FR9
  Mrv0541 02231216292D          

 34 37  0  0  0  0            999 V2000
   -3.3456    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    0.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    1.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5250    1.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631    2.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6510    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -1.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -1.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -0.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02830

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CO)(CCN1C=CC2=C1C=C(NC(=O)NCC1=CC=CC=C1)C=C2)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1

> <INCHI_KEY>
KCCUBLLGAMGDJL-HXUWFJFHSA-N

> <FORMULA>
C24H26N6O3

> <MOLECULAR_WEIGHT>
446.5016

> <EXACT_MASS>
446.206638728

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017046878973338425

> <JCHEM_AVERAGE_POLARIZABILITY>
47.8805437764049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-4-{6-[(benzylcarbamoyl)amino]-1H-indol-1-yl}-1-hydroxybutan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.721040223666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.901535080698244

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.066748802879369

> <JCHEM_PKA_STRONGEST_BASIC>
3.2342401355361354

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
126.56500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02830

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01487

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR236913

$$$$