65954
  -OEChem-10051722543D

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   -1.6991   -0.4938   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    1.2773    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5162    3.6859    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -2.8780   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7649   -0.0680   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9563    0.0114   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.8706    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356    2.1695    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -0.3215   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    0.6449   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -5.4369    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -3.7723    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2127    4.6485    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -3.0046   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2300   -1.1655   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -4.4873   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1656   -0.9270   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713   -0.3603   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4880    3.1423    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4499   -1.2926   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8161   -4.2314    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12868

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCNC1=NC=C(C)C2=C1C1=C(N2)C=CC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)

> <INCHI_KEY>
QROONAIPJKQFMC-UHFFFAOYSA-N

> <FORMULA>
C21H24N4O

> <MOLECULAR_WEIGHT>
348.45

> <EXACT_MASS>
348.195011409

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36741495714614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-{[3-(dimethylamino)propyl]amino}-13-methyl-11,15-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-5-ol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
1.9743103085107794

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.187786216513992

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.849151566328064

> <JCHEM_PKA_STRONGEST_BASIC>
10.631325499544525

> <JCHEM_POLAR_SURFACE_AREA>
64.17999999999999

> <JCHEM_REFRACTIVITY>
108.17939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-{[3-(dimethylamino)propyl]amino}-13-methyl-11,15-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$