PC-Compounds ::= {
{
id {
id cid 439530
},
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
},
element {
o,
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,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
21,
21,
22,
23,
23,
23,
25,
25,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
34,
34,
34
},
aid2 {
15,
16,
14,
42,
17,
45,
19,
33,
34,
16,
18,
20,
13,
19,
39,
20,
22,
18,
26,
21,
48,
49,
24,
29,
30,
24,
26,
14,
15,
35,
16,
36,
17,
37,
38,
40,
41,
22,
21,
43,
23,
44,
24,
25,
46,
47,
27,
28,
50,
31,
51,
32,
52,
53,
54,
55,
56,
57,
58,
33,
59,
33,
60,
61,
62,
63
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 14,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 13,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 17,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 6,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 10,
top 23,
bottom 19,
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
},
conformers {
{
x {
{ 44026, 10, -4 },
{ 67485, 10, -4 },
{ 37066, 10, -4 },
{ 57366, 10, -4 },
{ 105968, 10, -4 },
{ 46783, 10, -4 },
{ 67523, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 83724, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 59422, 10, -4 },
{ 59405, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 46844, 10, -4 },
{ 3732, 10, -3 },
{ 66495, 10, -4 },
{ 52619, 10, -4 },
{ 74595, 10, -4 },
{ 3732, 10, -3 },
{ 73567, 10, -4 },
{ 2866, 10, -3 },
{ 81667, 10, -4 },
{ 2, 10, 0 },
{ 80639, 10, -4 },
{ 90796, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 8874, 10, -3 },
{ 98896, 10, -4 },
{ 97868, 10, -4 },
{ 10494, 10, -3 },
{ 64942, 10, -4 },
{ 64934, 10, -4 },
{ 43795, 10, -4 },
{ 54266, 10, -4 },
{ 73182, 10, -4 },
{ 52985, 10, -4 },
{ 47071, 10, -4 },
{ 73154, 10, -4 },
{ 58819, 10, -4 },
{ 79617, 10, -4 },
{ 3516, 10, -3 },
{ 70859, 10, -4 },
{ 67604, 10, -4 },
{ 84361, 10, -4 },
{ 88746, 10, -4 },
{ 14631, 10, -4 },
{ 7498, 10, -3 },
{ 91433, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3422, 10, -3 },
{ 4269, 10, -3 },
{ 4042, 10, -3 },
{ 88102, 10, -4 },
{ 104556, 10, -4 },
{ 111107, 10, -4 },
{ 104303, 10, -4 },
{ 98773, 10, -4 }
},
y {
{ -9672, 10, -4 },
{ -20591, 10, -4 },
{ 1002, 10, -3 },
{ 15195, 10, -4 },
{ 50378, 10, -4 },
{ -27278, 10, -4 },
{ 1165, 10, -4 },
{ -43372, 10, -4 },
{ -25325, 10, -4 },
{ 12893, 10, -4 },
{ -55325, 10, -4 },
{ -40325, 10, -4 },
{ -4699, 10, -4 },
{ -14699, 10, -4 },
{ -1592, 10, -4 },
{ -17773, 10, -4 },
{ 7924, 10, -4 },
{ -30325, 10, -4 },
{ 11112, 10, -4 },
{ -35325, 10, -4 },
{ 16976, 10, -4 },
{ -40325, 10, -4 },
{ 26923, 10, -4 },
{ -45325, 10, -4 },
{ 32787, 10, -4 },
{ -30325, 10, -4 },
{ 42734, 10, -4 },
{ 28703, 10, -4 },
{ -60325, 10, -4 },
{ -60325, 10, -4 },
{ 48598, 10, -4 },
{ 34567, 10, -4 },
{ 44514, 10, -4 },
{ 60325, 10, -4 },
{ -7523, 10, -4 },
{ -11894, 10, -4 },
{ -612, 10, -4 },
{ -22164, 10, -4 },
{ -1367, 10, -4 },
{ 8776, 10, -4 },
{ 14119, 10, -4 },
{ -18079, 10, -4 },
{ -35325, 10, -4 },
{ 20611, 10, -4 },
{ 1592, 10, -3 },
{ 325, 10, -2 },
{ 25224, 10, -4 },
{ 6725, 10, -4 },
{ 16528, 10, -4 },
{ -27225, 10, -4 },
{ 45265, 10, -4 },
{ 22536, 10, -4 },
{ -54956, 10, -4 },
{ -63425, 10, -4 },
{ -65694, 10, -4 },
{ -65694, 10, -4 },
{ -63425, 10, -4 },
{ -54956, 10, -4 },
{ 54765, 10, -4 },
{ 32036, 10, -4 },
{ 60963, 10, -4 },
{ 66492, 10, -4 },
{ 59688, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
9,
9,
12,
12,
13,
14,
15,
16,
18,
21,
22,
25,
25,
27,
28,
31,
32
},
aid2 {
18,
20,
20,
22,
18,
26,
24,
26,
7,
2,
17,
6,
22,
10,
24,
27,
28,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
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 { 68, 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 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 8
},
{
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 '00000371E07BB8000000000000000000000000000001624000003C40
0000000000005801FC00001E00100800000C3CE19F0637F6BFCC1600A8032773740082882D3130
A009D8A1AE5C988F7E32C4F95B9F74282FD613DBA827F8F8A28E20000000000000004000000000
000000000000000000'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 "(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-
yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propan
amide"
},
{
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 "(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9-purin
yl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide"
},
{
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 "(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxola
n-3-yl]-3-(4-methoxyphenyl)propanamide"
},
{
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 "(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-
yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide"
},
{
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 "(2S)-2-azanyl-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9
-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-3-(4-methoxyphenyl)propanamide"
},
{
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 "(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-
yl]-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-
17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11
,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RXWNCPJZOCPEPQ-NVWDDTSBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "471.22301705"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H29N7O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "471.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)
OC)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=
O)[C@H](CC4=CC=C(C=C4)OC)N)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 161, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "471.22301705"
}
},
count {
heavy-atom 34,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}