PC-Compounds ::= {
{
id {
id cid 5281411
},
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,
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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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
element {
o,
o,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value 1
},
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
29,
30,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
44,
45,
45,
46,
46
},
aid2 {
45,
91,
46,
92,
9,
19,
25,
33,
10,
20,
26,
34,
11,
30,
31,
12,
29,
32,
9,
11,
13,
23,
10,
12,
14,
24,
15,
47,
16,
48,
21,
49,
22,
50,
19,
51,
52,
20,
53,
54,
17,
55,
56,
18,
57,
58,
21,
27,
59,
22,
28,
60,
61,
62,
63,
64,
29,
30,
31,
35,
32,
36,
27,
65,
66,
28,
67,
68,
37,
38,
69,
70,
39,
40,
71,
72,
73,
74,
75,
76,
41,
77,
42,
78,
45,
79,
46,
80,
43,
81,
44,
82,
43,
83,
44,
84,
85,
86,
87,
88,
89,
90
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 9,
top 19,
bottom 25,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 10,
top 20,
bottom 26,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 9,
top 11,
bottom 13,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 10,
top 12,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 15,
bottom 7,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 16,
bottom 8,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 21,
bottom 7,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 22,
bottom 8,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 27,
bottom 21,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 28,
bottom 22,
below 60,
parity counterclockwise,
type tetrahedral
},
planar {
left 21,
ltop 11,
lbottom 17,
right 29,
rtop 6,
rbottom 69,
parity same,
type planar
},
planar {
left 22,
ltop 12,
lbottom 18,
right 30,
rtop 5,
rbottom 70,
parity same,
type planar
},
planar {
left 27,
ltop 17,
lbottom 25,
right 37,
rtop 45,
rbottom 79,
parity same,
type planar
},
planar {
left 28,
ltop 18,
lbottom 26,
right 38,
rtop 46,
rbottom 80,
parity same,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
conformers {
{
x {
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{ 23305, 10, -4 },
{ 77457, 10, -4 },
{ 60501, 10, -4 },
{ 5974, 10, -3 },
{ 78218, 10, -4 },
{ 6746, 10, -3 },
{ 70498, 10, -4 },
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{ 62283, 10, -4 },
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{ 5266, 10, -3 },
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{ 2, 10, 0 }
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y {
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{ 387, 10, -4 },
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{ 387, 10, -4 },
{ 387, 10, -4 },
{ -50506, 10, -4 },
{ -55547, 10, -4 },
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{ 52041, 10, -4 },
{ 55067, 10, -4 },
{ 46838, 10, -4 },
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{ 39899, 10, -4 },
{ -30573, 10, -4 },
{ 31347, 10, -4 },
{ -10207, 10, -4 },
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{ -14283, 10, -4 },
{ 11341, 10, -4 },
{ 15057, 10, -4 },
{ -11768, 10, -4 },
{ 12541, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
7,
8,
9,
10,
11,
12,
17,
18,
23,
23,
24,
24,
31,
32,
35,
36,
39,
40,
41,
42
},
aid2 {
33,
34,
23,
24,
47,
48,
49,
50,
59,
60,
31,
35,
32,
36,
39,
40,
41,
42,
43,
44,
43,
44
}
}
}
}
}
},
charge 2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 139, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371F07FB000000000000000000000000000000162C58B003C78
C1820000100058014000001E00000800000F28E1980632C0830002008002244640008200002102
00088800086488083422C0D191843008608000C8D8071080C00F80000000000200008000008008
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E
)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo
[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriacon
ta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E
)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo
[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriacon
ta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E)-2-[(1S,9Z,11S,13S,
14S,17S,25Z,27S,30S,33S,35S,3
6S,38E)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30
-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylid
ene]ethanol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E
)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo
[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriacon
ta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E
)-14,30-dimethyl-38-(2-oxidanylethylidene)-8,24-diaza-14,30-diazoniaundecacycl
o[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaco
nta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E
)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo
[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriacon
ta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-
30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)2
1-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,
13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,
39+,40+,43-,44-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IIYHWTVUYIYKKG-QQRSFBQTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 18, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "614.36207672"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H46N4O2+2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "614.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)
C9CC1C7(CC[N+]1(CC9=CCO)C)C1=CC=CC=C16"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C
(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C
(=C\CO)/C1)CC2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 469, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "614.36207672"
}
},
count {
heavy-atom 46,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}