Mrv1718003271813482D          

 43 47  0  0  0  0            999 V2000
    1.1120   -1.0141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8265   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -3.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -1.4788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5533   -2.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -0.4060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -1.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    3.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9501   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216   -2.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 13  2  0  0  0  0
 21 13  1  0  0  0  0
 38 13  2  0  0  0  0
 17 15  1  0  0  0  0
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 17 16  1  0  0  0  0
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 31 32  1  0  0  0  0
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 37 40  2  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 43  3  0  0  0  0
M  END
> <DATABASE_ID>
DB03141

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1CN(N(CC2=CC=C(O)C=C2)C(=O)N(CC2=CC=C(O)C=C2)[C@@H]1CC1=CC=CC=C1)S(=O)(=O)C1=CC(=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1

> <INCHI_KEY>
UYUWNNRWESUYOB-FIRIVFDPSA-N

> <FORMULA>
C32H30N4O6S

> <MOLECULAR_WEIGHT>
598.669

> <EXACT_MASS>
598.188605402

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
61.1714858053031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.519939232666666

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.78919005724933

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.187139961739074

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1961870437301503

> <JCHEM_POLAR_SURFACE_AREA>
145.40999999999997

> <JCHEM_REFRACTIVITY>
161.28519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-ylsulfonyl]benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03141

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00690

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitril

$$$$