Mrv1572004221606152D          

 26 28  0  0  1  0            999 V2000
    2.4256   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    1.7725    0.2629    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
    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
    0.9984   -0.9382    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
    1.7321   -0.5611    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
   -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
    5.1363    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -0.0000    0.0000 P   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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  1  0  0  0
 19  2  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 15 25  1  6  0  0  0
 17 26  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019949

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N.H3O4P/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2;1-5(2,3)4/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3;(H3,1,2,3,4)/t15-,17+,18+;/m1./s1

> <INCHI_KEY>
ODJHDWLIOUGPPA-URVXVIKDSA-N

> <FORMULA>
C18H28NO4P

> <MOLECULAR_WEIGHT>
353.399

> <EXACT_MASS>
353.175595384

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
31.012970597011766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-triene; phosphoric acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.164867005666667

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.039474030491405

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
81.1412

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimemorfan; phosphoric acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dimemorfan phosphate

> <CAS>
36304-84-4

$$$$