SHY
  Mrv0541 02241214102D          

 38 43  0  0  0  0            999 V2000
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   -2.7265    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    2.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    0.8482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0794    1.3332    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3344    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    2.1178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4143    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.8482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4919    0.0636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7469   -0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -1.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    0.0636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0794   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -3.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    2.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -2.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    2.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    0.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    0.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    0.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  6  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 34  1  1  0  0  0
 11 12  1  1  0  0  0
 11 15  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 35  1  1  0  0  0
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 15 16  1  0  0  0  0
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 16 37  1  1  0  0  0
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 17 33  2  0  0  0  0
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 19 20  2  0  0  0  0
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 21 38  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  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
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08546

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[N@]2[C@@]([H])(C1)[C@]1([H])C(=O)N(CC3=CC=C4OCOC4=C3)C(=O)[C@]1([H])[C@]2([H])C1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1

> <INCHI_KEY>
CETLUACQMGBMFH-ZALSBGIRSA-N

> <FORMULA>
C24H24N4O5

> <MOLECULAR_WEIGHT>
448.4712

> <EXACT_MASS>
448.174669898

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9925904551510318

> <JCHEM_AVERAGE_POLARIZABILITY>
45.366419792049314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3aS,4R,7R,8aS,8bR)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-7-hydroxy-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.3522405213333342

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.943263891338347

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.831536056986527

> <JCHEM_PKA_STRONGEST_BASIC>
11.48228933212545

> <JCHEM_POLAR_SURFACE_AREA>
129.18000000000004

> <JCHEM_REFRACTIVITY>
128.2059

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08546

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE

$$$$