Mrv0541 02231217552D          

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4410    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    2.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5339    1.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3873   -0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0217   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5877   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473    0.0269    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.0672   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -1.4935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -1.4133    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6707   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -0.0645    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7576    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877   -3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121   -3.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  CHG  4   1   4  19  -1  24   1  26  -1
M  END
> <DATABASE_ID>
DB04803

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe+4].CC(=C)\C1=N\C=C/C2=C(CCC(O)=O)C(C)=C([N-]2)\C=C2/N=C(/[O+]=C3\[N-]\C(=C/1)C(C)=C3C=C)C(C)=C2C=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15H,1-3,10-11H2,4-7H3,(H2-,31,32,33,34,35,36);/q;+4/p-1

> <INCHI_KEY>
InChIKey=QNHRNHLUNLNYAK-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.21586809730249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
549.158907947

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_FORMULA>
C30H29FeN4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
7.262726342027319

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MASS>
549.421

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.18920072330224

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7565415890332243

> <JCHEM_PKA_STRONGEST_BASIC>
4.576209726989344

> <JCHEM_POLAR_SURFACE_AREA>
102

> <JCHEM_REFRACTIVITY>
149.89450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04803

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Verdoheme

$$$$