Mrv1718003251823102D          

 31 35  0  0  0  0            999 V2000
    4.4144    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -2.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -1.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -2.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1779   -0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    1.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -2.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    3.3362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -3.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -2.5018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    0.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    2.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  2  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  2  0  0  0  0
 21  3  1  0  0  0  0
 21 17  2  0  0  0  0
 22  6  1  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 21  1  0  0  0  0
 19 24  1  0  0  0  0
 25 10  2  0  0  0  0
 25 13  1  0  0  0  0
 26 11  2  0  0  0  0
 26 23  1  0  0  0  0
 27 12  1  0  0  0  0
 28 22  2  0  0  0  0
 28 27  1  0  0  0  0
 29 14  1  0  0  0  0
 29 20  1  0  0  0  0
 19 30  1  6  0  0  0
 31 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06977

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=CNN=C2C=C1)CC1=C2C=CC=CC2([H])N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N5O/c24-19(8-17-11-26-23-4-2-1-3-21(17)23)14-29-20-9-16(10-25-13-20)15-5-6-22-18(7-15)12-27-28-22/h1-7,9-13,19,23H,8,14,24H2,(H,27,28)/t19-,23?/m0/s1

> <INCHI_KEY>
CAASENZOSQYNPX-HSTJUUNISA-N

> <FORMULA>
C23H21N5O

> <MOLECULAR_WEIGHT>
383.4457

> <EXACT_MASS>
383.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.756423141241164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(7aH-indol-3-yl)-3-{[5-(2H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
1.9399145536666658

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.764883020975038

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.993404158998995

> <JCHEM_PKA_STRONGEST_BASIC>
9.495967739510451

> <JCHEM_POLAR_SURFACE_AREA>
89.18

> <JCHEM_REFRACTIVITY>
116.1211

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(7aH-indol-3-yl)-3-{[5-(2H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-{[5-(1H-Indazol-5-yl)-3-pyridinyl]oxy}-3-(7aH-indol-3-yl)-2-propanamine

$$$$