Mrv0541 02231217222D          

 53 58  0  0  1  0            999 V2000
   -2.2669    2.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    3.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    3.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    3.5491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0713    3.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    3.2936    0.0000 Fe  0  0  2  0  0  0  0  0  0  0  0  0
    5.2536    2.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    2.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.8508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8257    0.2633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582   -0.1241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1115   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073   -0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    0.2961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1041    0.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7892    0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    2.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    5.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    4.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    5.3656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1903    6.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    6.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    5.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    4.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358    4.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    4.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  6  0  0  0
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 14 36  1  0  0  0  0
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 45 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04043

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCCC\C=C/[C@@H]1O[Fe@]23ON1CCCC[C@@H](NC(=O)[C@@H]1CO[C@H](N1)C1=CC=CC=C1O2)C(=O)OCCC(=O)N[C@@H]1CCCCN(O3)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50N5O12.Fe/c41-28-16-8-7-13-24(28)33-38-27(23-52-33)32(46)37-26(35(48)51-22-19-29(42)36-25-14-9-12-21-40(50)34(25)47)15-10-11-20-39(49)30(43)17-5-3-1-2-4-6-18-31(44)45;/h5,7-8,13,16-17,25-27,30,33,38,41H,1-4,6,9-12,14-15,18-23H2,(H,36,42)(H,37,46)(H,44,45);/q-3;+4/p-1/b17-5-;/t25-,26-,27+,30+,33+;/m1./s1

> <INCHI_KEY>
GJJULHJRORAZCG-QMDLAEJKSA-M

> <FORMULA>
C35H49FeN5O12

> <MOLECULAR_WEIGHT>
787.635

> <EXACT_MASS>
787.27271419

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9269084274317386

> <JCHEM_AVERAGE_POLARIZABILITY>
77.92227825352947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z)-9-[(1S,9S,12S,15R,22R,30S)-13,16,20,37-tetraoxo-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-trien-30-yl]non-8-enoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3663585087241117

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.285436404990394

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.836570561903925

> <JCHEM_PKA_STRONGEST_BASIC>
5.8555623648469695

> <JCHEM_POLAR_SURFACE_AREA>
203.52999999999997

> <JCHEM_REFRACTIVITY>
181.08500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04043

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00952

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxymycobactin T

$$$$