Mrv0541 02231217482D          

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    5.7987   -3.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0362   -2.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612   -2.3984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2737   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612   -0.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737   -3.1128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0987   -3.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612   -3.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2737   -4.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -3.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6237   -4.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -5.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6237   -5.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -1.6839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6237   -1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2695   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  1  0  0  0
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M  END
> <DATABASE_ID>
DB04628

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1

> <INCHI_KEY>
MDWNFWDBQGOKNZ-XYUDZHFQSA-N

> <FORMULA>
C25H42N4O14

> <MOLECULAR_WEIGHT>
622.6194

> <EXACT_MASS>
622.269752072

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.39304107493272333

> <JCHEM_AVERAGE_POLARIZABILITY>
61.51365307311323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5S,6R)-2-{[(3aR,4R,5R,6S,6aS)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-5.849217625

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.272379852411767

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.806896219604834

> <JCHEM_PKA_STRONGEST_BASIC>
6.811319444940496

> <JCHEM_POLAR_SURFACE_AREA>
261.56

> <JCHEM_REFRACTIVITY>
138.7099

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04628

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allosamidin

$$$$