444
  -OEChem-10051719303D

 34 34  0     1  0  0  0  0  0999 V2000
   -3.0766    2.9472   -0.1114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -2.2961    0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.0989    0.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    0.6385    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -0.4630   -0.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6897    1.6008    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.3668   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    1.4230   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.3505   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -1.2181    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -0.6518    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    0.7148    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -1.5198    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    1.2430   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -0.9919   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    0.3896   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.4890    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.3755   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    1.0608    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    2.1681    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    2.3274    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -0.7841   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -1.1929    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    0.1262   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    2.1034   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    2.0972   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.9194   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -1.8951   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -0.9019   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -2.1483   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    1.3988    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.5971    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243   -1.6563   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    0.7867   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01156

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3

> <INCHI_KEY>
SNPPWIUOZRMYNY-UHFFFAOYSA-N

> <FORMULA>
C13H18ClNO

> <MOLECULAR_WEIGHT>
239.741

> <EXACT_MASS>
239.10769191

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9426453422176335

> <JCHEM_AVERAGE_POLARIZABILITY>
26.12334679484752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.2661124519999998

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.605046410562895

> <JCHEM_PKA_STRONGEST_BASIC>
8.215779609669662

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
67.69940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$