SS4
  Mrv0541 02241214112D          

 29 32  0  0  0  0            999 V2000
   -3.3702    2.5103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    1.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    2.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    3.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    2.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    3.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -4.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -4.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -0.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -1.6147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6717   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -2.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -5.3272    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -1.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  2  0  0  0  0
  8 28  1  0  0  0  0
 10 20  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  2  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 25 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08569

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1

> <INCHI_KEY>
VLPMRZSKJUTRBQ-IBGZPJMESA-N

> <FORMULA>
C22H21BrN4O

> <MOLECULAR_WEIGHT>
437.332

> <EXACT_MASS>
436.089873961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971918412818997

> <JCHEM_AVERAGE_POLARIZABILITY>
44.09271352895492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(4-bromophenyl)-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.744229735666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.173014456118514

> <JCHEM_PKA_STRONGEST_BASIC>
9.279285991874636

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
114.71750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08569

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE

$$$$