4614
  -OEChem-10051719273D

 37 39  0     0  0  0  0  0  0999 V2000
    1.1008   -0.8497   -0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    0.1563    1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584    0.2506   -0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.4043   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -0.5331   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    0.8320   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    0.3634   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.3385   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -1.6435   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    1.5810   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    0.3234    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -1.5252   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -2.8542    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    1.9398    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.9490   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123   -2.6048   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -3.9338    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    2.6670    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    2.6763   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    0.2364    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -3.8092    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    3.0353    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    1.2158   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -0.5373   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    1.2361    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -0.5417    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -0.6246   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -2.9778    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    1.6605    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    1.6789   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494   -2.5109   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -4.8712    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741    2.9463    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    2.9631   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -4.6502    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734    3.6015    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    0.1074    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 20  1  0  0  0  0
  2 37  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00991

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)

> <INCHI_KEY>
OFPXSFXSNFPTHF-UHFFFAOYSA-N

> <FORMULA>
C18H15NO3

> <MOLECULAR_WEIGHT>
293.3166

> <EXACT_MASS>
293.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9910865133072911

> <JCHEM_AVERAGE_POLARIZABILITY>
31.687704647129472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.463366851666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9539368664156385

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5865251770999926

> <JCHEM_POLAR_SURFACE_AREA>
63.330000000000005

> <JCHEM_REFRACTIVITY>
81.87930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$