Mrv1572004221606312D          

 33 35  0  0  1  0            999 V2000
   -2.3900    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    0.0603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3049   -0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.9843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3345   -0.7607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6441    0.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6224   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0513   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    1.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  1  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  6  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 14 30  1  6  0  0  0
 16 31  1  6  0  0  0
 20 32  1  6  0  0  0
 21 33  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020211

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H][C@]12CC3=C(C=C(O)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO.C4H6O6/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t14-,16+,17+;1-,2-/m11/s1

> <INCHI_KEY>
RWTWIZDKEIWLKQ-XCPWPWHNSA-N

> <FORMULA>
C21H29NO7

> <MOLECULAR_WEIGHT>
407.463

> <EXACT_MASS>
407.194402278

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
29.78716504674935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-4-ol; (2R,3R)-2,3-dihydroxybutanedioic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.903043791334286

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.461597359118004

> <JCHEM_PKA_STRONGEST_BASIC>
9.65585507934564

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
78.0809

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid; dextrorphan

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dextrorphan tartrate

> <CAS>
143-98-6

$$$$