Mrv0541 02231216302D          

 24 26  0  0  0  0            999 V2000
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   -5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    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
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M  END
> <DATABASE_ID>
DB02842

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCNC(=O)C1=CC=CC2=C(N)C3=C(C=CC=C3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)

> <INCHI_KEY>
VNWAULKXOPRJEL-UHFFFAOYSA-N

> <FORMULA>
C19H22N4O

> <MOLECULAR_WEIGHT>
322.4042

> <EXACT_MASS>
322.179361346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.930231081242352

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12418218594495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.830222221

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.740269725310943

> <JCHEM_PKA_STRONGEST_BASIC>
9.330670103473482

> <JCHEM_POLAR_SURFACE_AREA>
71.25

> <JCHEM_REFRACTIVITY>
97.61750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02842

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00308

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-amino-n-[3-(dimethylamino)propyl]acridine-4-carboxamide

> <SYNONYMS>
9-amino-N-(3-dimethylaminopropyl)acridine-4-carboxamide

$$$$