Mrv0541 05041402002D          

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M  END
> <DATABASE_ID>
DB02110

> <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)=C8C=C1N2[Co]6(N34)N78)C(C)=C5C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H32N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
LUAOCUVKTZELFQ-RGGAHWMASA-N

> <FORMULA>
C34H32CoN4O4

> <MOLECULAR_WEIGHT>
619.5755

> <EXACT_MASS>
619.175555726

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998490280067176

> <JCHEM_AVERAGE_POLARIZABILITY>
68.254306321352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
7.366999999999999

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.297519983415142

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6947982521975753

> <JCHEM_POLAR_SURFACE_AREA>
94.32

> <JCHEM_REFRACTIVITY>
169.76940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02110

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00984

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Protoporphyrin Ix Containing Co

$$$$