675
  Mrv1909 08021917402D          

 41 44  0  0  0  0            999 V2000
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    4.2156   -3.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    2.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    2.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025    1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    2.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    4.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    5.0419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6446    3.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591    5.0419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3591    4.2169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6446    5.4544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0735    5.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    3.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    6.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    5.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
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  7 15  2  0  0  0  0
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  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
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 15 21  1  0  0  0  0
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  6 29  1  0  0  0  0
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 30 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 37  1  1  0  0  0
 35 33  1  0  0  0  0
 31 35  1  0  0  0  0
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 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02705

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H37NO8/c1-20(40-32-29(36)27(34)28(35)30(41-32)31(37)38)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)39-19-18-33(2)3/h4-17,20,27-30,32,34-36H,18-19H2,1-3H3,(H,37,38)/b26-25-/t20?,27-,28-,29+,30-,32?/m0/s1

> <INCHI_KEY>
JVMFLJRMVLADKN-VHCGKQNESA-N

> <FORMULA>
C32H37NO8

> <MOLECULAR_WEIGHT>
563.647

> <EXACT_MASS>
563.251917155

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.97590606504323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
0.8604548417823878

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.227255869765031

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.068623793728598

> <JCHEM_PKA_STRONGEST_BASIC>
8.762777578417927

> <JCHEM_POLAR_SURFACE_AREA>
128.92000000000002

> <JCHEM_REFRACTIVITY>
162.30400000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylsulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02705

> <NAME>
α-hydroxytamoxifen Glucuronide

$$$$