L20
  Mrv0541 02241213512D          

 31 35  0  0  0  0            999 V2000
    0.1093   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -4.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -4.9178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -4.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -3.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -2.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    0.5448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6439    1.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    2.8359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    2.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    0.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 30  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 31  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08073

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=CC=C2NN=C(C)C2=C1)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1

> <INCHI_KEY>
YWTBGJGMTBHQTM-IBGZPJMESA-N

> <FORMULA>
C24H23N5O

> <MOLECULAR_WEIGHT>
397.4723

> <EXACT_MASS>
397.190260383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9966388049870544

> <JCHEM_AVERAGE_POLARIZABILITY>
44.512764787788576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.074239103333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.108224690835918

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.17250946954926

> <JCHEM_PKA_STRONGEST_BASIC>
9.235385246387338

> <JCHEM_POLAR_SURFACE_AREA>
92.60999999999999

> <JCHEM_REFRACTIVITY>
118.18120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08073

> <DRUG_GROUPS>
experimental

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

$$$$