Mrv0541 02231216062D          

 33 36  0  0  1  0            999 V2000
    0.2954   -5.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -4.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -4.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -3.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -3.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -3.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -3.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -2.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -1.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0850   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -2.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -2.5315    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5531   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8399   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2689   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9833    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2689   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  6 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02301

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(N1)N=C[C@@H]1CN(CN21)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1

> <INCHI_KEY>
BHJAPJNOACHPNI-CHWSQXEVSA-N

> <FORMULA>
C20H21N7O6

> <MOLECULAR_WEIGHT>
455.424

> <EXACT_MASS>
455.155331439

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.983655283290987

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85962043725188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({4-[(6aS)-3-amino-1-oxo-1H,4H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.8428498273530294

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.097727002834997

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.368802415745612

> <JCHEM_PKA_STRONGEST_BASIC>
5.210633988699705

> <JCHEM_POLAR_SURFACE_AREA>
190.01999999999995

> <JCHEM_REFRACTIVITY>
123.22029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02301

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03070

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,10-Methylene-6-Hydrofolic Acid

$$$$