2PY
  Mrv0541 02241213072D          

 31 35  0  0  0  0            999 V2000
   -4.6353   -0.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -4.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -3.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804    0.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -5.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -4.7419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8053   -3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -4.9969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -1.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -2.7058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0513   -2.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -3.3189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -5.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -2.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  6  2  0  0  0  0
  2 24  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 21  2  0  0  0  0
 10 23  1  0  0  0  0
 10 28  1  0  0  0  0
 11 25  2  0  0  0  0
 11 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  6  0  0  0
 22 23  2  0  0  0  0
 27 29  1  6  0  0  0
 27 28  1  0  0  0  0
 27 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06977

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(COC1=CC(=CN=C1)C1=CC2=C(NN=C2)C=C1)CC1=C2C=CC=C[C@@]2([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>
InChIKey=CAASENZOSQYNPX-WMZHIEFXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.767067712603335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
383.174610319

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H21N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[(2S)-3-[(7aR)-7aH-indol-3-yl]-2-aminopropoxy]pyridin-3-yl}-1H-indazole

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.5834653516666664

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
383.4457

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.203374692670895

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.415013242306507

> <JCHEM_PKA_STRONGEST_BASIC>
9.496055706249194

> <JCHEM_POLAR_SURFACE_AREA>
89.17999999999999

> <JCHEM_REFRACTIVITY>
116.37060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[(2S)-3-[(7aR)-7aH-indol-3-yl]-2-aminopropoxy]pyridin-3-yl}-1H-indazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE

$$$$