Mrv1572004201615532D          

 30 32  0  0  1  0            999 V2000
    7.0589   -2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0069    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    0.6948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6386   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8529   -0.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8501   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    1.4990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1943   -0.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -1.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -0.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097    1.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -0.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0315   -0.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299    0.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -1.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -0.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  2  1  1  0  0  0
 11  8  1  0  0  0  0
 12  3  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 18 10  1  1  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 18 23  1  6  0  0  0
 24 19  2  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 27  3  1  0  0  0  0
 11 28  1  1  0  0  0
 14 29  1  1  0  0  0
 15 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM016150

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C1/C[C@@]([H])(C)[C@](O)(CO)C(=O)OCC2=CCN3(=O)CC[C@@]([H])(OC1=O)[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1

> <INCHI_KEY>
IDIMIWQPUHURPV-WTWIWYCDSA-N

> <FORMULA>
C18H25NO7

> <MOLECULAR_WEIGHT>
367.398

> <EXACT_MASS>
367.163102149

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69605929226561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14λ⁵-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-ene-3,8,14-trione

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.5274225346666674

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.968504461763182

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.442744261813344

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08338460782451607

> <JCHEM_POLAR_SURFACE_AREA>
119.94000000000003

> <JCHEM_REFRACTIVITY>
92.99519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isatidine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isatidine

> <CAS>
15503-86-3

$$$$