Mrv2304 09082317382D          

 32 34  0  0  0  0            999 V2000
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   -3.5337    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    2.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    3.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    2.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    1.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    1.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    0.8540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    0.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    0.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0617   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8356    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -1.1441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.7530    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18038

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(CC(C)C)S1)C1=CC=C(CN2C=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)

> <INCHI_KEY>
XTEOJPUYZWEXFI-UHFFFAOYSA-N

> <FORMULA>
C23H29N3O4S2

> <MOLECULAR_WEIGHT>
475.62

> <EXACT_MASS>
475.159948774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999749822277991

> <JCHEM_AVERAGE_POLARIZABILITY>
50.231208451011526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl N-[(3-{4-[(1H-imidazol-1-yl)methyl]phenyl}-5-(2-methylpropyl)thiophen-2-yl)sulfonyl]carbamate

> <JCHEM_LOGP>
4.579399162119129

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6077253321643035

> <JCHEM_PKA_STRONGEST_BASIC>
6.471551528854056

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
125.87489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
butyl N-{3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-ylsulfonyl}carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18038

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Buloxibutid

> <SYNONYMS>
Butyl [3-[4-[(1H-imidazol-1-yl)methyl]phenyl]-5-isobutylthiophen-2-yl]sulfonylcarbamate; butyl [3-{4-[(1H-imidazol-1-yl)methyl]phenyl}-5-(2-methylpropyl)thiophene-2-sulfonyl]carbamate; Carbamic acid, [[3-[4-(1H-imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)-2-thienyl]sulfonyl]-, butyl ester; COMPOUND 21; T2 AGONIST COMPOUND 21

> <SALTS>
Buloxibutid sodium

$$$$