Mrv0541 02241221442D          

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    5.5186   -3.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB018037

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C2C(NC3=C2C[C@@H]2N([C@H]3C=C(C)C)C(=O)[C@@H]3CCCN3C2=O)=C1

> <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/t17-,18-,19-/m0/s1

> <INCHI_KEY>
DBEYVIGIPJSTOR-FHWLQOOXSA-N

> <FORMULA>
C22H25N3O3

> <MOLECULAR_WEIGHT>
379.4522

> <EXACT_MASS>
379.189591681

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52010047530972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,15S)-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),4,6,8-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>
-3.6415973374064436

> <JCHEM_POLAR_SURFACE_AREA>
65.64000000000001

> <JCHEM_REFRACTIVITY>
106.56979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,15S)-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),4,6,8-tetraene-14,20-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018037

> <GENERIC_NAME>
Fumitremorgin C

$$$$