Mrv1909 03072215182D          

 28 31  0  0  0  0            999 V2000
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   -0.6701   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    0.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    2.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    2.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    2.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1886    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5100   -2.5592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  2  0  0  0  0
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  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
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 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03436

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03436

> <NAME>
Pacritinib M2 metabolite

> <UNII>
UD78C37Y28

$$$$