118253852
  -OEChem-03072019463D

 55 58  0     1  0  0  0  0  0999 V2000
    2.4029   -2.2273   -0.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -0.0472   -1.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5341   -0.1153   -0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2262   -2.2354    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.2895    0.7936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    0.8280    0.2668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -1.5722    0.4234 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    3.1114    0.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -1.5333    0.0219 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7980   -2.1527   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -4.5174   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206   -4.5550    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -3.5311   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -0.1872   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    2.2201   -0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7470    3.0649    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.5950    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    1.7266    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    1.2764   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -0.3936    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    3.1131   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    1.6429    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.6789   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    1.2087    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -0.0217    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    0.4636   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    2.1544   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    1.7486   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    2.7189    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3254   -1.4084    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275   -2.7643    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.4328    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295   -2.4350   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -1.4172    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -4.2817   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -5.5267   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -5.2012    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327   -5.0557   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -3.5161    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -3.8272   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -3.0788    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    2.3031   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    3.0547    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    4.1191    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    0.5929    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    3.8484   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    1.2376    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    3.0864   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    0.4891    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -0.7399    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832    3.1788   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.4236   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -2.5324    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -3.1217    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865   -3.5456    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 41  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 45  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 29  3  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15638

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)OC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1

> <INCHI_KEY>
AEXFXNFMSAAELR-RXVVDRJESA-N

> <FORMULA>
C23H24N4O4

> <MOLECULAR_WEIGHT>
420.469

> <EXACT_MASS>
420.179755269

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9894226686622546

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26982081825632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.3859488819999994

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.638390429183499

> <JCHEM_PKA_STRONGEST_BASIC>
8.971964583617746

> <JCHEM_POLAR_SURFACE_AREA>
103.69

> <JCHEM_REFRACTIVITY>
113.81719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-fluoro-3-[2-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl}methyl)-2H-phthalazin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$