4357
  -OEChem-10051719473D

 34 35  0     0  0  0  0  0  0999 V2000
    6.7060    0.1362    0.3027 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.6954   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -0.0771   -0.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -0.5232   -0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.7165   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -0.0001   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948    1.0782    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -1.2002   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073   -0.1238    1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649   -0.8132    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.4836   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -0.3739   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -1.5037   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.8988   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -1.3568    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    1.0456    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -0.0822    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    1.6482   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.3312   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    0.7093   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    1.8503    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    1.5107    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -1.9929   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4258   -1.6192   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567    0.2044    2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -0.8420    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237   -0.1425    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328   -1.7070    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.0854   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -1.4820   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -2.5009   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    1.8182   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -2.2489    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    2.0476    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02029

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
IC1=CC=C(NC(=O)NC2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)

> <INCHI_KEY>
AQTBUVAFYDVTFD-UHFFFAOYSA-N

> <FORMULA>
C13H17IN2O

> <MOLECULAR_WEIGHT>
344.1914

> <EXACT_MASS>
344.038556596

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.09440194464687e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
30.611427963225243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclohexyl-1-(4-iodophenyl)urea

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.829301725333334

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50892084873115

> <JCHEM_PKA_STRONGEST_BASIC>
-2.446000586425966

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
78.87110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$