PC-Compounds ::= {
{
id {
id cid 70580362
},
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
},
element {
o,
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
19,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
27,
27,
27,
28,
28
},
aid2 {
12,
15,
13,
37,
14,
38,
17,
42,
12,
18,
19,
18,
21,
39,
18,
20,
19,
26,
23,
26,
23,
52,
53,
28,
56,
57,
13,
16,
14,
29,
15,
30,
17,
31,
32,
33,
34,
35,
36,
20,
23,
22,
40,
41,
24,
43,
44,
25,
45,
46,
27,
47,
48,
49,
28,
50,
51,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 5,
bottom 13,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 14,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 13,
bottom 15,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 17,
below 31,
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
},
conformers {
{
x {
{ 40384, 10, -4 },
{ 65781, 10, -4 },
{ 53024, 10, -4 },
{ 33384, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 112619, 10, -4 },
{ 49889, 10, -4 },
{ 55781, 10, -4 },
{ 49917, 10, -4 },
{ 40401, 10, -4 },
{ 57969, 10, -4 },
{ 32321, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 2866, 10, -3 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 2, 10, 0 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 58586, 10, -4 },
{ 56043, 10, -4 },
{ 34872, 10, -4 },
{ 54316, 10, -4 },
{ 62979, 10, -4 },
{ 61622, 10, -4 },
{ 26365, 10, -4 },
{ 29594, 10, -4 },
{ 6889, 10, -3 },
{ 59091, 10, -4 },
{ 65719, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 28374, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 76793, 10, -4 },
{ 83695, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 14631, 10, -4 },
{ 91793, 10, -4 },
{ 98695, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 113445, 10, -4 },
{ 106542, 10, -4 },
{ 118819, 10, -4 },
{ 109519, 10, -4 }
},
y {
{ 15591, 10, -4 },
{ 20547, 10, -4 },
{ 3817, 10, -3 },
{ 41426, 10, -4 },
{ 2979, 10, -4 },
{ -5068, 10, -4 },
{ -13116, 10, -4 },
{ 4932, 10, -4 },
{ -10068, 10, -4 },
{ -25068, 10, -4 },
{ -3971, 10, -3 },
{ 12484, 10, -4 },
{ 20564, 10, -4 },
{ 28664, 10, -4 },
{ 25591, 10, -4 },
{ 6592, 10, -4 },
{ 31482, 10, -4 },
{ -5068, 10, -4 },
{ -68, 10, -4 },
{ -10068, 10, -4 },
{ -13729, 10, -4 },
{ -13729, 10, -4 },
{ -15068, 10, -4 },
{ -22389, 10, -4 },
{ -22389, 10, -4 },
{ -68, 10, -4 },
{ -31049, 10, -4 },
{ -31049, 10, -4 },
{ 15035, 10, -4 },
{ 29624, 10, -4 },
{ 22786, 10, -4 },
{ 1583, 10, -4 },
{ 2939, 10, -4 },
{ 11602, 10, -4 },
{ 33202, 10, -4 },
{ 25915, 10, -4 },
{ 25911, 10, -4 },
{ 39448, 10, -4 },
{ 301, 10, -4 },
{ -15849, 10, -4 },
{ -19834, 10, -4 },
{ 45079, 10, -4 },
{ -11608, 10, -4 },
{ -7623, 10, -4 },
{ -2451, 10, -3 },
{ -28495, 10, -4 },
{ -20268, 10, -4 },
{ -16283, 10, -4 },
{ 3032, 10, -4 },
{ -3317, 10, -3 },
{ -37155, 10, -4 },
{ -28168, 10, -4 },
{ -28168, 10, -4 },
{ -28929, 10, -4 },
{ -24943, 10, -4 },
{ -3971, 10, -3 },
{ -45079, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
9,
12,
13,
14,
15,
19,
20
},
aid2 {
18,
19,
18,
20,
19,
26,
23,
26,
16,
2,
3,
17,
20,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 504, 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 10
},
{
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 6
},
{
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 9
},
{
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 '00000371E07BB8000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000081CE1970607F0BFCC1600A0010661640080802D1110
A00150A028541083580240C8401E44080F1002D30021F070070000000000000000000000000000
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 "(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)purin-9-yl]-
5-(hydroxymethyl)-2-methyl-tetrahydrofuran-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-[6-amino-8-(6-aminohexylamino)-9-purinyl]-
5-(hydroxymethyl)-2-methyloxolane-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-[6-amino-8-(6-
aminohexylamino)purin-9-yl]-5-(hydroxymethyl)-2-methyloxolane-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-[6-amino-8-(6-aminohexylamino)purin-9-yl]-
5-(hydroxymethyl)-2-methyloxolane-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-[6-azanyl-8-(6-azanylhexylamino)purin-9-yl
]-5-(hydroxymethyl)-2-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-[6-amino-8-(6-aminohexylamino)purin-9-yl]-
2-methyl-5-methylol-tetrahydrofuran-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/C17H29N7O4/c1-17(13(27)12(26)10(8-25)28-17)24-15-
11(14(19)21-9-22-15)23-16(24)20-7-5-3-2-4-6-18/h9-10,12-13,25-27H,2-8,18H2,1H3
,(H,20,23)(H2,19,21,22)/t10-,12-,13-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BGFDBMRYTDCCPC-CNEMSGBDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -9, 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 "395.22810243"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H29N7O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(C(C(O1)CO)O)O)N2C3=NC=NC(=C3N=C2NCCCCCCN)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@]1([C@@H]([C@@H]([C@H](O1)CO)O)O)N2C3=NC=NC(=C3N=C2NC
CCCCCN)N"
},
{
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 { 178, 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 "395.22810243"
}
},
count {
heavy-atom 28,
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
}
}
}