Mrv1652309252023392D          

 39 38  0  0  0  0            999 V2000
10000.403310001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.688810000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.118410000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.403310002.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.118410001.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.972210001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.832210001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.118410002.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.688810002.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.257710000.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.972210002.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.547910000.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.832210002.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.257710000.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.261610001.3735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5432 9999.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9722 9999.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.975310000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.261610002.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.828610000.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.688810000.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9722 9998.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.691110001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.975310002.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.547910002.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1142 9999.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.404810000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.399610000.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.120510001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6852 9999.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10006.834210000.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.970610000.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6852 9998.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.547910001.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.834210000.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2561 9999.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.970610000.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.263710000.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.547910002.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 14 10  1  6  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
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 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
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 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001594

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1

> <INCHI_KEY>
KDHHWXGBNUCREU-HOTGVXAUSA-N

> <FORMULA>
C22H36N4O13

> <MOLECULAR_WEIGHT>
564.5402

> <EXACT_MASS>
564.227887258

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.01912285494488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-(N-hydroxyacetamido)hexanoic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-3.0281970719999998

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5321476399151086

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0155704178416607

> <JCHEM_PKA_STRONGEST_BASIC>
-4.152985703945814

> <JCHEM_POLAR_SURFACE_AREA>
271.40999999999997

> <JCHEM_REFRACTIVITY>
127.25989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aerobactin

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21185

> <GENERIC_NAME>
Aerobactin

$$$$