Mrv0541 02231216572D          

 49 56  0  0  1  0            999 V2000
   -3.4660   -0.8150    0.0000 C   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
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   -3.3490    0.9760    0.0000 C   0  0  0  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
   -5.5313    0.9319    0.0000 O   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
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   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6958    4.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    5.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  2  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4159   -3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4226   -4.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3490   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5923    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    2.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 32 31  1  6  0  0  0
 23 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 33  1  0  0  0  0
 20 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 24 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  CHG  2  23   1  27   1
M  END
> <DATABASE_ID>
DB03469

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5[N+]6=C(C=C7[N+]8=C(C=C1N2[Fe@]68N34)C(=O)[C@@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+4/p-2/t33-,34+;/m1./s1

> <INCHI_KEY>
InChIKey=LZXRDVBJJHBQJH-VBAOBBRWSA-L

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
72.64547980579086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
712.146785397

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C34H32FeN4O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,19R)-10,14-bis(2-carboxyethyl)-4,19-bis(carboxymethyl)-4,9,15,19-tetramethyl-5,20-dioxo-2λ⁵,22λ⁵,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2(6),3(24),7,9,11,13,15,17,21-nonaene-2,22-bis(ylium)

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-3.4961483829434927

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
712.484

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.965714627973482

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.534262076531097

> <JCHEM_PKA_STRONGEST_BASIC>
-8.828904019996271

> <JCHEM_POLAR_SURFACE_AREA>
200.95999999999995

> <JCHEM_REFRACTIVITY>
173.60320000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heme D

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03469

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heme D

$$$$