HMDB03219.mol
  Mrv2104 06072104272D          

 35 40  0  0  0  0            999 V2000
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   -3.5277   -1.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8133   -2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -0.8521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8133   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -0.8521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3843   -0.4396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0446   -0.4396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0446    0.3854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6698    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -0.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8292    0.6403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0988    0.2278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    1.0528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3142    1.3077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8133   -0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    0.2278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5277    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -2.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -0.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -1.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    1.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.6923    0.0000 H   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
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  4  5  1  0  0  0  0
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  4  7  2  0  0  0  0
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 14 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
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 18 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 12 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  6  0  0  0
 20 32  1  6  0  0  0
 19 33  1  6  0  0  0
 22 34  1  6  0  0  0
 16 35  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000851

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C

> <INCHI_IDENTIFIER>
InChI=1/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/s2

> <INCHI_KEY>
JVKYZPBMZPJNAJ-LTZBYFEUNA-N

> <FORMULA>
C27H43NO

> <MOLECULAR_WEIGHT>
397.647

> <EXACT_MASS>
397.334465009

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999966036917177

> <JCHEM_AVERAGE_POLARIZABILITY>
50.38368290830682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-ol

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.882535221666665

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
12.46848020823706

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
120.8574

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$