Mrv0541 05041412482D          

 38 45  0  0  0  0            999 V2000
    8.6736    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -4.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6930   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462   -3.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1124    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186   -2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.1518    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -0.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    2.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3897   -1.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -0.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -1.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 10  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20  7  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  2  0  0  0  0
 23 13  2  0  0  0  0
 23 15  1  0  0  0  0
 24 14  2  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 25 16  2  0  0  0  0
 26 12  1  0  0  0  0
 26 22  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  2  0  0  0  0
 28 10  1  0  0  0  0
 29 18  2  0  0  0  0
 30 21  2  0  0  0  0
 32 19  1  0  0  0  0
 32 23  1  0  0  0  0
 32 31  1  0  0  0  0
 33 24  1  0  0  0  0
 33 26  2  0  0  0  0
 33 31  1  0  0  0  0
 34 25  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 27  1  0  0  0  0
 35 29  1  0  0  0  0
 35 31  1  0  0  0  0
 36 28  1  0  0  0  0
 37 28  2  0  0  0  0
 38 29  1  0  0  0  0
 38 30  1  0  0  0  0
M  CHG  1  33   1
M  END
> <DATABASE_ID>
DB04803

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=CC3=[N+]4C(=CC5=C(C=C)C(C)=C6OC7=C(C=C)C(C)=C8C=C1N2[Fe]4(N56)N78)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H2-2,31,32,33,34,35,36);/q-2;+4/p-1

> <INCHI_KEY>
UBHGDCVUOWXYCX-UHFFFAOYSA-M

> <FORMULA>
C30H27FeN4O3

> <MOLECULAR_WEIGHT>
547.405

> <EXACT_MASS>
547.143257883

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0021870383951996253

> <JCHEM_AVERAGE_POLARIZABILITY>
61.43586902142913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-(2-carboxyethyl)-4,9-diethenyl-5,10,14,20-tetramethyl-7-oxa-2,22lambda5,23,25-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-3,5,8,10,12,14,16,18(22),19,21(24)-decaen-22-ylium

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
5.079525808528254

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.340807463645675

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976769641064686

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
148.75300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04803

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Verdoheme

$$$$