PC-Compounds ::= {
{
id {
id cid 53319175
},
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,
74,
75,
76
},
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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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,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
34,
34,
34,
35,
35,
35
},
aid2 {
31,
34,
33,
35,
12,
15,
50,
11,
19,
24,
27,
65,
7,
11,
12,
8,
36,
37,
9,
38,
39,
10,
40,
41,
11,
42,
43,
13,
19,
22,
15,
16,
44,
45,
46,
47,
17,
48,
49,
18,
51,
52,
20,
53,
54,
23,
21,
55,
56,
24,
57,
58,
25,
59,
26,
60,
61,
62,
26,
63,
64,
28,
66,
67,
29,
30,
31,
68,
32,
69,
33,
33,
70,
71,
72,
73,
74,
75,
76
},
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,
single,
single,
single,
single,
single,
single,
double,
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,
74,
75,
76
},
conformers {
{
x {
{ 124603, 10, -4 },
{ 124603, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 89962, 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 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 133263, 10, -4 },
{ 124603, 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 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 41291, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 79181, 10, -4 },
{ 75196, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 95331, 10, -4 },
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{ 93252, 10, -4 },
{ 107282, 10, -4 },
{ 136363, 10, -4 },
{ 138632, 10, -4 },
{ 130163, 10, -4 },
{ 130803, 10, -4 },
{ 124603, 10, -4 },
{ 118403, 10, -4 }
},
y {
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{ 57673, 10, -4 },
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{ -67327, 10, -4 },
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{ -22327, 10, -4 },
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{ -7327, 10, -4 },
{ -2327, 10, -4 },
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{ 7673, 10, -4 },
{ 12673, 10, -4 },
{ -4698, 10, -3 },
{ -67673, 10, -4 },
{ 22673, 10, -4 },
{ -52118, 10, -4 },
{ -62535, 10, -4 },
{ 37673, 10, -4 },
{ 42673, 10, -4 },
{ 37673, 10, -4 },
{ 52673, 10, -4 },
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{ 57673, 10, -4 },
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{ 67673, 10, -4 },
{ -4219, 10, -3 },
{ -42282, 10, -4 },
{ -5318, 10, -3 },
{ -46282, 10, -4 },
{ -68372, 10, -4 },
{ -61474, 10, -4 },
{ -72371, 10, -4 },
{ -72464, 10, -4 },
{ -16501, 10, -4 },
{ -23403, 10, -4 },
{ -38153, 10, -4 },
{ -3125, 10, -3 },
{ -23153, 10, -4 },
{ -1625, 10, -3 },
{ -34227, 10, -4 },
{ -1501, 10, -4 },
{ -8403, 10, -4 },
{ -8153, 10, -4 },
{ -125, 10, -3 },
{ 13499, 10, -4 },
{ 6597, 10, -4 },
{ 6847, 10, -4 },
{ 1375, 10, -3 },
{ -4078, 10, -3 },
{ -73873, 10, -4 },
{ 28499, 10, -4 },
{ 21597, 10, -4 },
{ -48998, 10, -4 },
{ -65656, 10, -4 },
{ 24573, 10, -4 },
{ 43499, 10, -4 },
{ 36597, 10, -4 },
{ 31473, 10, -4 },
{ 55773, 10, -4 },
{ 63873, 10, -4 },
{ 37304, 10, -4 },
{ 45773, 10, -4 },
{ 48043, 10, -4 },
{ 67673, 10, -4 },
{ 73873, 10, -4 },
{ 67673, 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,
19,
22,
23,
25,
28,
28,
29,
30,
31,
32
},
aid2 {
11,
19,
11,
12,
13,
19,
22,
23,
25,
26,
26,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 576, 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 14
},
{
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)octane-1,8-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)octane-1,8-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)octane-1,8-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)octane-1,8-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)octane-1,8-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-[8-(veratrylamino)octyl]ami
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H41N3O2/c1-34-28-18-17-23(21-29(28)35-2)22-31-
19-11-5-3-4-6-12-20-32-30-24-13-7-9-15-26(24)33-27-16-10-8-14-25(27)30/h7,9,13
,15,17-18,21,31H,3-6,8,10-12,14,16,19-20,22H2,1-2H3,(H,32,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GPCBLOVWOCSGGF-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 { 69, 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 "475.31987756"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H41N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.7"
},
{
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)CNCCCCCCCCNC2=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)CNCCCCCCCCNC2=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 "475.31987756"
}
},
count {
heavy-atom 35,
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
}
}
}