PC-Compounds ::= {
{
id {
id cid 44586781
},
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,
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52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
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65,
66,
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69,
70,
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72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
element {
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32,
33,
33,
33,
34,
34,
36,
36,
36,
38,
38,
38,
39,
39,
39
},
aid2 {
11,
14,
12,
47,
15,
77,
31,
35,
11,
16,
17,
17,
26,
31,
37,
82,
34,
37,
83,
35,
37,
13,
40,
13,
14,
41,
42,
43,
15,
44,
45,
46,
26,
31,
52,
19,
20,
48,
49,
21,
50,
51,
22,
53,
54,
23,
55,
56,
24,
57,
58,
25,
59,
60,
27,
61,
62,
28,
63,
64,
35,
29,
65,
66,
30,
67,
68,
33,
69,
70,
32,
71,
72,
34,
73,
74,
36,
75,
76,
78,
79,
38,
80,
81,
39,
84,
85,
86,
87,
88
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 13,
bottom 6,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 14,
bottom 13,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 15,
bottom 12,
below 44,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
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{ 195823, 10, -4 },
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{ 196018, 10, -4 },
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{ 15461, 10, -3 },
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{ 3, 10, 0 },
{ 2, 10, 0 },
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{ 138, 10, -2 },
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y {
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{ -1967, 10, -3 },
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{ -1962, 10, -3 },
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{ -22294, 10, -4 },
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{ -8844, 10, -4 },
{ -31029, 10, -4 },
{ -35049, 10, -4 },
{ -16997, 10, -4 },
{ -12977, 10, -4 },
{ -51936, 10, -4 },
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{ -39764, 10, -4 },
{ -43784, 10, -4 },
{ -8262, 10, -4 },
{ -4242, 10, -4 },
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{ 473, 10, -4 },
{ 4493, 10, -4 },
{ -48499, 10, -4 },
{ -52519, 10, -4 },
{ 29178, 10, -4 },
{ 20623, 10, -4 },
{ -69406, 10, -4 },
{ -65387, 10, -4 },
{ -57145, 10, -4 },
{ -63376, 10, -4 },
{ -69545, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
10,
10,
11,
12,
14,
16,
16,
26
},
aid2 {
16,
17,
17,
26,
31,
37,
35,
37,
6,
2,
15,
26,
31,
35
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 766, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 20
},
{
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 "2021.05.07"
},
value binary '00000371F07BB8000000000000000000000000000001624000000000
00000400000000818000001E0010080000081CE19606079017CC1600A8010571740080802D1710
A0015881A8544081581A40C8201E41884F1102C30161B5B0820000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2
-yl]-6-(octadecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-(o
ctadecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymet
hyl)oxolan-2-yl]-6-(octadecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8
-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(o
ctadecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,4R,5S)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-6-
(octadecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,4R,5S)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-6
-(stearylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H49N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-1
6-17-18-30-29-32-27(37)25-26(28(38)33-29)34(21-31-25)24-19-22(36)23(20-35)39-2
4/h21-24,35-36H,2-20H2,1H3,(H2,30,32,33,37,38)/t22-,23+,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XENPONAMWFKIEU-SGNDLWITSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 78, 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 "547.37336968"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H49N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "547.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)C3CC(C(O3)
CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@@H]3C[C
@H]([C@@H](O3)CO)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 138, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "547.37336968"
}
},
count {
heavy-atom 39,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}