Mrv0541 05031419582D          

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    6.8698    3.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8671    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186   -2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1124    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1213    0.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1602   -5.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
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 13 11  2  0  0  0  0
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 17 15  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
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 25 13  1  0  0  0  0
 26  7  1  0  0  0  0
 26 24  1  0  0  0  0
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 46 36  1  0  0  0  0
 47 36  2  0  0  0  0
 48 37  1  0  0  0  0
 49 37  2  0  0  0  0
M  CHG  1  41   2
M  END
> <DATABASE_ID>
DB02468

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1C(C=C)C2=CC3=C(C)C(CCC(O)=O)=C4C=C5N6C(=CC7=C(C)C(C=C)=C8N7[Fe++]6(N34)N2C1=C8C1=CC=CC=C1)C(C)=C5CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H,45,46)(H,47,48);/q-4;+6/b30-18-,33-19-,34-20-,39-38-;

> <INCHI_KEY>
ULDWFUFUNJMSCJ-ZXHVEAKLSA-N

> <FORMULA>
C40H38FeN4O4

> <MOLECULAR_WEIGHT>
694.599

> <EXACT_MASS>
694.224247857

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011339790321787113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.93410291151693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,9-bis(2-carboxyethyl)-15,20-diethenyl-4,10,14,19-tetramethyl-17-phenyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3,5,7,9,11,13,15,17,21(24)-nonaene-1,1-bis(ylium)

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
8.6393

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.163366393864092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.559323961913707

> <JCHEM_POLAR_SURFACE_AREA>
94.32

> <JCHEM_REFRACTIVITY>
194.5904000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02468

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00073

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
12-Phenylheme

$$$$