Mrv0541 02231215502D          

 54 59  0  0  1  0            999 V2000
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   -7.1189    5.4085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8198    4.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    4.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5262    3.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1437    3.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7114    3.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786    4.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103    5.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1289    5.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7774    5.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947    6.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768    7.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    7.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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M  END
> <DATABASE_ID>
DB01926

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1C[C@H](O)N[C@@H]2CCCCN(O[Fe@@]34O[C@@H](\C=C\CCCCCCC(O)=O)[N@](CCCC[C@H](NC(=O)[C@H]5COC(=N5)C5=CC=CC=C5O3)C(=O)O1)O4)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,30-31,37,42-43H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6+;/t24-,26+,27-,28?,30-,31-;/m0./s1

> <INCHI_KEY>
FHVPNAZTTVYYAS-USYALTDMSA-M

> <FORMULA>
C36H51FeN5O12

> <MOLECULAR_WEIGHT>
801.661

> <EXACT_MASS>
801.288364254

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.44861874434748583

> <JCHEM_AVERAGE_POLARIZABILITY>
79.01609164919508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E)-9-[(1R,12R,15S,18S,20S,22R,30S,31S)-20-hydroxy-18-methyl-13,16,37-trioxo-2,10,17,28,29,36-hexaoxa-14,21,27,31,38-pentaaza-1-ferrahexacyclo[13.13.7.1^{1,31}.1^{9,12}.1^{22,27}.0^{3,8}]octatriaconta-3,5,7,9(38)-tetraen-30-yl]non-8-enoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.3316533912946236

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.351303417386859

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.883045794787882

> <JCHEM_PKA_STRONGEST_BASIC>
7.079847918325465

> <JCHEM_POLAR_SURFACE_AREA>
207.01999999999995

> <JCHEM_REFRACTIVITY>
186.42589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01926

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00951

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxymycobactin S

$$$$