Mrv0541 07301213362D          

 49 51  0  0  0  0            999 V2000
    1.7861   -2.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    2.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -1.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.2447    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -1.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -0.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -0.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    1.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    1.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278    3.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -1.7588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -0.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    1.3052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -3.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3062   -1.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616   -2.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    1.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    3.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    3.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -0.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    0.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
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 49 37  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001626

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)N1CCCC2N=C(O)CN=C(O)CN=C(O)CN=C(O)C3CCCN(O[Fe](O1)ON(CCCC(N=C2O)C(O)=N3)C(C)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3

> <INCHI_KEY>
GGUNGDGGXMHBMJ-UHFFFAOYSA-N

> <FORMULA>
C27H42FeN9O12

> <MOLECULAR_WEIGHT>
740.52

> <EXACT_MASS>
740.230234986

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
68.21691277003251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3,29-diacetyl-9,12,15,18,21,34-hexahydroxy-2,27,28-trioxa-3,8,11,14,17,20,26,29,33-nonaaza-1-ferratricyclo[17.8.5.2⁷,²²]tetratriaconta-8,11,14,17,20,33-hexaen-26-yl}ethan-1-one

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.3381713969504472

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.093686959099306

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.862561135342021

> <JCHEM_PKA_STRONGEST_BASIC>
4.665011504712484

> <JCHEM_POLAR_SURFACE_AREA>
284.15999999999997

> <JCHEM_REFRACTIVITY>
161.5485000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3,29-diacetyl-9,12,15,18,21,34-hexahydroxy-2,27,28-trioxa-3,8,11,14,17,20,26,29,33-nonaaza-1-ferratricyclo[17.8.5.2⁷,²²]tetratriaconta-8,11,14,17,20,33-hexaen-26-yl}ethanone

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21218

> <GENERIC_NAME>
Ferrichrome

$$$$