Mrv1652306031608352D          

 36 38  0  0  0  0            999 V2000
    0.3488    7.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    8.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704   11.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    6.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    7.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    8.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    9.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    9.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   10.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   13.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   14.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    7.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   13.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   11.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    8.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   10.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   12.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   14.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   13.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   11.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   11.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   15.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    8.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   12.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   15.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   14.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   10.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   10.5887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    7.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003   10.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    7.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902   12.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   15.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 16  3  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 22  1  0  0  0  0
 26 13  1  0  0  0  0
 26 23  1  0  0  0  0
 27 19  1  4  0  0  0
 27 24  2  0  0  0  0
 28 20  1  0  0  0  0
 28 25  2  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
 30 18  1  0  0  0  0
 31 22  1  4  0  0  0
 31 30  2  0  0  0  0
 32  4  1  0  0  0  0
 32  5  1  0  0  0  0
 32 14  1  0  0  0  0
 33 16  2  0  0  0  0
 34 23  2  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044799

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CCCNC(=O)C1=CC=C(C=C1)N=NC(C(C)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N7O4/c1-4-32(5-2)14-6-13-26-23(34)17-7-9-18(10-8-17)30-31-22(16(3)33)24(35)27-19-11-12-20-21(15-19)29-25(36)28-20/h7-12,15,22H,4-6,13-14H2,1-3H3,(H,26,34)(H,27,35)(H2,28,29,36)

> <INCHI_KEY>
CLMHFPYRSACVJX-UHFFFAOYSA-N

> <FORMULA>
C25H31N7O4

> <MOLECULAR_WEIGHT>
493.568

> <EXACT_MASS>
493.243752506

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.65774472891043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(4-{[3-(diethylamino)propyl]carbamoyl}phenyl)diazen-1-yl]-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxobutanimidic acid

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
1.052822491500153

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.827198684465122

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3636553620044953

> <JCHEM_PKA_STRONGEST_BASIC>
9.483971950550133

> <JCHEM_POLAR_SURFACE_AREA>
155.62999999999997

> <JCHEM_REFRACTIVITY>
139.95490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4-{[3-(diethylamino)propyl]carbamoyl}phenyl)diazen-1-yl]-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(4-(diethylaminopropylcarbamoyl)phenylazo)-3-oxo-N-(2,3-dihydro-2-oxobenzimidazol-5-yl)butyramide

$$$$