39468
  -OEChem-10051719323D

 46 47  0     1  0  0  0  0  0999 V2000
    0.2566    1.4509    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    3.0190    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -1.5767   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -0.1559   -0.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -1.4128   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -1.1884    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.0105    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    0.7959    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -2.2994    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.1312   -0.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8165   -2.6591    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -0.1164   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -2.3671   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -1.1315    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -2.0199    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    1.2804    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    2.0063   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -1.4544   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    1.0124   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    2.4044   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    2.2705   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -1.5406   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -0.9175    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.4325    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    1.0438    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -3.1830    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -1.9741    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.3308   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.5805   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -3.4027    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -3.0888   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -1.9475   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -3.3268   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -2.5753   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891   -0.6542    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.5133   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -2.0724    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -2.1082    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -3.0380    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -1.4796    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.3821   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    3.0094   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    0.9326   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    3.3972   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    3.1469   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    3.8745    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 46  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
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  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
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  9 27  1  0  0  0  0
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 11 31  1  0  0  0  0
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 13 33  1  0  0  0  0
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 14 35  1  0  0  0  0
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 16 20  2  0  0  0  0
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 19 21  2  0  0  0  0
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 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01210

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1

> <INCHI_KEY>
IXHBTMCLRNMKHZ-LBPRGKRZSA-N

> <FORMULA>
C17H25NO3

> <MOLECULAR_WEIGHT>
291.3853

> <EXACT_MASS>
291.183443671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982126677038359

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38494804450045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.1826746933333334

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.682649790630915

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086459938015093

> <JCHEM_PKA_STRONGEST_BASIC>
9.747037741094564

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
83.28240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$