DVP
  Mrv0541 02241213352D          

 32 35  0  0  0  0            999 V2000
   -5.9113   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -0.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823    0.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -0.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    2.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    2.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203    2.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -0.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    0.6771    0.0000 N   0  0  0  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07689

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1CCN(CC1)C(=O)C1=CC=C(NCC2=NC3=C(N=C2)N=C(N)N=C3N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)

> <INCHI_KEY>
NYNAFINLHQEHKU-UHFFFAOYSA-N

> <FORMULA>
C21H24N8O3

> <MOLECULAR_WEIGHT>
436.4671

> <EXACT_MASS>
436.197136674

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011475702431601281

> <JCHEM_AVERAGE_POLARIZABILITY>
46.078642274587914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
0.11168447000000004

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.076586430507255

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.865534337102353

> <JCHEM_PKA_STRONGEST_BASIC>
2.3222173182821355

> <JCHEM_POLAR_SURFACE_AREA>
162.24

> <JCHEM_REFRACTIVITY>
121.6548

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07689

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE

$$$$