Mrv1909 05011917492D          

 51 54  0  0  0  0            999 V2000
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   -9.1961   -4.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1948   -7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8064   -7.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -7.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -7.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -6.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7672   -7.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1961   -6.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1961   -7.3137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -6.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -2.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -3.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2353   -4.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -4.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -4.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6225   -4.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -5.2512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7659   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -4.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3787   -3.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -4.8387    0.0000 O   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
  5  6  1  0  0  0  0
  6  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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  2 29  1  0  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 41 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02457

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1=C(O)C(=O)NC2=C1C=CC(OCCCCN1CCN(CC1)C1=C(Cl)C(Cl)=CC=C1)=C2)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40Cl2N6O9S/c34-21-4-3-5-25(28(21)35)41-13-11-40(12-14-41)10-1-2-15-50-19-6-7-20-23(16-19)39-32(47)29(45)30(20)51-18-24(31(46)37-17-27(43)44)38-26(42)9-8-22(36)33(48)49/h3-7,16,22,24,45H,1-2,8-15,17-18,36H2,(H,37,46)(H,38,42)(H,39,47)(H,43,44)(H,48,49)/t22-,24-/m0/s1

> <INCHI_KEY>
NMSQCDCHAYZBMU-UPVQGACJSA-N

> <FORMULA>
C33H40Cl2N6O9S

> <MOLECULAR_WEIGHT>
767.68

> <EXACT_MASS>
766.1954535

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
78.4775562146291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3-hydroxy-2-oxo-1,2-dihydroquinolin-4-yl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-3.496009463992752

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.075847960651875

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.784302349033902

> <JCHEM_PKA_STRONGEST_BASIC>
9.317637897927249

> <JCHEM_POLAR_SURFACE_AREA>
223.85999999999996

> <JCHEM_REFRACTIVITY>
194.9416000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02457

> <NAME>
Dehydro-aripiprazole unnamed glutathione conjugate metabolite 2

$$$$