213054
  -OEChem-06012313403D

 52 55  0     1  0  0  0  0  0999 V2000
   -1.5794    1.4394    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345   -0.2985    3.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241    3.2661   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -1.4708    0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    0.8200   -0.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -1.4103   -0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -0.2291    2.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8630   -1.5240    1.2997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7030    1.0600    1.3946 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6879    0.9134    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -0.3117    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -0.3778    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -1.8406    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.1440    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    2.0695    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    0.4995   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.8738   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -2.6274    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -1.3440   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    1.5968    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    1.5015   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780   -2.9185   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -1.6350   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    2.0221   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886   -1.7522   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -2.4223   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    3.7037   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.2335    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -2.3650    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    1.8638    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -2.3454    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    3.1022    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    2.9510   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0895    3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -3.0172    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -0.7252   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.6694    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    2.3542    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560    2.1220   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    1.0250   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    2.1542   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -3.5305   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -1.2471   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    2.1266   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.2740   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -2.8068   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365   -1.5568   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -1.5911   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -2.6480   -2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    2.9839   -2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    4.6613   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    3.8475   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 34  1  0  0  0  0
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  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
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  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
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 22 26  2  0  0  0  0
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 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17856

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCO[C@H]1[C@H](O)[C@H](NC2=C1C=CN1C(C)=C(C)N=C21)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3/c1-13-14(2)24-10-9-16-18(21(24)22-13)23-17(15-7-5-4-6-8-15)19(25)20(16)27-12-11-26-3/h4-10,17,19-20,23,25H,11-12H2,1-3H3/t17-,19-,20-/m1/s1

> <INCHI_KEY>
PWILYDZRJORZDR-MISYRCLQSA-N

> <FORMULA>
C21H25N3O3

> <MOLECULAR_WEIGHT>
367.449

> <EXACT_MASS>
367.189591677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0003736816455628

> <JCHEM_AVERAGE_POLARIZABILITY>
41.22462091381611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R,8R,9R)-7-(2-methoxyethoxy)-2,3-dimethyl-9-phenyl-7H,8H,9H,10H-imidazo[1,2-h]1,7-naphthyridin-8-ol

> <JCHEM_LOGP>
1.434207643666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
68.02

> <JCHEM_REFRACTIVITY>
106.42850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
soraprazan

> <JCHEM_VEBER_RULE>
0

$$$$