9870843
  -OEChem-10051719293D

 51 54  0     1  0  0  0  0  0999 V2000
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   -0.7839    2.6105    0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6894   -0.0467    1.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    1.1997   -2.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    3.0957    0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9466    1.0091   -0.3143 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    1.9001    0.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -1.5958   -0.3017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    1.3213   -0.3229 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236   -3.9431   -0.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -0.1027   -1.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6936    1.1562   -1.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4990    1.6166   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.3251    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -2.4882   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -1.6648    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    0.4209    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    1.0474   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -2.4922    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    0.8682    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479   -2.0967    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -0.7982   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -0.5062    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    0.2170    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -0.7869    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2198    0.2282    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -2.6890    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    1.1263   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    4.1664    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -0.1226   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    1.7975   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -3.4362   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -2.7232   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0419   -3.4663    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245   -2.7388    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    2.2224    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630   -0.1098    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334    1.0858    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3112    0.3289    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042   -0.6903    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    1.8613   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    5.1024    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500    4.2069    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    4.0525    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0179   -4.7621    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01066

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1

> <INCHI_KEY>
KMIPKYQIOVAHOP-YLGJWRNMSA-N

> <FORMULA>
C19H18N6O5S3

> <MOLECULAR_WEIGHT>
506.578

> <EXACT_MASS>
506.050079786

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996878759875689

> <JCHEM_AVERAGE_POLARIZABILITY>
48.76304178931634

> <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]-3-[(1Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
-0.16249596659886514

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.90047746058354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2702521190669143

> <JCHEM_PKA_STRONGEST_BASIC>
3.6885151228524977

> <JCHEM_POLAR_SURFACE_AREA>
160.1

> <JCHEM_REFRACTIVITY>
124.1797

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$