PC-Compounds ::= {
{
id {
id cid 67818472
},
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,
77,
78,
79,
80
},
element {
o,
o,
o,
n,
n,
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,
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,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
26,
29,
29,
29,
29,
30,
30,
31,
31,
32,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39
},
aid2 {
11,
14,
12,
51,
13,
52,
15,
16,
17,
14,
19,
20,
19,
32,
28,
30,
65,
27,
32,
28,
33,
27,
79,
80,
12,
15,
40,
13,
41,
14,
42,
43,
44,
45,
21,
22,
46,
18,
47,
48,
23,
49,
50,
24,
25,
53,
54,
55,
56,
57,
58,
59,
26,
60,
61,
25,
27,
62,
28,
63,
64,
31,
35,
36,
37,
33,
34,
34,
38,
66,
39,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
39,
77,
78
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 12,
bottom 15,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 13,
bottom 11,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 14,
bottom 12,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 5,
bottom 13,
below 43,
parity clockwise,
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
},
conformers {
{
x {
{ 130817, 10, -4 },
{ 127727, 10, -4 },
{ 148418, 10, -4 },
{ 109939, 10, -4 },
{ 148418, 10, -4 },
{ 161953, 10, -4 },
{ 64103, 10, -4 },
{ 177764, 10, -4 },
{ 64103, 10, -4 },
{ 179544, 10, -4 },
{ 124939, 10, -4 },
{ 130817, 10, -4 },
{ 140328, 10, -4 },
{ 140328, 10, -4 },
{ 114939, 10, -4 },
{ 114939, 10, -4 },
{ 99939, 10, -4 },
{ 94939, 10, -4 },
{ 157869, 10, -4 },
{ 148409, 10, -4 },
{ 109939, 10, -4 },
{ 124939, 10, -4 },
{ 84939, 10, -4 },
{ 163733, 10, -4 },
{ 157856, 10, -4 },
{ 79939, 10, -4 },
{ 17368, 10, -3 },
{ 69939, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 1719, 10, -2 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 122125, 10, -4 },
{ 135201, 10, -4 },
{ 145852, 10, -4 },
{ 139358, 10, -4 },
{ 109113, 10, -4 },
{ 116016, 10, -4 },
{ 108739, 10, -4 },
{ 94113, 10, -4 },
{ 101016, 10, -4 },
{ 100765, 10, -4 },
{ 93863, 10, -4 },
{ 131876, 10, -4 },
{ 14777, 10, -3 },
{ 143387, 10, -4 },
{ 115309, 10, -4 },
{ 106839, 10, -4 },
{ 10457, 10, -3 },
{ 124939, 10, -4 },
{ 131139, 10, -4 },
{ 124939, 10, -4 },
{ 79113, 10, -4 },
{ 86016, 10, -4 },
{ 159751, 10, -4 },
{ 85765, 10, -4 },
{ 78863, 10, -4 },
{ 66029, 10, -4 },
{ 174431, 10, -4 },
{ 45981, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 185711, 10, -4 },
{ 177013, 10, -4 }
},
y {
{ -3126, 10, -4 },
{ -28817, 10, -4 },
{ -22094, 10, -4 },
{ -2556, 10, -4 },
{ -339, 10, -4 },
{ -12547, 10, -4 },
{ 22812, 10, -4 },
{ -5475, 10, -4 },
{ 6717, 10, -4 },
{ 11754, 10, -4 },
{ -11216, 10, -4 },
{ -19307, 10, -4 },
{ -16216, 10, -4 },
{ -6216, 10, -4 },
{ -11216, 10, -4 },
{ 6104, 10, -4 },
{ -2556, 10, -4 },
{ 6104, 10, -4 },
{ -3419, 10, -4 },
{ 9602, 10, -4 },
{ 14764, 10, -4 },
{ 6104, 10, -4 },
{ 6104, 10, -4 },
{ 4682, 10, -4 },
{ 12699, 10, -4 },
{ 14764, 10, -4 },
{ 3654, 10, -4 },
{ 14764, 10, -4 },
{ 24764, 10, -4 },
{ 19764, 10, -4 },
{ 19764, 10, -4 },
{ -13575, 10, -4 },
{ 9764, 10, -4 },
{ 24764, 10, -4 },
{ 29764, 10, -4 },
{ 16104, 10, -4 },
{ 33425, 10, -4 },
{ 9764, 10, -4 },
{ 4764, 10, -4 },
{ -5692, 10, -4 },
{ -23691, 10, -4 },
{ -13402, 10, -4 },
{ -93, 10, -4 },
{ -13337, 10, -4 },
{ -17322, 10, -4 },
{ 6104, 10, -4 },
{ -4677, 10, -4 },
{ -8662, 10, -4 },
{ 8225, 10, -4 },
{ 1221, 10, -3 },
{ -33425, 10, -4 },
{ -2826, 10, -3 },
{ 13238, 10, -4 },
{ 17864, 10, -4 },
{ 20134, 10, -4 },
{ 11664, 10, -4 },
{ -96, 10, -4 },
{ 6104, 10, -4 },
{ 12304, 10, -4 },
{ 3984, 10, -4 },
{ -2, 10, -4 },
{ 18602, 10, -4 },
{ 16885, 10, -4 },
{ 2087, 10, -3 },
{ 28705, 10, -4 },
{ -19235, 10, -4 },
{ 30964, 10, -4 },
{ 35134, 10, -4 },
{ 32864, 10, -4 },
{ 24395, 10, -4 },
{ 19204, 10, -4 },
{ 10735, 10, -4 },
{ 13004, 10, -4 },
{ 30325, 10, -4 },
{ 38794, 10, -4 },
{ 36525, 10, -4 },
{ 6664, 10, -4 },
{ -1436, 10, -4 },
{ 11117, 10, -4 },
{ 17414, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
11,
12,
13,
14,
19,
20,
24,
24,
30,
30,
31,
31,
33,
38
},
aid2 {
19,
20,
19,
32,
28,
30,
27,
32,
28,
33,
15,
2,
3,
5,
24,
25,
25,
27,
33,
34,
34,
38,
39,
39
}
}
}
}
}
},
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 { 797, 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 8
},
{
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 10
},
{
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 '00000371F07BB000000000000000000000000000000162C480003C40
0000000000005801FE00001E00100800000E3CE19F063FF0FFCD9600A0033667640082802DB112
A009D9203874988B78E2C0D9D19F64086F9002DBC827B090C20F88000040000000201000008000
000040000000000000'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 "(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[
4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-isopropyl-amino]methyl]tetrahydrofu
ran-3,4-diol"
},
{
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 "(2R,3R,4S,5R)-2-(4-amino-7-pyrrolo[2,3-d]pyrimidinyl)-5-[[
4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4
-diol"
},
{
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 "(2R,3R,4S,5R)-2-(4-aminopyrrol
o[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl
)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol"
},
{
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 "(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[
4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4
-diol"
},
{
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 "(2R,3R,4S,5R)-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[
[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-yl-amino]methyl]oxolane-3
,4-diol"
},
{
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 "(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[
4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-isopropyl-amino]methyl]tetrahydrofu
ran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H41N7O3/c1-17(2)35(12-7-6-8-23-33-20-10-9-18(2
9(3,4)5)14-21(20)34-23)15-22-24(37)25(38)28(39-22)36-13-11-19-26(30)31-16-32-2
7(19)36/h9-11,13-14,16-17,22,24-25,28,37-38H,6-8,12,15H2,1-5H3,(H,33,34)(H2,30
,31,32)/t22-,24-,25-,28-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CRGXNUCPDBKZBI-ZYWWQZICSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "535.32708820"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H41N7O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "535.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N(CCCCC1=NC2=C(N1)C=C(C=C2)C(C)(C)C)CC3C(C(C(O3)N4C=C
C5=C(N=CN=C54)N)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N(CCCCC1=NC2=C(N1)C=C(C=C2)C(C)(C)C)C[C@@H]3[C@H]([C@
H]([C@@H](O3)N4C=CC5=C(N=CN=C54)N)O)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 "535.32708820"
}
},
count {
heavy-atom 39,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}