Mrv1533004181502492D          

 52 55  0  0  0  0            999 V2000
    6.3285   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706    2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388    4.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345    4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    4.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    4.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    5.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    4.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598    5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    5.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    7.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    7.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    8.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    7.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    6.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    4.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    4.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    1.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.0821    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032024

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC1NC(=O)C2CCCN2C(=O)C(CO)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)41-26(16-21(3)4)35(51)42-13-5-7-28(42)34(50)40-25(17-22-9-11-23(45)12-10-22)31(47)37-18-30(46)38-27(19-44)36(52)43-14-6-8-29(43)33(49)39-24/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,50)(H,41,48)

> <INCHI_KEY>
JXSBDUVWEXYABO-UHFFFAOYSA-N

> <FORMULA>
C36H53N7O9

> <MOLECULAR_WEIGHT>
727.86

> <EXACT_MASS>
727.390476315

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.84462838161284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.964994676333334

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.552392224170756

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.4991055163257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844581818516952

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999998

> <JCHEM_REFRACTIVITY>
187.45690000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Citrusin III

> <CAS>
139626-30-5

$$$$