4369485
  -OEChem-10051721223D

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    2.4924    3.8506    0.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    3.0075    1.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -1.9779    0.9452 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3889   -0.9329   -1.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3204    2.7279   -0.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    3.8421    0.7283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -2.9225    0.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4342   -2.8685   -1.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2080   -2.5349    2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -3.8862    2.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6935   -2.2257   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.6290   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3964    0.0063   -2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -0.6768   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.5304    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.7871   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    0.4315   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    1.6386    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    1.5892    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    1.9867   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.2891   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    2.7456    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    2.6668    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.9975    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    2.1856    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    4.0601    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -2.6238    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -3.8469   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8742   -4.9515    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1945   -0.5385   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -3.4615    4.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08546

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C[N@]2[C@@]([H])(C1)[C@]1([H])C(=O)N(CC3=CC=C4OCOC4=C3)C(=O)[C@]1([H])[C@]2([H])C1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1

> <INCHI_KEY>
CETLUACQMGBMFH-ZALSBGIRSA-N

> <FORMULA>
C24H24N4O5

> <MOLECULAR_WEIGHT>
448.4712

> <EXACT_MASS>
448.174669898

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9925904551510318

> <JCHEM_AVERAGE_POLARIZABILITY>
45.366419792049314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3aS,4R,7R,8aS,8bR)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-7-hydroxy-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.3522405213333342

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.943263891338347

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.831536056986527

> <JCHEM_PKA_STRONGEST_BASIC>
11.48228933212545

> <JCHEM_POLAR_SURFACE_AREA>
129.18000000000004

> <JCHEM_REFRACTIVITY>
128.2059

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$