PC-Compounds ::= {
{
id {
id cid 67923215
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
23,
23,
23,
25,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
15,
17,
14,
42,
16,
43,
18,
45,
35,
60,
35,
15,
19,
20,
20,
21,
19,
24,
28,
29,
30,
24,
27,
51,
22,
24,
22,
56,
57,
15,
16,
36,
37,
17,
38,
18,
39,
40,
41,
21,
44,
22,
25,
26,
29,
27,
46,
47,
28,
31,
48,
49,
32,
50,
35,
52,
53,
33,
54,
34,
55,
34,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 15,
bottom 16,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 7,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 14,
bottom 17,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 16,
bottom 18,
below 39,
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
},
conformers {
{
x {
{ 107314, 10, -4 },
{ 130774, 10, -4 },
{ 130812, 10, -4 },
{ 116837, 10, -4 },
{ 35734, 10, -4 },
{ 49711, 10, -4 },
{ 110072, 10, -4 },
{ 110072, 10, -4 },
{ 91949, 10, -4 },
{ 37899, 10, -4 },
{ 74629, 10, -4 },
{ 83289, 10, -4 },
{ 91949, 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 },
{ 48648, 10, -4 },
{ 83289, 10, -4 },
{ 57308, 10, -4 },
{ 3957, 10, -3 },
{ 65968, 10, -4 },
{ 32892, 10, -4 },
{ 47617, 10, -4 },
{ 33864, 10, -4 },
{ 36464, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 39769, 10, -4 },
{ 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 },
{ 61293, 10, -4 },
{ 53323, 10, -4 },
{ 61983, 10, -4 },
{ 69954, 10, -4 },
{ 52232, 10, -4 },
{ 74629, 10, -4 },
{ 28712, 10, -4 },
{ 29572, 10, -4 },
{ 40604, 10, -4 },
{ 18966, 10, -4 },
{ 8658, 10, -3 },
{ 97319, 10, -4 },
{ 24752, 10, -4 },
{ 13933, 10, -4 },
{ 39395, 10, -4 }
},
y {
{ 16544, 10, -4 },
{ 5626, 10, -4 },
{ 27382, 10, -4 },
{ 4156, 10, -3 },
{ -42457, 10, -4 },
{ -32227, 10, -4 },
{ -1061, 10, -4 },
{ -17156, 10, -4 },
{ 891, 10, -4 },
{ -16088, 10, -4 },
{ 891, 10, -4 },
{ -14109, 10, -4 },
{ -29109, 10, -4 },
{ 11518, 10, -4 },
{ 8444, 10, -4 },
{ 21518, 10, -4 },
{ 24624, 10, -4 },
{ 3414, 10, -3 },
{ -4109, 10, -4 },
{ -9109, 10, -4 },
{ -14109, 10, -4 },
{ -19109, 10, -4 },
{ -4109, 10, -4 },
{ -4109, 10, -4 },
{ 891, 10, -4 },
{ -57, 10, -4 },
{ -4109, 10, -4 },
{ -75, 10, -2 },
{ -13996, 10, -4 },
{ -25237, 10, -4 },
{ 9448, 10, -4 },
{ -5438, 10, -4 },
{ 1151, 10, -3 },
{ 4067, 10, -4 },
{ -33307, 10, -4 },
{ 5396, 10, -4 },
{ 4052, 10, -4 },
{ 18693, 10, -4 },
{ 25605, 10, -4 },
{ 39032, 10, -4 },
{ 31239, 10, -4 },
{ 8138, 10, -4 },
{ 2485, 10, -3 },
{ -9109, 10, -4 },
{ 4746, 10, -3 },
{ 5641, 10, -4 },
{ 5641, 10, -4 },
{ -8858, 10, -4 },
{ -8858, 10, -4 },
{ -18136, 10, -4 },
{ 7091, 10, -4 },
{ -21788, 10, -4 },
{ -29712, 10, -4 },
{ 14062, 10, -4 },
{ -10053, 10, -4 },
{ -32209, 10, -4 },
{ -32209, 10, -4 },
{ 17403, 10, -4 },
{ 5345, 10, -4 },
{ -4746, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
10,
12,
12,
14,
15,
16,
17,
19,
21,
23,
23,
26,
26,
28,
31,
32,
33
},
aid2 {
19,
20,
20,
21,
19,
24,
28,
29,
22,
24,
2,
7,
3,
18,
21,
22,
26,
29,
28,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 751, 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 11
},
{
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 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
0000000000005801FE00001E00100800000C1CE19F063DF8FFCC1600A80336F76C0082802D3112
A009D8A0B874988B78E2C0D9F19E64086F9002DBC827F0B0C20E80000000000200000000000000
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-[3-[2-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethy
l)tetrahydrofuran-2-yl]purin-2-yl]amino]ethyl]indol-1-yl]acetic acid"
},
{
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-[3-[2-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethy
l)-2-oxolanyl]-2-purinyl]amino]ethyl]-1-indolyl]acetic acid"
},
{
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-[3-[2-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5
-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]indol-1-yl]acetic acid"
},
{
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-[3-[2-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethy
l)oxolan-2-yl]purin-2-yl]amino]ethyl]indol-1-yl]acetic acid"
},
{
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-[3-[2-[[6-azanyl-9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(ox
idanyl)oxolan-2-yl]purin-2-yl]amino]ethyl]indol-1-yl]ethanoic acid"
},
{
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-[3-[2-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetr
ahydrofuran-2-yl]purin-2-yl]amino]ethyl]indol-1-yl]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H25N7O6/c23-19-16-20(29(10-25-16)21-18(34)17(3
3)14(9-30)35-21)27-22(26-19)24-6-5-11-7-28(8-15(31)32)13-4-2-1-3-12(11)13/h1-4
,7,10,14,17-18,21,30,33-34H,5-6,8-9H2,(H,31,32)(H3,23,24,26,27)/t14-,17?,18?,2
1-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MJKSPMYVZXDIPH-OIUDLQCPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "483.18663154"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H25N7O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "483.5"
},
{
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(=CN2CC(=O)O)CCNC3=NC(=C4C(=N3)N(C=N4)C5C(C
(C(O5)CO)O)O)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(=CN2CC(=O)O)CCNC3=NC(=C4C(=N3)N(C=N4)[C@H]
5C(C([C@H](O5)CO)O)O)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 { 194, 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 "483.18663154"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}