Mrv0541 05041409552D          

 24 25  0  0  1  0            999 V2000
    2.4454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -0.3316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9204   -1.7605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1579   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  6  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 15 19  1  1  0  0  0
 19 16  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  1  0  0  0
 15 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03090

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC)(N1CCN[C@]([H])(CC2=CC=CC=C2)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N2O3/c1-2-3-9-15(17(21)22)19-11-10-18-14(16(19)20)12-13-7-5-4-6-8-13/h4-8,14-15,18H,2-3,9-12H2,1H3,(H,21,22)/t14-,15+/m1/s1

> <INCHI_KEY>
XGTNRXVUBSVMCM-CABCVRRESA-N

> <FORMULA>
C17H24N2O3

> <MOLECULAR_WEIGHT>
304.3841

> <EXACT_MASS>
304.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.561094675589791

> <JCHEM_AVERAGE_POLARIZABILITY>
33.751695539845066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.04180335234039509

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8644630897305112

> <JCHEM_PKA_STRONGEST_BASIC>
6.891176220512483

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
83.84199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03090

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethylaminobenzylmethylcarbonyl Group

$$$$