7028
  -OEChem-11291911393D

 27 27  0     1  0  0  0  0  0999 V2000
    0.6791    2.2618    0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -1.1377    0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    0.3194    0.0920 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7607    0.8377    0.8927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5649    0.2876    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    0.6358   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.9706   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -0.8866    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -1.6401   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    0.4637   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.3936    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882   -0.7184   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.8137    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.6121    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    1.6836   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    0.5053   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    0.0123   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -1.3629    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    1.8872   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -1.4176    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    2.5659    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -1.0834   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -1.6589   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -2.6806   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    0.9878   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -2.3135    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -1.1134   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00852

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN[C@@H](C)[C@@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1

> <INCHI_KEY>
KWGRBVOPPLSCSI-WCBMZHEXSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.826538197427055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3178347283333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283

> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.68730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide

> <JCHEM_VEBER_RULE>
1

$$$$