Mrv1909 02032023092D          

 30 32  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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
    7.1447    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8578    4.9499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    5.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  3  0  0  0  0
 17 10  3  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  1  0  0  0
 18 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  6  0  0  0
 23 21  1  0  0  0  0
 19 23  1  0  0  0  0
 23 27  1  6  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02983

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)C(OC(C2=CC=C(C=C2)C#N)C2=CC=C(C=C2)C#N)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N2O7/c22-9-11-1-5-13(6-2-11)18(14-7-3-12(10-23)4-8-14)29-21-17(26)15(24)16(25)19(30-21)20(27)28/h1-8,15-19,21,24-26H,(H,27,28)/t15-,16-,17+,19-,21?/m0/s1

> <INCHI_KEY>
IPWWFVALEDKGPE-IFHXMIEPSA-N

> <FORMULA>
C21H18N2O7

> <MOLECULAR_WEIGHT>
410.382

> <EXACT_MASS>
410.111400928

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998300217043757

> <JCHEM_AVERAGE_POLARIZABILITY>
39.7125308061967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[bis(4-cyanophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.2517675049999992

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22651968820112

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.247182703782035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865176232490877

> <JCHEM_POLAR_SURFACE_AREA>
164.03

> <JCHEM_REFRACTIVITY>
100.88059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-cyanobenzoyl)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02983

> <NAME>
Letrozole carbinol glucuronide metabolite

$$$$