Mrv1718004161814122D          

 16 17  0  0  0  0            999 V2000
   -1.4498   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -1.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -0.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722    1.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  4  1  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
  5  9  1  0  0  0  0
 14 16  1  0  0  0  0
  8  6  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  2  0  0  0  0
  3  7  2  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14010

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2NC=C(CCN(C)C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3

> <INCHI_KEY>
ZSTKHSQDNIGFLM-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O

> <MOLECULAR_WEIGHT>
218.2948

> <EXACT_MASS>
218.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.4656074086973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(5-methoxy-1H-indol-3-yl)ethyl]dimethylamine

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.1443945153333344

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.441282951700625

> <JCHEM_PKA_STRONGEST_BASIC>
9.584576430430719

> <JCHEM_POLAR_SURFACE_AREA>
28.259999999999998

> <JCHEM_REFRACTIVITY>
66.90540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-MeO-DMT

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14010

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
5-methoxy-N,N-dimethyltryptamine

> <SYNONYMS>
3-(2-dimethylaminoethyl)-5-methoxyindole; 3-[2-(N,N-Dimethylamino)ethyl]-5-methoxy-indole; 5-MeO-DMT; 5-methoxy-N,N-dimethyl-1H-indole-3-ethanamine; MeODMT; Methoxybufotenin; N,N-dimethyl-5-methoxytryptamine; O-methylbufotenine

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