PB5
  Mrv0541 02231217532D          

 26 28  0  0  0  0            999 V2000
   -0.2582    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    0.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    4.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -3.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -4.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -3.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -0.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -1.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    1.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6872    3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    4.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    4.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -4.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    1.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
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  8 18  1  0  0  0  0
  8 25  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04761

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NCC1=CC=CN=C1)C1=CC(=NC=N1)C(=O)NCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)

> <INCHI_KEY>
NHPBWKYFMTXWAA-UHFFFAOYSA-N

> <FORMULA>
C18H16N6O2

> <MOLECULAR_WEIGHT>
348.3586

> <EXACT_MASS>
348.133473786

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.016189128050555307

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04076402817182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4,N6-bis[(pyridin-3-yl)methyl]pyrimidine-4,6-dicarboxamide

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.01632979199999976

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.031334502961606

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.027673276888784

> <JCHEM_PKA_STRONGEST_BASIC>
5.117142266953522

> <JCHEM_POLAR_SURFACE_AREA>
109.75999999999999

> <JCHEM_REFRACTIVITY>
94.83989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]

$$$$