Mrv0541 05041403332D          

 24 27  0  0  0  0            999 V2000
    2.2539   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24  2  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
CHEM006810

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN1C2=CC(=N)C=CC2=C2C=CC([NH3+])=CC2=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1

> <INCHI_KEY>
QTANTQQOYSUMLC-UHFFFAOYSA-O

> <FORMULA>
C21H20N3

> <MOLECULAR_WEIGHT>
314.4036

> <EXACT_MASS>
314.165722655

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25154976830032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-3-imino-6-phenyl-3,5-dihydrophenanthridin-8-aminium

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.8571330616666666

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.848051732312063

> <JCHEM_POLAR_SURFACE_AREA>
54.730000000000004

> <JCHEM_REFRACTIVITY>
128.3575

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-3-imino-6-phenylphenanthridin-8-aminium

> <JCHEM_VEBER_RULE>
0

> <NAME>
MILK CLOTTING ENZYME FROM MUCOR MIEHEI COONEY ET EMERSON

> <CAS>
977017-76-7

> <SYNONYMS>
Onium compounds, morpholinium, 4-ethyl-4-soya alkyl, Et sulfates; ORIGANUM OIL (EXTRACTIVE)(THYMUS CAPITATUS HOFF. ET LINK); PEACH KERNEL, EXTRACT(PRUNUS PERSICA SIEB ET ZUCC.)

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