10130337
  -OEChem-03291917303D

 28 28  0     1  0  0  0  0  0999 V2000
    2.1589   -0.0881   -0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.5502    1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -2.8284   -0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.3931   -1.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -1.8024    0.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4299   -1.4708   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -0.4550   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.5922    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -0.8874    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    0.8916   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    0.0510    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    1.8300   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    1.4096    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    0.9987    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.2022    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -1.1172   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -2.3915   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    0.1951    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -0.9014    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -2.4740   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -3.6363   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887   -1.9430    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    1.2312   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -0.2761    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    2.8878   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    2.1402    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    0.9041   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    2.1859   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14754

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](COC(N)=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1

> <INCHI_KEY>
UCTRAOBQFUDCSR-SECBINFHSA-N

> <FORMULA>
C10H14N2O2

> <MOLECULAR_WEIGHT>
194.234

> <EXACT_MASS>
194.105527699

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.641828807652104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-phenylpropyl carbamate

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.8649203916666665

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.676590441454692

> <JCHEM_PKA_STRONGEST_BASIC>
9.075318242222782

> <JCHEM_POLAR_SURFACE_AREA>
78.34

> <JCHEM_REFRACTIVITY>
53.077100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solriamfetol

> <JCHEM_VEBER_RULE>
0

$$$$