Mrv0541 02241216092D          

 21 24  0  0  0  0            999 V2000
   -0.7259   -1.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    0.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    1.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024278

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1CC23N(CC=C2C=C1)CCC1=C3C=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-21-13-3-2-12-5-7-18-6-4-11-8-15(19)16(20)9-14(11)17(12,18)10-13/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3

> <INCHI_KEY>
GNBQGLMYBIWCOO-UHFFFAOYSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.3377

> <EXACT_MASS>
285.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.51236155997894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaene-4,5-diol

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.361124672166971

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.804307041806474

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.681202835079231

> <JCHEM_PKA_STRONGEST_BASIC>
14.310280428301397

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
83.47460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaene-4,5-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Erysopine

> <CAS>
545-68-6

$$$$