Mrv0541 02241212452D          

 25 29  0  0  0  0            999 V2000
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   -3.5627    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.5679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3736

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C1=C(O)N2C(C3C(CC4=C5C(NC=C35)=CC=C4)C2(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3

> <INCHI_KEY>
RLOAZVAJNNPPDI-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O3

> <MOLECULAR_WEIGHT>
336.3844

> <EXACT_MASS>
336.147392516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22492717210699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),5,11(18),12,14-pentaen-4-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.0807009502777674

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.307920560390048

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.56051390673862

> <JCHEM_PKA_STRONGEST_BASIC>
2.0036467714060624

> <JCHEM_POLAR_SURFACE_AREA>
73.4

> <JCHEM_REFRACTIVITY>
103.9978

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),5,11(18),12,14-pentaen-4-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3736

> <NAME>
Cyclopiazonic acid

> <CAS>
18172-33-3

> <SYNONYMS>
.alpha.-Cyclopiazonic acid; 10-Acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one; alpha-Cyclopiazonate; alpha-Cyclopiazonic acid; CPA; Cyclopiazonate

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Mycotoxin; Fungal Toxin; Natural Compound

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