26937
  -OEChem-10051722003D

 39 39  0     1  0  0  0  0  0999 V2000
    6.0122   -0.4239    0.2051 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.7117    1.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -0.4159   -0.3977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    0.4630    0.5697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2479    0.6995    0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0937    0.0486   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.6125   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -0.5474    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    1.7154   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -0.0702   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    0.1005    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491   -1.6685   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    1.0399   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -1.2864   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    0.9302   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -1.3962    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -0.2879   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996    1.1692    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -0.9017   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    0.7815   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -1.3369    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -1.0574   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -0.3209    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -0.4917    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -1.5765    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    1.2761   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    2.5980   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    2.0689   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    1.9644    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -0.5191    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1758    0.1379    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    1.1319    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -2.0395   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080   -1.5125   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -2.4498   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    1.9931   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -2.1566    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    1.8022   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -2.3519    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 29  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09004

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3

> <INCHI_KEY>
KVHHQGIIZCJATJ-UHFFFAOYSA-N

> <FORMULA>
C14H22ClNO

> <MOLECULAR_WEIGHT>
255.784

> <EXACT_MASS>
255.138992038

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961498079192823

> <JCHEM_AVERAGE_POLARIZABILITY>
28.85317005998315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9968734889999995

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.636906330307433

> <JCHEM_PKA_STRONGEST_BASIC>
9.412844860988665

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
74.043

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$