1251
  Mrv0541 02231215212D          

 37 40  0  0  0  0            999 V2000
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    6.6514   -3.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927   -2.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -2.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9369   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7088   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB01251

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)

> <INCHI_KEY>
LLJFMFZYVVLQKT-UHFFFAOYSA-N

> <FORMULA>
C27H33N3O6S

> <MOLECULAR_WEIGHT>
527.632

> <EXACT_MASS>
527.209006493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979142049658394

> <JCHEM_AVERAGE_POLARIZABILITY>
57.2983740321242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-cyclohexyl-1-{4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonyl}urea

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.135768261333334

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.019571592713742

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.320178426409894

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7736564348725645

> <JCHEM_POLAR_SURFACE_AREA>
121.87999999999998

> <JCHEM_REFRACTIVITY>
139.48059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01251

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gliquidone

> <SYNONYMS>
Gliquidona; Gliquidone; Gliquidonum

> <INTERNATIONAL_BRANDS>
Devotan; Fordiab; Glidiab; Glunormal; Glurenor; Glurenorm; Jie Shi; Ka Rui Lin; Lodem

$$$$