PC-Compounds ::= {
{
id {
id cid 53304408
},
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
},
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,
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,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
27,
30,
29,
31,
12,
15,
40,
11,
14,
20,
23,
53,
7,
11,
12,
8,
32,
33,
9,
34,
35,
10,
36,
37,
11,
38,
39,
13,
14,
18,
19,
16,
41,
42,
17,
43,
44,
20,
45,
46,
21,
47,
22,
48,
49,
50,
22,
51,
52,
24,
54,
55,
25,
26,
27,
56,
28,
57,
29,
29,
58,
59,
60,
61,
62,
63,
64
},
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,
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
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 72641, 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 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 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 },
{ 41291, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 7801, 10, -3 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 89962, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 119042, 10, -4 },
{ 121312, 10, -4 },
{ 112842, 10, -4 },
{ 113482, 10, -4 },
{ 107282, 10, -4 },
{ 101082, 10, -4 }
},
y {
{ 22673, 10, -4 },
{ 42673, 10, -4 },
{ -22327, 10, -4 },
{ -52327, 10, -4 },
{ 12673, 10, -4 },
{ -37327, 10, -4 },
{ -3198, 10, -3 },
{ -37118, 10, -4 },
{ -47535, 10, -4 },
{ -52673, 10, -4 },
{ -47327, 10, -4 },
{ -32327, 10, -4 },
{ -37327, 10, -4 },
{ -47327, 10, -4 },
{ -17327, 10, -4 },
{ -7327, 10, -4 },
{ -2327, 10, -4 },
{ -3198, 10, -3 },
{ -52673, 10, -4 },
{ 7673, 10, -4 },
{ -37118, 10, -4 },
{ -47535, 10, -4 },
{ 22673, 10, -4 },
{ 27673, 10, -4 },
{ 22673, 10, -4 },
{ 37673, 10, -4 },
{ 27673, 10, -4 },
{ 42673, 10, -4 },
{ 37673, 10, -4 },
{ 27673, 10, -4 },
{ 52673, 10, -4 },
{ -2719, 10, -3 },
{ -27282, 10, -4 },
{ -3818, 10, -3 },
{ -31282, 10, -4 },
{ -53372, 10, -4 },
{ -46474, 10, -4 },
{ -57371, 10, -4 },
{ -57463, 10, -4 },
{ -19227, 10, -4 },
{ -23153, 10, -4 },
{ -1625, 10, -3 },
{ -1501, 10, -4 },
{ -8403, 10, -4 },
{ -8153, 10, -4 },
{ -125, 10, -3 },
{ -2578, 10, -3 },
{ -58873, 10, -4 },
{ 13499, 10, -4 },
{ 6597, 10, -4 },
{ -33998, 10, -4 },
{ -50656, 10, -4 },
{ 9573, 10, -4 },
{ 28499, 10, -4 },
{ 21597, 10, -4 },
{ 16473, 10, -4 },
{ 40773, 10, -4 },
{ 48873, 10, -4 },
{ 22304, 10, -4 },
{ 30773, 10, -4 },
{ 33043, 10, -4 },
{ 52673, 10, -4 },
{ 58873, 10, -4 },
{ 52673, 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,
14,
18,
19,
21,
24,
24,
25,
26,
27,
28
},
aid2 {
11,
14,
11,
12,
13,
14,
18,
19,
21,
22,
22,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 519, 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 10
},
{
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)butane-1,4-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)butane-1,4-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)butane-1,4-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)butane-1,4-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)butane-1,4-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-[4-(veratrylamino)butyl]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/C26H33N3O2/c1-30-24-14-13-19(17-25(24)31-2)18-27-
15-7-8-16-28-26-20-9-3-5-11-22(20)29-23-12-6-4-10-21(23)26/h3,5,9,11,13-14,17,
27H,4,6-8,10,12,15-16,18H2,1-2H3,(H,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NNXKOOIDENOEBF-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 { 51, 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 "419.25727730"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H33N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.6"
},
{
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)CNCCCCNC2=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)CNCCCCNC2=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 "419.25727730"
}
},
count {
heavy-atom 31,
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
}
}
}