Mrv1909 10301918492D          

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   -4.0193    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    1.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    0.6680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    0.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7402   -0.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -1.7214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6886   -1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4031    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -0.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5465   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
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 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02668

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC=C1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1

> <INCHI_KEY>
CUFQBQOBLVLKRF-RZDMPUFOSA-N

> <FORMULA>
C32H37N3O5S

> <MOLECULAR_WEIGHT>
575.718

> <EXACT_MASS>
575.245391999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.593090616213125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.226838830666666

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.541092543126444

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.282043185785483

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9687728824166161

> <JCHEM_POLAR_SURFACE_AREA>
118.97000000000001

> <JCHEM_REFRACTIVITY>
161.3356

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tigecycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02668

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01956

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
JE-2147

$$$$