Mrv0541 09061400512D          

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    3.2822   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145   -2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0549    0.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3744

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C=C1)C1=C(N2)C(C=C(C)C)N2C(C1)C(=O)N1CCCC1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3

> <INCHI_KEY>
DBEYVIGIPJSTOR-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O3

> <MOLECULAR_WEIGHT>
379.4522

> <EXACT_MASS>
379.189591681

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.426096074353275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.1129623283333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.79052044285027

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.106837658497426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6415973374064445

> <JCHEM_POLAR_SURFACE_AREA>
65.64

> <JCHEM_REFRACTIVITY>
106.5698

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3744

> <NAME>
Fumitremorgin C

> <CAS>
118974-02-0

> <SYNONYMS>
SM-Q

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

$$$$