1441
  Mrv0541 02231215292D          

 20 21  0  0  0  0            999 V2000
    2.3645   -0.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    1.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    2.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01441

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(NC=C2CCN(C(C)C)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3

> <INCHI_KEY>
DNBPMBJFRRVTSJ-UHFFFAOYSA-N

> <FORMULA>
C17H26N2O

> <MOLECULAR_WEIGHT>
274.4011

> <EXACT_MASS>
274.204513464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999791947057741

> <JCHEM_AVERAGE_POLARIZABILITY>
33.0559203684419

> <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]bis(propan-2-yl)amine

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.691160474

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.440751467922038

> <JCHEM_PKA_STRONGEST_BASIC>
10.681735769785906

> <JCHEM_POLAR_SURFACE_AREA>
28.259999999999998

> <JCHEM_REFRACTIVITY>
85.24020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01441

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
5-Methoxy-N,N-diisopropyltryptamine

> <SYNONYMS>
5-MeO-DIPT; 5-methoxy-N,N-bis(1-methylethyl)-1H-indole-3-ethanamine; Foxy; Foxy methoxy; N-(1-methylethyl)-N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}propan-2-amine

$$$$