Mrv0541 05041402432D          

 49 56  0  0  1  0            999 V2000
    1.0448    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -3.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -3.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -4.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386    1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -2.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849   -2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -4.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6568   -1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -0.5573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6947    1.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3607    0.1435    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -1.5732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    2.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188   -0.0582    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -4.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -5.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4911   -1.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543   -2.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -1.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -1.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    0.6948    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7323    0.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  2  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21 10  2  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23  9  1  0  0  0  0
 24 12  1  0  0  0  0
 25 11  2  0  0  0  0
 26 12  2  0  0  0  0
 27  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33  3  1  1  0  0  0
 33 13  1  6  0  0  0
 33 25  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  6  0  0  0
 34 14  1  1  0  0  0
 34 26  1  0  0  0  0
 34 31  1  0  0  0  0
 36 19  1  0  0  0  0
 36 21  1  0  0  0  0
 36 35  1  0  0  0  0
 37 20  1  0  0  0  0
 37 22  1  0  0  0  0
 37 35  1  0  0  0  0
 38 23  1  0  0  0  0
 38 26  1  0  0  0  0
 38 35  1  0  0  0  0
 39 24  2  0  0  0  0
 39 25  1  0  0  0  0
 39 35  1  0  0  0  0
 40 27  1  0  0  0  0
 41 27  2  0  0  0  0
 42 28  1  0  0  0  0
 43 28  2  0  0  0  0
 44 29  1  0  0  0  0
 45 29  2  0  0  0  0
 46 30  1  0  0  0  0
 47 30  2  0  0  0  0
 48 31  1  0  0  0  0
 49 32  2  0  0  0  0
M  CHG  2  39   1  48  -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=C7N8C(C=C1N2[Fe]68N34)=C([O-])[C@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N4O10.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,(H8,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+4/p-4/t33-,34-;/m1./s1

> <INCHI_KEY>
VHULDAGHTVZTRL-YDXXJHAFSA-J

> <FORMULA>
C34H32FeN4O10

> <MOLECULAR_WEIGHT>
712.484

> <EXACT_MASS>
712.146785397

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0360083483552005

> <JCHEM_AVERAGE_POLARIZABILITY>
73.09688907224796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,9R)-15,19-bis(2-carboxyethyl)-4,9-bis(carboxymethyl)-4,9,14,20-tetramethyl-5-oxo-2lambda5,22,23,25-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-2(6),3(24),7,10,12,14,16,18,20-nonaen-2-ylium-10-olate

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-2.3297846492140644

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4843171407870295

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0540973620128775

> <JCHEM_PKA_STRONGEST_BASIC>
5.833990321113422

> <JCHEM_POLAR_SURFACE_AREA>
203.75

> <JCHEM_REFRACTIVITY>
190.30500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03469

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01189

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heme D

$$$$