Mrv0541 08291400592D          

 28 30  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
    5.4299    0.4522    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
    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
    6.2184    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
    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
    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
    5.6141    1.2564    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
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  2  1  1  0  0  0
 11  9  1  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  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  3  1  1  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  6  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25  4  1  0  0  0  0
 11 26  1  6  0  0  0
 14 27  1  1  0  0  0
 15 28  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4059

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C)=C1/C[C@@]([H])(C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1

> <INCHI_KEY>
HKODIGSRFALUTA-JTLQZVBZSA-N

> <FORMULA>
C18H25NO5

> <MOLECULAR_WEIGHT>
335.3948

> <EXACT_MASS>
335.173272915

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.84332232166074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.6438626153333336

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.370863309435826

> <JCHEM_PKA_STRONGEST_BASIC>
7.136068783494925

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
89.40659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
senecionine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4059

> <NAME>
Senecionine

> <CAS>
130-01-8

> <SYNONYMS>
Aureine; Senecionin

> <TYPES>
Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound

$$$$