PC-Compounds ::= {
{
id {
id cid 70630529
},
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,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
element {
o,
o,
o,
o,
o,
n,
c,
c,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24
},
aid2 {
19,
22,
25,
54,
26,
55,
25,
26,
14,
20,
21,
8,
9,
12,
13,
10,
27,
28,
11,
29,
30,
11,
31,
32,
33,
34,
14,
35,
36,
15,
16,
37,
38,
17,
39,
18,
40,
19,
41,
19,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
24,
25,
52,
26,
53
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 23,
ltop 25,
lbottom 52,
right 24,
rtop 53,
rbottom 26,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 38492, 10, -4 },
{ 6972, 10, -4 },
{ 50274, 10, -4 },
{ 15632, 10, -4 },
{ 41613, 10, -4 },
{ 12039, 10, -4 },
{ 38492, 10, -4 },
{ 48492, 10, -4 },
{ 35401, 10, -4 },
{ 51582, 10, -4 },
{ 43492, 10, -4 },
{ 28981, 10, -4 },
{ 38492, 10, -4 },
{ 2155, 10, -3 },
{ 47152, 10, -4 },
{ 29831, 10, -4 },
{ 47152, 10, -4 },
{ 29831, 10, -4 },
{ 38492, 10, -4 },
{ 4608, 10, -4 },
{ 996, 10, -3 },
{ 47152, 10, -4 },
{ 24293, 10, -4 },
{ 32953, 10, -4 },
{ 15632, 10, -4 },
{ 41613, 10, -4 },
{ 47843, 10, -4 },
{ 54556, 10, -4 },
{ 32301, 10, -4 },
{ 29737, 10, -4 },
{ 57246, 10, -4 },
{ 54682, 10, -4 },
{ 4764, 10, -3 },
{ 39343, 10, -4 },
{ 24095, 10, -4 },
{ 31892, 10, -4 },
{ 26435, 10, -4 },
{ 18639, 10, -4 },
{ 52521, 10, -4 },
{ 24462, 10, -4 },
{ 52521, 10, -4 },
{ 24462, 10, -4 },
{ 8756, 10, -4 },
{ 0, 10, 0 },
{ 459, 10, -4 },
{ 3895, 10, -4 },
{ 8671, 10, -4 },
{ 16024, 10, -4 },
{ 44052, 10, -4 },
{ 52521, 10, -4 },
{ 50252, 10, -4 },
{ 24293, 10, -4 },
{ 32953, 10, -4 },
{ 1603, 10, -4 },
{ 55643, 10, -4 }
},
y {
{ 10369, 10, -4 },
{ 105365, 10, -4 },
{ 100365, 10, -4 },
{ 90365, 10, -4 },
{ 115365, 10, -4 },
{ 5088, 10, -3 },
{ 50369, 10, -4 },
{ 50369, 10, -4 },
{ 5988, 10, -3 },
{ 5988, 10, -3 },
{ 65758, 10, -4 },
{ 47279, 10, -4 },
{ 40369, 10, -4 },
{ 5397, 10, -3 },
{ 35369, 10, -4 },
{ 35369, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 20369, 10, -4 },
{ 57572, 10, -4 },
{ 41099, 10, -4 },
{ 5369, 10, -4 },
{ 105365, 10, -4 },
{ 100365, 10, -4 },
{ 100365, 10, -4 },
{ 105365, 10, -4 },
{ 44203, 10, -4 },
{ 4908, 10, -3 },
{ 65249, 10, -4 },
{ 57358, 10, -4 },
{ 57358, 10, -4 },
{ 65249, 10, -4 },
{ 70365, 10, -4 },
{ 70365, 10, -4 },
{ 43462, 10, -4 },
{ 41805, 10, -4 },
{ 57788, 10, -4 },
{ 59445, 10, -4 },
{ 38469, 10, -4 },
{ 38469, 10, -4 },
{ 22269, 10, -4 },
{ 22269, 10, -4 },
{ 62179, 10, -4 },
{ 6172, 10, -3 },
{ 52964, 10, -4 },
{ 42388, 10, -4 },
{ 35034, 10, -4 },
{ 3981, 10, -3 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 111565, 10, -4 },
{ 94165, 10, -4 },
{ 102265, 10, -4 },
{ 103465, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
15,
16,
17,
18
},
aid2 {
15,
16,
17,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 357, 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 6
},
{
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 2
},
{
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 7
},
{
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 '00000371E07A38000000000000000000000000000001800000003000
00000000000000010000001E00000800000E04C19806320E83000600880220D208000208002020
000888000E08C80C262284B11A84302024C01108B98790C0F00FA0000000000000004000000000
000000000000000000'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 "fumaric
acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethyl-ethanamine"
},
{
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 "(E)-2-butenedioic
acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine"
},
{
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 "(E)-but-2-enedioic
acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine"
},
{
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 "(E)-but-2-enedioic
acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine"
},
{
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 "(E)-but-2-enedioic
acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethyl-ethanamine"
},
{
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 "fumaric
acid;2-[1-(4-methoxyphenyl)cyclopentyl]ethyl-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H25NO.C4H4O4/c1-17(2)13-12-16(10-4-5-11-16)14-
6-8-15(18-3)9-7-14;5-3(6)1-2-4(7)8/h6-9H,4-5,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)
/b;2-1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PAEXKCLJTIPCIW-WLHGVMLRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "363.20457303"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H29NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "363.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCC1(CCCC1)C2=CC=C(C=C2)OC.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCC1(CCCC1)C2=CC=C(C=C2)OC.C(=C/C(=O)O)\C(=O)O"
},
{
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 { 871, 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 "363.20457303"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}