16739331
  -OEChem-10051721133D

 54 56  0     1  0  0  0  0  0999 V2000
    2.0200   -0.5701    1.7685 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819    0.6560   -1.2949 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061   -0.5973    1.1135 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    1.0245    1.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -1.9900    1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    0.9700   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    0.1569    0.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    3.1262   -1.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    1.0841   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567    1.7845   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    1.3531   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448    1.0357    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    0.9008    1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.3077   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    1.3741    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    2.1225   -0.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5527    0.7237   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -1.2273    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    0.3692   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -1.8390   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -0.2665    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    0.6851   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -2.0447    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -2.2076   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.3569   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -0.5946    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -2.6253   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -2.7885   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   -0.2829    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.9973   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    0.0076   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    1.4526   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    2.8122   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720    1.8559   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    0.8362   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    2.4264   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    0.0404    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430    1.5667    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    1.8859    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582    0.3585    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    2.1418   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    3.3298   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    2.3168    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    0.6126   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.0319   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    2.9852   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    4.0577   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    1.1799   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -1.7670    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -2.0543   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924   -1.0927    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -2.7924    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -3.0790   -3.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -3.4500   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
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  6  7  1  0  0  0  0
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 30 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08051

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC(=O)N1CCCCCN1C(=O)C1=CC=CC=C1)CC1=C(F)C=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1

> <INCHI_KEY>
XXRHRPGYYNOBHO-QGZVFWFLSA-N

> <FORMULA>
C22H24F3N3O2

> <MOLECULAR_WEIGHT>
419.4401

> <EXACT_MASS>
419.182061642

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9681930649710941

> <JCHEM_AVERAGE_POLARIZABILITY>
40.30782999929964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.346045099666666

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.48344014507309

> <JCHEM_POLAR_SURFACE_AREA>
66.64

> <JCHEM_REFRACTIVITY>
107.6838

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$