Mrv0541 09061400392D          

 30 32  0  0  0  0            999 V2000
   -2.8579   -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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  4  0  0  0
 24 20  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  2  0  0  0  0
 29  3  1  0  0  0  0
 29 21  1  0  0  0  0
 30 12  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3607

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(CC1=CC=CC=C1)N=C(O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)

> <INCHI_KEY>
BPZZWRPHVVDAPT-UHFFFAOYSA-N

> <FORMULA>
C22H22ClNO6

> <MOLECULAR_WEIGHT>
431.866

> <EXACT_MASS>
431.113565148

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.617262407048784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboximidic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
5.933362081666666

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.278004850391648

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.664556822996618

> <JCHEM_PKA_STRONGEST_BASIC>
0.2647305937257396

> <JCHEM_POLAR_SURFACE_AREA>
105.42000000000002

> <JCHEM_REFRACTIVITY>
111.80939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3607

> <NAME>
Ochratoxin C

> <CAS>
4865-85-4

> <SYNONYMS>
Ochratoxin a ethyl ester

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

$$$$