11314340
  -OEChem-02092011333D

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   -4.6699    2.8266   -0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    1.7898   -0.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -3.9427    1.4135 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.1429   -0.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5214    0.2631   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -1.1970   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    1.3241   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    1.1671   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.9572    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043    0.7331   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    0.3861   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -1.9118    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    2.5092   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -2.6676   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -1.4366    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -0.6153    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -1.7364   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.0546   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    1.5491    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    3.5195   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -3.0168    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -3.7433    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    3.0353    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    2.5297    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    3.2729    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -1.4926    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176    0.2172   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    0.5885   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -0.5231   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -0.8726   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1018   -1.7761   -2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -2.9945   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -2.4942    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268   -0.9994    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -0.9145   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    1.8804   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    0.9739    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2619    2.7142    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    4.0362    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08568

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NNC2=C1C=C(C=C2)C1=CC(OC[C@@H](N)CC2=CC=CC=C2)=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1

> <INCHI_KEY>
BPNUQXPIQBZCMR-IBGZPJMESA-N

> <FORMULA>
C22H22N4O

> <MOLECULAR_WEIGHT>
358.4363

> <EXACT_MASS>
358.179361346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972674265995687

> <JCHEM_AVERAGE_POLARIZABILITY>
40.350207233082656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}-3-phenylpropan-2-amine

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.9754771103333324

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.173014537900213

> <JCHEM_PKA_STRONGEST_BASIC>
9.285642103517059

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
107.0947

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$