Mrv1533004231518052D          

 44 47  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599    0.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4268   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   -1.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419   -2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248452

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=CC=C(C)CC2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)

> <INCHI_KEY>
OPQNCARIZFLNLF-UHFFFAOYSA-N

> <FORMULA>
C32H43ClN2O9

> <MOLECULAR_WEIGHT>
635.15

> <EXACT_MASS>
634.2657087

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.26761146975926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
4.582630966333331

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.717030343604327

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39237696835929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5370574461895496

> <JCHEM_POLAR_SURFACE_AREA>
136.16

> <JCHEM_REFRACTIVITY>
163.16070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0248452

> <GENERIC_NAME>
Ansamitocin P-3

$$$$