3D structure for PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] (DB04761)

5289111
  -OEChem-10051720413D

42 44  0     0  0  0  0  0  0999 V2000
    2.3427   -1.5159    0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -1.5410   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    0.5422    1.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    0.5136   -1.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    1.7258    0.4217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    1.7207   -0.4482 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    0.7573   -0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3460    0.7756    0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    0.0322    1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159   -0.0025   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827   -0.1567    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967   -0.1698   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    0.3922    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    0.3722   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -0.2885    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854   -0.2985   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.3603    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632   -1.3623   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -1.3609    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425    0.8629    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418    0.8605   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -1.5093   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -1.4866    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    2.3247   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026   -0.4291   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936   -0.3987    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    0.7452    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411   -0.9121    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    0.6988   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -0.9584   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    1.5498    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    1.5228   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.4424    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -2.1953    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -2.1986   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    1.8277    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250    1.8147   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687   -2.4402   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -2.4070    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    3.4077   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1404   -0.4928   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258   -0.4457    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 13  2  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  2  0  0  0  0
  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 21  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 19  1  0  0  0  0
 12 21  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 23  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04761

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NHPBWKYFMTXWAA-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] (DB04761)

Structure for PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] (DB04761)