Mrv1652310211604362D          

 44 46  0  0  1  0            999 V2000
    1.2226    5.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    6.1585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2318    6.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    7.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    5.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    5.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    5.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    4.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    6.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    5.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    7.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    6.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    5.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895    5.8153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0703    5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    5.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1236    5.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    6.3220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    7.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    7.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    7.5825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8780    7.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094    7.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    8.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726    8.4054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    8.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    8.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    9.7490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0552   10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    9.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    9.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    8.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    9.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   10.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   10.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    9.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620   10.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   10.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   11.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   11.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016    4.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  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  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 31 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 19 44  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13067

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](NC(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1

> <INCHI_KEY>
GFJRASPBQLDRRY-TWTQBQJDSA-N

> <FORMULA>
C28H39N7O9

> <MOLECULAR_WEIGHT>
617.66

> <EXACT_MASS>
617.280925864

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.07895924754903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-(carbamoylmethyl)-2-(2-{[(2R,4S)-1-[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)propanamide

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-4.636536208333333

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.792793351123834

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.501496019667458

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9488762323832929

> <JCHEM_POLAR_SURFACE_AREA>
240.56999999999996

> <JCHEM_REFRACTIVITY>
152.5585

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rotigaptide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13067

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rotigaptide

> <SYNONYMS>
Rotigaptide

$$$$