Mrv1902 03141920352D          

 50 56  0  0  0  0            999 V2000
   -2.2095    2.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    2.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -2.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    3.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838    1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    2.5210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0580    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414    1.2622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8520   -1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    1.6666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1052   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    1.7197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0674    0.9426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8656    2.3790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8104    0.8693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8593    1.8088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6269   -1.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -2.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -2.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    1.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    1.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    1.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    2.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 21  1  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 13  2  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  1  0  0  0
 24  9  2  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 11  1  0  0  0  0
 25 15  2  0  0  0  0
 25 16  1  0  0  0  0
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 26 20  1  0  0  0  0
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 29 28  2  0  0  0  0
 30 13  1  0  0  0  0
 31 16  1  0  0  0  0
 32 22  1  0  0  0  0
 27 33  1  0  0  0  0
 34 18  1  0  0  0  0
 30 34  1  0  0  0  0
 34 32  1  0  0  0  0
 35 17  1  0  0  0  0
 35 21  1  6  0  0  0
 33 35  1  0  0  0  0
 36 19  1  1  0  0  0
 37 23  1  0  0  0  0
 37 27  1  0  0  0  0
 37 30  1  0  0  0  0
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 40 32  2  0  0  0  0
 34 41  1  6  0  0  0
 42  5  1  0  0  0  0
 42 29  1  0  0  0  0
 43 20  1  0  0  0  0
 43 31  1  0  0  0  0
 33 44  1  0  0  0  0
 36 44  1  0  0  0  0
 35 45  1  0  0  0  0
 36 45  1  0  0  0  0
 36 46  1  0  0  0  0
 37 46  1  1  0  0  0
 23 47  1  6  0  0  0
 27 48  1  6  0  0  0
 30 49  1  1  0  0  0
 33 50  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06515

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12O[C@]3(CC4=CC=CC=C4)O[C@]1(C[C@@]([H])(C)[C@]1(O3)[C@]3([H])C=C(C)C(=O)[C@@]3(O)CC(COC(=O)CC3=CC(OC)=C(O)C=C3)=C[C@@]21[H])C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1

> <INCHI_KEY>
DSDNAKHZNJAGHN-MXTYGGKSSA-N

> <FORMULA>
C37H40O9

> <MOLECULAR_WEIGHT>
628.718

> <EXACT_MASS>
628.267232868

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8675647890148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
5.588872854333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.595947504288457

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.93540161024193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.850748994689719

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
170.10500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06515

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Resiniferatoxin

> <SYNONYMS>
Resiniferatoxin; RTX

$$$$