C90
  Mrv0541 02241213292D          

 34 36  0  0  0  0            999 V2000
   -3.9747    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    1.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -2.2877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7411   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5990   -2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    1.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -2.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -1.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -2.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -0.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -1.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -1.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -1.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  2  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  3  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7 24  2  0  0  0  0
  8 29  1  1  0  0  0
  8 33  1  6  0  0  0
  9 10  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 11  8  1  0  0  0  0
 11 34  1  1  0  0  0
 12  8  1  0  0  0  0
 13 30  1  0  0  0  0
 13 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23 25  2  0  0  0  0
 23  7  1  0  0  0  0
 24 26  1  0  0  0  0
 25  9  1  0  0  0  0
 11 28  1  1  0  0  0
 28 10  1  0  0  0  0
 31 13  2  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07536

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1

> <INCHI_KEY>
FQYBTYFKOHPWQT-VGSWGCGISA-N

> <FORMULA>
C24H27N3O5

> <MOLECULAR_WEIGHT>
437.4883

> <EXACT_MASS>
437.195070989

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3480218195807314

> <JCHEM_AVERAGE_POLARIZABILITY>
48.15363324690617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-N,3-dihydroxy-2-{[4-(2-{4-[(morpholin-4-yl)methyl]phenyl}ethynyl)phenyl]formamido}butanamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.3943830909314066

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.630398736149639

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.703925850647241

> <JCHEM_PKA_STRONGEST_BASIC>
6.764448354263957

> <JCHEM_POLAR_SURFACE_AREA>
111.13000000000001

> <JCHEM_REFRACTIVITY>
115.61470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07536

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide

$$$$