1238
  Mrv1909 05011920282D          

 51 54  0  0  0  0            999 V2000
    3.8485    7.4718    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    9.0309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    2.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    0.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089    5.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    7.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    1.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    5.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    6.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    7.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    4.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    7.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089    3.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    8.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    8.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    0.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185    8.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    9.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    9.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    0.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494   -3.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4393   -3.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692   -2.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591   -2.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890   -1.8827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789   -1.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0089   -0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -0.7913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388   -2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -2.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089   -3.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688   -3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388   -4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489   -4.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -5.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194   -4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296   -4.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793   -5.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 30  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 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 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02466

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1=C2CCC(=O)NC2C=C(OCCCCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)C1O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44Cl2N6O9S/c34-20-4-3-5-24(29(20)35)41-13-11-40(12-14-41)10-1-2-15-50-25-16-22-19(6-8-26(42)38-22)31(30(25)46)51-18-23(32(47)37-17-28(44)45)39-27(43)9-7-21(36)33(48)49/h3-5,16,21-23,30,46H,1-2,6-15,17-18,36H2,(H,37,47)(H,38,42)(H,39,43)(H,44,45)(H,48,49)/t21-,22?,23-,30?/m0/s1

> <INCHI_KEY>
DRQLVDYYFVGXNO-UVXQUXCMSA-N

> <FORMULA>
C33H44Cl2N6O9S

> <MOLECULAR_WEIGHT>
771.71

> <EXACT_MASS>
770.2267536

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
79.99615902771066

> <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}-6-hydroxy-2-oxo-1,2,3,4,6,8a-hexahydroquinolin-5-yl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-5.595472757026962

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.1904314838771533

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8030693779929752

> <JCHEM_PKA_STRONGEST_BASIC>
9.317682562294754

> <JCHEM_POLAR_SURFACE_AREA>
223.85999999999996

> <JCHEM_REFRACTIVITY>
194.04450000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl}-3,5-dihydro-2H-pyrazin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02466

> <NAME>
Aripiprazole unnamed metabolite 9

$$$$