4342
  -OEChem-04042315533D

 43 43  0     0  0  0  0  0  0999 V2000
    0.8186    1.6648    0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862    0.9900    0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    0.0438   -0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.5648    0.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830   -0.6900   -0.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -0.1234   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -1.1677    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    0.3709   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -0.4246    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -0.9903    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    1.6280   -1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    0.5084    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    0.1935    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    0.9998    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.8962   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -0.3931   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    0.7032    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -1.1926   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0315   -0.0091   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2899   -0.6506   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -0.9184   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    0.7950   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172   -1.3837    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -2.0474   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    0.5911   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772   -0.4550   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    0.3644    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -1.3815    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6641   -1.0236    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -0.0535    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843   -1.8088    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    1.4506   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844    2.4377   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682    1.9864   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -1.5071    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.8534    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.5216   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.3666    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -2.0452   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -1.5050   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2902   -0.6169   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654   -0.1120   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3451   -1.6905   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
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  4  9  1  0  0  0  0
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  4 35  1  0  0  0  0
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  5 40  1  0  0  0  0
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 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17602

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCNC(=O)C1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)

> <INCHI_KEY>
KEECCEWTUVWFCV-UHFFFAOYSA-N

> <FORMULA>
C15H23N3O2

> <MOLECULAR_WEIGHT>
277.368

> <EXACT_MASS>
277.179026993

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9910511623489648

> <JCHEM_AVERAGE_POLARIZABILITY>
32.181561567282756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(diethylamino)ethyl]-4-acetamidobenzamide

> <JCHEM_LOGP>
1.0175329749999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.259093532153722

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.733226944797881

> <JCHEM_PKA_STRONGEST_BASIC>
9.044338321314282

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
82.41240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$