Mrv1572004191601182D          

 44 45  0  0  1  0            999 V2000
   -2.0429    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    5.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    4.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -3.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    3.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    4.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    0.2749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7172    1.0873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0829   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.0840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0117   -3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    3.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.2554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2704   -2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    1.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3651   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -3.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -4.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404    3.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -1.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    2.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    1.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    0.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    2.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    0.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    1.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -0.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    1.7299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  6  0  0  0
 18  5  1  1  0  0  0
 19 12  1  0  0  0  0
 20 11  1  1  0  0  0
 21 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  2  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 23  1  0  0  0  0
 29 15  2  0  0  0  0
 29 21  1  0  0  0  0
 23 30  1  1  0  0  0
 30 26  2  0  0  0  0
 15 31  1  4  0  0  0
 32 22  2  0  0  0  0
 33 24  1  0  0  0  0
 26 34  1  4  0  0  0
 35 27  2  0  0  0  0
 36 28  2  0  0  0  0
 37 17  1  0  0  0  0
 37 27  1  0  0  0  0
 38 18  1  0  0  0  0
 38 28  1  0  0  0  0
 39 22  1  0  0  0  0
 25 39  1  1  0  0  0
 17 40  1  6  0  0  0
 18 41  1  1  0  0  0
 20 42  1  1  0  0  0
 23 43  1  6  0  0  0
 25 44  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM004349

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)OC(=O)[C@@]([H])(N=C(O)C2=C(O)C(=CC=C2)N=CO)[C@@]([H])(C)OC(=O)[C@]([H])(CCCCCC)[C@@]1([H])OC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1

> <INCHI_KEY>
UIFFUZWRFRDZJC-SBOOETFBSA-N

> <FORMULA>
C28H40N2O9

> <MOLECULAR_WEIGHT>
548.633

> <EXACT_MASS>
548.273380876

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.42711125352694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,4R,7R,8R,9S)-7-hexyl-4,9-dimethyl-8-[(3-methylbutanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
7.1471618496666665

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.351971855183726

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2877397377417656

> <JCHEM_PKA_STRONGEST_BASIC>
0.028330233565098673

> <JCHEM_POLAR_SURFACE_AREA>
164.30999999999997

> <JCHEM_REFRACTIVITY>
143.15400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antimycin A

> <JCHEM_VEBER_RULE>
0

> <NAME>
Antimycin A

> <CAS>
1397-94-0

$$$$