550
  Mrv0541 02241213142D          

 32 35  0  0  0  0            999 V2000
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   -4.8100   -1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    1.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -1.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -0.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1418   -0.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0699   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -1.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    1.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2884    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7160    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174   -0.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
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  7 10  1  6  0  0  0
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 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07147

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@]1(CC1=CC=C(OCC2=CC(C)=NC3=C2C=CC=C3)C=C1)C(=O)OC)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1

> <INCHI_KEY>
HJWMYFBKJRVWJY-YKSBVNFPSA-N

> <FORMULA>
C24H24N2O5

> <MOLECULAR_WEIGHT>
420.4578

> <EXACT_MASS>
420.168521888

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003296668861921216

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95254844771483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S)-2-(hydroxycarbamoyl)-1-({4-[(2-methylquinolin-4-yl)methoxy]phenyl}methyl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.105178352333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.16814423334848

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.861028805784917

> <JCHEM_PKA_STRONGEST_BASIC>
5.016879937590146

> <JCHEM_POLAR_SURFACE_AREA>
97.75

> <JCHEM_REFRACTIVITY>
113.42430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07147

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate

$$$$