Mrv0541 02241212492D          

 46 46  0  0  0  0            999 V2000
    1.5172    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    3.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    2.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 26 27  2  0  0  0  0
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  9 44  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3759

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3

> <INCHI_KEY>
UQCSETXJXJTMKO-UHFFFAOYSA-N

> <FORMULA>
C34H59N3O9

> <MOLECULAR_WEIGHT>
653.847

> <EXACT_MASS>
653.425130501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
71.76816421370371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butan-2-yl)-4,10,16-trimethyl-6,9,12,15,18-pentakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
5.408936017999999

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.279264579877264

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.80188104464194

> <JCHEM_PKA_STRONGEST_BASIC>
-5.404391822118537

> <JCHEM_POLAR_SURFACE_AREA>
139.83000000000004

> <JCHEM_REFRACTIVITY>
171.1997000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9,12,18-pentaisopropyl-4,10,16-trimethyl-15-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3759

> <NAME>
Enniatin B1

> <CAS>
19914-20-6

> <SYNONYMS>
2,8,14-Triaza-2,8,14-trimethyl-15-(methylpropyl)-5,11,17-trioxa-3,6,9,12,18-pentakis(methylethyl)cyclooctadecane-1,4,7,10,13,16-hexaone; Enniatin analog; Enniatin b1

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

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