11488110
  -OEChem-10051722483D

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    1.6615    4.6855   -0.4548 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    3.7112    1.3241 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    3.5897    0.8902 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.7090    2.4758 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -0.8586   -2.1750 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -1.5221    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.1832    0.4222 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -0.0520   -0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -2.4109   -0.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    0.9821    0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639   -0.9460   -0.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1820    0.8358    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    2.3129   -0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2780   -0.0333    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -1.1959    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -1.2808    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    3.5876    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835    2.1494   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -1.2213   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461   -2.4033   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.5365    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -1.1053   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -0.3718    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136   -1.4411    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550   -0.7392   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -1.6168    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -1.1854   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490    0.4822   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    0.3888   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0240    1.6797   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    2.4017   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    1.1240    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    2.0053   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    1.2905   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    3.0340   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858   -1.2897    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374    0.1597    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2450    0.1933   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -1.8168    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6373    0.9530   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 18  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12533

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCCOC1=CC(F)=C(C(F)=C1)C1=C(N[C@@H](C)C(F)(F)F)N2N=CN=C2N=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
ZUZPCOQWSYNWLU-VIFPVBQESA-N

> <FORMULA>
C18H18ClF5N6O

> <MOLECULAR_WEIGHT>
464.83

> <EXACT_MASS>
464.1150777

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74950724807736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-6-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.4410291363333325

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.676668243644027

> <JCHEM_PKA_STRONGEST_BASIC>
10.103270344554172

> <JCHEM_POLAR_SURFACE_AREA>
76.37

> <JCHEM_REFRACTIVITY>
118.40899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-6-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

$$$$