160139
  -OEChem-12101917013D

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    4.4663   -2.6185    0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5681    1.1531    0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801   -0.4450    0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.3873   -1.0758 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8826    1.4873   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   -0.5029    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -2.6726   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -1.8512    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    2.2278    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    2.1385    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -2.7173    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.8808    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    0.2627    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    0.7895   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -0.4210   -0.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3226   -1.7384   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -0.6763   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1468   -3.1677   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1

> <INCHI_KEY>
NNQIJOYQWYKBOW-JWKOBGCHSA-N

> <FORMULA>
C14H19N3O6S

> <MOLECULAR_WEIGHT>
357.382

> <EXACT_MASS>
357.099456045

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95396480893774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(5R)-5-amino-5-carboxypentanamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-3.527508465139017

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6296930437045556

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8366832659612575

> <JCHEM_PKA_STRONGEST_BASIC>
9.225032044108778

> <JCHEM_POLAR_SURFACE_AREA>
150.03

> <JCHEM_REFRACTIVITY>
84.50099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

$$$$