PC-Compounds ::= {
{
id {
id cid 16203668
},
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
},
element {
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
22,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33
},
aid2 {
13,
15,
12,
40,
14,
41,
16,
43,
21,
23,
13,
17,
18,
18,
19,
17,
21,
20,
21,
20,
26,
44,
27,
28,
52,
13,
14,
34,
35,
15,
36,
16,
37,
38,
39,
19,
42,
20,
23,
24,
45,
46,
47,
48,
25,
28,
27,
29,
31,
49,
50,
30,
51,
32,
53,
33,
54,
55,
56,
57,
33,
58,
59
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 13,
bottom 14,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 6,
bottom 12,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 16,
below 37,
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
},
conformers {
{
x {
{ 107314, 10, -4 },
{ 130774, 10, -4 },
{ 130812, 10, -4 },
{ 116837, 10, -4 },
{ 74629, 10, -4 },
{ 110072, 10, -4 },
{ 110072, 10, -4 },
{ 91949, 10, -4 },
{ 83289, 10, -4 },
{ 91949, 10, -4 },
{ 37899, 10, -4 },
{ 122694, 10, -4 },
{ 113178, 10, -4 },
{ 122712, 10, -4 },
{ 113206, 10, -4 },
{ 110133, 10, -4 },
{ 10061, 10, -3 },
{ 115908, 10, -4 },
{ 10061, 10, -3 },
{ 91949, 10, -4 },
{ 83289, 10, -4 },
{ 57308, 10, -4 },
{ 65968, 10, -4 },
{ 48648, 10, -4 },
{ 3957, 10, -3 },
{ 83289, 10, -4 },
{ 32892, 10, -4 },
{ 47617, 10, -4 },
{ 36464, 10, -4 },
{ 23107, 10, -4 },
{ 83289, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 121714, 10, -4 },
{ 117555, 10, -4 },
{ 128231, 10, -4 },
{ 107084, 10, -4 },
{ 106324, 10, -4 },
{ 104653, 10, -4 },
{ 136443, 10, -4 },
{ 136471, 10, -4 },
{ 122108, 10, -4 },
{ 114931, 10, -4 },
{ 97319, 10, -4 },
{ 61293, 10, -4 },
{ 53323, 10, -4 },
{ 61983, 10, -4 },
{ 69954, 10, -4 },
{ 81168, 10, -4 },
{ 77183, 10, -4 },
{ 52232, 10, -4 },
{ 35397, 10, -4 },
{ 40604, 10, -4 },
{ 18966, 10, -4 },
{ 77089, 10, -4 },
{ 83289, 10, -4 },
{ 89489, 10, -4 },
{ 24752, 10, -4 },
{ 13933, 10, -4 }
},
y {
{ 14869, 10, -4 },
{ 395, 10, -3 },
{ 25706, 10, -4 },
{ 39884, 10, -4 },
{ -784, 10, -4 },
{ -2737, 10, -4 },
{ -18832, 10, -4 },
{ -784, 10, -4 },
{ -15784, 10, -4 },
{ -30784, 10, -4 },
{ -17764, 10, -4 },
{ 9842, 10, -4 },
{ 6768, 10, -4 },
{ 19842, 10, -4 },
{ 22949, 10, -4 },
{ 32464, 10, -4 },
{ -5784, 10, -4 },
{ -10784, 10, -4 },
{ -15784, 10, -4 },
{ -20784, 10, -4 },
{ -5784, 10, -4 },
{ -784, 10, -4 },
{ -5784, 10, -4 },
{ -5784, 10, -4 },
{ -1733, 10, -4 },
{ -35784, 10, -4 },
{ -9176, 10, -4 },
{ -15672, 10, -4 },
{ 7772, 10, -4 },
{ -7114, 10, -4 },
{ -45784, 10, -4 },
{ 9834, 10, -4 },
{ 2391, 10, -4 },
{ 372, 10, -3 },
{ 2377, 10, -4 },
{ 17018, 10, -4 },
{ 23929, 10, -4 },
{ 37357, 10, -4 },
{ 29563, 10, -4 },
{ 6462, 10, -4 },
{ 23174, 10, -4 },
{ -10784, 10, -4 },
{ 45784, 10, -4 },
{ -33884, 10, -4 },
{ 3965, 10, -4 },
{ 3965, 10, -4 },
{ -10534, 10, -4 },
{ -10534, 10, -4 },
{ -29958, 10, -4 },
{ -36861, 10, -4 },
{ -19812, 10, -4 },
{ -23436, 10, -4 },
{ 12387, 10, -4 },
{ -11729, 10, -4 },
{ -45784, 10, -4 },
{ -51984, 10, -4 },
{ -45784, 10, -4 },
{ 15728, 10, -4 },
{ 367, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
11,
11,
12,
13,
14,
15,
17,
19,
24,
24,
25,
25,
27,
29,
30,
32
},
aid2 {
17,
18,
18,
19,
17,
21,
20,
21,
27,
28,
2,
6,
3,
16,
19,
20,
25,
28,
27,
29,
30,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 648, 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 9
},
{
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 5
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB800000000000000000000000000000162C480003C40
0000000000005801FE00001E00100800000C1CE19F063FF0FFCD9600A0033667640082802D3112
A009D9A03874988B78E2C0D9D19E64086FD003DBC827F0F0E30E80000000000200000000000000
040000000000000000'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-(ethylamino)-2-[2-(1H-indol-3-yl)ethoxy
]purin-9-yl]-5-(hydroxymethyl)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-(ethylamino)-2-[2-(1H-indol-3-yl)ethoxy
]-9-purinyl]-5-(hydroxymethyl)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-[6-(ethylamino
)-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-d
iol"
},
{
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-(ethylamino)-2-[2-(1H-indol-3-yl)ethoxy
]purin-9-yl]-5-(hydroxymethyl)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-[6-(ethylamino)-2-[2-(1H-indol-3-yl)ethoxy
]purin-9-yl]-5-(hydroxymethyl)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-(ethylamino)-2-[2-(1H-indol-3-yl)ethoxy
]purin-9-yl]-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/C22H26N6O5/c1-2-23-19-16-20(28(11-25-16)21-18(31)
17(30)15(10-29)33-21)27-22(26-19)32-8-7-12-9-24-14-6-4-3-5-13(12)14/h3-6,9,11,
15,17-18,21,24,29-31H,2,7-8,10H2,1H3,(H,23,26,27)/t15-,17-,18-,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LFARSYIFQPUOHL-QTQZEZTPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "454.19646795"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H26N6O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC1=C2C(=NC(=N1)OCCC3=CNC4=CC=CC=C43)N(C=N2)C5C(C(C(O5)C
O)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 "CCNC1=C2C(=NC(=N1)OCCC3=CNC4=CC=CC=C43)N(C=N2)[C@H]5[C@@H]
([C@@H]([C@H](O5)CO)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 { 151, 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 "454.19646795"
}
},
count {
heavy-atom 33,
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
}
}
}