Mrv1902 04171921312D          

 34 37  0  0  0  0            999 V2000
    1.2183    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -0.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -2.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144    0.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -1.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -1.8274    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 11 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 24  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 26 32  1  0  0  0  0
 25 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00881

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC\C=C1/C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2OCC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8-

> <INCHI_KEY>
RECOUBTVNVWWDB-IUXPMGMMSA-N

> <FORMULA>
C25H29NO8

> <MOLECULAR_WEIGHT>
471.506

> <EXACT_MASS>
471.189316898

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.46490495132711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-1.1424697496212692

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218204884829007

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.699911615992998

> <JCHEM_PKA_STRONGEST_BASIC>
9.759221483718559

> <JCHEM_POLAR_SURFACE_AREA>
128.92000000000002

> <JCHEM_REFRACTIVITY>
132.23749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00881

> <NAME>
Hydroxydoxepin glucuronide

$$$$