173807
  -OEChem-10261720113D

 43 44  0     1  0  0  0  0  0999 V2000
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    1.2914   -0.2897    3.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    2.9609   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    0.6101   -0.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.0151   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.1541    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    0.4898    1.8746 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1704    0.5958    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180   -0.0755   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -1.4268   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    0.8226   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -0.2594    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    1.1103    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    1.6527    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -1.1661   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    1.6248   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -2.6294   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.6329   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    0.7373   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -3.3838    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -1.1844    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.2145    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.4877    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    1.5637    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -0.8292    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -0.3470   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    0.8951    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -1.4334   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -2.1442   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -1.8333   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155    1.8423   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    0.3804   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01780

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C2OC(=CC2=C(O)C=C1)C(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO3/c1-5-10-6-7-12(18)11-8-14(20-15(10)11)13(19)9-17-16(2,3)4/h6-8,13,17-19H,5,9H2,1-4H3

> <INCHI_KEY>
VWEQAYFMBKZBLK-UHFFFAOYSA-N

> <FORMULA>
C16H23NO3

> <MOLECULAR_WEIGHT>
277.364

> <EXACT_MASS>
277.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.854000822965396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(tert-butylamino)-1-hydroxyethyl]-7-ethyl-1-benzofuran-4-ol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.0284364378845896

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.159018875018184

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.829288746819417

> <JCHEM_PKA_STRONGEST_BASIC>
9.51071753866685

> <JCHEM_POLAR_SURFACE_AREA>
65.63000000000001

> <JCHEM_REFRACTIVITY>
79.41580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(tert-butylamino)-1-hydroxyethyl]-7-ethyl-1-benzofuran-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$