7464
  -OEChem-02122010153D

 23 23  0     0  0  0  0  0  0999 V2000
    3.5031   -0.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    0.3584   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    0.2037    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122   -0.2380    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.2385   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -1.0703    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    1.1874   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.2154    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004   -0.0866   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024    1.4295   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    0.1921    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   -1.3252    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -0.0236    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.1910   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -0.0241   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -1.3258   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    2.3324   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -1.9632    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    2.0748   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -2.2136    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -1.1566   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976    0.5849   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3

> <INCHI_KEY>
LRTFPLFDLJYEKT-UHFFFAOYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.2062

> <EXACT_MASS>
135.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0073871200972170014

> <JCHEM_AVERAGE_POLARIZABILITY>
16.29983378375223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(propan-2-yl)aniline

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.3893290126666664

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.871695253489093

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
44.949200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hadacidin

> <JCHEM_VEBER_RULE>
1

$$$$