1446
  Mrv0541 02231215302D          

 13 14  0  0  1  0            999 V2000
    3.8597   -1.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.5859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01446

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3

> <INCHI_KEY>
QSQQQURBVYWZKJ-UHFFFAOYSA-N

> <FORMULA>
C11H14N2

> <MOLECULAR_WEIGHT>
174.2423

> <EXACT_MASS>
174.115698458

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998901659512673

> <JCHEM_AVERAGE_POLARIZABILITY>
20.189095967636227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1H-indol-3-yl)propan-2-amine

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.9030124746666663

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.13788304467716

> <JCHEM_PKA_STRONGEST_BASIC>
9.958785741724336

> <JCHEM_POLAR_SURFACE_AREA>
41.81

> <JCHEM_REFRACTIVITY>
54.79170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01446

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Indopan

> <SYNONYMS>
1-(1H-Indol-3-yl)-2-propanamine; 3-(2-Aminopropyl)indole; alpha-Methyl-1H-indole-3-ethanamine; alpha-Methyl-beta-indoleethylamine; alpha-methyltryptamine; AMT; DL-3-(2-Aminopropyl)indole; Indopan; α-Methyl-3-indoleethanamine; α-methyltryptamine; αMT

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