447815
  -OEChem-10051719493D

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   -1.8561    2.0088    1.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    2.2901   -0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -2.5819    0.4774 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9167   -1.0860   -1.7754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.4604   -1.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    1.4089    0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    0.8045    2.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786    2.0278   -2.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -2.6632    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -1.8097    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257   -0.9765    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -1.3563    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -0.2013    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -1.8272   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -3.8141   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896   -0.2765   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -0.9689    2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -0.2633    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -1.2096   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.6599    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165    0.0117   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    0.9580    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    1.0957    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    1.2616   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    0.5493   -2.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    2.8673    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    2.4980    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -3.6908    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -2.4495    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -2.4623   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -3.8728   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -3.8821    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -4.7003    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -0.0863    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -1.8409    2.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -1.0680    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -0.3371    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -2.0293   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.3568    2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    1.0504    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807    1.5394   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521    0.6053   -3.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -0.1755   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    3.3255    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02104

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(OC)=C1OC)N(C)CC1=C(C)C2=C(N)N=C(N)N=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)

> <INCHI_KEY>
PEGMMEYCSOZKIT-UHFFFAOYSA-N

> <FORMULA>
C19H24N6O3

> <MOLECULAR_WEIGHT>
384.4323

> <EXACT_MASS>
384.190988664

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007578148925683204

> <JCHEM_AVERAGE_POLARIZABILITY>
41.40205575204763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.020710878

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.059938116113926

> <JCHEM_PKA_STRONGEST_BASIC>
2.804751364927798

> <JCHEM_POLAR_SURFACE_AREA>
121.64

> <JCHEM_REFRACTIVITY>
111.3487

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$