9943908
  -OEChem-04282217083D

 35 36  0     1  0  0  0  0  0999 V2000
    3.6286   -2.6231    0.3868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872   -0.1679   -1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    2.0482   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    0.2594    0.9865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -0.5759   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    0.2880    1.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3778    0.6814   -0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3080   -0.1240   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -2.0667    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -0.3679   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    1.2400    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    0.4470   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -0.8322    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    1.5143   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -1.0447    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    1.3017   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.0222   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.7133    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.0627    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -0.7904   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    0.8851   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -2.6908   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -2.3086    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475   -2.3778    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522    0.6858   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180   -0.9472   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -0.6821    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    2.2610    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.9018    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.2781    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    2.2489   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -1.6711    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    2.5231   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    2.1324   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.1284   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03471

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1NC(C)(C)CO[C@]1(O)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m1/s1

> <INCHI_KEY>
RCOBKSKAZMVBHT-RNCFNFMXSA-N

> <FORMULA>
C13H18ClNO2

> <MOLECULAR_WEIGHT>
255.74

> <EXACT_MASS>
255.1026065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000001006974355

> <JCHEM_AVERAGE_POLARIZABILITY>
26.668785258693067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.900948616333334

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.754682786847528

> <JCHEM_PKA_STRONGEST_BASIC>
7.605965664111378

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
67.79860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$