126941
  -OEChem-07102017183D

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    3.7291    0.6932   -0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0924    0.2330   -0.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3888   -0.9118    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    2.6776    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -2.2029    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.8117   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.0337    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.6911    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    2.1543   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    2.8791    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -0.1094   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.8323   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    2.5571    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9106   -3.2966    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.7122   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1834   -1.2067   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -1.2314    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -3.0753   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2059   -0.5609    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586   -1.1542    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -2.5956   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -1.9915    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5778    1.4582   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    2.7170    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00563

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(C)CC1=NC2=C(N)NC(=N)N=C2N=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

> <INCHI_KEY>
FBOZXECLQNJBKD-ZDUSSCGKSA-N

> <FORMULA>
C20H22N8O5

> <MOLECULAR_WEIGHT>
454.4393

> <EXACT_MASS>
454.171315854

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9654848932959705

> <JCHEM_AVERAGE_POLARIZABILITY>
45.42861602919311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-2.3464613416107674

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.802889058146695

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.947105183151996

> <JCHEM_PKA_STRONGEST_BASIC>
14.553405700348458

> <JCHEM_POLAR_SURFACE_AREA>
205.91999999999996

> <JCHEM_REFRACTIVITY>
137.57400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
0

$$$$