1832
  -OEChem-04161814123D

 34 35  0     0  0  0  0  0  0999 V2000
    2.8263    2.4254   -0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -2.7418   -0.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    0.3973   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -1.2117    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -0.5799    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -0.5443    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.2057   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -1.5269   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -2.5614    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    0.8057    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.2258   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    1.1218   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    0.1201   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    0.6942   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232    1.6300    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    3.4030    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    0.3014    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -1.2567    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    0.4545   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -1.1229   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -3.4104    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -3.6368   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    1.5433    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -2.0050   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.3818   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -0.2209   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134    1.4210   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571    1.0897   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748    2.1471    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513    2.3271    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    1.4180    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    4.3819    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    3.2804    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    3.4168   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14010

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZSTKHSQDNIGFLM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$