4641
  -OEChem-10051720183D

 44 46  0     1  0  0  0  0  0999 V2000
    1.7733    1.3041   -2.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -2.8745   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    4.5008    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    0.1747   -0.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -1.1229   -0.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -0.8932   -1.3231 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5251   -0.5507   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    0.3442   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.7753   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    0.1580    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    0.4708    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    1.2815   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -1.8248   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    1.1456    2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    2.4743   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    1.1750    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -3.0109    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -1.3276   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    3.5556   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.2562    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -3.6965    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -2.0133   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    3.4466    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -3.1977    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -1.4082   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    0.0912   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -1.4679   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    1.0971    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -0.4638    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    1.1243    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211   -0.4541    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    0.5022    3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    2.0901    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.3619    3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    2.5988   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    0.3072    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -3.4176    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -0.4582   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    4.4768   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    2.1650    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -4.6134    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -1.6349   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -3.7323    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    4.2496    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 23  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03585

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3

> <INCHI_KEY>
HFHZKZSRXITVMK-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O3

> <MOLECULAR_WEIGHT>
324.3737

> <EXACT_MASS>
324.147392516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998526638049045

> <JCHEM_AVERAGE_POLARIZABILITY>
35.130310324823064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.8322324440000006

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.286566087520045

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.725783132449357

> <JCHEM_PKA_STRONGEST_BASIC>
-5.968036895068673

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
90.73920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$