6089
  -OEChem-10051719363D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.7053    0.0706   -0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -2.0043   -0.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.5173    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.8503    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.2847   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205    0.0694    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -0.6804   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -2.1169    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    1.4720    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -0.0953   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342    0.3292   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2393    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    2.0711    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    1.2975   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -1.3231    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    0.3679    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -1.2039   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.4957   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -3.0885    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -2.7801   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    2.0903    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552   -0.6967   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -0.5515   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    1.1803   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    0.5326   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170    1.6070    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053    2.0685    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    0.9901    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    3.1526    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    1.7837   -0.5367 H   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
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  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
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01488

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$