Mrv1909 12101923362D          

 53 54  0  0  0  0            999 V2000
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    2.5006   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3572   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0730   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0730   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7874   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
  2 29  2  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 30  2  0  0  0  0
  6 32  2  0  0  0  0
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  8 37  2  0  0  0  0
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 17 37  1  0  0  0  0
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 34 18  1  6  0  0  0
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 31 35  1  0  0  0  0
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 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 41  1  0  0  0  0
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 43 47  1  0  0  0  0
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 51 52  1  0  0  0  0
 25 53  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02136

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(NC(C(O)=O)=C(CC[C@H](NC(=O)CC[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O)CS1)[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t15-,16-,20+,21-,25+,28-/m1/s1

> <INCHI_KEY>
PEUIVMLYMKXUBF-PULJXETJSA-N

> <FORMULA>
C32H42N6O13S

> <MOLECULAR_WEIGHT>
750.773

> <EXACT_MASS>
750.25305615

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
74.16335899789792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(R)-carboxy(2-phenylacetamido)methyl]-5-[(3S)-3-[(4R)-4-carboxy-4-acetamidobutanamido]-3-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}propyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-1.998595290666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.692554520558719

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2199295825158303

> <JCHEM_POLAR_SURFACE_AREA>
306.7299999999998

> <JCHEM_REFRACTIVITY>
179.80019999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02136

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cephalosporin analog

$$$$