Mrv1909 05011917462D          

 50 53  0  0  0  0            999 V2000
   -6.8521   -3.6697    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -3.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -3.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -4.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -4.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -3.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -3.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -4.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -4.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -3.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231   -3.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231   -4.4947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    0.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -0.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -2.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -0.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -1.1947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1504   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -2.4322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -1.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -2.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -0.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517   -0.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -2.0197    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
  6 29  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 32 48  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 40 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02455

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1=CC(=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/C33H40Cl2N6O8S/c34-22-4-3-5-26(31(22)35)41-13-11-40(12-14-41)10-1-2-15-49-20-6-7-21-24(16-20)38-29(43)17-27(21)50-19-25(32(46)37-18-30(44)45)39-28(42)9-8-23(36)33(47)48/h3-7,16-17,23,25H,1-2,8-15,18-19,36H2,(H,37,46)(H,38,43)(H,39,42)(H,44,45)(H,47,48)/t23-,25-/m0/s1

> <INCHI_KEY>
XRPAAEPAHJOBAD-ZCYQVOJMSA-N

> <FORMULA>
C33H40Cl2N6O8S

> <MOLECULAR_WEIGHT>
751.68

> <EXACT_MASS>
750.2005388

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
77.70104528261223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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}-2-oxo-1,2-dihydroquinolin-4-yl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-3.220109554447741

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.215668210016433

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.80136207076326

> <JCHEM_PKA_STRONGEST_BASIC>
9.316705299285251

> <JCHEM_POLAR_SURFACE_AREA>
203.62999999999997

> <JCHEM_REFRACTIVITY>
192.9742000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02455

> <NAME>
Dehydro-aripiprazole unnamed glutathione conjugate metabolite 1

$$$$