6336480
  -OEChem-09102016233D

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    1.0649   -0.6724   -2.0214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    3.2830    1.1864 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    0.1542   -1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.5884    2.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    0.8735    2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -0.9716    2.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -1.8770    1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282   -2.1958   -1.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -1.3117    0.5189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.3448   -0.3785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106   -0.8282   -1.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    1.8427   -0.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753    4.1193   -0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -1.9271   -0.7205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2895   -2.1726   -0.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3515   -0.1929   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    0.5022   -0.3763 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4416   -1.6852    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.6161    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.3634   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    2.0179   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443    2.4312   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    1.3540   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -0.2873    2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -1.2897    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -0.3709   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    1.0495    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    1.6204    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929    3.0583    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -2.6111   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -2.8452   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -3.2333    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3894   -1.1927   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.5431   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    2.4347    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    2.3607   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.4391   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543    2.3804   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -0.7836   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864    1.5973   -2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    1.1824   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.1323    3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1820   -3.6774   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -2.0624   -3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0485    4.0302   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    5.0428    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11505

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC([C@@H]3CCCO3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26)/b21-10-/t9-,11+,15+/m0/s1

> <INCHI_KEY>
ZJGQFXVQDVCVOK-QFKLAVHZSA-N

> <FORMULA>
C17H19N5O6S2

> <MOLECULAR_WEIGHT>
453.49

> <EXACT_MASS>
453.0776757

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996902818355763

> <JCHEM_AVERAGE_POLARIZABILITY>
43.05041412936214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.7743041076544539

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.130725387540572

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8029927458826704

> <JCHEM_PKA_STRONGEST_BASIC>
3.618774527300089

> <JCHEM_POLAR_SURFACE_AREA>
156.43999999999997

> <JCHEM_REFRACTIVITY>
107.91919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$