Mrv0541 05041402562D          

 30 31  0  0  0  0            999 V2000
   -3.5325    2.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    4.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805    0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    4.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    3.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    3.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    5.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    2.4314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    2.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    6.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    6.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -1.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -0.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -0.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    4.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04517

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CC(O)=O)C(CCC(O)=O)=C(CC2=C(CC(O)=O)C(CCC(O)=O)=CN2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)

> <INCHI_KEY>
LCAXMKQKEYTFDM-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O8

> <MOLECULAR_WEIGHT>
420.4132

> <EXACT_MASS>
420.153265754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9884136575389313

> <JCHEM_AVERAGE_POLARIZABILITY>
42.103972073642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.3198931999999988

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.139173676883499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.681876861417117

> <JCHEM_POLAR_SURFACE_AREA>
180.77999999999997

> <JCHEM_REFRACTIVITY>
104.91429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04517

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01256

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dipyrromethane Cofactor

$$$$