Mrv2304 12062322202D          

 43 47  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
    1.1355    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    4.1250    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
   -1.0079    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7224    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4368    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4369    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    5.3625    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 34  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
 34 39  1  0  0  0  0
 31 33  1  0  0  0  0
 33 35  1  0  0  0  0
 37 38  1  6  0  0  0
 35 36  1  1  0  0  0
 36 43  2  0  0  0  0
 36 42  1  0  0  0  0
 39 40  1  1  0  0  0
 34 41  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03748

> <DATABASE_NAME>
drugbank

> <SMILES>
CCO[C@H]1CCN(CC2=C(OC)C=C(C)C3=C2C=CN3)[C@@H](C1)C1=CC=C(C=C1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N2O10/c1-4-41-19-10-12-33(15-21-20-9-11-32-24(20)16(2)13-23(21)40-3)22(14-19)17-5-7-18(8-6-17)30(39)43-31-27(36)25(34)26(35)28(42-31)29(37)38/h5-9,11,13,19,22,25-28,31-32,34-36H,4,10,12,14-15H2,1-3H3,(H,37,38)/t19-,22-,25-,26-,27+,28-,31?/m0/s1

> <INCHI_KEY>
AICDTHCACKMXPN-FTBNDQFFSA-N

> <FORMULA>
C31H38N2O10

> <MOLECULAR_WEIGHT>
598.649

> <EXACT_MASS>
598.252645432

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996404123770113

> <JCHEM_AVERAGE_POLARIZABILITY>
63.87861776588055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.35084713317797644

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212279904706353

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.772668911060038

> <JCHEM_PKA_STRONGEST_BASIC>
8.37625260695082

> <JCHEM_POLAR_SURFACE_AREA>
171.01

> <JCHEM_REFRACTIVITY>
154.25330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03748

> <NAME>
M8 iptacopan

$$$$