Mrv0541 10151420142D          

 22 23  0  0  0  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 17 13  1  4  0  0  0
 17 15  2  0  0  0  0
 18 12  1  4  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0994

> <DATABASE_NAME>
t3db

> <SMILES>
COC(O)=NC1=CC(OC(O)=NC2=CC=CC(C)=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)

> <INCHI_KEY>
IDOWTHOLJBTAFI-UHFFFAOYSA-N

> <FORMULA>
C16H16N2O4

> <MOLECULAR_WEIGHT>
300.3092

> <EXACT_MASS>
300.11100701

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.767763266889837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-3-{[hydroxy(methoxy)methylidene]amino}phenoxy-N-(3-methylphenyl)methanimidic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
5.280475334666667

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.701149542398374

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.907709565422298

> <JCHEM_PKA_STRONGEST_BASIC>
-2.710527573864756

> <JCHEM_POLAR_SURFACE_AREA>
83.64000000000001

> <JCHEM_REFRACTIVITY>
85.62910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-3-{[hydroxy(methoxy)methylidene]amino}phenoxy-N-(3-methylphenyl)methanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0994

> <NAME>
Phenmedipham

> <CAS>
13684-63-4

> <SYNONYMS>
3-((Methoxycarbonyl)amino)phenyl (3-methylphenyl)carbamate; 3-(Carbomethoxyamino)phenyl 3-methylcarbanilate; 3-Methoxycarbonyl-N-(3'-methylphenyl)-carbamat; 3-Methoxycarbonylaminophenyl 3'-methylcarbanilate; 3-Methoxycarbonylaminophenyl N-3'-methylphenylcarbamate; 3-[(Methoxycarbonyl)amino]phenyl (3-methylphenyl)carbamate; Alegro; Beetomax; Beetup; BETA; Betaflow; Betalion; Betamix; Betanal; Betanal e; Betanal tandem; Betosip; Caswell No. 648B; Ethofumesate-phenmedipham; Fender; Fenmedifam; Goliath; Gusto; Headland dephend; Kemifam; m-Hydroxycarbanilic acid methyl ester m-methylcarbanilate; Medipham; Methyl 3-(3-methylcarbaniloyloxy)carbanilate; Methyl 3-(m-tolylcarbamoyloxy)phenylcarbamate; Methyl m-hydroxycarbanilate m-methylcarbanilate; Methyl m-hydroxycarbanilate m-methylcarbanilate (ester); Methyl m-hydroxycarbanilate, m-methylcarbanilate; Methyl-3-(3-methylcarbaniloyloxy) carbanilate; Methyl-3-hydroxycarbanilate-3-methylcarbanilate; Methyl-3-m-tolycarbamoloxyphenyl carbamate; Morton EP 452; Phendipham; Phenmediphame; Pistol; Pistol 400; Protrum k; Schering 4072; Spin-aid; Suplex; Synbetan p; Tripart beta; Tripart beta 2; Vangard; Vanguard

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Herbicide; Synthetic Compound

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