Mrv0541 02241222022D          

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M  CHG  1  30   2
M  RAD  2  29   2  35   2
M  END
> <DATABASE_ID>
YMDB00041

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5C(C=C)=C(C)C6=[N]5[Fe++]5(N2C1=CC1=[N]5C(=C6)C(C=C)=C1C)N34

> <INCHI_IDENTIFIER>
InChI=1S/C34H32N4O4.Fe/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-2;+4

> <INCHI_KEY>
RJNYXPJELPLPLJ-UHFFFAOYSA-N

> <FORMULA>
C34H32FeN4O4

> <MOLECULAR_WEIGHT>
616.487

> <EXACT_MASS>
616.177297665

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
69.91870062807914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
2.00

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
121.19

> <JCHEM_REFRACTIVITY>
176.18550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00041

> <GENERIC_NAME>
Heme

> <SYNONYMS>
(protoporphyrinato)iron; Ferroheme; Ferroheme b; Ferroprotoheme; Ferroprotoporphyrin; Ferroprotoporphyrin IX; Ferrous protoheme; Ferrous protoheme IX; Haem; Hem; Heme; Iron protoporphyrin; Iron protoporphyrin IX; Iron(II) protoporphyrin IX; Protoferroheme; Protohaem; Protoheme; Protoheme IX; Reduced hematin

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