Mrv1718001051816102D          

 55 54  0  0  0  0            999 V2000
    2.7055   -1.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    0.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -1.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    0.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -1.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9475    0.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6803    1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942    0.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.0376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.0376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -1.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -0.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292    0.0376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    2.5176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -0.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3942    0.0376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770   -0.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7055   -0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0770   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -0.3757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4904    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1503   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153   -0.3757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7055    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9475    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6803   -0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6803    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 25  2  0  0  0  0
  3 28  2  0  0  0  0
  4 32  2  0  0  0  0
  5 35  2  0  0  0  0
  6 41  2  0  0  0  0
  7 46  2  0  0  0  0
  8 45  2  0  0  0  0
  9 45  1  0  0  0  0
 10 52  2  0  0  0  0
 11 54  2  0  0  0  0
 12 54  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 26  1  0  0  0  0
 14 24  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 32  1  0  0  0  0
 16 25  1  0  0  0  0
 16 39  1  0  0  0  0
 17 33  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 46  1  0  0  0  0
 19 41  1  0  0  0  0
 20 49  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  1  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 31  1  1  0  0  0
 26 30  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  6  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 38  1  1  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 35 36  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  0  0  0  0
 38 44  1  0  0  0  0
 39 45  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  0  0  0  0
 44 50  1  0  0  0  0
 44 51  1  0  0  0  0
 46 49  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002605

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.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.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/t19-,20-,21-,26-,27-;/m0./s1

> <INCHI_KEY>
NYGCNONRVCGHAT-UFIKZEAMSA-N

> <FORMULA>
C34H59N9O12

> <MOLECULAR_WEIGHT>
785.897

> <EXACT_MASS>
785.428318376

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
75.32980864181044

> <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; 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>
acetic acid; {[(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>
DBSALT002605

> <NAME>
Larazotide acetate

> <DRUG_DRUGBANK_ID>
DB05645

> <DRUG_NAME>
Larazotide

> <CAS_NUMBER>
881851-50-9

> <UNII>
FO8S2IW40N

$$$$