22642289
  -OEChem-01132019163D

 47 48  0     1  0  0  0  0  0999 V2000
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   -2.3801   -0.8588    0.3920 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    2.1774   -1.9030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -2.2451   -0.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3734   -3.0899    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.0480   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    1.4998   -0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8819   -2.7616    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.5849    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.9259    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -3.0484   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -1.6544    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    1.8583   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    2.3848    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.2497   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -2.5815   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -1.1874    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    2.7761    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -1.6510   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    2.7087    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985   -0.2448    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -2.2956   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -3.1337    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -4.1299    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.0554   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -0.1778   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -0.7548    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    1.6138    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -3.8175   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -2.2242   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010   -2.6915    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -3.7715   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -1.2874    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    1.5132   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    2.4417    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    2.0973   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -2.9455   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.4653    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    3.1305    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    2.4486   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.8346   -2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    3.3755    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    0.6838    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -0.6698    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    0.0067    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 38  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02961

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(CC(C)NCC(O)C2=CC(N)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O3/c1-12(9-13-3-6-15(23-2)7-4-13)20-11-18(22)14-5-8-17(21)16(19)10-14/h3-8,10,12,18,20-22H,9,11,19H2,1-2H3

> <INCHI_KEY>
AMISPUNGCBUARA-UHFFFAOYSA-N

> <FORMULA>
C18H24N2O3

> <MOLECULAR_WEIGHT>
316.401

> <EXACT_MASS>
316.178692641

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9985198165106229

> <JCHEM_AVERAGE_POLARIZABILITY>
34.340733547144296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenol

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.6600828184926422

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.32861429194169

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.396390947399215

> <JCHEM_PKA_STRONGEST_BASIC>
9.656563068287955

> <JCHEM_POLAR_SURFACE_AREA>
87.74

> <JCHEM_REFRACTIVITY>
92.1994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

> <JCHEM_VEBER_RULE>
0

$$$$