Mrv0541 04191212112D          

 37 40  0  0  1  0            999 V2000
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   15.2307   -5.7629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7156   -6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   -6.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2307   -7.0977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2926   -8.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4856   -7.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336   -8.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6211   -6.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9067   -5.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1922   -6.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1922   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4778   -5.6053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6211   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0378   -7.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4461   -6.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4461   -5.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633   -6.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634   -3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1924   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1924   -3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0489   -4.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344   -6.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -5.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -6.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -6.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -7.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344   -6.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1910   -5.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -7.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765   -6.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
 15  1  1  0  0  0  0
  1  6  1  0  0  0  0
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  2 17  1  0  0  0  0
  2  4  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  6  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
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 12 13  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB00319

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1

> <INCHI_KEY>
IVBHGBMCVLDMKU-GXNBUGAJSA-N

> <FORMULA>
C23H27N5O7S

> <MOLECULAR_WEIGHT>
517.555

> <EXACT_MASS>
517.163118933

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99972507811405

> <JCHEM_AVERAGE_POLARIZABILITY>
51.773345367327614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.2584901896666671

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.567764926843543

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.485065496347821

> <JCHEM_PKA_STRONGEST_BASIC>
-4.256401656507362

> <JCHEM_POLAR_SURFACE_AREA>
156.42999999999998

> <JCHEM_REFRACTIVITY>
126.29669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00319

> <SECONDARY_ACCESSION_NUMBERS>
APRD00325

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Piperacillin

> <SYNONYMS>
(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; Piperacilina; Piperacillin; Piperacillin anhydrous; Piperacillina; Pipéracilline; Piperacillinum

> <PRODUCTS>
Jamp-pip/taz; PIPERACILLIN SODIUM and TAZOBACTAM SODIUM; Piperacillin / Tazobactam Powder for Injection; Piperacillin Sodium / Tazobactam Sodium; Piperacillin and Tazobactam; Piperacillin and Tazobactam for Injection; Piperacillin for Injection; Piperacillin, Tazobactam; Piperacillin/tazobactam for Injection; Pipracil; Pipracil Inj 2gm/vial; Pipracil Inj 3gm/vial; Pipracil Inj 4gm/vial; Pipracil Pharmacy Bulk 40gm/vial; Pipracil Pharmacy Bulk Vial-pws IV 40g/vial; Pipracil-pws IV Im 2g/vial; Pipracil-pws IV Im 3g/vial; Pipracil-pws Im IV 4g/vial; Tazocin; Tazocin Pws IV 2g Piperacillin-.25g Tazobac.; Tazocin Pws IV 3g Piperacillin-.375g Tazobac; Tazocin Pws IV 4g Piperacillin-.5g Tazobac.; Vpi-piperacillin and Tazobactam for Injection; Zosyn; Zosyn Pharmacy Bulk Package; Zosyn in Galaxy Containers

> <INTERNATIONAL_BRANDS>
Ecosette; Farecillin; Penmalin; Pentcillin; Peracin; Piciliant; Picillin; Picillina; Piperac; Stepten; Tronazam

> <SALTS>
Piperacillin sodium

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