116
  Mrv1902 03261919322D          

 35 38  0  0  1  0            999 V2000
    0.8718   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.2036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9860   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    3.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -1.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    1.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    2.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -0.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -2.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -0.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -2.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    1.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -3.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -3.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    0.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  2  0  0  0  0
 25 20  1  0  0  0  0
 26  8  1  0  0  0  0
 26  9  1  0  0  0  0
 26 11  1  0  0  0  0
 27  9  1  0  0  0  0
 12 27  1  0  0  0  0
 27 15  1  0  0  0  0
 28 14  2  0  0  0  0
 29 14  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  2  0  0  0  0
 33 19  1  0  0  0  0
 12 34  1  1  0  0  0
 35 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02316

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N1CN2C3=C(NC[C@]2([H])C1)NC(=N)N=C3O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O6/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/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13?/m1/s1

> <INCHI_KEY>
QYNUQALWYRSVHF-PZORYLMUSA-N

> <FORMULA>
C20H23N7O6

> <MOLECULAR_WEIGHT>
457.4399

> <EXACT_MASS>
457.170981503

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.121777568754574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-3.6267995505373216

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.94177467412154

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8489243064698853

> <JCHEM_PKA_STRONGEST_BASIC>
20.70658179137058

> <JCHEM_POLAR_SURFACE_AREA>
190.67999999999998

> <JCHEM_REFRACTIVITY>
134.77110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[(6aR)-1-hydroxy-3-imino-4H,5H,6H,6aH,7H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02316

> <NAME>
5,10-methylene tetrahydrofolate (THF)

$$$$