Mrv1652306242023492D          

 15 15  0  0  0  0            999 V2000
 9999.288710000.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003310000.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.717710000.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.433110000.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7789 9999.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.146410000.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.452710000.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.861810000.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.577210000.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8618 9999.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.902110000.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.234710000.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4896 9999.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3146 9999.6814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.569510000.4660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  1  1  6  0  0  0
 14  5  1  6  0  0  0
 12  7  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00075

> <DATABASE_NAME>
YMDB

> <SMILES>
C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1

> <INCHI_KEY>
AUTOLBMXDDTRRT-JGVFFNPUSA-N

> <FORMULA>
C10H18N2O3

> <MOLECULAR_WEIGHT>
214.2615

> <EXACT_MASS>
214.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.15226202416082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.7256986656666673

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.825802330845217

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.634655499494166

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7681297551220103

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
54.398

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S)-dethiobiotin

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00075

> <GENERIC_NAME>
Dethiobiotin

> <SYNONYMS>
Desthiobiotin

$$$$