25049750
  -OEChem-10051720583D

 59 64  0     1  0  0  0  0  0999 V2000
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    4.0838    2.5964   -1.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    3.6923   -0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3588   -0.6720   -0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    0.4912   -0.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1550    1.5236   -1.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7031    0.6108    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5078   -0.9030   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047   -0.7970    1.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2586   -1.8297   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895    0.5707   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -1.8152   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    0.4850   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -3.0415   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781    1.6652    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4181    2.0180   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    3.5936    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2025    3.1586   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0468    3.9462    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    1.2120   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    1.0686   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796    2.1715    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425    0.7956    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4004    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006   -1.1792    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -2.6361    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    3.4034   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -0.0388   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -1.6807    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.0975   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -1.7601    2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7240   -1.0978   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07189

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BFZXMIUWGSTUAL-ZSOKXDGFSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(C[C@@]11C[C@]([H])(NC1=O)C1=CC=C(OCC2=CC(=NC3=C2C=CC=C3)C2=CC=CC=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1

> <INCHI_KEY>
BFZXMIUWGSTUAL-ZSOKXDGFSA-N

> <FORMULA>
C29H24N2O4

> <MOLECULAR_WEIGHT>
464.5119

> <EXACT_MASS>
464.173607266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989455078142276

> <JCHEM_AVERAGE_POLARIZABILITY>
50.576007393977626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.301587281312241

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.62417712638727

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.088758120153866

> <JCHEM_PKA_STRONGEST_BASIC>
3.456970599968494

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
129.8152

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$