PC-Compounds ::= {
{
id {
id cid 45487909
},
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
},
element {
p,
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,
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,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
22,
24,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
5,
6,
7,
11,
17,
18,
15,
40,
16,
41,
19,
48,
18,
20,
21,
21,
22,
20,
27,
24,
43,
23,
27,
28,
29,
49,
23,
50,
51,
16,
17,
34,
18,
35,
19,
36,
37,
38,
39,
22,
42,
23,
25,
44,
45,
26,
29,
28,
30,
46,
31,
47,
32,
52,
33,
53,
33,
54,
55
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 16,
bottom 17,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 18,
bottom 15,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 15,
bottom 19,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 8,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 76651, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 92852, 10, -4 },
{ 2, 10, 0 },
{ 119541, 10, -4 },
{ 2866, 10, -3 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 10198, 10, -3 },
{ 110081, 10, -4 },
{ 119527, 10, -4 },
{ 2, 10, 0 },
{ 125405, 10, -4 },
{ 110089, 10, -4 },
{ 123594, 10, -4 },
{ 13535, 10, -3 },
{ 133539, 10, -4 },
{ 139417, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 64942, 10, -4 },
{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 92215, 10, -4 },
{ 98504, 10, -4 },
{ 106433, 10, -4 },
{ 14631, 10, -4 },
{ 105073, 10, -4 },
{ 88084, 10, -4 },
{ 121447, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 11995, 10, -3 },
{ 138994, 10, -4 },
{ 136061, 10, -4 },
{ 145583, 10, -4 }
},
y {
{ 17403, 10, -4 },
{ -242, 10, -4 },
{ 22381, 10, -4 },
{ 4802, 10, -4 },
{ 11539, 10, -4 },
{ 9302, 10, -4 },
{ 25503, 10, -4 },
{ -12821, 10, -4 },
{ -28915, 10, -4 },
{ -10868, 10, -4 },
{ 23267, 10, -4 },
{ -25868, 10, -4 },
{ 38068, 10, -4 },
{ -40868, 10, -4 },
{ 12865, 10, -4 },
{ 4785, 10, -4 },
{ 9758, 10, -4 },
{ -3315, 10, -4 },
{ 15622, 10, -4 },
{ -15868, 10, -4 },
{ -20868, 10, -4 },
{ -25868, 10, -4 },
{ -30868, 10, -4 },
{ 19183, 10, -4 },
{ 25047, 10, -4 },
{ 21951, 10, -4 },
{ -15868, 10, -4 },
{ 30041, 10, -4 },
{ 34988, 10, -4 },
{ 12815, 10, -4 },
{ 28996, 10, -4 },
{ 1177, 10, -3 },
{ 1986, 10, -3 },
{ 17241, 10, -4 },
{ 10314, 10, -4 },
{ 6934, 10, -4 },
{ -7707, 10, -4 },
{ 20756, 10, -4 },
{ 19937, 10, -4 },
{ 26981, 10, -4 },
{ 10177, 10, -4 },
{ -20868, 10, -4 },
{ 29434, 10, -4 },
{ 14049, 10, -4 },
{ 14869, 10, -4 },
{ -12768, 10, -4 },
{ 38632, 10, -4 },
{ 3643, 10, -4 },
{ 43968, 10, -4 },
{ -43968, 10, -4 },
{ -43968, 10, -4 },
{ 78, 10, -2 },
{ 34012, 10, -4 },
{ 6106, 10, -4 },
{ 19212, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
12,
12,
13,
13,
15,
16,
17,
18,
20,
22,
25,
25,
26,
26,
28,
30,
31,
32
},
aid2 {
20,
21,
21,
22,
20,
27,
23,
27,
28,
29,
3,
4,
19,
8,
22,
23,
26,
29,
28,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 739, 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 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 '00000371E07BB802000000000000000000000000000162C480003C40
0000000000005801FE00001E00108820000C1CE19F063DF0FFCD9710A0433667648082802D3112
A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahy
drofuran-2-yl]methoxy-N-(1H-indol-3-ylmethyl)phosphonamidic 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 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxola
nyl]methoxy-N-(1H-indol-3-ylmethyl)phosphonamidic 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 "[(2R,3S,4R,5R)-5-(6-aminopurin
-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1H-indol-3-ylmethyl)p
hosphonamidic 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 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2
-yl]methoxy-N-(1H-indol-3-ylmethyl)phosphonamidic 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 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol
an-2-yl]methoxy-N-(1H-indol-3-ylmethyl)phosphonamidic 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 "[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran
-2-yl]methoxy-N-(1H-indol-3-ylmethyl)phosphonamidic 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/C19H22N7O6P/c20-17-14-18(23-8-22-17)26(9-24-14)19
-16(28)15(27)13(32-19)7-31-33(29,30)25-6-10-5-21-12-4-2-1-3-11(10)12/h1-5,8-9,
13,15-16,19,21,27-28H,6-7H2,(H2,20,22,23)(H2,25,29,30)/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 "UXTBGBWUKHKHNR-NVQRDWNXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -16, 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 "475.13691844"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H22N7O6P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.4"
},
{
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)CNP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN
=C54)N)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 "C1=CC=C2C(=C1)C(=CN2)CNP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H]
(O3)N4C=NC5=C(N=CN=C54)N)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 { 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 "475.13691844"
}
},
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
}
}
}