PC-Compounds ::= {
{
id {
id cid 53316539
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
element {
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
30,
33,
32,
34,
12,
14,
47,
11,
17,
23,
26,
62,
7,
11,
12,
8,
35,
36,
9,
37,
38,
10,
39,
40,
11,
41,
42,
13,
17,
21,
15,
43,
44,
16,
45,
46,
18,
48,
49,
22,
19,
50,
51,
20,
52,
53,
23,
54,
55,
24,
56,
25,
57,
58,
59,
25,
60,
61,
27,
63,
64,
28,
29,
30,
65,
31,
66,
32,
32,
67,
68,
69,
70,
71,
72,
73
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 6426, 10, -3 },
{ 73321, 10, -4 },
{ 73321, 10, -4 },
{ 6426, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 68196, 10, -4 },
{ 60214, 10, -4 },
{ 79429, 10, -4 },
{ 75411, 10, -4 },
{ 75411, 10, -4 },
{ 79429, 10, -4 },
{ 60214, 10, -4 },
{ 68196, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 41291, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 75932, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 },
{ 78841, 10, -4 },
{ 72641, 10, -4 },
{ 66441, 10, -4 },
{ 101722, 10, -4 },
{ 103991, 10, -4 },
{ 95522, 10, -4 }
},
y {
{ 55173, 10, -4 },
{ 65173, 10, -4 },
{ -39827, 10, -4 },
{ -69827, 10, -4 },
{ 20173, 10, -4 },
{ -54827, 10, -4 },
{ -4948, 10, -3 },
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{ -19827, 10, -4 },
{ -64827, 10, -4 },
{ -9827, 10, -4 },
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{ 5173, 10, -4 },
{ -4948, 10, -3 },
{ -70173, 10, -4 },
{ 10173, 10, -4 },
{ -54618, 10, -4 },
{ -65035, 10, -4 },
{ 25173, 10, -4 },
{ 35173, 10, -4 },
{ 40173, 10, -4 },
{ 40173, 10, -4 },
{ 50173, 10, -4 },
{ 50173, 10, -4 },
{ 55173, 10, -4 },
{ 65173, 10, -4 },
{ 70173, 10, -4 },
{ -4469, 10, -3 },
{ -44782, 10, -4 },
{ -5568, 10, -3 },
{ -48782, 10, -4 },
{ -70872, 10, -4 },
{ -63974, 10, -4 },
{ -74871, 10, -4 },
{ -74964, 10, -4 },
{ -40653, 10, -4 },
{ -3375, 10, -3 },
{ -19001, 10, -4 },
{ -25903, 10, -4 },
{ -36727, 10, -4 },
{ -25653, 10, -4 },
{ -1875, 10, -3 },
{ -4001, 10, -4 },
{ -10903, 10, -4 },
{ -10653, 10, -4 },
{ -375, 10, -3 },
{ 10999, 10, -4 },
{ 4097, 10, -4 },
{ -4328, 10, -3 },
{ -76373, 10, -4 },
{ 4347, 10, -4 },
{ 1125, 10, -3 },
{ -51498, 10, -4 },
{ -68156, 10, -4 },
{ 23273, 10, -4 },
{ 19347, 10, -4 },
{ 2625, 10, -3 },
{ 37073, 10, -4 },
{ 37073, 10, -4 },
{ 53273, 10, -4 },
{ 65173, 10, -4 },
{ 71373, 10, -4 },
{ 65173, 10, -4 },
{ 64804, 10, -4 },
{ 73273, 10, -4 },
{ 75543, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
12,
13,
13,
17,
21,
22,
24,
27,
27,
28,
29,
30,
31
},
aid2 {
11,
17,
11,
12,
13,
17,
21,
22,
24,
25,
25,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 562, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 13
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B30000000000000000000000000000000000000003C60
C1000000000000B1F400001E00100000000C0CC19E0632C6F2C81400A003246244008288202122
200898A03EEC980D26E2C4F1DB84342A64D011CAE807B0D0D20E20000100000240004000020000
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3,4-dimethoxyphenyl)methyl]-N
'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3,4-dimethoxyphenyl)methyl]-N
'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,2
,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3,4-dimethoxyphenyl)methyl]-N
'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3,4-dimethoxyphenyl)methyl]-N
'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2,3,4-tetrahydroacridin-9-yl-[7-(veratrylamino)heptyl]am
ine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C29H39N3O2/c1-33-27-17-16-22(20-28(27)34-2)21-30-
18-10-4-3-5-11-19-31-29-23-12-6-8-14-25(23)32-26-15-9-7-13-24(26)29/h6,8,12,14
,16-17,20,30H,3-5,7,9-11,13,15,18-19,21H2,1-2H3,(H,31,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DECRHYMHDWBJQW-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 64, 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 "461.30422750"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C29H39N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "461.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C(C=C1)CNCCCCCCCNC2=C3CCCCC3=NC4=CC=CC=C42)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C(C=C1)CNCCCCCCCNC2=C3CCCCC3=NC4=CC=CC=C42)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 554, 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 "461.30422750"
}
},
count {
heavy-atom 34,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}