53364338
  -OEChem-03072210183D

 49 52  0     0  0  0  0  0  0999 V2000
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    1.3542   -4.0240    0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    0.2601    0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    3.4232   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.9335   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    4.2808   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    0.4181    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -2.0445   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    0.3430    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    2.5756   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -1.0296    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    1.2171    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -0.6990   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -3.1241   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    1.7486   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    0.9913    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -2.3613    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.0174    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    3.1160   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147    2.3351   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    3.1899   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -1.3524    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -3.2415    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -4.8751   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    2.8251   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -3.8120   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -4.2990    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    4.0714   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -1.3128    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.1784    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    0.7509    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -0.4656   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082   -2.6822   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -3.6733   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711   -3.3940    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    0.7352    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    4.1639   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962    4.4058   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6092   -1.6029    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -3.4195    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4357   -5.8441    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -5.0537   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028    2.7226   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1169   -4.2806    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    4.9674   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0314    0.8283   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03436

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C2NC3=NC=CC(=N3)C3=CC(COC\C=C\COCC1=C2)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N3O3/c26-21-7-6-19-13-18(21)15-28-11-2-1-10-27-14-16-4-3-5-17(12-16)20-8-9-23-22(24-19)25-20/h1-9,12-13,26H,10-11,14-15H2,(H,23,24,25)/b2-1+

> <INCHI_KEY>
UVANEUUATLLBKA-OWOJBTEDSA-N

> <FORMULA>
C22H21N3O3

> <MOLECULAR_WEIGHT>
375.428

> <EXACT_MASS>
375.158291548

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001371544203787508

> <JCHEM_AVERAGE_POLARIZABILITY>
39.12943422967162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-11-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.005201822

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.71113971676219

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.81476337657641

> <JCHEM_PKA_STRONGEST_BASIC>
2.2166629027599765

> <JCHEM_POLAR_SURFACE_AREA>
76.5

> <JCHEM_REFRACTIVITY>
109.38340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-11-yloxy]ethyl}pyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$