PC-Compounds ::= {
{
id {
id cid 16203667
},
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
},
element {
o,
o,
o,
o,
o,
n,
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,
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,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21,
24,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
16,
17,
14,
41,
15,
42,
18,
44,
23,
26,
16,
19,
20,
20,
21,
19,
23,
22,
23,
22,
34,
28,
29,
50,
34,
55,
56,
34,
57,
58,
15,
16,
35,
17,
36,
37,
18,
38,
39,
40,
21,
43,
22,
25,
26,
45,
46,
27,
29,
47,
48,
28,
30,
31,
49,
32,
51,
33,
52,
33,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
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,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 16,
bottom 15,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 17,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 6,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 15,
bottom 18,
below 38,
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
},
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 },
{ 83289, 10, -4 },
{ 74629, 10, -4 },
{ 122694, 10, -4 },
{ 122712, 10, -4 },
{ 113178, 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 },
{ 48648, 10, -4 },
{ 65968, 10, -4 },
{ 3957, 10, -3 },
{ 32892, 10, -4 },
{ 47617, 10, -4 },
{ 36464, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 83289, 10, -4 },
{ 121714, 10, -4 },
{ 128231, 10, -4 },
{ 117555, 10, -4 },
{ 107084, 10, -4 },
{ 106324, 10, -4 },
{ 104653, 10, -4 },
{ 136443, 10, -4 },
{ 136471, 10, -4 },
{ 122108, 10, -4 },
{ 114931, 10, -4 },
{ 61293, 10, -4 },
{ 53323, 10, -4 },
{ 61983, 10, -4 },
{ 69954, 10, -4 },
{ 52232, 10, -4 },
{ 35397, 10, -4 },
{ 40604, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 13933, 10, -4 },
{ 7792, 10, -3 },
{ 88658, 10, -4 },
{ 69259, 10, -4 },
{ 74629, 10, -4 }
},
y {
{ 16419, 10, -4 },
{ 55, 10, -2 },
{ 27256, 10, -4 },
{ 41434, 10, -4 },
{ 766, 10, -4 },
{ -1187, 10, -4 },
{ -17282, 10, -4 },
{ 766, 10, -4 },
{ -14234, 10, -4 },
{ -29234, 10, -4 },
{ -16214, 10, -4 },
{ -44234, 10, -4 },
{ -29234, 10, -4 },
{ 11392, 10, -4 },
{ 21392, 10, -4 },
{ 8318, 10, -4 },
{ 24499, 10, -4 },
{ 34014, 10, -4 },
{ -4234, 10, -4 },
{ -9234, 10, -4 },
{ -14234, 10, -4 },
{ -19234, 10, -4 },
{ -4234, 10, -4 },
{ 766, 10, -4 },
{ -4234, 10, -4 },
{ -4234, 10, -4 },
{ -183, 10, -4 },
{ -7626, 10, -4 },
{ -14122, 10, -4 },
{ 9322, 10, -4 },
{ -5564, 10, -4 },
{ 11384, 10, -4 },
{ 3941, 10, -4 },
{ -34234, 10, -4 },
{ 527, 10, -3 },
{ 18568, 10, -4 },
{ 3927, 10, -4 },
{ 25479, 10, -4 },
{ 38907, 10, -4 },
{ 31113, 10, -4 },
{ 8012, 10, -4 },
{ 24724, 10, -4 },
{ -9234, 10, -4 },
{ 47334, 10, -4 },
{ 5515, 10, -4 },
{ 5515, 10, -4 },
{ -8984, 10, -4 },
{ -8984, 10, -4 },
{ -18262, 10, -4 },
{ -21886, 10, -4 },
{ 13937, 10, -4 },
{ -10179, 10, -4 },
{ 17278, 10, -4 },
{ 522, 10, -3 },
{ -47334, 10, -4 },
{ -47334, 10, -4 },
{ -32334, 10, -4 },
{ -23034, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
11,
11,
14,
15,
16,
17,
19,
21,
25,
25,
27,
27,
28,
30,
31,
32
},
aid2 {
19,
20,
20,
21,
19,
23,
22,
23,
28,
29,
2,
3,
6,
18,
21,
22,
27,
29,
28,
30,
31,
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 { 729, 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 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 7
},
{
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 '00000371E07BF800000000000000000000000000000162C480003C40
0000000000005801FE00001E00100800000C1CE19F063DF0FFCD9600A0033667640082802D3112
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 "2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahy
drofuran-2-yl]-2-[2-(1H-indol-3-yl)ethoxy]purin-6-yl]guanidine"
},
{
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 "2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxol
anyl]-2-[2-(1H-indol-3-yl)ethoxy]-6-purinyl]guanidine"
},
{
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 "2-[9-[(2R,3R,4S,5R)-3,4-dihydr
oxy-5-(hydroxymethyl)oxolan-2-yl]-2-[2-(1H-indol-3-yl)ethoxy]purin-6-yl
]guanidine"
},
{
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 "2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-
2-yl]-2-[2-(1H-indol-3-yl)ethoxy]purin-6-yl]guanidine"
},
{
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 "2-[9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxo
lan-2-yl]-2-[2-(1H-indol-3-yl)ethoxy]purin-6-yl]guanidine"
},
{
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 "2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofur
an-2-yl]-2-[2-(1H-indol-3-yl)ethoxy]purin-6-yl]guanidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H24N8O5/c22-20(23)26-17-14-18(29(9-25-14)19-16
(32)15(31)13(8-30)34-19)28-21(27-17)33-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,
9,13,15-16,19,24,30-32H,5-6,8H2,(H4,22,23,26,27,28)/t13-,15-,16-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RDUQRAUYJHCRJD-NVQRDWNXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -4, 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 "468.18696590"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N8O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CCOC3=NC(=C4C(=N3)N(C=N4)C5C(C(C(O5)C
O)O)O)N=C(N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CCOC3=NC(=C4C(=N3)N(C=N4)[C@H]5[C@@H]
([C@@H]([C@H](O5)CO)O)O)N=C(N)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 { 203, 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 "468.18696590"
}
},
count {
heavy-atom 34,
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
}
}
}