158376
  -OEChem-10051719473D

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    5.6730   -0.5607    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8487    1.9482   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599   -1.8362    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1213    3.1495    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    1.4636   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.0097    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.6939   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    2.9106    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    1.2247   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9210   -0.9353   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907   -2.3551    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389   -2.5121   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02026

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(C)CC1=COC2=NC(N)=NC(N)=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1

> <INCHI_KEY>
WXINNGCGSCFUCR-ZDUSSCGKSA-N

> <FORMULA>
C20H22N6O6

> <MOLECULAR_WEIGHT>
442.4253

> <EXACT_MASS>
442.160082466

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.983432847475497

> <JCHEM_AVERAGE_POLARIZABILITY>
44.43983378549897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({4-[({2,4-diaminofuro[2,3-d]pyrimidin-5-yl}methyl)(methyl)amino]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-1.05779412984391

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.086269864613639

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4651955239412047

> <JCHEM_PKA_STRONGEST_BASIC>
5.210383168055247

> <JCHEM_POLAR_SURFACE_AREA>
197.89999999999998

> <JCHEM_REFRACTIVITY>
115.56149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$