Mrv1652305171805372D          

 24 28  0  0  0  0            999 V2000
    1.9804   -1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -1.2448    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4075   -1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -3.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639   -3.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -2.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841   -0.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680   -2.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -4.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
CHEM024289

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C2=C(C=C1)C=C1C3=CC4=C(OCO4)C=C3CC[N+]1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1

> <INCHI_KEY>
GLYPKDKODVRYGP-UHFFFAOYSA-O

> <FORMULA>
C19H16NO4

> <MOLECULAR_WEIGHT>
322.3346

> <EXACT_MASS>
322.107933005

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89521097604788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-hydroxy-17-methoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15(20),16,18-octaen-13-ylium

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.4292063418050789

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.271586535140377

> <JCHEM_PKA_STRONGEST_BASIC>
-4.519862373583301

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
89.04100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-17-methoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15(20),16,18-octaen-13-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Berberrubine

> <CAS>
17388-19-1

> <TYPES>
PFAS; Phytotoxin

$$$$