Mrv2304 12062322222D          

 32 35  0  0  1  0            999 V2000
    6.8513    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
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 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 21 23  1  6  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03749

> <DATABASE_NAME>
drugbank

> <SMILES>
CCO[C@H]1CCN(CC2=C(OC)C=C(CO)C3=C2C=CN3)[C@@H](C1)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O5/c1-3-32-19-9-11-27(22(13-19)16-4-6-17(7-5-16)25(29)30)14-21-20-8-10-26-24(20)18(15-28)12-23(21)31-2/h4-8,10,12,19,22,26,28H,3,9,11,13-15H2,1-2H3,(H,29,30)/t19-,22-/m0/s1

> <INCHI_KEY>
LIQCYWYQOYLXJK-UGKGYDQZSA-N

> <FORMULA>
C25H30N2O5

> <MOLECULAR_WEIGHT>
438.524

> <EXACT_MASS>
438.215472074

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.001396790586405

> <JCHEM_AVERAGE_POLARIZABILITY>
48.44077661644773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,4S)-4-ethoxy-1-{[7-(hydroxymethyl)-5-methoxy-1H-indol-4-yl]methyl}piperidin-2-yl]benzoic acid

> <JCHEM_LOGP>
0.12066517737538458

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.949782287478802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6992232494355606

> <JCHEM_PKA_STRONGEST_BASIC>
8.65632863142167

> <JCHEM_POLAR_SURFACE_AREA>
95.02

> <JCHEM_REFRACTIVITY>
123.72940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,4S)-4-ethoxy-1-{[7-(hydroxymethyl)-5-methoxy-1H-indol-4-yl]methyl}piperidin-2-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03749

> <NAME>
M6 iptacopan

$$$$