4567
  -OEChem-10061700163D

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    0.2142    0.1995   -0.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    1.3881   -0.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1824    0.4919   -0.0237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5284    1.0724   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -0.7568   -0.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1342    0.0089    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    2.5073   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    0.9457    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -0.5373   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.2335    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -1.3590    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    0.4799   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034   -1.2004   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356    0.5144    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772   -1.1570    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    0.6818   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366   -0.1366    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -1.4248   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    0.2901    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104   -0.6796   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    1.7441    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    1.2834   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    0.7543   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    1.9988   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.5574    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -1.5958    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9748    0.3030    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3585    2.9786   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    3.3108   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3293    0.9738    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -1.2757   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2741   -1.7842   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06152

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3

> <INCHI_KEY>
PTGXAUBQBSGPKF-UHFFFAOYSA-N

> <FORMULA>
C19H25NO2

> <MOLECULAR_WEIGHT>
299.414

> <EXACT_MASS>
299.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.55918916248268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]propyl}phenol

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.0538085931686596

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030323457267063

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.249612217400001

> <JCHEM_PKA_STRONGEST_BASIC>
10.107747446375129

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
90.05559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nylidrin

> <JCHEM_VEBER_RULE>
0

$$$$