7768
  -OEChem-01170813042D

 19 19  0     0  0  0  0  0  0999 V2000
    2.0000   -0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    1.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    0.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    1.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    1.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -0.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    1.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    0.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -1.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7768

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
90.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABYAAAAAAAAAAHgAQAAAACADBgAQAAALAAAAIAAEQEAAAAAAAAAAAAIEIAAAAABIAgAAEAAAAFgCAAAEYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
azepan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-azepanone

> <PUBCHEM_IUPAC_NAME>
azepan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azepan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
azepan-2-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)/f/h7H

> <PUBCHEM_CACTVS_XLOGP>
0.4

> <PUBCHEM_EXACT_MASS>
113.084064

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO

> <PUBCHEM_MOLECULAR_WEIGHT>
113.15764

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=O)NCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=O)NCC1

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
113.084064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
412917

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
DTP/NCI

> <PUBCHEM_EXT_DATASOURCE_REGID>
117393

> <PUBCHEM_SUBSTANCE_COMMENT>
Development Therapeutics Program NCI/NIH

> <PUBCHEM_SUBSTANCE_SYNONYM>
.epsilon.-Caprolactam
.omega.-Caprolactam
1,6-Hexolactam
1-Aza-2-cycloheptanone
105-60-2
2-Azacycloheptanone
2-Ketohexamethylenimine
2-Oxohexamethylenimine
2-Perhydroazepinone
2H-Azepin-2-one, hexahydro-
2H-Azepin-7-one, hexahydro-
6-Caprolactam
6-Hexanelactam
Aminocaproic lactam
Caprolactam
Caprolactam monomer
Caprolattame
Cyclohexanone iso-oxime
Epsylon kaprolaktam
Hexahydro-2-azepinone
Hexahydro-2H-azepin-2-one
Hexamethylenimine, 2-oxo-
Hexanoic acid, 6-amino-, cyclic lactam
Hexanoic acid, 6-amino-, lactam
Hexanone isoxime
Hexanonisoxim
NCI-C50646
NSC117393
e-Kaprolaktam

> <PUBCHEM_GENERIC_REGISTRY_NAME>
105-60-2

> <PUBCHEM_XREF_EXT_ID>
NSC117393

> <PUBCHEM_EXT_DATASOURCE_URL>
http://dtp.nci.nih.gov/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://dtp.nci.nih.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=117393

> <PUBCHEM_CID_ASSOCIATIONS>
7768  1

$$$$