Absinthin
  Mrv2104 06072104192D          

 36 42  0  0  1  0            999 V2000
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    5.6218   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -1.1312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7761   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083   -1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956   -3.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304   -3.7237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6156   -2.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -1.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9937   -2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.0345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1315   -1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -3.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -3.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -3.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2604   -4.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3618   -5.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -3.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664   -2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
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 11  1  1  0  0  0  0
  2  1  1  0  0  0  0
 13  2  1  0  0  0  0
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 26  9  2  0  0  0  0
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  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 32 14  1  0  0  0  0
 13 33  1  1  0  0  0
  1 34  1  1  0  0  0
 35 34  1  0  0  0  0
  4 36  1  1  0  0  0
 34 33  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000099

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@H]1C2CC[C@](C)(O)C3C4[C@H]5C=C(C)[C@@]6(C7OC(=O)[C@@H](C)C7CC[C@](C)(O)C56)C4C(C)=C3C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16?,17?,18+,20?,21?,22?,23?,24?,25?,28-,29-,30+/m0/s1

> <INCHI_KEY>
PZHWYURJZAPXAN-JJLFJVKSSA-N

> <FORMULA>
C30H40O6

> <MOLECULAR_WEIGHT>
496.644

> <EXACT_MASS>
496.282489008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.7348119439510226e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
54.681632626051346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8S,12S,15S,17S,21S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^{1,16}.0^{2,14}.0^{4,13}.0^{5,9}.0^{20,24}]hexacosa-3,25-diene-7,22-dione

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.383838436333334

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.021445069423455

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.41873708920738

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9139101124541504

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
133.9821

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,12S,15S,17S,21S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^{1,16}.0^{2,14}.0^{4,13}.0^{5,9}.0^{20,24}]hexacosa-3,25-diene-7,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$