Mrv2304 12062321442D          

 41 45  0  0  1  0            999 V2000
    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
    1.8499    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1354    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5644    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5644    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 19  5  1  0  0  0  0
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  2 20  1  0  0  0  0
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 31 32  1  6  0  0  0
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 36 39  1  1  0  0  0
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 39 41  2  0  0  0  0
 35 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03747

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(CN2CC[C@H](O)C[C@H]2C2=CC=C(C=C2)C(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(C)=O)C2=C(NC=C2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H36N2O9/c1-15-12-23(39-3)21(20-8-10-31-24(15)20)14-32-11-9-19(34)13-22(32)17-4-6-18(7-5-17)29(38)41-30-27(37)25(35)26(36)28(40-30)16(2)33/h4-8,10,12,19,22,25-28,30-31,34-37H,9,11,13-14H2,1-3H3/t19-,22-,25-,26-,27+,28+,30?/m0/s1

> <INCHI_KEY>
JGRLYUFFFFZZJY-RMPZHTBISA-N

> <FORMULA>
C30H36N2O9

> <MOLECULAR_WEIGHT>
568.623

> <EXACT_MASS>
568.242080747

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0018483095887398

> <JCHEM_AVERAGE_POLARIZABILITY>
59.77611269447381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate

> <JCHEM_LOGP>
1.710869354999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.132342851631051

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.177661217067802

> <JCHEM_PKA_STRONGEST_BASIC>
8.207533704791897

> <JCHEM_POLAR_SURFACE_AREA>
161.78

> <JCHEM_REFRACTIVITY>
148.3046

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03747

> <NAME>
M9 iptacopan

$$$$