Mrv1909 05011918062D          

 51 54  0  0  0  0            999 V2000
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   -9.2121   -6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9266   -5.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2121   -5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2121   -7.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4964   -6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -6.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -2.7322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0759   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -3.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6483   -2.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -3.9697    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 25 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 33 49  1  0  0  0  0
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 36 37  2  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 41  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02459

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C(Cl)C(Cl)=C1O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42Cl2N6O9S/c34-29-24(41-12-10-40(11-13-41)9-1-2-14-50-20-5-3-19-4-7-26(42)38-22(19)15-20)16-25(31(46)30(29)35)51-18-23(32(47)37-17-28(44)45)39-27(43)8-6-21(36)33(48)49/h3,5,15-16,21,23,46H,1-2,4,6-14,17-18,36H2,(H,37,47)(H,38,42)(H,39,43)(H,44,45)(H,48,49)/t21-,23-/m0/s1

> <INCHI_KEY>
KOHKUWSLAJZFFM-GMAHTHKFSA-N

> <FORMULA>
C33H42Cl2N6O9S

> <MOLECULAR_WEIGHT>
769.69

> <EXACT_MASS>
768.2111035

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
79.10424665588383

> <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-{[3,4-dichloro-2-hydroxy-5-(4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}piperazin-1-yl)phenyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-3.125612179193785

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.9287635392627576

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7009826454217452

> <JCHEM_PKA_STRONGEST_BASIC>
9.332407358508108

> <JCHEM_POLAR_SURFACE_AREA>
223.85999999999996

> <JCHEM_REFRACTIVITY>
193.95040000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02459

> <NAME>
Aripiprazole unnamed metabolite 2

$$$$