Mrv1652310201622492D          

 29 30  0  0  1  0            999 V2000
    0.1265   -4.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -3.3351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0228   -2.6677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3127   -1.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -1.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -1.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.4619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8674   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -0.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    0.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5070    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2215   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9360   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -2.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -3.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  6 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 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  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  3 28  1  6  0  0  0
  2 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11801

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1

> <INCHI_KEY>
GIBQQARAXHVEGD-BSOLPCOYSA-N

> <FORMULA>
C18H31N5O6

> <MOLECULAR_WEIGHT>
413.475

> <EXACT_MASS>
413.227433738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.08586096358235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-{[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamide

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-3.7105496490000007

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.309776198296849

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.916108393616938

> <JCHEM_PKA_STRONGEST_BASIC>
7.614003672477483

> <JCHEM_POLAR_SURFACE_AREA>
179.29000000000002

> <JCHEM_REFRACTIVITY>
101.5149

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-{[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11801

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rapastinel

> <SYNONYMS>
Rapastinel

$$$$