Mrv0541 08291401042D          

 26 30  0  0  1  0            999 V2000
   -0.5727    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    3.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    1.7768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0740    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    1.0552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2661    0.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7176   -0.2731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0436    0.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -0.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    2.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -1.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    2.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    1.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  1  6  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 18 20  1  6  0  0  0
 21  2  1  0  0  0  0
 12 21  1  6  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 12 25  1  1  0  0  0
 16 26  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM003045

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@]([H])(OC)C=C[C@]11C3=CC4=C(OCO4)C=C3CO[C@@]1(O)CN2C

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18+/m1/s1

> <INCHI_KEY>
YLWAQARRNQVEHD-IEGACIPQSA-N

> <FORMULA>
C18H21NO5

> <MOLECULAR_WEIGHT>
331.363

> <EXACT_MASS>
331.141972787

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.74381687929405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,19-tetraen-13-ol

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.2791916213333336

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.086838077509851

> <JCHEM_PKA_STRONGEST_BASIC>
7.557602653536734

> <JCHEM_POLAR_SURFACE_AREA>
60.390000000000015

> <JCHEM_REFRACTIVITY>
87.32260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tazettin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4085

> <NAME>
Tazettine

> <CAS>
507-79-9

> <SYNONYMS>
Sekisanin

> <TYPES>
Organic Compound; Amine; Ether; Plant Toxin; Natural Compound; PFAS; Phytotoxin

$$$$