3081361
  -OEChem-10051720463D

 54 57  0     0  0  0  0  0  0999 V2000
   -9.0315    1.2192    0.4490 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    2.2244   -1.8406 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.6845    1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    1.6713    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356    1.1999   -0.8693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -3.1978   -0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    0.2364   -0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -2.1017   -0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -0.4618    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325    1.0415    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -1.0232   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757    1.7717    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -0.2249   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -1.1981    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964    1.9407   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.7084    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    0.4714    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -1.9331    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -2.0105    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -0.8122   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    0.4233    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -0.9300   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996   -3.1790   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    2.1247    2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589    0.4646   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224    1.4697   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -0.3137    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4835    1.6943   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5301   -0.0892    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1874    0.9149    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -0.5934    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    1.4774    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.2141   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -1.0016   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -2.0734   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    2.8280   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694    1.7297    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -0.3659    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3688   -0.6337   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -2.2687    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -1.0753   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958    1.5470   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1773    1.8920    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    2.9943   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -2.8507    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    1.3586    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    0.9924   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -4.1384   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    1.4191    2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    2.2576    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    3.0899    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   -1.0929    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9802    2.4806   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0635   -0.7033    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05294

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)

> <INCHI_KEY>
UHTHHESEBZOYNR-UHFFFAOYSA-N

> <FORMULA>
C22H24BrFN4O2

> <MOLECULAR_WEIGHT>
475.354

> <EXACT_MASS>
474.106666884

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9956135385021575

> <JCHEM_AVERAGE_POLARIZABILITY>
47.1004352242433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.542964749666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.349445865195296

> <JCHEM_PKA_STRONGEST_BASIC>
9.127850957978985

> <JCHEM_POLAR_SURFACE_AREA>
59.510000000000005

> <JCHEM_REFRACTIVITY>
118.63489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$