Mrv2304 09272317162D          

 26 29  0  0  1  0            999 V2000
   -2.9909    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    0.7427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3348    0.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    0.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6938    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319    1.5273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8249    1.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    1.5273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1840    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8402    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
  4  3  1  1  0  0  0
  4  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
  4 24  1  0  0  0  0
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  1 25  1  0  0  0  0
 11 26  2  0  0  0  0
  7 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18481

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CC[C@@H]2NCC3=CC=CC(CN[C@H]4CCCC[C@@H]4NCCN[C@H]2C1)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2/t18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
MTQZSJFDXWEENV-TUFLPTIASA-N

> <FORMULA>
C21H35N5

> <MOLECULAR_WEIGHT>
357.546

> <EXACT_MASS>
357.289246147

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.866390847387608

> <JCHEM_AVERAGE_POLARIZABILITY>
42.705864126231134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,9S,14S,19S)-3,10,13,20,26-pentaazatetracyclo[20.3.1.0^{4,9}.0^{14,19}]hexacosa-1(26),22,24-triene

> <JCHEM_LOGP>
1.9638209290000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.278966576219977

> <JCHEM_POLAR_SURFACE_AREA>
61.01

> <JCHEM_REFRACTIVITY>
104.99929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S,9S,14S,19S)-3,10,13,20,26-pentaazatetracyclo[20.3.1.0^{4,9}.0^{14,19}]hexacosa-1(26),22,24-triene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18481

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Avasopasem

> <SYNONYMS>
(4AS,13AS,17AS,21AS)-1,2,3,4,4A,5,6,12,13,13A,14,15,16,17,17A,18,19,20,21,21A-EICOSAHYDRO-11,7-NITRILO-7H-DIBENZO(B,H)(1,4,7,10)TETRAAZACYCLOHEPTADECINE

> <SALTS>
Rucosopasem manganese

$$$$