25023707
  -OEChem-10051720553D

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    3.1782   -1.2572    0.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1429   -0.0297   -0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -0.4905    1.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314   -0.6387   -1.2391 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4655   -1.0270    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4615   -0.7740    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8223   -1.8430   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07043

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=NC(N2CCN(CC2)C2=NC=CC=N2)=C2C=C(C(N)=O)C(N)=NC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)

> <INCHI_KEY>
CKLCIJCZOIDJQU-UHFFFAOYSA-N

> <FORMULA>
C20H25N9O

> <MOLECULAR_WEIGHT>
407.4722

> <EXACT_MASS>
407.218206467

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008171961548287599

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05172980807832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-2-tert-butyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.4511483656666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.643199637362235

> <JCHEM_PKA_STRONGEST_BASIC>
3.207362151848156

> <JCHEM_POLAR_SURFACE_AREA>
140.04

> <JCHEM_REFRACTIVITY>
118.53649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$