Mrv0541 05061304522D          

 30 34  0  0  0  0            999 V2000
    1.8511    1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    2.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    1.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    2.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    2.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 21 13  2  0  0  0  0
 21 16  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24  1  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  2  0  0  0  0
 26 20  1  0  0  0  0
 27  2  1  0  0  0  0
 27 17  1  0  0  0  0
 28  3  1  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 18  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023469

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2CC(O)=O)C2=CC3=C(OCO3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21NO6/c1-24-16(10-20(25)26)21-13(6-7-17(27-2)23(21)28-3)14-5-4-12-8-18-19(30-11-29-18)9-15(12)22(14)24/h4-9,16H,10-11H2,1-3H3,(H,25,26)

> <INCHI_KEY>
OZWQDEDYZWNLMM-UHFFFAOYSA-N

> <FORMULA>
C23H21NO6

> <MOLECULAR_WEIGHT>
407.4159

> <EXACT_MASS>
407.136887409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78196026331686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}acetic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.551873145666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.951210506812898

> <JCHEM_PKA_STRONGEST_BASIC>
1.5578331473126743

> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000002

> <JCHEM_REFRACTIVITY>
109.77509999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Carboxymethyldihydrochelerythrine

$$$$