6420119
  -OEChem-10051721173D

 36 36  0     0  0  0  0  0  0999 V2000
   -0.3116    2.0133    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -2.2677   -0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -0.8097    1.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    0.7099   -0.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    1.3229   -0.8246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    0.6265    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    0.5488   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.5569    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -0.8003   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -1.9042    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -1.9614   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    1.4051    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    1.9547   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    1.0491    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -0.2343   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -1.0956    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    1.5484    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.3508   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    0.7094    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -0.4623    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.5383    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943   -0.8330   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.9141   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -2.0840    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -2.7084    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -2.9115   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430   -1.9358    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.1807   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    0.7912   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.8736   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    2.2356   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    1.6179    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    0.7836    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -0.8363   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    0.0205   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574   -2.8360   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08257

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)

> <INCHI_KEY>
WSVFRGGLURJIMG-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O3

> <MOLECULAR_WEIGHT>
228.2881

> <EXACT_MASS>
228.147392516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979207359211589

> <JCHEM_AVERAGE_POLARIZABILITY>
25.22938142021816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(cyclohexylcarbamoyl)amino]butanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.8864460509999996

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.203007105255494

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.318813796032799

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6166221490133207

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
59.489200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$