46937053
  -OEChem-10051720573D

 35 37  0     1  0  0  0  0  0999 V2000
   -2.6772    2.1678    0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -2.4905   -0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -2.0223   -0.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    2.7619   -0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.3932    0.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922   -2.3048    0.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -0.4267    1.1297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8285    0.6765    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    0.7882    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.0029    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -0.0035    2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    2.1113   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    1.9367    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.0592    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -0.6761    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    0.3768   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    2.5337   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    1.6891   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -2.3514   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -1.5291   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201   -1.7822    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -1.2491    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    0.3468    3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -0.8510    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    0.8003    2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -1.0002    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -2.4645   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    0.0883    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    3.5051   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    1.9890   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -3.1385   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424   -1.5437   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    0.0601   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -3.3067    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -1.7067    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07132

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KJDBLWKTHMHALD-QMMMGPOBSA-N/SDF?record_type=3d

> <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

$$$$