23630026
  -OEChem-10051722423D

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    0.4287   -2.9864    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.3084   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3465    2.0295   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    0.0965   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    1.6270    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    2.2176    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    0.5376   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5829    3.1358    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12210

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCNC(=O)C1=NN=C2C(=CC=CC2=C1N)C1=CC(OC)=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25)

> <INCHI_KEY>
NVWCZRPXYVDQEE-UHFFFAOYSA-N

> <FORMULA>
C20H22N4O3

> <MOLECULAR_WEIGHT>
366.421

> <EXACT_MASS>
366.169190584

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.742269911405586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-8-(2,5-dimethoxyphenyl)-N-propylcinnoline-3-carboxamide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.643584431666668

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.384808548525694

> <JCHEM_PKA_STRONGEST_BASIC>
3.7842004388357156

> <JCHEM_POLAR_SURFACE_AREA>
99.36

> <JCHEM_REFRACTIVITY>
105.4813

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-8-(2,5-dimethoxyphenyl)-N-propylcinnoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$