46936944
  -OEChem-10051720323D

 37 37  0     1  0  0  0  0  0999 V2000
   -2.7325    2.0749    0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830    1.4560   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.4665    0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -0.6333    1.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    0.6176    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -0.4313   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -1.1616   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -0.9724   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.6215   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -0.1330    0.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8462   -0.1425   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -1.6265    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    0.0329   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -1.4511    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -0.5811    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    1.9185    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    1.1878    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250    0.6973   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -2.1816    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -1.1280   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -1.4215   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -0.0423   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    1.3755    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.0531    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    0.3716   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -2.2734    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    0.6844   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.9658    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -0.7199    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -1.5113    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -0.4362    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    1.9268    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    2.7844    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078    2.0561    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189   -1.5166    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403    0.0136    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    2.9293   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04292

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC1=CC=C(C[C@H](N)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1

> <INCHI_KEY>
RXWNCPQKMXQDHN-LBPRGKRZSA-N

> <FORMULA>
C13H20N2O2

> <MOLECULAR_WEIGHT>
236.3101

> <EXACT_MASS>
236.152477894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9919945475306097

> <JCHEM_AVERAGE_POLARIZABILITY>
27.021071930824156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-{[(propan-2-yl)amino]methyl}phenyl)propanoic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.3839616654506748

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.272306674907529

> <JCHEM_PKA_STRONGEST_BASIC>
9.802445930687677

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
67.53170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$