1488
  Mrv0541 02231215312D          

 14 15  0  0  0  0            999 V2000
    5.1796    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01488

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3

> <INCHI_KEY>
DMULVCHRPCFFGV-UHFFFAOYSA-N

> <FORMULA>
C12H16N2

> <MOLECULAR_WEIGHT>
188.2688

> <EXACT_MASS>
188.131348522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971719121036631

> <JCHEM_AVERAGE_POLARIZABILITY>
22.31703731986815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.3020657809999996

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.16497386926707

> <JCHEM_PKA_STRONGEST_BASIC>
9.547277133939458

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
60.442200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01488

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dimethyltryptamine

> <SYNONYMS>
2-(3-indolyl)ethyldimethylamine; 3-(2-dimethylaminoethyl)indole; 3-[2-(dimethylamino)ethyl]indole; DMT; N,N-dimethyl-1H-indole-3-ethylamine; N,N-dimethyltryptamine

$$$$