Mrv0541 02231217582D          

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    6.3956   -1.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    2.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    3.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -1.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    0.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -3.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162    0.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728    0.1489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9295    0.5069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1763   -0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643   -0.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2029    0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587    2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603   -2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   -2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04865

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@H](OC(=O)C(O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCC1=CC3=C(OCO3)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25+,28-,29?/m0/s1

> <INCHI_KEY>
InChIKey=HYFHYPWGAURHIV-ZEDNPHJLSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.05091109040206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
545.262481851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H39NO9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-yl 1-methyl 3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.8846706793333348

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
545.6213

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.53070408521904

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.090441034596882

> <JCHEM_PKA_STRONGEST_BASIC>
9.417794628939516

> <JCHEM_POLAR_SURFACE_AREA>
123.99

> <JCHEM_REFRACTIVITY>
142.07489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-yl 1-methyl 3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04865

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Homoharringtonine

> <BRANDS>
Ceflatonin; SYNRIBO

$$$$