PZZ
  Mrv0541 02241214062D          

 17 18  0  0  0  0            999 V2000
   -1.0300    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -0.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    1.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -3.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08447

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC1=CNC2=C1C=CC=C2CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3

> <INCHI_KEY>
KKQDXWHOFSMCSA-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O

> <MOLECULAR_WEIGHT>
232.3214

> <EXACT_MASS>
232.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9910854595266505

> <JCHEM_AVERAGE_POLARIZABILITY>
27.525504534068098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(dimethylamino)methyl]-1H-indol-7-yl}propan-1-ol

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.979284678666667

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.43908103439086

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.778709026239214

> <JCHEM_PKA_STRONGEST_BASIC>
9.046012142181606

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
71.8591

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08447

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL

$$$$