445840
  -OEChem-10051720303D

 39 42  0     1  0  0  0  0  0999 V2000
   -5.5785   -0.4474    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -1.8015   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    1.1481    0.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -0.1568    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    0.4455    0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -0.7879   -0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    1.1587    0.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0792    2.2120   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    3.2464   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313    2.4040   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -0.2704    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -1.0286    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -0.1138    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -0.8841    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -2.3965   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -2.2704   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -3.0190   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -0.6273   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    0.4065    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    1.6077    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    1.5802    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -0.7753   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    0.3699   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    1.4706    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.8055   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811    2.6390   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    3.8810    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497    3.8956   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    2.8442    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524    2.2207   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -2.9695   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -2.8466   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -4.0947   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    0.8435    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    1.3663    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    2.5479    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913    2.5000    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831   -1.7443   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672    0.3247   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
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  4 18  1  0  0  0  0
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  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
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  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
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  9 27  1  0  0  0  0
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 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04186

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CCCN1C(=O)C1=C2C(NC(=O)NC2=CC=CC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1

> <INCHI_KEY>
KLVYMYQTRZCMLE-CYBMUJFWSA-N

> <FORMULA>
C17H16N4O2

> <MOLECULAR_WEIGHT>
308.3345

> <EXACT_MASS>
308.127325776

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005451528504642953

> <JCHEM_AVERAGE_POLARIZABILITY>
30.97784626298753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(9bR)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-(pyridin-2-yl)urea

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
2.010224527666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.871059475188805

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.85462565279534

> <JCHEM_PKA_STRONGEST_BASIC>
3.8359887734895586

> <JCHEM_POLAR_SURFACE_AREA>
74.33000000000001

> <JCHEM_REFRACTIVITY>
88.84700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$