60919
  -OEChem-10051719343D

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    3.1634   -0.9203    1.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    1.0074    2.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8612    0.6943   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    0.0524   -2.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -0.4894    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -2.3541   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -0.9591   -2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    1.4069    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -1.9131   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -0.1482    2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -1.9574   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1228    2.7127    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -1.0998    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -1.5486   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.0596    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -0.6766    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -0.6260    3.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    0.6483    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -1.6290    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169    1.0182    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535   -1.2590    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    1.6623   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3490    0.0646    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.8333   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    1.8294   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -0.4800   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.4287   -3.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -2.8556    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -3.1235   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -2.3110   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4510    3.1664    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    2.5706   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436    3.4215    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01349

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)

> <INCHI_KEY>
ADXGNEYLLLSOAR-UHFFFAOYSA-N

> <FORMULA>
C23H21N7O

> <MOLECULAR_WEIGHT>
411.4591

> <EXACT_MASS>
411.180758329

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9333587734992259

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33635263675731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.177880046

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.849417267409859

> <JCHEM_PKA_STRONGEST_BASIC>
2.7896851834293765

> <JCHEM_POLAR_SURFACE_AREA>
100.55

> <JCHEM_REFRACTIVITY>
130.6065

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$