10770
  -OEChem-10051719153D

 42 43  0     1  0  0  0  0  0999 V2000
    1.4189   -1.5888   -0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -1.2952    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -1.2292    0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -0.0774    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    1.0125   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070   -0.5134    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    2.2030   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106    0.6791    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    1.7716   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -0.8465   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -2.0399   -0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2822   -2.6881   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -1.0244    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -0.0026    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780    0.2275    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.6847   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    1.1872    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    1.6444   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    1.8956   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    0.3251    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    0.6107   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    1.4202   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875   -1.2463    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -1.0086   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    2.9358   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    2.7041    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493    1.0897    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4528    0.3457    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890    2.6370    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802    1.4042   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -1.9576    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -0.1221   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -0.3607    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.8072    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -3.4901   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.9631   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -3.1130   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -0.3200    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    0.5186   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595    1.3824    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    2.1985   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    2.6432   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
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  3 31  1  0  0  0  0
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  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
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 16 18  2  0  0  0  0
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 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00473

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3

> <INCHI_KEY>
DKLKMKYDWHYZTD-UHFFFAOYSA-N

> <FORMULA>
C16H23NO2

> <MOLECULAR_WEIGHT>
261.3593

> <EXACT_MASS>
261.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9986487247953649

> <JCHEM_AVERAGE_POLARIZABILITY>
30.297369122727062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(cyclohexylamino)propan-2-yl benzoate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.8281649213333333

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.868668944072194

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
76.24070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$