Mrv1652306031609112D          

 28 29  0  0  0  0            999 V2000
    5.5386    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4699    3.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5809    2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6541    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9675    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7926    2.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0493    3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    2.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    2.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813    3.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    1.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    3.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 21 13  1  4  0  0  0
 21 19  2  0  0  0  0
 22 14  1  4  0  0  0
 22 20  2  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012928

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=NCCCCCCN=C(O)N1CCCCCC1=O)N1CCCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34N4O4/c25-17-11-5-3-9-15-23(17)19(27)21-13-7-1-2-8-14-22-20(28)24-16-10-4-6-12-18(24)26/h1-16H2,(H,21,27)(H,22,28)

> <INCHI_KEY>
YOVRNJUIHVNXCB-UHFFFAOYSA-N

> <FORMULA>
C20H34N4O4

> <MOLECULAR_WEIGHT>
394.516

> <EXACT_MASS>
394.258005591

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18681117392272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-{[hydroxy(2-oxoazepan-1-yl)methylidene]amino}hexyl)-2-oxoazepane-1-carboximidic acid

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
3.310676789333333

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6712640300489925

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0695440385808483

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0668293151510363

> <JCHEM_POLAR_SURFACE_AREA>
105.80000000000001

> <JCHEM_REFRACTIVITY>
106.98479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-{[hydroxy(2-oxoazepan-1-yl)methylidene]amino}hexyl)-2-oxoazepane-1-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Azepine-1-carboxamide, N,N'-1,6-hexanediylbis[hexahydro-2-oxo-

> <CAS>
5888-87-9

> <SYNONYMS>
N,N'-hexane-1,6-diylbis(hexahydro-2-oxo-1H-azepine-1-carboxamide)

$$$$