35455
  -OEChem-10061700203D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.1821    3.1946   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.3821   -2.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    0.8716   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.2170   -0.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    1.7314   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    2.0640   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.2424   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    2.1236   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.8542   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -1.5649   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    1.4936    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    0.7006    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    1.8945    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   -2.5996   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -0.2025   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.8542    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151    1.8779    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -3.9162   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   -0.2188   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -3.1710    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    0.1001    2.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    0.3582    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    0.8214    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -4.2018    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    2.2426   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    1.8951   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    3.2118   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.7312    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    2.7138    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -2.4433   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -0.9936   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -1.0874    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    2.6822    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -4.7208   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -1.0322   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   -3.3921    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    0.4036    3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -0.9931    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    0.4222    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    0.2932   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -0.6278    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    1.0905    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653    0.8093    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -5.2267    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
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 24 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13364

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3

> <INCHI_KEY>
RBBWCVQDXDFISW-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O2

> <MOLECULAR_WEIGHT>
320.392

> <EXACT_MASS>
320.152477892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.1304706492684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-methylbut-2-en-1-yl)-1,2-diphenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
4.017237380666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.171626767261297

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
94.1569

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zepelin

> <JCHEM_VEBER_RULE>
0

$$$$