PC-Compounds ::= {
{
id {
id cid 53304409
},
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
},
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,
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,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
31,
31,
31,
32,
32,
32
},
aid2 {
28,
31,
30,
32,
12,
14,
41,
11,
15,
21,
24,
56,
7,
11,
12,
8,
33,
34,
9,
35,
36,
10,
37,
38,
11,
39,
40,
13,
15,
19,
16,
42,
43,
20,
17,
44,
45,
18,
46,
47,
21,
48,
49,
22,
50,
23,
51,
52,
53,
23,
54,
55,
25,
57,
58,
26,
27,
28,
59,
29,
60,
30,
30,
61,
62,
63,
64,
65,
66,
67
},
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,
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
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 81301, 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 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 107282, 10, -4 },
{ 72641, 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 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 67272, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 95331, 10, -4 },
{ 67272, 10, -4 },
{ 67272, 10, -4 },
{ 104182, 10, -4 },
{ 112651, 10, -4 },
{ 110382, 10, -4 },
{ 75741, 10, -4 },
{ 67272, 10, -4 },
{ 69541, 10, -4 }
},
y {
{ 47673, 10, -4 },
{ 57673, 10, -4 },
{ -32327, 10, -4 },
{ -62327, 10, -4 },
{ 12673, 10, -4 },
{ -47327, 10, -4 },
{ -4198, 10, -3 },
{ -47118, 10, -4 },
{ -57535, 10, -4 },
{ -62673, 10, -4 },
{ -57327, 10, -4 },
{ -42327, 10, -4 },
{ -47327, 10, -4 },
{ -27327, 10, -4 },
{ -57327, 10, -4 },
{ -17327, 10, -4 },
{ -12327, 10, -4 },
{ -2327, 10, -4 },
{ -4198, 10, -3 },
{ -62673, 10, -4 },
{ 2673, 10, -4 },
{ -47118, 10, -4 },
{ -57535, 10, -4 },
{ 17673, 10, -4 },
{ 27673, 10, -4 },
{ 32673, 10, -4 },
{ 32673, 10, -4 },
{ 42673, 10, -4 },
{ 42673, 10, -4 },
{ 47673, 10, -4 },
{ 42673, 10, -4 },
{ 62673, 10, -4 },
{ -3719, 10, -3 },
{ -37282, 10, -4 },
{ -4818, 10, -3 },
{ -41282, 10, -4 },
{ -63372, 10, -4 },
{ -56474, 10, -4 },
{ -67371, 10, -4 },
{ -67464, 10, -4 },
{ -29227, 10, -4 },
{ -33153, 10, -4 },
{ -2625, 10, -3 },
{ -11501, 10, -4 },
{ -18403, 10, -4 },
{ -18153, 10, -4 },
{ -1125, 10, -3 },
{ 3499, 10, -4 },
{ -3403, 10, -4 },
{ -3578, 10, -3 },
{ -68873, 10, -4 },
{ -3153, 10, -4 },
{ 375, 10, -3 },
{ -43998, 10, -4 },
{ -60656, 10, -4 },
{ 15773, 10, -4 },
{ 11847, 10, -4 },
{ 1875, 10, -3 },
{ 29573, 10, -4 },
{ 29573, 10, -4 },
{ 45773, 10, -4 },
{ 37304, 10, -4 },
{ 39573, 10, -4 },
{ 48043, 10, -4 },
{ 68043, 10, -4 },
{ 65773, 10, -4 },
{ 57304, 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,
15,
19,
20,
22,
25,
25,
26,
27,
28,
29
},
aid2 {
11,
15,
11,
12,
13,
15,
19,
20,
22,
23,
23,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 533, 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 11
},
{
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)pentane-1,5-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)pentane-1,5-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)pentane-1,5-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)pentane-1,5-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)pentane-1,5-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-[5-(veratrylamino)pentyl]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/C27H35N3O2/c1-31-25-15-14-20(18-26(25)32-2)19-28-
16-8-3-9-17-29-27-21-10-4-6-12-23(21)30-24-13-7-5-11-22(24)27/h4,6,10,12,14-15
,18,28H,3,5,7-9,11,13,16-17,19H2,1-2H3,(H,29,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HAKBJGAKWDBTMR-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 { 55, 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 "433.27292737"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H35N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "433.6"
},
{
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)CNCCCCCNC2=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)CNCCCCCNC2=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 "433.27292737"
}
},
count {
heavy-atom 32,
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
}
}
}