NP6
  Mrv0541 02241213592D          

 31 32  0  0  0  0            999 V2000
   -4.2342    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6618    1.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3763    1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    1.8220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0526    2.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    1.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4816    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -0.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -2.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    2.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    1.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 29  1  6  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 30  1  1  0  0  0
 12 13  1  1  0  0  0
 12 15  1  0  0  0  0
 12 31  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07432

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O\C(=N/OC(=O)NC2=CC=CC=C2)[C@]([H])(NC(=O)CCC)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1

> <INCHI_KEY>
ITVRELFVFCOUMV-ZVZWZHPPSA-N

> <FORMULA>
C17H23N3O7

> <MOLECULAR_WEIGHT>
381.3804

> <EXACT_MASS>
381.153600105

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3518244758796853e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.56435633867804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2Z,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino N-phenylcarbamate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.13880119200000007

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.39018473588504

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.774928275607115

> <JCHEM_PKA_STRONGEST_BASIC>
-1.02723450430182

> <JCHEM_POLAR_SURFACE_AREA>
149.71

> <JCHEM_REFRACTIVITY>
93.48190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07432

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate

$$$$