25070031
  -OEChem-10051722553D

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    4.8806   -1.0735   -1.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0302    1.3205    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8873    0.6399   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.7988    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    1.0028   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.0845   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    0.3502    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819   -0.1526    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -0.9292   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12900

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1CCCN1CCCOC1=CC=C(C=C1)C1=NNC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1

> <INCHI_KEY>
XUKROCVZGZNGSI-CQSZACIVSA-N

> <FORMULA>
C18H23N3O2

> <MOLECULAR_WEIGHT>
313.401

> <EXACT_MASS>
313.179026993

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.724208516865986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(4-{3-[(2R)-2-methylpyrrolidin-1-yl]propoxy}phenyl)-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.8056345637519557

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.425931241086671

> <JCHEM_PKA_STRONGEST_BASIC>
9.57314353638458

> <JCHEM_POLAR_SURFACE_AREA>
53.93

> <JCHEM_REFRACTIVITY>
92.01089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-{3-[(2R)-2-methylpyrrolidin-1-yl]propoxy}phenyl)-2H-pyridazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$