Mrv1909 12091921082D          

 34 36  0  0  0  0            999 V2000
   -3.9295   -2.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3584    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -2.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  2  0  0  0  0
 30  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  2  0  0  0  0
 28  6  1  0  0  0  0
  8  9  1  1  0  0  0
  9 32  1  0  0  0  0
 32 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 20 18  1  1  0  0  0
 26 19  2  0  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7  8  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02800

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N(CO)[C@@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1

> <INCHI_KEY>
IIEPLRAFVCMHQF-STQMWFEESA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.4393

> <EXACT_MASS>
473.165896125

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.419912753050205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-3,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.1265177357475475

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.305847383394614

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6835586638446354

> <JCHEM_PKA_STRONGEST_BASIC>
3.5216141786292336

> <JCHEM_POLAR_SURFACE_AREA>
219.04

> <JCHEM_REFRACTIVITY>
127.44679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02800

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03049

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-hydroxymethyl-5,6-dihydrofolic acid

$$$$