10269014
  -OEChem-10071916253D

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    3.0979   -0.2965   -0.2799 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    0.7342   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -0.9040    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -1.3216   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    1.8318    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -1.9826    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -0.6994   -2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    2.5080    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -1.3943    1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -0.0219   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    3.5778    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -2.4677    2.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4850    1.2373   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040    0.3169   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1167   -2.0995   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.8236   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    2.5895   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3588   -2.3857    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -2.8506    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02836

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3/c1-3-5-12-19(13-6-4-2)14-7-15-22-17-10-8-16(9-11-17)18(20)21/h8-11H,3-7,12-15H2,1-2H3,(H,20,21)

> <INCHI_KEY>
SPPUXULYIUEQMC-UHFFFAOYSA-N

> <FORMULA>
C18H29NO3

> <MOLECULAR_WEIGHT>
307.434

> <EXACT_MASS>
307.214743798

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2149090024426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(dibutylamino)propoxy]benzoic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
1.467946220148322

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.362425087820985

> <JCHEM_PKA_STRONGEST_BASIC>
10.350325823496027

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
90.40910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$