Mrv0541 05041412112D          

 15 16  0  0  1  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
  9 12  1  1  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
  9 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04236

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CO)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1

> <INCHI_KEY>
UDQCRUSSQAXPJY-VIFPVBQESA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.2417

> <EXACT_MASS>
190.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9956564915900988

> <JCHEM_AVERAGE_POLARIZABILITY>
21.011880350482315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.8561025080000004

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.150596717450544

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.111899170992283

> <JCHEM_PKA_STRONGEST_BASIC>
9.360245775553539

> <JCHEM_POLAR_SURFACE_AREA>
62.040000000000006

> <JCHEM_REFRACTIVITY>
56.335399999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04236

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03091

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol

$$$$