Mrv0541 08281313052D          

 39 40  0  0  0  0            999 V2000
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    2.8510   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    2.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -2.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    3.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    4.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.4198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    4.1323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    6.1948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8510    6.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    6.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    6.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    7.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    4.9573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    6.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    6.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    5.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069    6.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    5.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    6.6073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8524    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    7.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    6.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8524    5.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
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  9  2  1  0  0  0  0
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 14 19  1  0  0  0  0
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 20 23  1  0  0  0  0
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 35 36  1  0  0  0  0
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 36 39  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01045

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSSN(O)C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O9S3/c23-13-1-5-15(6-2-13)39(35,36)16-7-3-14(4-8-16)27(34)38-37-12-18(21(31)25-11-20(29)30)26-19(28)10-9-17(24)22(32)33/h1-8,17-18,34H,9-12,23-24H2,(H,25,31)(H,26,28)(H,29,30)(H,32,33)/t17-,18-/m0/s1

> <INCHI_KEY>
ILXGRDMMHISXAH-ROUUACIJSA-N

> <FORMULA>
C22H27N5O9S3

> <MOLECULAR_WEIGHT>
601.673

> <EXACT_MASS>
601.097089557

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0046802940687458

> <JCHEM_AVERAGE_POLARIZABILITY>
58.597025354614686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-({[4-(4-aminobenzenesulfonyl)phenyl](hydroxy)amino}disulfanyl)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-3.816094764169157

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3302821549691695

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5348810933898849

> <JCHEM_PKA_STRONGEST_BASIC>
9.30991619910431

> <JCHEM_POLAR_SURFACE_AREA>
242.44999999999996

> <JCHEM_REFRACTIVITY>
144.37290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01045

> <NAME>
Dapsone mercaptal intermediate

$$$$