6037
  -OEChem-10051719083D

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    7.4689   -3.5749   -0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2238    0.9915   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7672   -0.5139   -1.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    1.1265   -0.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8998   -0.1291    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -1.3355   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.0998    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.8124    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    1.6850   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.2734    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -0.4032    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.4195    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.9359   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    0.1500    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    0.6664   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.6520    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -2.5519   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    0.1140    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680   -1.1359   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -1.9028    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554    1.2310    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5271   -0.2112   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5545   -0.4325    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7378   -1.6277   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768   -1.0655   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    0.5365   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1646   -1.3173    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    0.3140    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    1.2692   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00158

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

> <INCHI_KEY>
OVBPIULPVIDEAO-LBPRGKRZSA-N

> <FORMULA>
C19H19N7O6

> <MOLECULAR_WEIGHT>
441.3975

> <EXACT_MASS>
441.139681375

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9987826394531354

> <JCHEM_AVERAGE_POLARIZABILITY>
42.056565993428265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.6870797884479357

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.173673753219039

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.375691267868892

> <JCHEM_PKA_STRONGEST_BASIC>
2.1245702217191123

> <JCHEM_POLAR_SURFACE_AREA>
208.99000000000004

> <JCHEM_REFRACTIVITY>
111.01120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$