2EA
  Mrv0541 02241213062D          

 32 36  0  0  0  0            999 V2000
   -1.2437    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    3.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    3.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    4.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    4.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -3.6974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -2.3626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8998    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    1.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -1.4064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0310   -1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -2.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  6  0  0  0
 19 31  1  1  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 28 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06959

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=C(C=C1)C=NC=C2)C[C@@]1([H])C=NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=BUCZDJYEOAQTHL-VXKWHMMOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08157815387944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
394.179361346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H22N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{5-[(2S)-2-amino-3-[(3R)-3H-indol-3-yl]propoxy]pyridin-3-yl}isoquinoline

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.9900590766666664

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MASS>
394.4684

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.736662126728671

> <JCHEM_PKA_STRONGEST_BASIC>
9.5295691788611

> <JCHEM_POLAR_SURFACE_AREA>
73.39

> <JCHEM_REFRACTIVITY>
119.38449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{5-[(2S)-2-amino-3-[(3R)-3H-indol-3-yl]propoxy]pyridin-3-yl}isoquinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06959

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE

$$$$