Mrv0541 02231216032D          

 58 60  0  0  1  0            999 V2000
   -4.4132    6.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    7.6506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    7.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    8.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    8.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    7.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    7.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    7.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    5.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    6.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    5.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1916    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205    7.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    5.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0495    6.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7639    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4784    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    5.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073    6.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218    5.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3363    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0508    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7652    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7652    7.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797    5.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1942    6.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9086    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6231    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3376    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0521    6.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3376    5.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1942    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9086    7.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797    7.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218    5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3363    4.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073    4.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0495    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639    7.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    7.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    4.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    4.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    5.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    6.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 25 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 19 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
  7 55  4  0  0  0  0
  4 55  4  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
  2 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02223

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=Nc2ncc(CCC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)c2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C35H41N8O15/c36-35-42-28-27(30(50)43-35)18(15-37-28)6-3-16-1-4-17(5-2-16)29(49)41-22(34(57)58)9-13-25(46)39-20(32(53)54)7-11-23(44)38-19(31(51)52)8-12-24(45)40-21(33(55)56)10-14-26(47)48/h1-2,4-5,15,19-22H,3,6-14H2,(H,38,44)(H,39,46)(H,40,45)(H,41,49)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H3,36,37,42,43,50)/t19-,20+,21+,22-/m1/s1

> <INCHI_KEY>
InChIKey=UQPYXDMJABUDJG-CLAROIROSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
79.06696479966503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
813.269137682

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H41N8O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4R)-4-[(4S)-4-[(4R)-4-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-2.202128989666666

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
813.7446

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.25629188337314

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8125512791867986

> <JCHEM_POLAR_SURFACE_AREA>
387.56

> <JCHEM_REFRACTIVITY>
192.73870000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ly231514 tetra glu

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02223

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ly231514 Tetra Glu

$$$$