Mrv1909 12231917382D          

 27 27  0  0  0  0            999 V2000
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   -1.3833   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -0.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    0.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5727    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.2872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    1.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 12  2  0  0  0  0
  4  6  2  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  2  0  0  0  0
  3  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7 17  2  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  1  9  1  0  0  0  0
 18 19  2  0  0  0  0
  1  2  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
 21  7  1  0  0  0  0
  4  5  1  0  0  0  0
  1 22  1  0  0  0  0
  9 11  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002911

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CC(CC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O.H2O4S/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-5(2,3)4/h4-13,15H,14H2,1-3H3,(H2,20,22);(H2,1,2,3,4)

> <INCHI_KEY>
GEKOQGPXZRQQHJ-UHFFFAOYSA-N

> <FORMULA>
C19H26N2O5S

> <MOLECULAR_WEIGHT>
394.49

> <EXACT_MASS>
394.156243119

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980645937746123

> <JCHEM_AVERAGE_POLARIZABILITY>
33.24560897941859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-2,2-diphenylpentanamide; sulfuric acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.1700676519999993

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.448230051925222

> <JCHEM_PKA_STRONGEST_BASIC>
9.712386421838463

> <JCHEM_POLAR_SURFACE_AREA>
46.330000000000005

> <JCHEM_REFRACTIVITY>
90.91310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002911

> <NAME>
Aminopentamide sulfate

> <DRUG_DRUGBANK_ID>
DB15597

> <DRUG_NAME>
Aminopentamide

> <CAS_NUMBER>
20701-77-3

> <UNII>
20P9NI883O

$$$$