3002119
  -OEChem-01142023553D

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   -4.2485   -0.5567    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8257   -2.5860   -0.4774 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2362   -0.8796   -2.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    1.3819   -0.3170 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6124    1.2546    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861   -0.1670    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -0.8730    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514    2.4279   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    1.9653   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    1.3455   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.5142    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -0.9940   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -1.8629   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    1.7641   -2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.6126    2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -1.8071   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    0.3371    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -2.7843    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -3.4442    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -4.3222    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5934   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    1.9907    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    1.3617    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -0.5927    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.2191   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -1.2037    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -1.7383   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    3.4129    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    2.1832    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2519    1.1798    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4874   -1.5373   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    2.8510   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    1.4480   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714    1.3268   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    3.4929    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.2223    3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    1.3552    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2245   -0.8483   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -0.7065   -2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5498   -4.0809    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08966

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(\CCO)SSCC1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+

> <INCHI_KEY>
JTLXCMOFVBXEKD-FOWTUZBSSA-N

> <FORMULA>
C17H26N4O3S2

> <MOLECULAR_WEIGHT>
398.543

> <EXACT_MASS>
398.144632098

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6443201584969516

> <JCHEM_AVERAGE_POLARIZABILITY>
42.81355868564081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-{[(oxolan-2-yl)methyl]disulfanyl}pent-2-en-2-yl]formamide

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-0.46670605466666587

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.89810691085933

> <JCHEM_PKA_STRONGEST_BASIC>
6.259375270287968

> <JCHEM_POLAR_SURFACE_AREA>
101.57000000000002

> <JCHEM_REFRACTIVITY>
111.54099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iotroxic acid

> <JCHEM_VEBER_RULE>
0

$$$$