Mrv0541 02241208452D          

 21 25  0  0  0  0            999 V2000
   -1.1322    2.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    2.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -2.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024272

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C2NCCC3=CC4=C(OCO4)C(C4=C1C=CC=C4)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2

> <INCHI_KEY>
CKIYSMRPIBQTHQ-UHFFFAOYSA-N

> <FORMULA>
C17H15NO3

> <MOLECULAR_WEIGHT>
281.3059

> <EXACT_MASS>
281.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.834926452344234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
2.0226014109999992

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.81936659136652

> <JCHEM_PKA_STRONGEST_BASIC>
8.855579327441925

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
77.706

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Norushinsunine

> <CAS>
3175-84-6

$$$$