2703
  -OEChem-10112211463D

 44 48  0     0  0  0  0  0  0999 V2000
    5.1819   -1.8038   -0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.4079   -0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -1.8684   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618    0.2469    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -1.2505   -0.0851 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5571   -0.0409   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.1039    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    0.0676   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.9331    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.3731   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    1.3661    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -1.4406   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    2.3587    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.0436   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    2.4868    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    1.5367    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275   -0.8361   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -0.6004   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    1.9906    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    0.4203   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -2.5555   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    0.4622    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    1.7589    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -1.0073   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -2.5490    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133    0.2298   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -2.4545   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242    3.2791    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -2.0899   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    3.4866    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    2.5242    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    3.0263    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -2.6171   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.7406    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -3.3918   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    2.6007    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -1.1961   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771   -1.3163    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -3.5736    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615   -2.0628    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5770    0.0365   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -0.5658   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4060    1.1983   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
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 11 16  2  0  0  0  0
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 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
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 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB17024

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LLEJIEBFSOEYIV-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=C2C(C=[N+](C)C3=C2C=CC2=CC4=C(OCO4)C=C32)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1

> <INCHI_KEY>
LLEJIEBFSOEYIV-UHFFFAOYSA-N

> <FORMULA>
C21H18NO4

> <MOLECULAR_WEIGHT>
348.377

> <EXACT_MASS>
348.123034484

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000000027978

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12489912155257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-21-ium

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.882072640805079

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.387090973095842

> <JCHEM_POLAR_SURFACE_AREA>
40.8

> <JCHEM_REFRACTIVITY>
97.9779

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$