8367
  -OEChem-10051719373D

 30 31  0     1  0  0  0  0  0999 V2000
    1.1670   -2.0197    0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    1.4124    0.6360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.6568    0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4459    0.3277    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.3878    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -0.6159   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    0.2013    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -0.8442   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -1.7541    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -0.3294   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.5278    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -0.6287   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    1.7585   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    0.6954   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    1.2885   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -0.2684    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    1.2609    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -1.1517   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -1.2962    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -2.5624    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.9445    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    1.7707   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    2.2320    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -1.2524   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    0.0548   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    0.3944   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    2.3682    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -1.4556   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    2.7795   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    0.8975   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  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>
DB01546

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(N)CC1=CNC2=CC=CC=C12

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

> <INCHI_KEY>
ZXUMUPVQYAFTLF-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>
0.9989785805122976

> <JCHEM_AVERAGE_POLARIZABILITY>
22.13531190678752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1H-indol-3-yl)butan-2-amine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.425534869666666

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.134816390438157

> <JCHEM_PKA_STRONGEST_BASIC>
9.99035203699291

> <JCHEM_POLAR_SURFACE_AREA>
41.81

> <JCHEM_REFRACTIVITY>
59.31570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$