Mrv0541 09061400402D          

 24 26  0  0  0  0            999 V2000
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -3.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -4.4051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 13  3  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  4  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3671

> <DATABASE_NAME>
t3db

> <SMILES>
COCC1CN(C(=O)O1)C1=CC=C(OCC2=CC(Cl)=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO4/c1-22-12-17-10-20(18(21)24-17)15-5-7-16(8-6-15)23-11-13-3-2-4-14(19)9-13/h2-9,17H,10-12H2,1H3

> <INCHI_KEY>
BHCOKYJYXDKTPG-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO4

> <MOLECULAR_WEIGHT>
347.793

> <EXACT_MASS>
347.092435776

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74112025088621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[(3-chlorophenyl)methoxy]phenyl}-5-(methoxymethyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.7064265343333327

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5504870765062795

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
90.28580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[(3-chlorophenyl)methoxy]phenyl}-5-(methoxymethyl)-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3671

> <NAME>
Aflatoxin G2

> <CAS>
7241-98-7

> <SYNONYMS>
Aflatoxin g2; Dihydroaflatoxin G1

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

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