517
  Mrv0541 02241213132D          

 22 24  0  0  0  0            999 V2000
   -2.1524   -0.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -0.5330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1803   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    1.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -1.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  6  0  0  0
  6 22  1  6  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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
M  END
> <DATABASE_ID>
DB07132

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(C1=CC=CN1)C1=C2C=C(NC(N)=O)C=CC2=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-8,17H,1H3,(H3,16,18,21)/t8-/m0/s1

> <INCHI_KEY>
KJDBLWKTHMHALD-QMMMGPOBSA-N

> <FORMULA>
C15H14N4O2

> <MOLECULAR_WEIGHT>
282.2973

> <EXACT_MASS>
282.111675712

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.454451854908347e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
29.33541674994611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-oxo-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-5-yl}urea

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.13420132266666643

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.38818098226703

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.664117694175294

> <JCHEM_PKA_STRONGEST_BASIC>
0.4931753246499364

> <JCHEM_POLAR_SURFACE_AREA>
100.33999999999999

> <JCHEM_REFRACTIVITY>
80.91539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07132

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA

$$$$