Mrv0541 02231216432D          

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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>
InChIKey=UYUWNNRWESUYOB-FIRIVFDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
61.20062217586957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
598.188605402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H30N4O6S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.519939232666666

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
598.669

> <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-triazepane-1-sulfonyl]benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03141

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({5-Benzyl-6-Hydroxy-2,4-Bis-(4-Hydroxy-Benzyl)-3-Oxo-[1,2,4]-Triazepane-1-Sulfonyl)-Benzonitrile

$$$$