PC-Compounds ::= {
{
id {
id cid 56642897
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
element {
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
22,
22,
22
},
aid2 {
19,
22,
21,
4,
11,
15,
39,
6,
7,
12,
13,
8,
11,
14,
9,
10,
23,
9,
24,
25,
26,
27,
11,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
16,
40,
17,
18,
19,
41,
20,
42,
21,
21,
43,
44,
45,
46
},
order {
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 8,
bottom 11,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 10,
below 23,
parity any,
type tetrahedral
},
planar {
left 3,
ltop -1,
lbottom 4,
right 11,
rtop 6,
rbottom 10,
parity same,
type planar
},
planar {
left 15,
ltop 4,
lbottom 40,
right 16,
rtop 18,
rbottom 17,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 101137, 10, -4 },
{ 111137, 10, -4 },
{ 56137, 10, -4 },
{ 66137, 10, -4 },
{ 32369, 10, -4 },
{ 37147, 10, -4 },
{ 39735, 10, -4 },
{ 2342, 10, -3 },
{ 2, 10, 0 },
{ 53725, 10, -4 },
{ 51137, 10, -4 },
{ 33415, 10, -4 },
{ 23234, 10, -4 },
{ 34559, 10, -4 },
{ 71137, 10, -4 },
{ 81137, 10, -4 },
{ 86137, 10, -4 },
{ 86137, 10, -4 },
{ 96137, 10, -4 },
{ 96137, 10, -4 },
{ 101137, 10, -4 },
{ 96137, 10, -4 },
{ 39595, 10, -4 },
{ 17636, 10, -4 },
{ 25765, 10, -4 },
{ 18057, 10, -4 },
{ 14142, 10, -4 },
{ 59664, 10, -4 },
{ 55674, 10, -4 },
{ 39581, 10, -4 },
{ 34063, 10, -4 },
{ 27248, 10, -4 },
{ 25756, 10, -4 },
{ 1757, 10, -3 },
{ 20712, 10, -4 },
{ 2857, 10, -3 },
{ 32954, 10, -4 },
{ 40548, 10, -4 },
{ 69237, 10, -4 },
{ 68037, 10, -4 },
{ 83037, 10, -4 },
{ 83037, 10, -4 },
{ 99237, 10, -4 },
{ 90767, 10, -4 },
{ 93037, 10, -4 },
{ 101506, 10, -4 }
},
y {
{ -3025, 10, -3 },
{ -12929, 10, -4 },
{ -4269, 10, -4 },
{ -4269, 10, -4 },
{ 28965, 10, -4 },
{ 9479, 10, -4 },
{ 19139, 10, -4 },
{ 3559, 10, -4 },
{ 12956, 10, -4 },
{ 1405, 10, -3 },
{ 4391, 10, -4 },
{ 3891, 10, -3 },
{ 33032, 10, -4 },
{ -18, 10, -3 },
{ -12929, 10, -4 },
{ -12929, 10, -4 },
{ -2159, 10, -3 },
{ -4269, 10, -4 },
{ -2159, 10, -3 },
{ -4269, 10, -4 },
{ -12929, 10, -4 },
{ -3891, 10, -3 },
{ 1294, 10, -3 },
{ 1326, 10, -4 },
{ -218, 10, -3 },
{ 18844, 10, -4 },
{ 10924, 10, -4 },
{ 12273, 10, -4 },
{ 19936, 10, -4 },
{ 38262, 10, -4 },
{ 45076, 10, -4 },
{ 39558, 10, -4 },
{ 38696, 10, -4 },
{ 35554, 10, -4 },
{ 27368, 10, -4 },
{ 1425, 10, -4 },
{ -6169, 10, -4 },
{ -1785, 10, -4 },
{ 11, 10, -2 },
{ -18299, 10, -4 },
{ -26959, 10, -4 },
{ 11, 10, -2 },
{ 11, 10, -2 },
{ -3581, 10, -3 },
{ -44279, 10, -4 },
{ -4201, 10, -3 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
6,
7
},
aid2 {
14,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 625, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000001830000003040
00000000000000000000001E00180000000F0CC18006020000620400A803A07640021008002020
000808807000480800020001040000000048000881830080C00F80000000000000008000000000
000001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4E)-2-methoxy-4-[[(2E)-2-(1,7,7-trimethylnorbornan-2-ylid
ene)hydrazino]methylene]cyclohexa-2,5-dien-1-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4E)-2-methoxy-4-[[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1
]heptanylidene)hydrazinyl]methylidene]-1-cyclohexa-2,5-dienone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4E)-2-methoxy-4-[[(2E)-2-(1,7,7-trimethyl-2
-bicyclo[2.2.1]heptanylidene)hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4E)-2-methoxy-4-[[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1
]heptanylidene)hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4E)-2-methoxy-4-[[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1
]heptanylidene)hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4E)-2-methoxy-4-[[(N'E)-N
'-(1,7,7-trimethylnorbornan-2-ylidene)hydrazino]methylene]cyclohexa-2,5-dien-1
-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H24N2O2/c1-17(2)13-7-8-18(17,3)16(10-13)20-19-
11-12-5-6-14(21)15(9-12)22-4/h5-6,9,11,13,19H,7-8,10H2,1-4H3/b12-11+,20-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NVUXMKYURVNUQO-PBBJMKGWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.183778013"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H24N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2CCC1(C(=NNC=C3C=CC(=O)C(=C3)OC)C2)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2CCC1(/C(=N/N/C=C/3\C=CC(=O)C(=C3)OC)/C2)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 507, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.183778013"
}
},
count {
heavy-atom 22,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}