Mrv1909 03052019162D          

 56 56  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB02626

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe].CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H51N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28,53-55H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/t25-,26-,27-,28+;/m0./s1

> <INCHI_KEY>
SJKVBDKBQHKHPK-OVSNALSBSA-N

> <FORMULA>
C34H51FeN9O12

> <MOLECULAR_WEIGHT>
833.667

> <EXACT_MASS>
833.300660274

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19682076056744038

> <JCHEM_AVERAGE_POLARIZABILITY>
78.47608123280486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(2S,5S,11R,17S)-11-benzyl-5,17-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-4.982729534000001

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.408813744427942

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.933089988443525

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709238066

> <JCHEM_POLAR_SURFACE_AREA>
296.2199999999999

> <JCHEM_REFRACTIVITY>
191.17439999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02626

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylferricrocin-iron

$$$$