dbraw/zinc/66/54/07/364665407.db2.gz	XBAFWQQHWOBJCQ-UHFFFAOYSA-N	-1	1	234.284	1.837	50	30		BDEAMM
O=C(C/C=N\[O-])Nc1ccc(F)cc1F	ZINC000011536015	181856222	/nfs/dbraw/zinc/85/62/22/181856222.db2.gz	HKISECSSLODZRP-QCDXTXTGSA-N	-1	1	214.171	1.753	50	30		BDEAMM
COc1ccc2c3c1cccc3C(=O)N([O-])C2=O	ZINC000002857491	175223454	/nfs/dbraw/zinc/22/34/54/175223454.db2.gz	JNZJPCRGQNFNFC-UHFFFAOYSA-N	-1	1	243.218	1.834	50	30		BDEAMM
CCCOc1ccccc1CN=Nc1nn[n-]n1	ZINC000004991953	520472789	/nfs/dbraw/zinc/47/27/89/520472789.db2.gz	OWIVUACTTQDVDB-XYOKQWHBSA-N	-1	1	246.274	1.435	50	30		BDEAMM
C=CCn1c(=O)c(CC)c([O-])[nH]c1=S	ZINC000016513353	642977162	/nfs/dbraw/zinc/97/71/62/642977162.db2.gz	QXUDFQRDBNLMAI-UHFFFAOYSA-N	-1	1	212.274	1.360	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccccc2F)n1	ZINC000011617094	342841962	/nfs/dbraw/zinc/84/19/62/342841962.db2.gz	KTWHSCZCEKSURX-VGOFMYFVSA-N	-1	1	246.245	1.663	50	30		BDEAMM
CC(=O)/C=C(/C)NC(=O)c1ccccc1[O-]	ZINC000169619533	187303879	/nfs/dbraw/zinc/30/38/79/187303879.db2.gz	AHDDTGJTOUPZJB-FPLPWBNLSA-N	-1	1	219.240	1.615	50	30		BDEAMM
O=CC(=C[O-])c1cccc(Br)c1	ZINC000100000532	384606629	/nfs/dbraw/zinc/60/66/29/384606629.db2.gz	VTBBNWPPNCLEMB-UHFFFAOYSA-N	-1	1	227.057	1.931	50	30		BDEAMM
[O-]/N=C/c1cc2c(cc1Br)OCO2	ZINC000100403281	384639394	/nfs/dbraw/zinc/63/93/94/384639394.db2.gz	LDVWAWRHAYQDDA-XCVCLJGOSA-N	-1	1	244.044	1.986	50	30		BDEAMM
C[C@@H]1ON=C(/C(=N/[O-])c2ccccc2)O1	ZINC000100741689	387473206	/nfs/dbraw/zinc/47/32/06/387473206.db2.gz	YSMUOSSHRWSSSL-MCTJWZARSA-N	-1	1	206.201	1.571	50	30	biogenic	BDEAMM
C=CCn1c(SC)nc([O-])c(CC)c1=O	ZINC000000753286	642803721	/nfs/dbraw/zinc/80/37/21/642803721.db2.gz	BDPFZXZUQYKROJ-UHFFFAOYSA-N	-1	1	226.301	1.419	50	30		BDEAMM
Cc1ccc(C(=O)Nc2nnn[n-]2)cc1	ZINC000006814219	178351566	/nfs/dbraw/zinc/35/15/66/178351566.db2.gz	YJAZSRORGRJYTE-UHFFFAOYSA-N	-1	1	203.205	1.144	50	30		BDEAMM
Cc1ccc(C(=O)Nc2nn[n-]n2)cc1	ZINC000006814219	178351568	/nfs/dbraw/zinc/35/15/68/178351568.db2.gz	YJAZSRORGRJYTE-UHFFFAOYSA-N	-1	1	203.205	1.144	50	30		BDEAMM
Cc1ccc(C(=O)/C=C2\NC(=S)[N-]C2=O)cc1	ZINC000012339540	178369269	/nfs/dbraw/zinc/36/92/69/178369269.db2.gz	JQJWILKVEKJPMA-TWGQIWQCSA-N	-1	1	246.291	1.066	50	30		BDEAMM
O=C1N/C(=N\[O-])S/C1=C/c1cccnc1	ZINC000008643007	342801422	/nfs/dbraw/zinc/80/14/22/342801422.db2.gz	GHVRBCSTTHRDKE-QPJJXVBHSA-N	-1	1	221.241	1.031	50	30		BDEAMM
Fc1ccc(C=Nn2cn[n-]c2=S)cc1	ZINC000006557367	342779314	/nfs/dbraw/zinc/77/93/14/342779314.db2.gz	QTTASNOIPDWQDB-LFYBBSHMSA-N	-1	1	222.248	1.962	50	30		BDEAMM
COc1ccc2c(c1)N([O-])C(=O)[C@@H](C)O2	ZINC000033494430	344795555	/nfs/dbraw/zinc/79/55/55/344795555.db2.gz	CHXKMDPLRHHEOM-ZCFIWIBFSA-N	-1	1	209.201	1.198	50	30		BDEAMM
N#CCCCSc1nc2c(c(=O)[n-]1)CCC2	ZINC000096494675	188017016	/nfs/dbraw/zinc/01/70/16/188017016.db2.gz	JOIHPJHUHUDAKG-UHFFFAOYSA-N	-1	1	235.312	1.654	50	30		BDEAMM
N#Cc1cc(C(=O)[O-])cc(O)c1Br	ZINC000263625264	181084856	/nfs/dbraw/zinc/08/48/56/181084856.db2.gz	YEGHYFIPWBQPQE-UHFFFAOYSA-N	-1	1	242.028	1.725	50	30		BDEAMM
Cc1ccc(C2=NOC(=N\[O-])/C2=N/O)cc1	ZINC000100100485	387071217	/nfs/dbraw/zinc/07/12/17/387071217.db2.gz	BJPYKGWBGQNDLW-IXIPZQGVSA-N	-1	1	219.200	1.347	50	30		BDEAMM
Cc1ccc(C2=NOC(=N\O)/C2=N/[O-])cc1	ZINC000100100485	387071219	/nfs/dbraw/zinc/07/12/19/387071219.db2.gz	BJPYKGWBGQNDLW-IXIPZQGVSA-N	-1	1	219.200	1.347	50	30		BDEAMM
O=C(C=C1NC(=S)[N-]C1=O)c1ccccc1	ZINC000102876834	387356101	/nfs/dbraw/zinc/35/61/01/387356101.db2.gz	QLNIMUCVCREYKZ-SOFGYWHQSA-N	-1	1	232.264	1.169	50	30		BDEAMM
c1[nH]c2ccccc2c1CN=Nc1nn[n-]n1	ZINC000004091475	166229638	/nfs/dbraw/zinc/22/96/38/166229638.db2.gz	PACOANWFCFYBMC-WUXMJOGZSA-N	-1	1	227.231	1.127	50	30		BDEAMM
COc1ccc([N+](=O)[O-])cc1[N-]N=C(C#N)C#N	ZINC000000046484	175201220	/nfs/dbraw/zinc/20/12/20/175201220.db2.gz	MQXCHFGIODALHC-UHFFFAOYSA-N	-1	1	245.198	1.418	50	30		BDEAMM
CC1(C)CCc2cc(C#N)c(=O)[n-]c2C1	ZINC000072226811	343976660	/nfs/dbraw/zinc/97/66/60/343976660.db2.gz	KZAUZCBKNMGRDA-UHFFFAOYSA-N	-1	1	202.257	1.761	50	30		BDEAMM
Cc1ccc(C(=O)C=C2NC(=S)[N-]C2=O)cc1	ZINC000019202692	178368816	/nfs/dbraw/zinc/36/88/16/178368816.db2.gz	JQJWILKVEKJPMA-RMKNXTFCSA-N	-1	1	246.291	1.477	50	30		BDEAMM
CCC/N=C(\C)c1c([O-])cc(C)oc1=O	ZINC000003128931	342730768	/nfs/dbraw/zinc/73/07/68/342730768.db2.gz	TVWGTGYYLDSFGR-XYOKQWHBSA-N	-1	1	209.245	1.873	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccccc2O)n1	ZINC000014921575	342889581	/nfs/dbraw/zinc/88/95/81/342889581.db2.gz	XVDNTAIBZHGIAL-NTUHNPAUSA-N	-1	1	244.254	1.230	50	30		BDEAMM
COc1cc(/C=N/[O-])cc(OC)c1OC	ZINC000018107518	342931983	/nfs/dbraw/zinc/93/19/83/342931983.db2.gz	QVZGKUBQTJBLKI-IZZDOVSWSA-N	-1	1	211.217	1.521	50	30		BDEAMM
Clc1ccc(CN=Nc2nn[n-]n2)cc1	ZINC000005344372	343274049	/nfs/dbraw/zinc/27/40/49/343274049.db2.gz	SZFUMFNPTAQHAI-BJMVGYQFSA-N	-1	1	222.639	1.299	50	30		BDEAMM
C=C(Cl)CSc1nc(N)cc(=O)[n-]1	ZINC000009364224	188051816	/nfs/dbraw/zinc/05/18/16/188051816.db2.gz	ORNMLUKRAAPAJU-UHFFFAOYSA-N	-1	1	217.681	1.197	50	30		BDEAMM
N#Cc1c(=O)[n-]ccc1-c1cccs1	ZINC000000170321	181072577	/nfs/dbraw/zinc/07/25/77/181072577.db2.gz	XCPYVKHGOXOHEJ-UHFFFAOYSA-N	-1	1	202.238	1.975	50	30		BDEAMM
O=C([O-])c1ccc(C=Nc2nnc[nH]2)cc1	ZINC000252593856	363970420	/nfs/dbraw/zinc/97/04/20/363970420.db2.gz	BNGRKYOXBJIQTM-UHFFFAOYSA-N	-1	1	216.200	1.254	50	30		BDEAMM
C=CCc1c([O-])c2ccccc2[nH]c1=O	ZINC000008665619	372838798	/nfs/dbraw/zinc/83/87/98/372838798.db2.gz	RBJWVYAOEWLLGM-UHFFFAOYSA-N	-1	1	201.225	1.962	50	30		BDEAMM
C=CCc1c([O-])[nH]c2ccccc2c1=O	ZINC000008665619	372838804	/nfs/dbraw/zinc/83/88/04/372838804.db2.gz	RBJWVYAOEWLLGM-UHFFFAOYSA-N	-1	1	201.225	1.962	50	30		BDEAMM
Oc1ccccc1C=NNc1n[n-]c(=S)[nH]1	ZINC000006335739	183300177	/nfs/dbraw/zinc/30/01/77/183300177.db2.gz	UDOBGCYHJCUAPV-BJMVGYQFSA-N	-1	1	235.272	1.619	50	30		BDEAMM
[O-]/N=C/c1cccc(Br)c1O	ZINC000095483607	384377474	/nfs/dbraw/zinc/37/74/74/384377474.db2.gz	WUMOCQYUOSVORL-RUDMXATFSA-N	-1	1	216.034	1.963	50	30		BDEAMM
CC1=NN(c2ccccc2)C(=O)/C1=N\[O-]	ZINC000095082490	168135340	/nfs/dbraw/zinc/13/53/40/168135340.db2.gz	JHTUXIJDZXONIE-XFXZXTDPSA-N	-1	1	203.201	1.239	50	30		BDEAMM
CCOC(=O)C1=C(Nc2ccccc2)OCC1=O	ZINC000100151309	170191634	/nfs/dbraw/zinc/19/16/34/170191634.db2.gz	ODJBFSHHCNDWOS-UHFFFAOYSA-N	-1	1	247.250	1.473	50	30		BDEAMM
CC(=N[O-])c1cc2ccc(O)cc2oc1=O	ZINC000254849696	642745990	/nfs/dbraw/zinc/74/59/90/642745990.db2.gz	SCOQMKWOBFRDBR-UHFFFAOYSA-N	-1	1	219.196	1.697	50	30		BDEAMM
O=[N+]([O-])c1cc2c(cc1/C=N/[O-])OCO2	ZINC000000370527	342685213	/nfs/dbraw/zinc/68/52/13/342685213.db2.gz	QSUKJRNTONMMNX-YCRREMRBSA-N	-1	1	210.145	1.132	50	30		BDEAMM
Cc1ccsc1C=NNc1nc(C)cc(=O)[n-]1	ZINC000008690902	344536389	/nfs/dbraw/zinc/53/63/89/344536389.db2.gz	VARYQVLCDBKQNL-WUXMJOGZSA-N	-1	1	248.311	1.894	50	30		BDEAMM
[O-]c1c(Cl)cccc1C=Nc1nnc[nH]1	ZINC000252627537	345557235	/nfs/dbraw/zinc/55/72/35/345557235.db2.gz	RWLXNNTVECUSHB-UHFFFAOYSA-N	-1	1	222.635	1.914	50	30		BDEAMM
C=C(C)Cc1c(C)nc(SC)[n-]c1=O	ZINC000018101358	187370462	/nfs/dbraw/zinc/37/04/62/187370462.db2.gz	HBTHDOYQROJYQL-UHFFFAOYSA-N	-1	1	210.302	1.919	50	30		BDEAMM
S=c1[n-]ncn1N=Cc1cccs1	ZINC000252635914	364667057	/nfs/dbraw/zinc/66/70/57/364667057.db2.gz	XBULCVWEOXXQDW-UHFFFAOYSA-N	-1	1	210.287	1.884	50	30		BDEAMM
N/C(=N\[O-])c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000012649255	384329503	/nfs/dbraw/zinc/32/95/03/384329503.db2.gz	IXTZBWZQCKMKJC-UHFFFAOYSA-N	-1	1	215.596	1.343	50	30		BDEAMM
CC(=O)C1=C([O-])c2cc([N+](=O)[O-])ccc2C1=O	ZINC000005129913	384483392	/nfs/dbraw/zinc/48/33/92/384483392.db2.gz	XPVYUNWRDXZCIA-UHFFFAOYSA-N	-1	1	233.179	1.649	50	30		BDEAMM
S=c1[n-]ncn1N=Cc1ccccc1	ZINC000032929310	538951276	/nfs/dbraw/zinc/95/12/76/538951276.db2.gz	SOJDFRMKXRGAEQ-WDZFZDKYSA-N	-1	1	204.258	1.823	50	30		BDEAMM
Cn1cc(/C=C2\Oc3cc([O-])ccc3C2=O)cn1	ZINC000014180206	362838292	/nfs/dbraw/zinc/83/82/92/362838292.db2.gz	FGYDWSULFJDYKH-QCDXTXTGSA-N	-1	1	242.234	1.742	50	30		BDEAMM
N#Cc1cc(O)c(Br)c(C(=O)[O-])c1	ZINC000263624798	181091992	/nfs/dbraw/zinc/09/19/92/181091992.db2.gz	UILJVJYFZQGAPZ-UHFFFAOYSA-N	-1	1	242.028	1.725	50	30		BDEAMM
CCOC(=O)C1=C(C)NC(C=N[O-])C1=O	ZINC000252634261	364624910	/nfs/dbraw/zinc/62/49/10/364624910.db2.gz	WLZLJGKPIZGSMP-UHFFFAOYSA-N	-1	1	212.205	1.014	50	30		BDEAMM
CNC(=S)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000071774212	384000898	/nfs/dbraw/zinc/00/08/98/384000898.db2.gz	VCYAHALJFVKKJC-UHFFFAOYSA-N	-1	1	244.341	1.189	50	30		BDEAMM
CNC([S-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000071774212	384000903	/nfs/dbraw/zinc/00/09/03/384000903.db2.gz	VCYAHALJFVKKJC-UHFFFAOYSA-N	-1	1	244.341	1.189	50	30		BDEAMM
O=CC(=C[O-])c1nc2ccccc2s1	ZINC000100299843	384630633	/nfs/dbraw/zinc/63/06/33/384630633.db2.gz	GLWZFRHMESBEJN-UHFFFAOYSA-N	-1	1	205.238	1.778	50	30		BDEAMM
[O-]/N=C1\ON=C(c2ccccc2)\C1=N/O	ZINC000100662232	384651336	/nfs/dbraw/zinc/65/13/36/384651336.db2.gz	GTSUJBNNRZEMIG-GOOGBFEESA-N	-1	1	205.173	1.039	50	30		BDEAMM
[O-]/N=C1\C(c2ccccc2)=NO\C1=N/O	ZINC000100662232	384651340	/nfs/dbraw/zinc/65/13/40/384651340.db2.gz	GTSUJBNNRZEMIG-GOOGBFEESA-N	-1	1	205.173	1.039	50	30		BDEAMM
COc1cc(/C=N/O)cc([N+](=O)[O-])c1[O-]	ZINC000085409898	384768683	/nfs/dbraw/zinc/76/86/83/384768683.db2.gz	ZLFZPNRIGZTJQX-RUDMXATFSA-N	-1	1	212.161	1.117	50	30		BDEAMM
Cn1cc(/C=C2/Oc3cc([O-])ccc3C2=O)cn1	ZINC000096305284	388814471	/nfs/dbraw/zinc/81/44/71/388814471.db2.gz	FGYDWSULFJDYKH-UUILKARUSA-N	-1	1	242.234	1.742	50	30		BDEAMM
CC[C@@H]1CCc2[n-]c(=O)c(C#N)cc2C1	ZINC000043404443	171061222	/nfs/dbraw/zinc/06/12/22/171061222.db2.gz	ZEZAADUKABWSRG-MRVPVSSYSA-N	-1	1	202.257	1.761	50	30		BDEAMM
O=[N+]([O-])c1ccc(C=Nn2cn[n-]c2=S)cc1	ZINC000013111302	342863650	/nfs/dbraw/zinc/86/36/50/342863650.db2.gz	VIICNTOGPGVCNL-VZUCSPMQSA-N	-1	1	249.255	1.731	50	30		BDEAMM
O=c1ccnc(NN=Cc2cccs2)[n-]1	ZINC000004159612	183005091	/nfs/dbraw/zinc/00/50/91/183005091.db2.gz	FXPAMIBZDHSGTE-IZZDOVSWSA-N	-1	1	220.257	1.277	50	30		BDEAMM
O=C1c2cccc3cccc(c32)C(=O)N1[O-]	ZINC000000156024	383835118	/nfs/dbraw/zinc/83/51/18/383835118.db2.gz	KTWCUGUUDHJVIH-UHFFFAOYSA-N	-1	1	213.192	1.825	50	30		BDEAMM
CC(=O)/C=C(\C)NC(=O)c1ccccc1[O-]	ZINC000005037768	384097365	/nfs/dbraw/zinc/09/73/65/384097365.db2.gz	AHDDTGJTOUPZJB-BQYQJAHWSA-N	-1	1	219.240	1.615	50	30		BDEAMM
Cn1nccc1[C@@H]1Nc2ccccc2C(=O)N1[O-]	ZINC000005598851	385208617	/nfs/dbraw/zinc/20/86/17/385208617.db2.gz	KWFPTSOBUYBTRM-LLVKDONJSA-N	-1	1	244.254	1.376	50	30		BDEAMM
O=C([O-])c1sccc1S(=O)(=O)Nc1ccccc1N1CCCCC1	ZINC000000000104	1024376021	/nfs/dbraw/zinc/37/60/21/1024376021.db2.gz	VCVQSRCYSKKPBA-GFCCVEGCSA-N	-1	1	248.326	1.686	50	30	in-man	BDEAMM
CC[C@H](Oc1ccccc1)C(=O)Nc1nnn[n-]1	ZINC000008325756	350138249	/nfs/dbraw/zinc/13/82/49/350138249.db2.gz	FERNKODRBWPYEQ-VIFPVBQESA-N	-1	1	247.258	1.645	50	30		BDEAMM
CC[C@H](Oc1ccccc1)C(=O)Nc1nn[n-]n1	ZINC000008325756	350138252	/nfs/dbraw/zinc/13/82/52/350138252.db2.gz	FERNKODRBWPYEQ-VIFPVBQESA-N	-1	1	247.258	1.645	50	30		BDEAMM
CC(=O)N(C)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000100437029	191063200	/nfs/dbraw/zinc/06/32/00/191063200.db2.gz	MRUZFCJWOGXTMD-UHFFFAOYSA-N	-1	1	245.234	1.314	50	30		BDEAMM
C/C(=N\[O-])c1csc(-c2ccno2)n1	ZINC000013469677	188105717	/nfs/dbraw/zinc/10/57/17/188105717.db2.gz	ZGTFKQDHLLRFOG-VZUCSPMQSA-N	-1	1	209.230	1.996	50	30		BDEAMM
Cc1ccc2occ(/C=N/[O-])c(=O)c2c1	ZINC000012341736	188164428	/nfs/dbraw/zinc/16/44/28/188164428.db2.gz	ZMADWYYNFSUAMK-LFYBBSHMSA-N	-1	1	203.197	1.910	50	30		BDEAMM
Oc1ccc(C=Nn2cn[n-]c2=S)cc1	ZINC000006557368	183267140	/nfs/dbraw/zinc/26/71/40/183267140.db2.gz	GYCBGGFOSWMRDZ-VZUCSPMQSA-N	-1	1	220.257	1.528	50	30		BDEAMM
CSCC(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000028987543	384975623	/nfs/dbraw/zinc/97/56/23/384975623.db2.gz	YFXQLPBOEIVEDA-UHFFFAOYSA-N	-1	1	240.210	1.775	50	30		BDEAMM
C=CCO[C@@H]1CCN(C(=O)c2cncc([O-])c2)C1	ZINC000096502618	388821837	/nfs/dbraw/zinc/82/18/37/388821837.db2.gz	QFDKRDFSEXBOLG-GFCCVEGCSA-N	-1	1	248.282	1.204	50	30		BDEAMM
COC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000019702864	174013043	/nfs/dbraw/zinc/01/30/43/174013043.db2.gz	JNBVXNSWFXSRGS-UHFFFAOYSA-N	-1	1	204.181	1.482	50	30	biogenic	BDEAMM
C/C(=N\[O-])c1ccc(S(=O)(=O)N(C)C)cc1	ZINC000004801716	259301772	/nfs/dbraw/zinc/30/17/72/259301772.db2.gz	DZZBFGKTHVZPBT-DHZHZOJOSA-N	-1	1	242.300	1.135	50	30		BDEAMM
Cc1ccc2[nH]c(C(C#N)=N[O-])nc2c1	ZINC000013130099	188106401	/nfs/dbraw/zinc/10/64/01/188106401.db2.gz	IPEUWXJGNKVUTC-NTEUORMPSA-N	-1	1	200.201	1.573	50	30		BDEAMM
Cc1cnc(NN=Cc2cccs2)[n-]c1=O	ZINC000004159613	188156527	/nfs/dbraw/zinc/15/65/27/188156527.db2.gz	VZUSKOYRCPENNO-WUXMJOGZSA-N	-1	1	234.284	1.586	50	30		BDEAMM
CC1=NN(c2ccc(C)cc2)C(=O)/C1=N/[O-]	ZINC000255997184	538703523	/nfs/dbraw/zinc/70/35/23/538703523.db2.gz	QMHWFKVAVCDPIA-JLHYYAGUSA-N	-1	1	217.228	1.548	50	30		BDEAMM
C/C(CS(=O)(=O)c1ccccc1)=N\[O-]	ZINC000100059669	384613942	/nfs/dbraw/zinc/61/39/42/384613942.db2.gz	FGMYBKVSGPOVTM-CSKARUKUSA-N	-1	1	213.258	1.310	50	30		BDEAMM
C#CCN(C)C(=O)c1ccc([O-])cc1F	ZINC000234245485	166157488	/nfs/dbraw/zinc/15/74/88/166157488.db2.gz	MJCZVYVNLSYSQZ-UHFFFAOYSA-N	-1	1	207.204	1.237	50	30		BDEAMM
C#CCNC(=O)c1ccc(Cl)cc1[O-]	ZINC000019836524	166186501	/nfs/dbraw/zinc/18/65/01/166186501.db2.gz	VEWVTOYMGXMORK-UHFFFAOYSA-N	-1	1	209.632	1.409	50	30		BDEAMM
COc1ccc(C(=O)C=C(O)C(=O)[O-])cc1	ZINC000100316664	175052153	/nfs/dbraw/zinc/05/21/53/175052153.db2.gz	ORNVKJLDTIFUFH-POHAHGRESA-N	-1	1	222.196	1.404	50	30		BDEAMM
Cc1[nH][n-]c(=O)c1N=Nc1cccnc1Cl	ZINC000012413078	188164372	/nfs/dbraw/zinc/16/43/72/188164372.db2.gz	VAFUCSLCSRRSRJ-UHFFFAOYSA-N	-1	1	237.650	1.009	50	30		BDEAMM
O=[N+]([O-])c1cc2c(cc1C=N[O-])OCO2	ZINC000252470042	363284526	/nfs/dbraw/zinc/28/45/26/363284526.db2.gz	QSUKJRNTONMMNX-UHFFFAOYSA-N	-1	1	210.145	1.132	50	30		BDEAMM
NC(=O)N1CCC(=N[O-])c2ccccc21	ZINC000252464784	363282282	/nfs/dbraw/zinc/28/22/82/363282282.db2.gz	LGGDBMUJQNXJSP-UHFFFAOYSA-N	-1	1	205.217	1.154	50	30		BDEAMM
N/C(=N/[O-])c1ccc(Br)o1	ZINC000034961490	181179242	/nfs/dbraw/zinc/17/92/42/181179242.db2.gz	RXAZVJRYVBWHRH-UHFFFAOYSA-N	-1	1	205.011	1.137	50	30		BDEAMM
Nc1cc2cccc3c2c(c1)C(=O)N([O-])C3=O	ZINC000000097016	181692177	/nfs/dbraw/zinc/69/21/77/181692177.db2.gz	SAWLDYRYYCCJQA-UHFFFAOYSA-N	-1	1	228.207	1.407	50	30		BDEAMM
[O-]N=C(Cc1ncc[nH]1)c1ccccc1	ZINC000254501839	388808546	/nfs/dbraw/zinc/80/85/46/388808546.db2.gz	WDKJZPYRHWUAOT-UHFFFAOYSA-N	-1	1	201.229	1.831	50	30		BDEAMM
COc1ccc(/C(C)=N/[O-])c(OC)c1OC	ZINC000000025880	175045584	/nfs/dbraw/zinc/04/55/84/175045584.db2.gz	RZBYRZGXQAIQOM-KPKJPENVSA-N	-1	1	225.244	1.911	50	30		BDEAMM
COc1ccc(C=CC(O)=CC(=O)C(=O)[O-])cc1	ZINC000004812997	175046431	/nfs/dbraw/zinc/04/64/31/175046431.db2.gz	CCBVIZCVWBKHIQ-FDURECBRSA-N	-1	1	248.234	1.804	50	30		BDEAMM
COc1ccc(C=CC(=O)C=C(O)C(=O)[O-])cc1	ZINC000004812997	175046432	/nfs/dbraw/zinc/04/64/32/175046432.db2.gz	CCBVIZCVWBKHIQ-FDURECBRSA-N	-1	1	248.234	1.804	50	30		BDEAMM
COc1cc(C=N[O-])cc(OC)c1OC	ZINC000252462232	522311775	/nfs/dbraw/zinc/31/17/75/522311775.db2.gz	QVZGKUBQTJBLKI-UHFFFAOYSA-N	-1	1	211.217	1.521	50	30		BDEAMM
O=[N+]([O-])c1ccc([O-])c(C=Nc2c[nH]nn2)c1	ZINC000004396608	342861480	/nfs/dbraw/zinc/86/14/80/342861480.db2.gz	IKXLRICQELFMHA-ONNFQVAWSA-N	-1	1	233.187	1.169	50	30		BDEAMM
CC(=O)C1=C([O-])C(=O)c2occc2C1=O	ZINC000101369776	188159434	/nfs/dbraw/zinc/15/94/34/188159434.db2.gz	ITYREAMSZMEKKK-UHFFFAOYSA-N	-1	1	206.153	1.060	50	30		BDEAMM
CC(=O)C1=C([O-])c2ccoc2C(=O)C1=O	ZINC000101369776	188159436	/nfs/dbraw/zinc/15/94/36/188159436.db2.gz	ITYREAMSZMEKKK-UHFFFAOYSA-N	-1	1	206.153	1.060	50	30		BDEAMM
N#Cc1ccc(CSc2nccc(=O)[n-]2)cc1	ZINC000015379217	181111012	/nfs/dbraw/zinc/11/10/12/181111012.db2.gz	FOOPUTUAGVEYHM-UHFFFAOYSA-N	-1	1	243.291	1.934	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccccc2)n1	ZINC000031649522	372086277	/nfs/dbraw/zinc/08/62/77/372086277.db2.gz	VGHMMSWSJBDFKP-JYRVWZFOSA-N	-1	1	228.255	1.524	50	30		BDEAMM
C=CC[C@@]1(C(=O)[O-])CCCN(Cc2ncc[nH]2)C1	ZINC000091770525	386306912	/nfs/dbraw/zinc/30/69/12/386306912.db2.gz	HKCANHQUZBWLKK-CYBMUJFWSA-N	-1	1	249.314	1.653	50	30		BDEAMM
CC1=NN(c2ccccc2)C(=O)/C1=N/[O-]	ZINC000100071947	168135090	/nfs/dbraw/zinc/13/50/90/168135090.db2.gz	JHTUXIJDZXONIE-FMIVXFBMSA-N	-1	1	203.201	1.239	50	30		BDEAMM
COc1cccc(C=Nn2cn[n-]c2=S)c1	ZINC000006794026	175241804	/nfs/dbraw/zinc/24/18/04/175241804.db2.gz	KVCXWYWVQYTUOK-WUXMJOGZSA-N	-1	1	234.284	1.831	50	30		BDEAMM
COc1cccc2c1C(=O)C([O-])=CC2=O	ZINC000000337785	175300754	/nfs/dbraw/zinc/30/07/54/175300754.db2.gz	FYKICSYZKOGCIS-UHFFFAOYSA-N	-1	1	204.181	1.516	50	30		BDEAMM
O=C1N=C(C=N[O-])C(c2ccccc2)N1	ZINC000585181710	344278078	/nfs/dbraw/zinc/27/80/78/344278078.db2.gz	OKVRTKRUAMXVAJ-IZZDOVSWSA-N	-1	1	203.201	1.590	50	30		BDEAMM
N#Cc1c(=O)[n-]c(=S)[nH]c1-c1ccco1	ZINC000002757968	181073062	/nfs/dbraw/zinc/07/30/62/181073062.db2.gz	NASUXDVGVOXDOR-UHFFFAOYSA-N	-1	1	219.225	1.976	50	30		BDEAMM
CCc1ccc(CN=Nc2nn[n-]n2)cc1	ZINC000006791634	360849163	/nfs/dbraw/zinc/84/91/63/360849163.db2.gz	PVHQQTUQRIIVKR-YRNVUSSQSA-N	-1	1	216.248	1.208	50	30		BDEAMM
Cc1ccc(C=NNc2nc(C)cc(=O)[n-]2)o1	ZINC000018211178	371064970	/nfs/dbraw/zinc/06/49/70/371064970.db2.gz	KKFLWEROVPBRFP-WUXMJOGZSA-N	-1	1	232.243	1.426	50	30		BDEAMM
O=C(Nc1nnn[n-]1)c1ccccc1Cl	ZINC000033281599	385285640	/nfs/dbraw/zinc/28/56/40/385285640.db2.gz	UNQCWBFARCCWLR-UHFFFAOYSA-N	-1	1	223.623	1.489	50	30		BDEAMM
O=C(Nc1nn[n-]n1)c1ccccc1Cl	ZINC000033281599	385285643	/nfs/dbraw/zinc/28/56/43/385285643.db2.gz	UNQCWBFARCCWLR-UHFFFAOYSA-N	-1	1	223.623	1.489	50	30		BDEAMM
N#Cc1c(=O)[n-]c(=S)[nH]c1-c1ccncc1	ZINC000008730732	411274645	/nfs/dbraw/zinc/27/46/45/411274645.db2.gz	WJUIFCAXYLBGRS-UHFFFAOYSA-N	-1	1	230.252	1.405	50	30		BDEAMM
COc1ccc(C=Nn2cn[n-]c2=S)cc1	ZINC000000256494	175048941	/nfs/dbraw/zinc/04/89/41/175048941.db2.gz	ASQBCLWCJLOOEY-WUXMJOGZSA-N	-1	1	234.284	1.831	50	30		BDEAMM
Cc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1	ZINC000006295337	178357552	/nfs/dbraw/zinc/35/75/52/178357552.db2.gz	BINBCNYZPVEZEC-RIYZIHGNSA-N	-1	1	242.282	1.833	50	30		BDEAMM
COc1c2c(cc(/C=N/[O-])c1[N+](=O)[O-])OCO2	ZINC000036559135	361173196	/nfs/dbraw/zinc/17/31/96/361173196.db2.gz	NCOSPBOIZZMJNG-XCVCLJGOSA-N	-1	1	240.171	1.140	50	30		BDEAMM
CCc1ccc(CN=Nc2nn[n-]n2)cc1	ZINC000013139277	361250345	/nfs/dbraw/zinc/25/03/45/361250345.db2.gz	PVHQQTUQRIIVKR-UHFFFAOYSA-N	-1	1	216.248	1.208	50	30		BDEAMM
N#Cc1ccc(Nc2nccc(=O)[n-]2)cc1	ZINC000008700471	370355798	/nfs/dbraw/zinc/35/57/98/370355798.db2.gz	BBNOJNASJQRRSH-UHFFFAOYSA-N	-1	1	212.212	1.385	50	30		BDEAMM
C=CCSC(=S)[N-]N1CCCC1	ZINC000002504799	386677827	/nfs/dbraw/zinc/67/78/27/386677827.db2.gz	QFOHDDHMXMSWES-UHFFFAOYSA-N	-1	1	202.348	1.791	50	30		BDEAMM
CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C#N)cc1	ZINC000075147879	387042082	/nfs/dbraw/zinc/04/20/82/387042082.db2.gz	UWTPDHTUFFCPJK-NSHDSACASA-N	-1	1	249.295	1.602	50	30		BDEAMM
CCN(CC)c1ncnc(Cl)c1/C=N/[O-]	ZINC000049597418	387423437	/nfs/dbraw/zinc/42/34/37/387423437.db2.gz	SMXWCVPZJAZOIZ-WLRTZDKTSA-N	-1	1	228.683	1.784	50	30		BDEAMM
CCOC(=O)/C(=N/[O-])NCc1ccccc1	ZINC000012336667	170180214	/nfs/dbraw/zinc/18/02/14/170180214.db2.gz	PHPBKSQXILNADJ-UHFFFAOYSA-N	-1	1	222.244	1.127	50	30		BDEAMM
C#CCCCS(=O)(=O)[N-]c1ccccn1	ZINC000328594560	518249538	/nfs/dbraw/zinc/24/95/38/518249538.db2.gz	UOEUZURRINIIKF-UHFFFAOYSA-N	-1	1	224.285	1.237	50	30		BDEAMM
Cc1cc([O-])n(-c2ccccc2)c(=O)c1C#N	ZINC000105627545	178201326	/nfs/dbraw/zinc/20/13/26/178201326.db2.gz	KYTZAAGGVBMEFO-UHFFFAOYSA-N	-1	1	226.235	1.723	50	30		BDEAMM
Cc1ccc([O-])c(C(=O)/C=C/N(C)C)c1	ZINC000022996479	343057466	/nfs/dbraw/zinc/05/74/66/343057466.db2.gz	MKKLIEIMAOOPBV-VOTSOKGWSA-N	-1	1	205.257	1.959	50	30		BDEAMM
C=CCn1nc(CNc2ccc(F)cc2)[n-]c1=O	ZINC000036559155	188278709	/nfs/dbraw/zinc/27/87/09/188278709.db2.gz	MFPVODPNFQQWSQ-UHFFFAOYSA-N	-1	1	248.261	1.509	50	30		BDEAMM
CC(CS(=O)(=O)c1ccccc1)=N[O-]	ZINC000252460426	363267858	/nfs/dbraw/zinc/26/78/58/363267858.db2.gz	FGMYBKVSGPOVTM-UHFFFAOYSA-N	-1	1	213.258	1.310	50	30		BDEAMM
CC1=NN(c2ccccc2)C(=O)C1=N[O-]	ZINC000252460935	363275111	/nfs/dbraw/zinc/27/51/11/363275111.db2.gz	JHTUXIJDZXONIE-UHFFFAOYSA-N	-1	1	203.201	1.239	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccccc2)n1	ZINC000007026680	361175462	/nfs/dbraw/zinc/17/54/62/361175462.db2.gz	VGHMMSWSJBDFKP-MDWZMJQESA-N	-1	1	228.255	1.524	50	30		BDEAMM
C[C@]1(C#N)CCCN(C(=O)c2cncc([O-])c2)C1	ZINC000584890377	369037427	/nfs/dbraw/zinc/03/74/27/369037427.db2.gz	UAQYRNISEHXQGX-CYBMUJFWSA-N	-1	1	245.282	1.553	50	30		BDEAMM
C=CCSc1nc2c(c(=O)[n-]1)CCC2	ZINC000008844207	386980010	/nfs/dbraw/zinc/98/00/10/386980010.db2.gz	XGMUVDJYUQVTPM-UHFFFAOYSA-N	-1	1	208.286	1.537	50	30		BDEAMM
O=C1[N-]C(=O)/C(=N/Nc2ccccc2)S1	ZINC000100746929	387473184	/nfs/dbraw/zinc/47/31/84/387473184.db2.gz	TYNZBQSLKBLMDX-WQLSENKSSA-N	-1	1	221.241	1.395	50	30		BDEAMM
O=C(Nc1nnn[n-]1)C1C2CC3CC(C2)CC1C3	ZINC000012343422	388717344	/nfs/dbraw/zinc/71/73/44/388717344.db2.gz	MVDKOOLABHVERJ-UHFFFAOYSA-N	-1	1	247.302	1.860	50	30		BDEAMM
O=C(Nc1nn[n-]n1)C1C2CC3CC(C2)CC1C3	ZINC000012343422	388717347	/nfs/dbraw/zinc/71/73/47/388717347.db2.gz	MVDKOOLABHVERJ-UHFFFAOYSA-N	-1	1	247.302	1.860	50	30		BDEAMM
Cc1ccc(/C=C2/S/C(=N/[O-])NC2=O)cc1	ZINC000005614974	178355983	/nfs/dbraw/zinc/35/59/83/178355983.db2.gz	BWSLPVUIKGMDKG-RMKNXTFCSA-N	-1	1	234.280	1.944	50	30		BDEAMM
CCOc1cc(/C=N/O)cc([N+](=O)[O-])c1[O-]	ZINC000004819741	343273487	/nfs/dbraw/zinc/27/34/87/343273487.db2.gz	ALHAIRVVIBXYHP-BJMVGYQFSA-N	-1	1	226.188	1.507	50	30		BDEAMM
N#Cc1c(=O)[n-]c(=S)[nH]c1-c1cccnc1	ZINC000005052444	181072463	/nfs/dbraw/zinc/07/24/63/181072463.db2.gz	OFEUSEIZEIOSCH-UHFFFAOYSA-N	-1	1	230.252	1.778	50	30		BDEAMM
N/C(=N/[O-])c1ccccc1OC(F)(F)F	ZINC000004287514	181179944	/nfs/dbraw/zinc/17/99/44/181179944.db2.gz	KGHGHEPVWUOJAZ-UHFFFAOYSA-N	-1	1	220.150	1.680	50	30		BDEAMM
N/C(=N\[O-])[C@H]1CC(c2ccc(F)cc2)=NO1	ZINC000034929281	181180889	/nfs/dbraw/zinc/18/08/89/181180889.db2.gz	CELDBWJHDOPTBI-SECBINFHSA-N	-1	1	223.207	1.065	50	30		BDEAMM
Cc1n[n-]c(=S)n1N=Cc1ccccc1O	ZINC000252616838	364089326	/nfs/dbraw/zinc/08/93/26/364089326.db2.gz	KGOICUJVOBKFLJ-UHFFFAOYSA-N	-1	1	234.284	1.837	50	30		BDEAMM
C=CC[N-]S(=O)(=O)c1cc(F)ccc1F	ZINC000013330459	384577931	/nfs/dbraw/zinc/57/79/31/384577931.db2.gz	NJLAKNDHTCOXQM-UHFFFAOYSA-N	-1	1	233.239	1.429	50	30		BDEAMM
N/C(=N/[O-])c1ccc(F)cc1C(F)(F)F	ZINC000167709816	385331921	/nfs/dbraw/zinc/33/19/21/385331921.db2.gz	OKMSDQFYSBNVAK-UHFFFAOYSA-N	-1	1	222.141	1.939	50	30		BDEAMM
C=CCNc1nc2[nH]c([O-])cc(=O)c2s1	ZINC000006620384	387592359	/nfs/dbraw/zinc/59/23/59/387592359.db2.gz	APTYAKLBQSQKMX-UHFFFAOYSA-N	-1	1	223.257	1.700	50	30		BDEAMM
C[C@@H](CC#N)NC(=O)c1cc(F)ccc1[O-]	ZINC000095409020	388767824	/nfs/dbraw/zinc/76/78/24/388767824.db2.gz	MZXGLPLYXYCVTK-ZETCQYMHSA-N	-1	1	222.219	1.563	50	30		BDEAMM
CCOC([O-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000000046534	170178873	/nfs/dbraw/zinc/17/88/73/170178873.db2.gz	DFWQXANLGSXMKF-UHFFFAOYSA-N	-1	1	243.284	1.634	50	30		BDEAMM
CCOC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000000046534	170178874	/nfs/dbraw/zinc/17/88/74/170178874.db2.gz	DFWQXANLGSXMKF-UHFFFAOYSA-N	-1	1	243.284	1.634	50	30		BDEAMM
C=CCCCSc1nc2[nH]ncc2c(=O)[nH]1	ZINC000072293909	166246153	/nfs/dbraw/zinc/24/61/53/166246153.db2.gz	TYLBNFRITHQSOJ-UHFFFAOYSA-N	-1	1	236.300	1.705	50	30		BDEAMM
C=CCC1([C@H](C)CCC)C(=O)[N-]C(=O)NC1=O	ZINC000003874950	355350477	/nfs/dbraw/zinc/35/04/77/355350477.db2.gz	KQPKPCNLIDLUMF-MRVPVSSYSA-N	-1	1	238.287	1.351	50	30	fda	BDEAMM
CC(=O)OC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000019703282	371183529	/nfs/dbraw/zinc/18/35/29/371183529.db2.gz	KDKSFHSCJJIDBU-UHFFFAOYSA-N	-1	1	232.191	1.398	50	30	biogenic	BDEAMM
S=c1[n-]ncn1N=Cc1ccccc1	ZINC000007991543	372218450	/nfs/dbraw/zinc/21/84/50/372218450.db2.gz	SOJDFRMKXRGAEQ-UHFFFAOYSA-N	-1	1	204.258	1.823	50	30		BDEAMM
S=c1[n-]ncn1N=Cc1ccc2c(c1)OCO2	ZINC000006322596	183314771	/nfs/dbraw/zinc/31/47/71/183314771.db2.gz	NOYAZDZULKWWKW-UUILKARUSA-N	-1	1	248.267	1.552	50	30		BDEAMM
Cc1ccc2c(=O)c(/C=N/[O-])coc2c1	ZINC000100143989	387471432	/nfs/dbraw/zinc/47/14/32/387471432.db2.gz	NRJXJSPZOKLNDD-LFYBBSHMSA-N	-1	1	203.197	1.910	50	30		BDEAMM
CCOC(=O)C1=C(C)NC(C=N[O-])C1=O	ZINC000100208557	170287820	/nfs/dbraw/zinc/28/78/20/170287820.db2.gz	WLZLJGKPIZGSMP-ONNFQVAWSA-N	-1	1	212.205	1.014	50	30		BDEAMM
C#CCN(CC#N)C(=O)c1ccc([O-])cc1F	ZINC000253425152	518255336	/nfs/dbraw/zinc/25/53/36/518255336.db2.gz	PVWMBYJJLMUJBQ-UHFFFAOYSA-N	-1	1	232.214	1.130	50	30		BDEAMM
C=CCC1([C@@H](C)CCC)C(=O)[N-]C(=O)NC1=O	ZINC000002005550	347714644	/nfs/dbraw/zinc/71/46/44/347714644.db2.gz	KQPKPCNLIDLUMF-QMMMGPOBSA-N	-1	1	238.287	1.351	50	30	fda	BDEAMM
COc1cc(C=N[O-])ccc1OCC#N	ZINC000252470038	363284499	/nfs/dbraw/zinc/28/44/99/363284499.db2.gz	PIVXXFZLYWOBOB-UHFFFAOYSA-N	-1	1	206.201	1.406	50	30		BDEAMM
N#Cc1c(S)[n-]c(=O)cc1C(F)(F)F	ZINC000006505196	181072901	/nfs/dbraw/zinc/07/29/01/181072901.db2.gz	RECUJTRTRXDLFV-UHFFFAOYSA-N	-1	1	220.175	1.554	50	30		BDEAMM
C=C(C)C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1	ZINC000000291497	355893773	/nfs/dbraw/zinc/89/37/73/355893773.db2.gz	MXLQAWXKAKUDHC-UHFFFAOYSA-N	-1	1	243.266	1.429	50	30		BDEAMM
Cc1[n-]c(=O)c(C#N)cc1-c1ccncc1	ZINC000009224016	370426883	/nfs/dbraw/zinc/42/68/83/370426883.db2.gz	PZRHRDRVRGEVNW-UHFFFAOYSA-N	-1	1	211.224	1.617	50	30	fda	BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2cccs2)n1	ZINC000008691110	372854789	/nfs/dbraw/zinc/85/47/89/372854789.db2.gz	QKACJDNNARJSON-IZZDOVSWSA-N	-1	1	234.284	1.586	50	30		BDEAMM
N#Cc1cccc(CSc2nccc(=O)[n-]2)c1	ZINC000013465946	384358217	/nfs/dbraw/zinc/35/82/17/384358217.db2.gz	RAEREXKLOBAQNM-UHFFFAOYSA-N	-1	1	243.291	1.934	50	30		BDEAMM
Cc1cc(C(F)(F)F)c(C#N)c(=O)[n-]1	ZINC000008648833	388669091	/nfs/dbraw/zinc/66/90/91/388669091.db2.gz	IMPQPQKUDMOZHV-UHFFFAOYSA-N	-1	1	202.135	1.574	50	30		BDEAMM
C[C@H](CC#N)NC(=O)c1cc(F)ccc1[O-]	ZINC000095409021	388767599	/nfs/dbraw/zinc/76/75/99/388767599.db2.gz	MZXGLPLYXYCVTK-SSDOTTSWSA-N	-1	1	222.219	1.563	50	30		BDEAMM
Cc1cnc(NN=Cc2ccccc2O)[n-]c1=O	ZINC000003945050	188275422	/nfs/dbraw/zinc/27/54/22/188275422.db2.gz	AJUILXAUHYEOOZ-VGOFMYFVSA-N	-1	1	244.254	1.230	50	30		BDEAMM
N#Cc1c(=O)[n-]ccc1NCc1ccccc1	ZINC000000190894	181078350	/nfs/dbraw/zinc/07/83/50/181078350.db2.gz	KLVLUGWKHCQCLS-UHFFFAOYSA-N	-1	1	225.251	1.859	50	30		BDEAMM
CC[C@@H](Oc1ccccc1)C(=O)Nc1nnn[n-]1	ZINC000008326525	372569477	/nfs/dbraw/zinc/56/94/77/372569477.db2.gz	FERNKODRBWPYEQ-SECBINFHSA-N	-1	1	247.258	1.645	50	30		BDEAMM
CC[C@@H](Oc1ccccc1)C(=O)Nc1nn[n-]n1	ZINC000008326525	372569484	/nfs/dbraw/zinc/56/94/84/372569484.db2.gz	FERNKODRBWPYEQ-SECBINFHSA-N	-1	1	247.258	1.645	50	30		BDEAMM
O=C(NO)c1cc2ccccc2cc1[O-]	ZINC000028099433	182280482	/nfs/dbraw/zinc/28/04/82/182280482.db2.gz	BVXHPRFAVBFDIA-UHFFFAOYSA-N	-1	1	203.197	1.664	50	30		BDEAMM
CCOC(=O)C(C#N)=N[N-]c1ccccc1C#N	ZINC000000279091	170181842	/nfs/dbraw/zinc/18/18/42/170181842.db2.gz	IFYHQFTWSLGQFX-LFIBNONCSA-N	-1	1	242.238	1.413	50	30		BDEAMM
COc1ccc(C=CC(O)=CC(=O)C(=O)[O-])cc1	ZINC000005690728	980201712	/nfs/dbraw/zinc/20/17/12/980201712.db2.gz	CCBVIZCVWBKHIQ-NOPSOZLTSA-N	-1	1	248.234	1.804	50	30		BDEAMM
COc1ccc(C=CC(=O)C=C(O)C(=O)[O-])cc1	ZINC000005690728	980201719	/nfs/dbraw/zinc/20/17/19/980201719.db2.gz	CCBVIZCVWBKHIQ-NOPSOZLTSA-N	-1	1	248.234	1.804	50	30		BDEAMM
Cc1ccc(CN=Nc2nn[n-]n2)s1	ZINC000006301919	178358759	/nfs/dbraw/zinc/35/87/59/178358759.db2.gz	UAFIRPJNQPUGKG-XBXARRHUSA-N	-1	1	208.250	1.016	50	30		BDEAMM
N#CC(C#N)=N[N-]c1ccc(F)c(F)c1F	ZINC000000110933	342675118	/nfs/dbraw/zinc/67/51/18/342675118.db2.gz	WPHRQKNWPHWSNZ-UHFFFAOYSA-N	-1	1	224.145	1.919	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccco2)n1	ZINC000008742073	342803999	/nfs/dbraw/zinc/80/39/99/342803999.db2.gz	YZMFOBBCRBZZMU-IZZDOVSWSA-N	-1	1	218.216	1.117	50	30		BDEAMM
CCOc1ccccc1CN=Nc1nn[n-]n1	ZINC000250528679	362808451	/nfs/dbraw/zinc/80/84/51/362808451.db2.gz	ZRSVBCANPMXANU-UHFFFAOYSA-N	-1	1	232.247	1.044	50	30		BDEAMM
CC(=O)Nc1c(=O)[n-]n2c1nc(C)cc2C	ZINC000005958127	188277933	/nfs/dbraw/zinc/27/79/33/188277933.db2.gz	PFDPVCWJLVBNGD-UHFFFAOYSA-N	-1	1	220.232	1.660	50	30		BDEAMM
C#CCSc1nc(C)c(CCC)c(=O)[n-]1	ZINC000013467699	355853161	/nfs/dbraw/zinc/85/31/61/355853161.db2.gz	XUSWZLVIPADYNG-UHFFFAOYSA-N	-1	1	222.313	1.756	50	30		BDEAMM
C=C(C)C[C@]1(CC)C(=O)[N-]C(=S)NC1=O	ZINC000017819960	356475688	/nfs/dbraw/zinc/47/56/88/356475688.db2.gz	XMQICEWOKPEQRG-UHFFFAOYSA-N	-1	1	226.301	1.720	50	30		BDEAMM
C=C(C)C[C@@]1(CC)C(=O)[N-]C(=S)NC1=O	ZINC000017819960	356475691	/nfs/dbraw/zinc/47/56/91/356475691.db2.gz	XMQICEWOKPEQRG-UHFFFAOYSA-N	-1	1	226.301	1.720	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2cccn2C)n1	ZINC000252605793	363992684	/nfs/dbraw/zinc/99/26/84/363992684.db2.gz	GLYPNWYSBOTTMJ-UHFFFAOYSA-N	-1	1	231.259	1.275	50	30		BDEAMM
Nc1nc[n-]c(=O)c1N=Cc1ccc(O)cc1	ZINC000252612766	364055780	/nfs/dbraw/zinc/05/57/80/364055780.db2.gz	IVZZJTFYWWKPNY-UHFFFAOYSA-N	-1	1	230.227	1.221	50	30		BDEAMM
COC(=O)C(=O)C1=C([O-])c2ccccc2CC1	ZINC000111442199	368419750	/nfs/dbraw/zinc/41/97/50/368419750.db2.gz	UHGSWZFWUMAHPQ-UHFFFAOYSA-N	-1	1	232.235	1.644	50	30		BDEAMM
S=c1[n-]ncn1N=Cc1ccccc1	ZINC000000309874	183314634	/nfs/dbraw/zinc/31/46/34/183314634.db2.gz	SOJDFRMKXRGAEQ-IZZDOVSWSA-N	-1	1	204.258	1.823	50	30		BDEAMM
CN(C)/C=C1\Oc2cc([O-])ccc2C1=O	ZINC000226848656	172350897	/nfs/dbraw/zinc/35/08/97/172350897.db2.gz	CFVHCQSRXXCZPD-POHAHGRESA-N	-1	1	205.213	1.370	50	30		BDEAMM
Cc1[nH]ncc1C(=O)Nc1cc(C#N)ccc1[O-]	ZINC000075093114	345840567	/nfs/dbraw/zinc/84/05/67/345840567.db2.gz	BJWVDWSVEUOPIG-UHFFFAOYSA-N	-1	1	242.238	1.548	50	30		BDEAMM
CCOC([O-])=NS(=O)(=O)Cc1ccccc1	ZINC000075261201	356925786	/nfs/dbraw/zinc/92/57/86/356925786.db2.gz	BDRAKWHEOPAVJL-UHFFFAOYSA-N	-1	1	243.284	1.467	50	30		BDEAMM
CCOC(=O)[N-]S(=O)(=O)Cc1ccccc1	ZINC000075261201	356925790	/nfs/dbraw/zinc/92/57/90/356925790.db2.gz	BDRAKWHEOPAVJL-UHFFFAOYSA-N	-1	1	243.284	1.467	50	30		BDEAMM
Cc1n[n-]c(=S)n1N=Cc1ccc(O)cc1	ZINC000002392059	383961739	/nfs/dbraw/zinc/96/17/39/383961739.db2.gz	XBAFWQQHWOBJCQ-IZZDOVSWSA-N	-1	1	234.284	1.837	50	30		BDEAMM
[O-]/N=C(/CN1CCOCC1)c1ccccc1	ZINC000004697309	384076033	/nfs/dbraw/zinc/07/60/33/384076033.db2.gz	UBAXQEDBBHSFET-SEYXRHQNSA-N	-1	1	220.272	1.197	50	30		BDEAMM
COc1ccc([N+](=O)[O-])c(C(C=O)=C[O-])c1	ZINC000100000504	384607076	/nfs/dbraw/zinc/60/70/76/384607076.db2.gz	BHNXQHWOAKUZCW-UHFFFAOYSA-N	-1	1	223.184	1.085	50	30		BDEAMM
Cc1n[nH]cc1[N-]c1nccc(C#N)c1[N+](=O)[O-]	ZINC000095966033	388795515	/nfs/dbraw/zinc/79/55/15/388795515.db2.gz	HFIWIUSOUVSLMY-UHFFFAOYSA-N	-1	1	244.214	1.637	50	30		BDEAMM
COC(=O)c1cc(Br)c(C#N)[n-]1	ZINC000096179472	388810890	/nfs/dbraw/zinc/81/08/90/388810890.db2.gz	ZPZONPWQSYVMFI-UHFFFAOYSA-N	-1	1	229.033	1.435	50	30		BDEAMM
O=C1N/C(=N\[O-])S/C1=C/c1ccc(O)cc1	ZINC000005649466	342767777	/nfs/dbraw/zinc/76/77/77/342767777.db2.gz	SIQZQVLTAAORSK-VMPITWQZSA-N	-1	1	236.252	1.341	50	30		BDEAMM
[O-]c1c(Cl)cccc1C=Nc1nnc[nH]1	ZINC000005995957	342772436	/nfs/dbraw/zinc/77/24/36/342772436.db2.gz	RWLXNNTVECUSHB-NYYWCZLTSA-N	-1	1	222.635	1.914	50	30		BDEAMM
O=C1c2cccc3cc(O)cc(c32)C(=O)N1[O-]	ZINC000006667656	342780608	/nfs/dbraw/zinc/78/06/08/342780608.db2.gz	FLNFSJVXMHHOMM-UHFFFAOYSA-N	-1	1	229.191	1.531	50	30		BDEAMM
CCCNC(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000029056855	169183309	/nfs/dbraw/zinc/18/33/09/169183309.db2.gz	XDUXYYDDHASTLI-UHFFFAOYSA-N	-1	1	242.300	1.289	50	30		BDEAMM
CCCNC([O-])=NS(=O)(=O)c1ccccc1	ZINC000029056855	169183310	/nfs/dbraw/zinc/18/33/10/169183310.db2.gz	XDUXYYDDHASTLI-UHFFFAOYSA-N	-1	1	242.300	1.289	50	30		BDEAMM
O=C1c2ccc3c4c(ccc(c42)C(=O)N1[O-])CC3	ZINC000003160306	385230574	/nfs/dbraw/zinc/23/05/74/385230574.db2.gz	RCPDOIIWOLTHCC-UHFFFAOYSA-N	-1	1	239.230	1.924	50	30		BDEAMM
COc1ccc(NC(=O)NC([O-])=CC#N)cc1	ZINC000000171229	175143356	/nfs/dbraw/zinc/14/33/56/175143356.db2.gz	WRFFBSLTVSQIDA-UHFFFAOYSA-N	-1	1	233.227	1.257	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccccc2O)n1	ZINC000254697555	525343277	/nfs/dbraw/zinc/34/32/77/525343277.db2.gz	XVDNTAIBZHGIAL-UHFFFAOYSA-N	-1	1	244.254	1.642	50	30		BDEAMM
CCCCCCN1N=C(C)/C(=N/[O-])C1=O	ZINC000004990168	342755989	/nfs/dbraw/zinc/75/59/89/342755989.db2.gz	OFGJMPUMWCYAGJ-XFXZXTDPSA-N	-1	1	211.265	1.615	50	30		BDEAMM
CN(C)c1ccc(/C=N\[O-])cc1[N+](=O)[O-]	ZINC000006226687	342775263	/nfs/dbraw/zinc/77/52/63/342775263.db2.gz	YUMCLIQOJIWPEI-POHAHGRESA-N	-1	1	209.205	1.469	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(O)cc2)n1	ZINC000007891455	342794701	/nfs/dbraw/zinc/79/47/01/342794701.db2.gz	PRYXVASMZNISMM-NTUHNPAUSA-N	-1	1	244.254	1.230	50	30		BDEAMM
COc1ccc2c(c1)N([O-])C(=O)[C@H](C)O2	ZINC000033494428	344795905	/nfs/dbraw/zinc/79/59/05/344795905.db2.gz	CHXKMDPLRHHEOM-LURJTMIESA-N	-1	1	209.201	1.198	50	30		BDEAMM
N#Cc1c(=O)[n-]ccc1-c1ccc2c(c1)OCO2	ZINC000004002536	181071483	/nfs/dbraw/zinc/07/14/83/181071483.db2.gz	MLNFMLDJGFROGH-UHFFFAOYSA-N	-1	1	240.218	1.642	50	30		BDEAMM
N/C(=N\[O-])[C@@H]1CC(c2ccc(F)cc2)=NO1	ZINC000034929279	181181583	/nfs/dbraw/zinc/18/15/83/181181583.db2.gz	CELDBWJHDOPTBI-VIFPVBQESA-N	-1	1	223.207	1.065	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccccc2F)n1	ZINC000031841297	372117202	/nfs/dbraw/zinc/11/72/02/372117202.db2.gz	KTWHSCZCEKSURX-AUWJEWJLSA-N	-1	1	246.245	1.663	50	30		BDEAMM
O=C([O-])CN=C1CCc2ccccc2N1	ZINC000001870429	383938521	/nfs/dbraw/zinc/93/85/21/383938521.db2.gz	WIMRYHOZLBQVIW-UHFFFAOYSA-N	-1	1	204.229	1.528	50	30	biogenic	BDEAMM
Cn1nccc1[C@H]1Nc2ccccc2C(=O)N1[O-]	ZINC000005598852	385208636	/nfs/dbraw/zinc/20/86/36/385208636.db2.gz	KWFPTSOBUYBTRM-NSHDSACASA-N	-1	1	244.254	1.376	50	30		BDEAMM
C=CC[C@]1(C(=O)[O-])CCCN(Cc2ncc[nH]2)C1	ZINC000091770522	386305994	/nfs/dbraw/zinc/30/59/94/386305994.db2.gz	HKCANHQUZBWLKK-ZDUSSCGKSA-N	-1	1	249.314	1.653	50	30		BDEAMM
C[C@H]1ON=C(/C(=N/[O-])c2ccccc2)O1	ZINC000100741688	387473094	/nfs/dbraw/zinc/47/30/94/387473094.db2.gz	YSMUOSSHRWSSSL-UQHWUIMISA-N	-1	1	206.201	1.571	50	30	biogenic	BDEAMM
C=CCO[C@H]1CCN(C(=O)c2cncc([O-])c2)C1	ZINC000096502619	388821413	/nfs/dbraw/zinc/82/14/13/388821413.db2.gz	QFDKRDFSEXBOLG-LBPRGKRZSA-N	-1	1	248.282	1.204	50	30		BDEAMM
C=CCNC(=O)c1cc(Cl)ccc1[O-]	ZINC000019836621	166391553	/nfs/dbraw/zinc/39/15/53/166391553.db2.gz	FRVWYKQJPXTACY-UHFFFAOYSA-N	-1	1	211.648	1.961	50	30		BDEAMM
Nc1nc[n-]c(=O)c1N=Cc1ccccc1	ZINC000252627797	527574719	/nfs/dbraw/zinc/57/47/19/527574719.db2.gz	SBRXDMBBONRINK-UHFFFAOYSA-N	-1	1	214.228	1.515	50	30		BDEAMM
CCOc1ccc(CN=Nc2nn[n-]n2)cc1	ZINC000005247634	635255370	/nfs/dbraw/zinc/25/53/70/635255370.db2.gz	SWTMCFMAKAHICQ-YRNVUSSQSA-N	-1	1	232.247	1.044	50	30		BDEAMM
C(=CN=Nc1nn[n-]n1)Cc1ccccc1	ZINC000005578226	342766436	/nfs/dbraw/zinc/76/64/36/342766436.db2.gz	QBWXSGSAMQGELO-VCABWLAWSA-N	-1	1	214.232	1.311	50	30		BDEAMM
Nc1nc[n-]c(=O)c1N=Cc1ccccc1	ZINC000015924536	342903303	/nfs/dbraw/zinc/90/33/03/342903303.db2.gz	SBRXDMBBONRINK-AWNIVKPZSA-N	-1	1	214.228	1.103	50	30		BDEAMM
N/C(=N/[O-])c1ccccc1C(F)(F)F	ZINC000002547347	181179130	/nfs/dbraw/zinc/17/91/30/181179130.db2.gz	PVKWCVFBDWTUAU-UHFFFAOYSA-N	-1	1	204.151	1.800	50	30		BDEAMM
Cc1n[n-]c(=S)n1N=Cc1ccco1	ZINC000004698703	384074496	/nfs/dbraw/zinc/07/44/96/384074496.db2.gz	KOCYVBYFAVOGAN-UITAMQMPSA-N	-1	1	208.246	1.724	50	30		BDEAMM
O=[N+]([O-])c1cc(Cl)cc(/C=N/O)c1[O-]	ZINC000070461123	384110599	/nfs/dbraw/zinc/11/05/99/384110599.db2.gz	GLMWUTMBVIUXGO-YCRREMRBSA-N	-1	1	216.580	1.762	50	30		BDEAMM
COc1cc(/C=N/[O-])c(Br)cc1O	ZINC000100329729	384385371	/nfs/dbraw/zinc/38/53/71/384385371.db2.gz	VFNHRLCZQJMGJP-ONNFQVAWSA-N	-1	1	246.060	1.971	50	30		BDEAMM
O=CC(=C[O-])c1ccc(Br)cc1	ZINC000100000531	384606959	/nfs/dbraw/zinc/60/69/59/384606959.db2.gz	PRLAEKVWSOXWMG-UHFFFAOYSA-N	-1	1	227.057	1.931	50	30		BDEAMM
C/C(=N\[O-])c1cc2ccc(O)cc2oc1=O	ZINC000096515540	385251798	/nfs/dbraw/zinc/25/17/98/385251798.db2.gz	SCOQMKWOBFRDBR-WUXMJOGZSA-N	-1	1	219.196	1.697	50	30		BDEAMM
O=C(/C=C1\SC(=S)[N-]C1=O)c1ccccc1	ZINC000096118964	388809135	/nfs/dbraw/zinc/80/91/35/388809135.db2.gz	QJUMMBBIZCDIGD-TWGQIWQCSA-N	-1	1	249.316	1.901	50	30		BDEAMM
CC(C)(/C=N/O)N[N+](=O)C(C)(C)/C=N/O	ZINC000225407501	398098292	/nfs/dbraw/zinc/09/82/92/398098292.db2.gz	NTDNBQAJPTUGSZ-NXZHAISVSA-O	-1	1	217.249	1.318	50	30		BDEAMM
C#CCNC(=O)c1cc2ccccc2cc1[O-]	ZINC000013011869	166185617	/nfs/dbraw/zinc/18/56/17/166185617.db2.gz	DCZPIIYFUUBXFS-UHFFFAOYSA-N	-1	1	225.247	1.908	50	30		BDEAMM
C=CCNS(=O)(=O)c1sccc1/C=N/[O-]	ZINC000002462057	642352303	/nfs/dbraw/zinc/35/23/03/642352303.db2.gz	AMCACGRZXWSTFB-RMKNXTFCSA-N	-1	1	246.313	1.021	50	30		BDEAMM
COc1ccc2oc(=O)c(C(C)=N[O-])cc2c1	ZINC000254364319	642712947	/nfs/dbraw/zinc/71/29/47/642712947.db2.gz	MBSIFKIETJSWQP-UHFFFAOYSA-N	-1	1	233.223	2.000	50	30		BDEAMM
COc1ccc(C=Nn2cn[n-]c2=S)cc1	ZINC000008555895	987399914	/nfs/dbraw/zinc/39/99/14/987399914.db2.gz	ASQBCLWCJLOOEY-UHFFFAOYSA-N	-1	1	234.284	1.831	50	30		BDEAMM
COc1cc(/C=N/[O-])ccc1OCC#N	ZINC000013747064	342871149	/nfs/dbraw/zinc/87/11/49/342871149.db2.gz	PIVXXFZLYWOBOB-KPKJPENVSA-N	-1	1	206.201	1.406	50	30		BDEAMM
CC[C@@H](C#N)NC(=O)c1ccc([O-])cc1F	ZINC000234030620	343124352	/nfs/dbraw/zinc/12/43/52/343124352.db2.gz	MGXDPPUOAGSODG-ZETCQYMHSA-N	-1	1	222.219	1.563	50	30		BDEAMM
CN(C)/C=C/C(=O)c1cc(O)ccc1[O-]	ZINC000601189949	346611622	/nfs/dbraw/zinc/61/16/22/346611622.db2.gz	WQQUKNFAIHIJOJ-AATRIKPKSA-N	-1	1	207.229	1.356	50	30		BDEAMM
C=CCC1(CCCC)C(=O)[N-]C(=O)NC1=O	ZINC000005647333	346629908	/nfs/dbraw/zinc/62/99/08/346629908.db2.gz	RRWVWLGUQPLOMY-UHFFFAOYSA-N	-1	1	224.260	1.105	50	30		BDEAMM
CN(CC(=O)[O-])Cc1ccccc1C#N	ZINC000035304334	386831500	/nfs/dbraw/zinc/83/15/00/386831500.db2.gz	GVKQKJAOJLTJSK-UHFFFAOYSA-N	-1	1	204.229	1.075	50	30		BDEAMM
O=C1CCC(=O)C1=C([O-])C=CNc1ccccc1	ZINC000100672255	387471814	/nfs/dbraw/zinc/47/18/14/387471814.db2.gz	QVCKDSPDOQOMCH-CMDGGOBGSA-N	-1	1	243.262	1.730	50	30		BDEAMM
CCOC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000001275653	170320182	/nfs/dbraw/zinc/32/01/82/170320182.db2.gz	HYBPDYOUVYBYAM-UHFFFAOYSA-N	-1	1	218.208	1.872	50	30		BDEAMM
Nc1[nH]c(=S)[n-]c(=O)c1N=Cc1ccccc1	ZINC000242649303	527557992	/nfs/dbraw/zinc/55/79/92/527557992.db2.gz	SAKOXVNKDMWWLF-UHFFFAOYSA-N	-1	1	246.295	1.804	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2cccs2)n1	ZINC000254706348	642735574	/nfs/dbraw/zinc/73/55/74/642735574.db2.gz	QKACJDNNARJSON-UHFFFAOYSA-N	-1	1	234.284	1.998	50	30		BDEAMM
C/C(=N\[O-])c1cc2ccccc2oc1=O	ZINC000012410289	342851837	/nfs/dbraw/zinc/85/18/37/342851837.db2.gz	KCMRZOXMXWFGPX-KPKJPENVSA-N	-1	1	203.197	1.991	50	30		BDEAMM
CC[C@H]1CCc2[n-]c(=O)c(C#N)cc2C1	ZINC000043404445	343064346	/nfs/dbraw/zinc/06/43/46/343064346.db2.gz	ZEZAADUKABWSRG-QMMMGPOBSA-N	-1	1	202.257	1.761	50	30		BDEAMM
N/C(=N\[O-])c1ccc([N+](=O)[O-])cc1Cl	ZINC000142784025	368421017	/nfs/dbraw/zinc/42/10/17/368421017.db2.gz	NSFQGSYKNYKJCB-UHFFFAOYSA-N	-1	1	215.596	1.343	50	30		BDEAMM
CCOc1ccccc1CN=Nc1nn[n-]n1	ZINC000004150944	372153172	/nfs/dbraw/zinc/15/31/72/372153172.db2.gz	ZRSVBCANPMXANU-YRNVUSSQSA-N	-1	1	232.247	1.044	50	30		BDEAMM
[O-]/N=C/c1c(Cl)cnc2c1OCCO2	ZINC000066054449	383844439	/nfs/dbraw/zinc/84/44/39/383844439.db2.gz	DBEQZOHXEMMHOA-QDEBKDIKSA-N	-1	1	214.608	1.314	50	30		BDEAMM
O=[N+]([O-])c1ccc(/C(=N\[O-])n2ccnc2)cc1	ZINC000103557763	387475097	/nfs/dbraw/zinc/47/50/97/387475097.db2.gz	SYRZBGJFQWYDOP-ZRDIBKRKSA-N	-1	1	232.199	1.475	50	30		BDEAMM
CCOC(=O)COc1ccccc1/C(C)=N/[O-]	ZINC000005592167	170229297	/nfs/dbraw/zinc/22/92/97/170229297.db2.gz	YGTSQPPVNUFXAS-UKTHLTGXSA-N	-1	1	237.255	1.827	50	30		BDEAMM
COc1nc(N(C)C)nc(Cl)c1/C=N/[O-]	ZINC000100374143	175393017	/nfs/dbraw/zinc/39/30/17/175393017.db2.gz	IYVGCUYZNGBFCG-ONNFQVAWSA-N	-1	1	230.655	1.013	50	30		BDEAMM
CC(N=Nc1ccccc1)=C1[N-]O[N+]([O-])=C1C	ZINC000004957058	342755099	/nfs/dbraw/zinc/75/50/99/342755099.db2.gz	QQCSXOJLRJFLEZ-XYOKQWHBSA-N	-1	1	232.243	1.453	50	30		BDEAMM
Cc1ccccc1NC(=O)NC([O-])=CC#N	ZINC000000171086	346401882	/nfs/dbraw/zinc/40/18/82/346401882.db2.gz	LHCBPYOBAOLTDX-UHFFFAOYSA-N	-1	1	217.228	1.557	50	30		BDEAMM
C=CCn1c(=O)cc([O-])nc1SCCC	ZINC000008580133	355691990	/nfs/dbraw/zinc/69/19/90/355691990.db2.gz	OQXUWRFMVQKUHR-UHFFFAOYSA-N	-1	1	226.301	1.637	50	30		BDEAMM
O=[N+]([O-])c1cccc(C=Nc2nnc[nH]2)c1[O-]	ZINC000006224360	357194453	/nfs/dbraw/zinc/19/44/53/357194453.db2.gz	KHRPXHHAQYRBEP-ONNFQVAWSA-N	-1	1	233.187	1.169	50	30		BDEAMM
O=C1N/C(=N\[O-])c2cc(Cl)cc(Cl)c21	ZINC000006557273	360087663	/nfs/dbraw/zinc/08/76/63/360087663.db2.gz	HMGYALQZGUPAIN-UHFFFAOYSA-N	-1	1	231.038	1.873	50	30		BDEAMM
C=CCSc1nc2[nH]cnc2c(=O)[n-]1	ZINC000033324848	384980431	/nfs/dbraw/zinc/98/04/31/384980431.db2.gz	AUNKEOZVHVSYCV-UHFFFAOYSA-N	-1	1	208.246	1.337	50	30		BDEAMM
COc1cc(C#N)cc(NC(C)=O)c1[O-]	ZINC000085412488	385171650	/nfs/dbraw/zinc/17/16/50/385171650.db2.gz	WBXCOTRWZLYLLS-UHFFFAOYSA-N	-1	1	206.201	1.231	50	30		BDEAMM
C=CCN(CC(=O)[O-])Cc1ccccc1	ZINC000032010436	166326958	/nfs/dbraw/zinc/32/69/58/166326958.db2.gz	YDSDOJKZRKEKBP-UHFFFAOYSA-N	-1	1	205.257	1.759	50	30		BDEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccco2)n1	ZINC000254697583	525345340	/nfs/dbraw/zinc/34/53/40/525345340.db2.gz	YZMFOBBCRBZZMU-UHFFFAOYSA-N	-1	1	218.216	1.530	50	30		BDEAMM
COc1ccc(C(=O)C=C(O)C(=O)[O-])cc1	ZINC000100339750	643275181	/nfs/dbraw/zinc/27/51/81/643275181.db2.gz	ORNVKJLDTIFUFH-UXBLZVDNSA-N	-1	1	222.196	1.404	50	30		BDEAMM
Cc1ccc(N/N=C2/SC(=O)[N-]C2=O)cc1	ZINC000005615076	346283253	/nfs/dbraw/zinc/28/32/53/346283253.db2.gz	HYALXQJFWSGDBC-UKTHLTGXSA-N	-1	1	235.268	1.703	50	30		BDEAMM
CCOc1ccccc1C(=O)Nc1nnn[n-]1	ZINC000008325564	346675246	/nfs/dbraw/zinc/67/52/46/346675246.db2.gz	JZGRVVCXRKFNFF-UHFFFAOYSA-N	-1	1	233.231	1.235	50	30		BDEAMM
CCOc1ccccc1C(=O)Nc1nn[n-]n1	ZINC000008325564	346675248	/nfs/dbraw/zinc/67/52/48/346675248.db2.gz	JZGRVVCXRKFNFF-UHFFFAOYSA-N	-1	1	233.231	1.235	50	30		BDEAMM
N#Cc1c(Br)cc(O)cc1C(=O)[O-]	ZINC000263624179	181072511	/nfs/dbraw/zinc/07/25/11/181072511.db2.gz	OCNOTJKZBYDNDC-UHFFFAOYSA-N	-1	1	242.028	1.725	50	30		BDEAMM
C=CCn1c(SCC)nc([O-])c(CC)c1=O	ZINC000000246318	355893966	/nfs/dbraw/zinc/89/39/66/355893966.db2.gz	SZSWQHFXIROKAK-UHFFFAOYSA-N	-1	1	240.328	1.809	50	30		BDEAMM
O=c1nncc(N=NC=CCc2ccccc2)[n-]1	ZINC000013638545	183310418	/nfs/dbraw/zinc/31/04/18/183310418.db2.gz	KJCXVBPOBFLDQI-ZAUJTXRMSA-N	-1	1	241.254	1.688	50	30		BDEAMM
N#Cc1c(=O)[n-]c(=S)[nH]c1-c1ccc(O)cc1	ZINC000016972972	388375555	/nfs/dbraw/zinc/37/55/55/388375555.db2.gz	DOARGTVKXXJVKN-UHFFFAOYSA-N	-1	1	245.263	1.715	50	30		BDEAMM
CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C#N)cc1	ZINC000075147881	171219709	/nfs/dbraw/zinc/21/97/09/171219709.db2.gz	UWTPDHTUFFCPJK-LLVKDONJSA-N	-1	1	249.295	1.602	50	30		BDEAMM
COc1ccc(C=Nc2c(N)nc[n-]c2=O)cc1	ZINC000252597476	523884289	/nfs/dbraw/zinc/88/42/89/523884289.db2.gz	CRHCNWLVYRQCRU-UHFFFAOYSA-N	-1	1	244.254	1.524	50	30		BDEAMM
Cc1ccc(C(=O)C=C(O)C(=O)[O-])cc1	ZINC000100006608	178368338	/nfs/dbraw/zinc/36/83/38/178368338.db2.gz	HTHFQYJFCHROLP-POHAHGRESA-N	-1	1	206.197	1.704	50	30		BDEAMM
C#CCSc1nc(O)c(CCCC)c(=O)[n-]1	ZINC000008648789	166204136	/nfs/dbraw/zinc/20/41/36/166204136.db2.gz	WLQQWWXTNSBSSX-UHFFFAOYSA-N	-1	1	238.312	1.956	50	30		BDEAMM
CC1(C)CCc2[n-]c(=O)c(C#N)cc2C1	ZINC000002184137	346497922	/nfs/dbraw/zinc/49/79/22/346497922.db2.gz	QQYMFOVRARWFHA-UHFFFAOYSA-N	-1	1	202.257	1.761	50	30		BDEAMM
CCCc1cc(=O)[n-]c(NN=Cc2ccco2)n1	ZINC000003946821	372097919	/nfs/dbraw/zinc/09/79/19/372097919.db2.gz	KDDIARKUDGUDNU-MDWZMJQESA-N	-1	1	246.270	1.761	50	30		BDEAMM
N/C(=N/[O-])c1cc([N+](=O)[O-])ccc1Cl	ZINC000012649264	384328523	/nfs/dbraw/zinc/32/85/23/384328523.db2.gz	ZPQGGKLALGDINR-UHFFFAOYSA-N	-1	1	215.596	1.343	50	30		BDEAMM
CC1(C)[C@H]2CC[C@]1(C)C(N=Nc1nn[n-]n1)C2	ZINC000012384177	384767404	/nfs/dbraw/zinc/76/74/04/384767404.db2.gz	RJEDFHYKZQUSQN-IEZQZJJWSA-N	-1	1	234.307	1.814	50	30		BDEAMM
C=C(C)Cc1c(COC)nc(SC)[n-]c1=O	ZINC000018189063	385034911	/nfs/dbraw/zinc/03/49/11/385034911.db2.gz	GUZUJCCJBYILOF-UHFFFAOYSA-N	-1	1	240.328	1.757	50	30		BDEAMM