Mrv0541 02231216352D          

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    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0798   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -4.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -4.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7684   -0.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0457    1.4746    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7574   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02949

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2C=C3[C@@H](C(O)=C)C(C)=C4C=C5N6C(=CC7=C(CCC(O)=O)C(C)=C8C=C([C@@H]1C=C)N2[Fe@@]6(N34)N78)C(CCC(O)=O)=C5C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26;/h7,12-15,21,34,39H,1,6,8-11H2,2-5H3,(H,40,41)(H,42,43);/q-4;+4/b24-12-,28-13-,29-15-,31-14-;/t21-,34-;/m1./s1

> <INCHI_KEY>
JCECKEHNPXVLGS-SJHVGCKASA-N

> <FORMULA>
C34H34FeN4O5

> <MOLECULAR_WEIGHT>
634.503

> <EXACT_MASS>
634.187862351

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9851473292344647

> <JCHEM_AVERAGE_POLARIZABILITY>
70.71081872753882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,10S,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(1-hydroxyethenyl)-5,9,14,19-tetramethyl-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(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
-2.65201526831597

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8175844381236805

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.204469738221181

> <JCHEM_PKA_STRONGEST_BASIC>
10.128522430032852

> <JCHEM_POLAR_SURFACE_AREA>
109.48000000000002

> <JCHEM_REFRACTIVITY>
174.59320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02949

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01709

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Acetyl-Protoporphyrin Ix

$$$$