Mrv1652310201623162D          

 44 47  0  0  1  0            999 V2000
    0.5904   -3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.8004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6471   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    0.4131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3567    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    1.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    1.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5848    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    1.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    0.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510    0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385   -0.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2522   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197   -1.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -1.4574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -2.2420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4366   -2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -3.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -1.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449    2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    3.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    2.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572    2.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    2.8617    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  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 16  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  5 27  1  0  0  0  0
 24 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 13 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  9 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 39 44  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12054

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1

> <INCHI_KEY>
VYCMAAOURFJIHD-PJNXIOHISA-N

> <FORMULA>
C31H42N6O7

> <MOLECULAR_WEIGHT>
610.712

> <EXACT_MASS>
610.311497716

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.80263519673849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R,6S,9R,12R,17aS)-9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-3-(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.8449524193333318

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.680539626700728

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.044944683369428

> <JCHEM_POLAR_SURFACE_AREA>
189.79999999999998

> <JCHEM_REFRACTIVITY>
158.58619999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6S,9R,12R,17aS)-9-(1H-indol-3-ylmethyl)-3-isopropyl-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12054

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BQ-123

> <SALTS>
Bq 123 Sodium

$$$$