O=C(O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1	ZINC000000151266	08/12/11/304081211	ICIVFNJHEOEAAI-MRXNPFEDSA-N	-1	331.393	EE	2.449	0	Anodyne	ref	EEAARM	O=C([O-])C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1	 
O=C(O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1	ZINC000000151268	54/40/54/462544054	ICIVFNJHEOEAAI-INIZCTEOSA-N	-1	331.393	EE	2.449	0	Anodyne	ref	EEAARM	O=C([O-])C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1	 
Nc1c(C(=O)OCc2ccccc2)nc(-c2ccc(F)cc2)c[n+]1[O-]	ZINC000000331506	55/46/28/462554628	ASYLXKJCZXNMDY-UHFFFAOYSA-N	0	339.326	EE	2.46	0	Anodyne	ref	EEAARN	Nc1c(C(=O)OCc2ccccc2)nc(-c2ccc(F)cc2)c[n+]1[O-]	 
Nc1c(C(=O)OCc2ccccc2)nc(-c2ccc(O)cc2)c[n+]1[O-]	ZINC000000331509	55/48/62/462554862	BIHDZFFDOLNQCG-UHFFFAOYSA-N	0	337.335	EE	2.027	0	Anodyne	ref	EEAARN	Nc1c(C(=O)OCc2ccccc2)nc(-c2ccc(O)cc2)c[n+]1[O-]	 
N#Cc1ccc(-c2c[n+]([O-])c(N)c(C(=O)OCc3ccccc3)n2)cc1	ZINC000000331519	55/43/93/462554393	OXBGXPZLLHTGQI-UHFFFAOYSA-N	0	346.346	EE	2.193	0	Mild	ref	EEEARN	N#Cc1ccc(-c2c[n+]([O-])c(N)c(C(=O)OCc3ccccc3)n2)cc1	 
CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CCO	ZINC000000333061	53/89/93/209538993	VTKQFRZRAVQDJW-UHFFFAOYSA-N	0	341.82	EE	2.246	0	Anodyne	ref	EEAARN	CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CCO	 
COc1ccc(Cc2nc(-c3ccccc3)nnc2NN)cc1OC	ZINC000000333068	55/45/36/462554536	VBZZUDWAYLPTKL-UHFFFAOYSA-N	1	337.383	EE	2.432	2	Anodyne	low	EEAALO	COc1ccc(Cc2nc(-c3ccccc3)n[nH+]c2NN)cc1OC	 
COc1ccc(Cc2nc(-c3ccccc3)nnc2NN)cc1OC	ZINC000000333068	55/45/29/462554529	VBZZUDWAYLPTKL-UHFFFAOYSA-N	0	337.383	EE	2.432	0	Anodyne	ref	EEAARN	COc1ccc(Cc2nc(-c3ccccc3)nnc2NN)cc1OC	 
Cc1[nH]c2ccccc2c1[C@H]1C(=O)N=C(c2ccccc2)NN1C=O	ZINC000000333210	46/22/59/291462259	HBMZYBIOWBDJLQ-KRWDZBQOSA-N	0	332.363	EE	2.467	0	Anodyne	ref	EEAARN	Cc1[nH]c2ccccc2c1[C@H]1C(=O)N=C(c2ccccc2)NN1C=O	 
Cc1[nH]c2ccccc2c1[C@@H]1C(=O)N=C(c2ccccc2)NN1C=O	ZINC000000333211	55/49/08/462554908	HBMZYBIOWBDJLQ-QGZVFWFLSA-N	0	332.363	EE	2.467	0	Anodyne	ref	EEAARN	Cc1[nH]c2ccccc2c1[C@@H]1C(=O)N=C(c2ccccc2)NN1C=O	 
O=c1[nH]cc(-c2cc(Br)cc(Br)c2)c(=O)[nH]1	ZINC000000334572	20/12/63/285201263	YJQQKBVVFRHROB-UHFFFAOYSA-N	-1	345.978	EE	2.255	3	Anodyne	high	EEAAHM	O=c1[n-]c(=O)c(-c2cc(Br)cc(Br)c2)c[nH]1	 
O=c1[nH]cc(-c2cc(Br)cc(Br)c2)c(=O)[nH]1	ZINC000000334572	20/12/59/285201259	YJQQKBVVFRHROB-UHFFFAOYSA-N	0	345.978	EE	2.255	0	Anodyne	ref	EEAARN	O=c1[nH]cc(-c2cc(Br)cc(Br)c2)c(=O)[nH]1	 
CS(=O)(=O)c1cc(Br)c(O)c(Br)c1	ZINC000000334851	55/46/03/295554603	KNPJHQNJHPSIFS-UHFFFAOYSA-N	-1	329.997	EE	2.321	0	Anodyne	ref	EEAARM	CS(=O)(=O)c1cc(Br)c([O-])c(Br)c1	 
COc1cc(C=O)ccc1OCC(=O)Nc1ccc(C(=O)O)cc1	ZINC000000336057	55/50/99/462555099	NRLYAVWGJUXGCS-UHFFFAOYSA-N	-1	329.308	EE	2.223	0	Anodyne	ref	EEAARM	COc1cc(C=O)ccc1OCC(=O)Nc1ccc(C(=O)[O-])cc1	 
COc1cc(O)c(I)c2oc(C)cc(=O)c12	ZINC000000336323	00/41/47/295004147	OJPAOZGLBALOMW-UHFFFAOYSA-N	-1	332.093	EE	2.42	0	Anodyne	ref	EEAARM	COc1cc([O-])c(I)c2oc(C)cc(=O)c12	 
COc1ccc(N2CCN(c3ccc(NC(=O)NN)cc3)CC2)cc1	ZINC000000337357	17/79/22/560177922	SJJKOFVYSSHYQQ-UHFFFAOYSA-N	0	341.415	EE	2.017	0	Reactive	ref	EEGARN	COc1ccc(N2CCN(c3ccc(NC(=O)NN)cc3)CC2)cc1	in-vitro
O=C(NCc1ccccn1)C(=O)Nc1ccc(Br)cc1	ZINC000002025899	81/31/39/209813139	BJIHWEJERTYAKD-UHFFFAOYSA-N	0	334.173	EE	2.099	0	Anodyne	ref	EEAARN	O=C(NCc1ccccn1)C(=O)Nc1ccc(Br)cc1	 
CN(C)c1ccc(/C=C/c2cc[n+](CCCS(=O)(=O)O)cc2)cc1	ZINC000002028690	81/33/15/209813315	JTQZWUMHYITWQV-UHFFFAOYSA-O	0	347.46	EE	2.488	0	Clean	ref	EECARN	CN(C)c1ccc(/C=C/c2cc[n+](CCCS(=O)(=O)[O-])cc2)cc1	 
Cc1cc(NC(=O)C(=O)NCc2ccncc2)ccc1Br	ZINC000002028738	81/31/06/209813106	OORYVDSTGACEPE-UHFFFAOYSA-N	0	348.2	EE	2.407	0	Anodyne	ref	EEAARN	Cc1cc(NC(=O)C(=O)NCc2ccncc2)ccc1Br	 
O=C(O)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C[C@]23C=C[C@H]1O3	ZINC000003882448	21/19/27/304211927	LAAHNNVDJMNWOR-NWJSVONSSA-N	-1	339.269	EE	2.076	0	Anodyne	ref	EEAARM	O=C([O-])[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C[C@]23C=C[C@H]1O3	 
O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]13)O2	ZINC000003882449	21/03/95/304210395	LAAHNNVDJMNWOR-OHTBPHCPSA-N	-1	339.269	EE	2.076	0	Anodyne	ref	EEAARM	O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]13)O2	 
Ic1ccc(I)nc1	ZINC000004086419	77/75/99/294777599	YHWFCFIXXMXRBF-UHFFFAOYSA-N	0	330.894	EE	2.291	0	Anodyne	ref	EEAARN	Ic1ccc(I)nc1	 
NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccco1	ZINC000004891533	31/29/26/210312926	HIAIOAKCJBAMDG-FLIBITNWSA-N	0	335.157	EE	2.298	0	Anodyne	ref	EEAARN	NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccco1	 
O=C(N/C(=C\c1ccco1)C(=O)N1CCC[C@@H]1CO)c1ccccc1	ZINC000004954033	33/92/08/210339208	QQCWYIDJNFDUTE-UHVIJJLKSA-N	0	340.379	EE	2.034	0	Anodyne	ref	EEAARN	O=C(N/C(=C\c1ccco1)C(=O)N1CCC[C@@H]1CO)c1ccccc1	 
O=C(N/C(=C\c1ccco1)C(=O)N1CCC[C@H]1CO)c1ccccc1	ZINC000004954034	33/87/99/210338799	QQCWYIDJNFDUTE-ZKMNFCBKSA-N	0	340.379	EE	2.034	0	Anodyne	ref	EEAARN	O=C(N/C(=C\c1ccco1)C(=O)N1CCC[C@H]1CO)c1ccccc1	 
COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)O)cc1	ZINC000005046122	37/43/21/210374321	JZZFQQPFRQLAEO-ZSOIEALJSA-N	-1	341.319	EE	2.279	0	Anodyne	ref	EEAARM	COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)[O-])cc1	 
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(O)cc3)C2=O)cc1	ZINC000006088246	67/77/24/462677724	OGERQKBUUGNYAS-GDNBJRDFSA-N	0	337.335	EE	2.279	2	Clean	low	EECALN	Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(O)cc3)C2=O)cc1	 
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(O)cc3)C2=O)cc1	ZINC000006088246	67/77/18/462677718	OGERQKBUUGNYAS-GDNBJRDFSA-N	-1	337.335	EE	2.279	0	Clean	ref	EECARM	Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(O)cc3)C2=O)cc1	 
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3cccc(O)c3)C2=O)cc1	ZINC000006088249	67/76/29/462677629	TYRJGQJMOGLOCP-GDNBJRDFSA-N	0	337.335	EE	2.279	2	Clean	low	EECALN	Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(O)c3)C2=O)cc1	 
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3cccc(O)c3)C2=O)cc1	ZINC000006088249	67/76/24/462677624	TYRJGQJMOGLOCP-GDNBJRDFSA-N	-1	337.335	EE	2.279	0	Clean	ref	EECARM	Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(O)c3)C2=O)cc1	 
O=[N+]([O-])c1ccc(O)c(/C=N/N=C/c2cc([N+](=O)[O-])ccc2O)c1	ZINC000006861885	70/86/91/462708691	ULNJZDPQMMBRNH-BGPOSVGRSA-N	-1	330.256	EE	2.367	2	Mild	low	EEEALM	O=[N+]([O-])c1ccc([O-])c(/C=N/N=C/c2cc([N+](=O)[O-])ccc2O)c1	 
O=[N+]([O-])c1ccc(O)c(/C=N/N=C/c2cc([N+](=O)[O-])ccc2O)c1	ZINC000006861885	70/86/82/462708682	ULNJZDPQMMBRNH-BGPOSVGRSA-N	-2	330.256	EE	2.367	0	Mild	ref	EEEARL	O=[N+]([O-])c1ccc([O-])c(/C=N/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1	 
Nc1nc(S(=O)(=O)Cc2ccccc2)nn1Cc1ccc(F)cc1	ZINC000015869377	96/55/16/462965516	QHWJVKPZDYRDHZ-UHFFFAOYSA-N	0	346.387	EE	2.022	0	Anodyne	ref	EEAARN	Nc1nc(S(=O)(=O)Cc2ccccc2)nn1Cc1ccc(F)cc1	 
CCOC(=O)NC(=O)/C(=C\Nc1cc(Cl)ccc1O)C(C)=O	ZINC000017111292	99/63/50/462996350	CZYBENZKUCIDDT-YFHOEESVSA-N	-1	326.736	EE	2.203	3	Mild	high	EEEAHM	CCOC(=O)[N-]C(=O)C(=CNc1cc(Cl)ccc1O)C(C)=O	 
CCOC(=O)NC(=O)/C(=C\Nc1cc(Cl)ccc1O)C(C)=O	ZINC000017111292	99/63/42/462996342	CZYBENZKUCIDDT-YFHOEESVSA-N	-1	326.736	EE	2.203	3	Mild	high	EEEAHM	CCOC([O-])=NC(=O)C(=CNc1cc(Cl)ccc1O)C(C)=O	 
CCOC(=O)NC(=O)/C(=C\Nc1cc(Cl)ccc1O)C(C)=O	ZINC000017111292	99/63/32/462996332	CZYBENZKUCIDDT-YFHOEESVSA-N	0	326.736	EE	2.203	0	Mild	ref	EEEARN	CCOC(=O)NC(=O)C(=CNc1cc(Cl)ccc1O)C(C)=O	 
COc1ccc(C(=O)N2CCOCC2)nc1Nc1ccc(F)cc1	ZINC000019872906	07/70/60/212077060	UOXKBSSWAHXUBV-UHFFFAOYSA-N	0	331.347	EE	2.445	0	Anodyne	ref	EEAARN	COc1ccc(C(=O)N2CCOCC2)nc1Nc1ccc(F)cc1	 
COc1ccc(C(=O)N2CCOCC2)nc1NCc1ccccc1	ZINC000019872909	07/74/22/212077422	HVWZLPFHYBETAY-UHFFFAOYSA-N	0	327.384	EE	2.175	0	Anodyne	ref	EEAARN	COc1ccc(C(=O)N2CCOCC2)nc1NCc1ccccc1	 
COc1ccc(C(=O)N2CCN(C)CC2)nc1-c1ccc(F)cc1	ZINC000019872967	07/76/82/212077682	FNGZKJUQZVXKJZ-UHFFFAOYSA-N	1	329.375	EE	2.284	2	Anodyne	low	EEAALO	COc1ccc(C(=O)N2CC[NH+](C)CC2)nc1-c1ccc(F)cc1	 
COc1ccc(C(=O)N2CCN(C)CC2)nc1-c1ccc(F)cc1	ZINC000019872967	07/76/80/212077680	FNGZKJUQZVXKJZ-UHFFFAOYSA-N	0	329.375	EE	2.284	0	Anodyne	ref	EEAARN	COc1ccc(C(=O)N2CCN(C)CC2)nc1-c1ccc(F)cc1	 
O=S(=O)(O)Cc1cc(Br)cc(Br)c1O	ZINC000239563023	44/28/53/464442853	PWBAMWFRXYFYRH-UHFFFAOYSA-N	-2	345.996	EE	2.305	1	Anodyne	mid	EEAAML	O=S(=O)([O-])Cc1cc(Br)cc(Br)c1[O-]	 
O=S(=O)(O)Cc1cc(Br)cc(Br)c1O	ZINC000239563023	44/28/49/464442849	PWBAMWFRXYFYRH-UHFFFAOYSA-N	-1	345.996	EE	2.305	0	Anodyne	ref	EEAARM	O=S(=O)([O-])Cc1cc(Br)cc(Br)c1O