Mrv1909 05011918082D          

 30 30  0  0  0  0            999 V2000
  -10.6434   -2.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8332   -2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2932   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5632   -1.4779    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.4830   -2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429   -1.7897    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.2130   -3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7531   -3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5632   -3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4028   -3.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923   -6.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -7.5584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2425   -7.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125   -6.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -7.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927   -5.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4028   -5.5315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6729   -4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4830   -4.5961    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429   -6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7531   -5.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729   -6.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2130   -7.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429   -8.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328   -8.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4830   -8.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -8.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -8.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024   -8.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  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  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 20  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02461

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1=CC(=O)C(Cl)=C(Cl)C1=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17Cl2N3O8S/c17-12-8(22)3-9(14(26)13(12)18)30-5-7(15(27)20-4-11(24)25)21-10(23)2-1-6(19)16(28)29/h3,6-7H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)/t6-,7-/m0/s1

> <INCHI_KEY>
MPQSSUHNQHGYIU-BQBZGAKWSA-N

> <FORMULA>
C16H17Cl2N3O8S

> <MOLECULAR_WEIGHT>
482.29

> <EXACT_MASS>
481.0113411

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.62274524077333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(4,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-3.5664593338628494

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.538489789311923

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7949316601359686

> <JCHEM_PKA_STRONGEST_BASIC>
9.309946887495489

> <JCHEM_POLAR_SURFACE_AREA>
192.95999999999995

> <JCHEM_REFRACTIVITY>
108.23099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02461

> <NAME>
Aripiprazole unnamed metabolite 4

$$$$