Mrv1572004201615522D          

 29 32  0  0  1  0            999 V2000
    6.5631    2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6173    2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228    1.7312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6385    0.7526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8715    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726   -0.1239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0019    0.1705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0217    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    2.5458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8239    0.6222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4397   -0.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    3.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140   -0.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    3.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    2.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129    0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -0.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825    1.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    1.5057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652   -0.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -0.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  1  1  1  0  0  0
 10  8  1  0  0  0  0
 11  2  1  6  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17  3  1  1  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 17 22  1  6  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 11  1  0  0  0  0
 18 25  1  1  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 13 28  1  1  0  0  0
 14 29  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM016130

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)O[C@@]11C[C@@]([H])(C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1

> <INCHI_KEY>
IAPHXJRHXBQDQJ-WKMWQDDRSA-N

> <FORMULA>
C18H25NO6

> <MOLECULAR_WEIGHT>
351.399

> <EXACT_MASS>
351.168187529

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.51905075185026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2S,3S,6'R,7'R,17'R)-7'-hydroxy-3,6',7'-trimethyl-2',9'-dioxa-14'-azaspiro[oxirane-2,4'-tricyclo[9.5.1.0¹⁴,¹⁷]heptadecan]-11'-ene-3',8'-dione

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.6656552336666672

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.376151782542117

> <JCHEM_PKA_STRONGEST_BASIC>
6.922792424416141

> <JCHEM_POLAR_SURFACE_AREA>
88.60000000000001

> <JCHEM_REFRACTIVITY>
88.01309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jacobine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Jacobine

> <CAS>
6870-67-3

$$$$