Mrv1652306031608362D          

 50 53  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    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
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   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
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 14 12  1  0  0  0  0
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 23  5  1  0  0  0  0
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 49 30  1  0  0  0  0
 50 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044831

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CCCN=C1NC(NC2=CC=C(C=C2)N=NC(C(C)=O)C(O)=NC2=CC3=C(C=C2)N=C(O)N3)=NC(N1)=NCCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C34H49N13O3/c1-6-46(7-2)20-10-18-35-31-41-32(36-19-11-21-47(8-3)9-4)43-33(42-31)38-24-12-14-25(15-13-24)44-45-29(23(5)48)30(49)37-26-16-17-27-28(22-26)40-34(50)39-27/h12-17,22,29H,6-11,18-21H2,1-5H3,(H,37,49)(H2,39,40,50)(H3,35,36,38,41,42,43)

> <INCHI_KEY>
XNZJIECTWUBCJT-UHFFFAOYSA-N

> <FORMULA>
C34H49N13O3

> <MOLECULAR_WEIGHT>
687.854

> <EXACT_MASS>
687.40813249

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
78.35103972343774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(4-{[4,6-bis({[3-(diethylamino)propyl]imino})-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]amino}phenyl)diazen-1-yl]-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxobutanimidic acid

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
1.7731166485240952

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.509303099034595

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.905669100546998

> <JCHEM_PKA_STRONGEST_BASIC>
9.993155968402299

> <JCHEM_POLAR_SURFACE_AREA>
202.94

> <JCHEM_REFRACTIVITY>
199.4511

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4-{[4,6-bis({[3-(diethylamino)propyl]imino})-1,5-dihydro-1,3,5-triazin-2-yl]amino}phenyl)diazen-1-yl]-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[[4[[4,6-bis[[3-(diethylamino)propyl]amino]-1,3,5-triazine-2-yl]amino]phenyl]azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutanamide

> <CAS>
98809-11-1

$$$$