Mrv0541 02231218132D          

 39 42  0  0  1  0            999 V2000
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    2.7805    2.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088   -2.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1789   -3.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -2.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481   -0.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -3.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    1.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6833   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901   -1.6872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0933    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -3.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    3.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -4.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -4.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -4.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    4.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    3.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339   -3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5 38  1  0  0  0  0
  6 38  2  0  0  0  0
  7 16  1  0  0  0  0
 18  7  1  6  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 20  1  0  0  0  0
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 24 29  2  0  0  0  0
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 34 35  2  0  0  0  0
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 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05796

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)CC1(CCCC1)C(=O)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/t24-,25+/m1/s1

> <INCHI_KEY>
XMQODGUTLZXUGZ-RPBOFIJWSA-N

> <FORMULA>
C31H38N2O6

> <MOLECULAR_WEIGHT>
534.6432

> <EXACT_MASS>
534.272986958

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992499081587616

> <JCHEM_AVERAGE_POLARIZABILITY>
57.415661827542785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S)-3-{1-[(2R)-3-ethoxy-3-oxo-2-(2-phenylethyl)propyl]cyclopentaneamido}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
5.0066087910000014

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.616455082567802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.876837915004143

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0548329070203601

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
145.9397

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05796

> <SECONDARY_ACCESSION_NUMBERS>
DB12995

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Daglutril

> <SYNONYMS>
((3S)-3-{1-((2R)-2-Ethoxycarbonyl-4-phenylbutyl)cyclopentanecarboxamido}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetic acid; Daglutril

$$$$