Mrv2304 09122316222D          

 29 32  0  0  0  0            999 V2000
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    2.1591   -6.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -6.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4140   -5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -4.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649   -3.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   -2.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -2.0009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -0.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3349   -0.5720    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   -1.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0334   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -2.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 28 29  2  0  0  0  0
  9 29  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18106

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)CNCCN1C(SC2=CC3=C(OCO3)C=C2I)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23IN6O2S/c1-19(2,3)8-22-4-5-26-17-15(16(21)23-9-24-17)25-18(26)29-14-7-13-12(6-11(14)20)27-10-28-13/h6-7,9,22H,4-5,8,10H2,1-3H3,(H2,21,23,24)

> <INCHI_KEY>
UYODNJZBUUEXPC-UHFFFAOYSA-N

> <FORMULA>
C19H23IN6O2S

> <MOLECULAR_WEIGHT>
526.4

> <EXACT_MASS>
526.06479

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9890663145536687

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11334893912315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{2-[(2,2-dimethylpropyl)amino]ethyl}-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-6-amine

> <JCHEM_LOGP>
4.3757413613333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.43355265084735

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.564847253338545

> <JCHEM_PKA_STRONGEST_BASIC>
10.232708502738186

> <JCHEM_POLAR_SURFACE_AREA>
100.11

> <JCHEM_REFRACTIVITY>
123.6495

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-{2-[(2,2-dimethylpropyl)amino]ethyl}-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18106

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Icapamespib

> <SYNONYMS>
9h-purine-9-ethanamine, 6-amino-n-(2,2-dimethylpropyl)-8-((6-iodo-1,3-benzodioxol-5-yl)thio)-

> <SALTS>
Icapamespib dihydrochloride

$$$$