146662729
  -OEChem-11142215503D

 60 63  0     1  0  0  0  0  0999 V2000
    4.6937   -1.8246   -1.2275 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    5.1248    0.5785 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912    3.2828    1.0797 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    3.8486   -1.0040 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -1.5019   -2.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788   -1.9304   -1.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    1.1383    0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    1.0740   -0.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    3.0941    0.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    0.0823   -1.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -2.9906    2.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -2.8494   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109   -2.6092    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.2530   -0.3439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7354   -1.1437    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581   -0.5172   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495   -4.2840   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4772   -2.7146    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    1.7976    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.9740   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -0.3557   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    0.1928    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.7475   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -1.1868   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    3.0766    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    0.8864   -1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -1.4647    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -0.1015    1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    3.7055    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -0.9313    2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -3.6093   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356   -1.2666   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    3.8163    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -2.3072    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -2.9235   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -3.2280    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668   -0.4819   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -0.8535    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -1.0286    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758   -0.1798   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710    0.0766   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7485   -2.0636   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -4.4373   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -5.0216    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5607   -4.5083   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4587   -1.7278    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797   -3.4512    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4981   -2.8878    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916    1.6632    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -0.1538   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.3217   -2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    0.3067    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    4.7496    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -1.1515    3.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -4.0351   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -4.0503   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -3.9141   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.6298   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391   -1.6223    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705   -0.1733   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB17099

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CC[C@@H](CN1)NC1=NC=C(C(=N1)C1=CNC2=C1C=CC(C#N)=C2P(C)(C)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/t14-/m0/s1

> <INCHI_KEY>
JDJOUBVVSQDIRC-AWEZNQCLSA-N

> <FORMULA>
C23H26F3N6OP

> <MOLECULAR_WEIGHT>
490.471

> <EXACT_MASS>
490.185780968

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9889202496651976

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84453439306689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(dimethylphosphoryl)-3-(2-{[(3S)-6,6-dimethylpiperidin-3-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)-1H-indole-6-carbonitrile

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.111899999999999

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.53389021053607

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.28133560646338

> <JCHEM_PKA_STRONGEST_BASIC>
9.579050727989118

> <JCHEM_POLAR_SURFACE_AREA>
106.48999999999998

> <JCHEM_REFRACTIVITY>
127.02010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(dimethylphosphoryl)-3-(2-{[(3S)-6,6-dimethylpiperidin-3-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)-1H-indole-6-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$