28689
  -OEChem-10051722053D

 40 43  0     0  0  0  0  0  0999 V2000
    0.5215    0.9216   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    0.7457    2.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7044    1.3641   -0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -5.2662   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    1.3263    1.7371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705    0.2759    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    0.5718    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -1.2295    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    0.8200    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    1.2865   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    1.4995    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -0.3939    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -1.8751   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.8022   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -1.9323    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    1.5092   -1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.9294    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -0.1272    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -3.2332   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284    2.0692   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -3.2905    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    1.1044   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -3.9410   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    1.9269   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    2.1363   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    1.5985    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -1.3524    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -1.3395   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    2.5742   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.4752    2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    1.3592   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    2.1066    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -0.8800    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -3.7281   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    3.0336   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -3.8372    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    2.0955   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737    2.4672   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019    2.2607   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -5.5509   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 22  1  0  0  0  0
  3 39  1  0  0  0  0
  4 23  1  0  0  0  0
  4 40  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
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 19 34  1  0  0  0  0
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 20 35  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09219

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BPKUDUSVDVLOPY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC1=CC=C(C=C1)C1(OC2=CC=CC=C2NC1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24)

> <INCHI_KEY>
BPKUDUSVDVLOPY-UHFFFAOYSA-N

> <FORMULA>
C20H15NO4

> <MOLECULAR_WEIGHT>
333.343

> <EXACT_MASS>
333.100107967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.259840202687855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-bis(4-hydroxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.7456241453333328

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.744458537316028

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.149935655211786

> <JCHEM_PKA_STRONGEST_BASIC>
-5.006168592945956

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
93.92310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisoxatin

> <JCHEM_VEBER_RULE>
0

$$$$