Mrv0541 05041405102D          

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    4.7186   -2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.1123    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
    7.1124    0.2845    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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    3.6638    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1581   -4.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02199

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5N6C(=CC7=C(C=C)C(C=C)=C8C=C1N2[Fe]6(N34)N78)C(C=C)=C5C=C

> <INCHI_IDENTIFIER>
InChI=1S/C36H32N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H,41,42)(H,43,44);/q-4;+4/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-;

> <INCHI_KEY>
QAAYYMOFLAXZMF-ZSQORRHCSA-N

> <FORMULA>
C36H32FeN4O4

> <MOLECULAR_WEIGHT>
640.509

> <EXACT_MASS>
640.177297665

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9985771969977655

> <JCHEM_AVERAGE_POLARIZABILITY>
72.04459066981687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-9,10,14,15-tetraethenyl-5,19-dimethyl-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-3,5,7,9,11,13,15,17,19,21(24)-decaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
9.025599999999999

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.278563787726539

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.67609329343359

> <JCHEM_POLAR_SURFACE_AREA>
94.32

> <JCHEM_REFRACTIVITY>
179.05960000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02199

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-Dedimethyl-1,3-Divinyl Heme

$$$$