Mrv1718001051816082D          

 51 51  0  0  0  0            999 V2000
    3.8985   -1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    2.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927   -2.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    0.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -0.3801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    0.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691   -1.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.3801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    0.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    2.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9530   -0.3801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0883    0.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735   -0.4448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8985   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2735   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.3801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6618    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0838   -1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -0.3801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8985    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3765   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  2  0  0  0  0
  3 26  2  0  0  0  0
  4 30  2  0  0  0  0
  5 33  2  0  0  0  0
  6 39  2  0  0  0  0
  7 43  2  0  0  0  0
  8 44  2  0  0  0  0
  9 44  1  0  0  0  0
 10 50  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 30  1  0  0  0  0
 14 23  1  0  0  0  0
 14 37  1  0  0  0  0
 15 31  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 43  1  0  0  0  0
 17 39  1  0  0  0  0
 18 47  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  1  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  1  1  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  6  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 36  1  1  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 33 34  1  0  0  0  0
 34 38  1  6  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 43 47  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05645

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/t19-,20-,21-,26-,27-/m0/s1

> <INCHI_KEY>
ORFLZNAGUTZRLQ-ZMBVWFSWSA-N

> <FORMULA>
C32H55N9O10

> <MOLECULAR_WEIGHT>
725.845

> <EXACT_MASS>
725.407189007

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.32462495905634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}acetic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-6.165318532800576

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.771256265402588

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.434599798967004

> <JCHEM_PKA_STRONGEST_BASIC>
7.838871865152381

> <JCHEM_POLAR_SURFACE_AREA>
301.31999999999994

> <JCHEM_REFRACTIVITY>
180.0639000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05645

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Larazotide

> <SYNONYMS>
Larazotide

> <SALTS>
Larazotide acetate

$$$$