5287994
  -OEChem-10051719503D

 54 58  0     1  0  0  0  0  0999 V2000
    2.3946   -1.1653    2.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -3.1159    1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186    0.0978   -1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1915   -1.1982   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -1.3436    0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -0.2333    0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.4895   -0.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -1.4285    0.8951 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6589   -2.3350    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -0.3122   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -2.1097    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    0.6512   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -1.5077    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -1.6865   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    1.8164   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -0.6089   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    2.9769   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -0.7636   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166   -0.9150   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -1.8681    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -0.3132   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -1.2663    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    3.9172   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    3.1024    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -0.1693    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -1.5047   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -0.4889   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    4.9963    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    4.1815    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572   -0.3157    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -1.6512   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8390   -1.0567   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    5.1285    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -2.6154   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -3.2827    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   -2.3658    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    2.1062   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    1.5240   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -2.0173    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -0.7736   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -2.4728    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507    0.2907   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1092   -1.4113    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840    3.8238   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    2.3838    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    0.4119    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351   -1.9735   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    5.7335    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    4.2864    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8726    0.1528    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4822   -2.2292   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.9691    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2511   -0.1292   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5891   -0.7224    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 39  1  0  0  0  0
  2 11  2  0  0  0  0
  3 27  1  0  0  0  0
  3 53  1  0  0  0  0
  4 32  1  0  0  0  0
  4 54  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
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 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
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 24 29  2  0  0  0  0
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 26 31  2  0  0  0  0
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 28 33  2  0  0  0  0
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 29 33  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02194

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C[C@@]2(O)N=C3N(C=C(N=C3CC3=CC=CC=C3)C3=CC=C(O)C=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1

> <INCHI_KEY>
ULLMMKZQNNBLRN-SANMLTNESA-N

> <FORMULA>
C26H21N3O4

> <MOLECULAR_WEIGHT>
439.4626

> <EXACT_MASS>
439.153206175

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.015754932572133926

> <JCHEM_AVERAGE_POLARIZABILITY>
46.109928193727654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-8-benzyl-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.173867810666666

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.575789660982151

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.930164360669373

> <JCHEM_PKA_STRONGEST_BASIC>
1.1012924592273685

> <JCHEM_POLAR_SURFACE_AREA>
105.72000000000001

> <JCHEM_REFRACTIVITY>
124.16409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$