Mrv1909 12011922092D          

 36 36  0  0  0  0            999 V2000
    0.7144    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 15 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
 19 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  1  0  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  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15199

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCCNC(N)=N)C(=O)NCCCN1CCN(CCCNC(=O)[C@@H](N)CCCNC(N)=N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1

> <INCHI_KEY>
HRDUUSCYRPOMSO-ROUUACIJSA-N

> <FORMULA>
C22H48N12O2

> <MOLECULAR_WEIGHT>
512.708

> <EXACT_MASS>
512.402318834

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.69565775192678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-N-[3-(4-{3-[(2S)-2-amino-5-carbamimidamidopentanamido]propyl}piperazin-1-yl)propyl]-5-carbamimidamidopentanamide

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-4.330277297333333

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA_STRONGEST_BASIC>
12.505220212154937

> <JCHEM_POLAR_SURFACE_AREA>
240.52

> <JCHEM_REFRACTIVITY>
163.11499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10a,11-tetrahydroxy-10,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15199

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ciraparantag

> <SYNONYMS>
Ciraparantag; Ciraparantagum

$$$$