FMD
  Mrv0541 02231217092D          

 31 33  0  0  0  0            999 V2000
    2.4382    1.3857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2948   -1.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -1.5018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4382   -1.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -2.3268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4382   -2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    2.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    2.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    2.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    3.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    2.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    1.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -0.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 29  1  1  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 30  1  6  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 31  1  1  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03737

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(O)[C@]([H])(N)[C@]([H])(O)C#CC1=C(F)C=CC2=C1\C(=C\C1=C(OC)C=CN1)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1

> <INCHI_KEY>
RAKYKJWUUUKCCW-MPLBGYFPSA-N

> <FORMULA>
C20H20FN3O4

> <MOLECULAR_WEIGHT>
385.3889

> <EXACT_MASS>
385.143784348

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9874993255439579

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17113671900928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-yn-1-yl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0056636153333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.802503874930629

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.319682080910498

> <JCHEM_PKA_STRONGEST_BASIC>
8.899344268471408

> <JCHEM_POLAR_SURFACE_AREA>
120.60000000000002

> <JCHEM_REFRACTIVITY>
101.49630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03737

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01454

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-((3r,4s,5r)-4-Amino-3,5-Dihydroxy-Hex-1-Ynyl)-5-Fluoro-3-[1-(3-Methoxy-1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One

$$$$