448991
  -OEChem-10051721203D

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    1.8835   -3.5873   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8300    1.0599    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4148    1.3017    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4227    1.1994   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.7157   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972    0.5998    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    2.6185   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    0.3862    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.4050   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.2887   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    1.1067   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5114   -2.0035   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6636    3.4829   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8659    1.0299    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4003    0.8265    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02733

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC=C(C(O)=O)C(Cl)=C2)=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1

> <INCHI_KEY>
ZKDXRFMOHZVXSG-HNNXBMFYSA-N

> <FORMULA>
C20H25ClN6O3

> <MOLECULAR_WEIGHT>
432.904

> <EXACT_MASS>
432.167666403

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9963044470882434

> <JCHEM_AVERAGE_POLARIZABILITY>
45.378895764009854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-4-[(2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]benzoic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.081710089316554

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.028128187880723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.938749763203834

> <JCHEM_PKA_STRONGEST_BASIC>
3.320759333397334

> <JCHEM_POLAR_SURFACE_AREA>
125.19000000000001

> <JCHEM_REFRACTIVITY>
116.35669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$