SS3
  Mrv0541 02241214112D          

 28 31  0  0  0  0            999 V2000
   -3.4160    2.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.8392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    3.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    3.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    3.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -3.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -4.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    1.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    3.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -3.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -3.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -3.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -1.4608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1404   -1.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -1.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -1.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  6  9  1  0  0  0  0
  7 19  2  0  0  0  0
 10  7  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15  5  2  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18  1  1  0  0  0  0
 19  8  1  0  0  0  0
 20 23  1  0  0  0  0
 22  2  1  0  0  0  0
 23  8  2  0  0  0  0
 24 14  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 25 28  1  1  0  0  0
 26 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08568

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(COC1=CC(=CN=C1)C1=CC=C2NN=C(C)C2=C1)CC1=CC=CC=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>
InChIKey=BPNUQXPIQBZCMR-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.40749548418759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
358.179361346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.9754771103333324

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
358.4363

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.173014537899384

> <JCHEM_PKA_STRONGEST_BASIC>
9.285642039559258

> <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>
5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08568

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE

$$$$