11640916
  -OEChem-09272313163D

 61 64  0     1  0  0  0  0  0999 V2000
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   -2.9956    0.4825   -0.9666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.8070    0.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    2.0071   -0.6968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -1.8097   -0.4654 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1668   -1.4264    0.3695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6820   -0.4338    0.1478 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6183    3.7186    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6663    1.5927   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5801   -2.1464    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676   -1.3373    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18481

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MTQZSJFDXWEENV-TUFLPTIASA-N/SDF?record_type=3d

> <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

$$$$