PC-Compounds ::= {
{
id {
id cid 446546
},
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h
},
charge {
{
aid 20,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
8,
8,
9,
9,
10,
11,
11,
12,
14,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
40,
40,
41,
42,
42,
43,
44,
45,
46,
46,
47,
47,
48,
48,
49,
52,
52,
52,
53,
53,
53
},
aid2 {
6,
7,
12,
13,
7,
10,
14,
15,
29,
30,
27,
60,
28,
61,
31,
35,
72,
36,
74,
42,
38,
76,
79,
87,
50,
51,
29,
32,
33,
33,
34,
37,
40,
41,
32,
45,
39,
45,
41,
51,
75,
43,
44,
39,
77,
78,
50,
51,
83,
28,
29,
54,
30,
55,
56,
31,
57,
58,
59,
34,
62,
39,
36,
37,
63,
38,
64,
65,
66,
42,
67,
43,
46,
44,
68,
69,
48,
50,
70,
47,
71,
49,
52,
49,
73,
53,
80,
81,
82,
84,
85,
86
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 4,
top 29,
bottom 28,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 5,
top 27,
bottom 30,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 18,
bottom 27,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 28,
bottom 31,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 8,
top 37,
bottom 36,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 9,
top 35,
bottom 38,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 11,
top 42,
bottom 36,
below 67,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
{
x {
{ 80197, 10, -4 },
{ 88857, 10, -4 },
{ 61831, 10, -4 },
{ 37104, 10, -4 },
{ 51662, 10, -4 },
{ 71536, 10, -4 },
{ 88857, 10, -4 },
{ 97517, 10, -4 },
{ 114838, 10, -4 },
{ 88857, 10, -4 },
{ 88857, 10, -4 },
{ 85197, 10, -4 },
{ 75197, 10, -4 },
{ 78857, 10, -4 },
{ 98857, 10, -4 },
{ 132322, 10, -4 },
{ 150139, 10, -4 },
{ 47982, 10, -4 },
{ 46328, 10, -4 },
{ 114838, 10, -4 },
{ 30156, 10, -4 },
{ 2, 10, 0 },
{ 132437, 10, -4 },
{ 114838, 10, -4 },
{ 27072, 10, -4 },
{ 141498, 10, -4 },
{ 4705, 10, -3 },
{ 53741, 10, -4 },
{ 5205, 10, -3 },
{ 62876, 10, -4 },
{ 71536, 10, -4 },
{ 38257, 10, -4 },
{ 5296, 10, -3 },
{ 37229, 10, -4 },
{ 106178, 10, -4 },
{ 106178, 10, -4 },
{ 114838, 10, -4 },
{ 97517, 10, -4 },
{ 281, 10, -2 },
{ 106178, 10, -4 },
{ 123498, 10, -4 },
{ 97517, 10, -4 },
{ 106178, 10, -4 },
{ 123498, 10, -4 },
{ 21028, 10, -4 },
{ 97238, 10, -4 },
{ 88178, 10, -4 },
{ 97238, 10, -4 },
{ 88178, 10, -4 },
{ 132437, 10, -4 },
{ 141498, 10, -4 },
{ 79536, 10, -4 },
{ 79536, 10, -4 },
{ 44828, 10, -4 },
{ 58559, 10, -4 },
{ 45858, 10, -4 },
{ 68076, 10, -4 },
{ 77642, 10, -4 },
{ 73657, 10, -4 },
{ 34582, 10, -4 },
{ 45765, 10, -4 },
{ 59127, 10, -4 },
{ 100808, 10, -4 },
{ 111547, 10, -4 },
{ 120944, 10, -4 },
{ 116958, 10, -4 },
{ 97517, 10, -4 },
{ 103623, 10, -4 },
{ 99638, 10, -4 },
{ 16006, 10, -4 },
{ 9731, 10, -3 },
{ 92148, 10, -4 },
{ 9731, 10, -3 },
{ 114838, 10, -4 },
{ 132366, 10, -4 },
{ 83488, 10, -4 },
{ 21413, 10, -4 },
{ 32094, 10, -4 },
{ 91397, 10, -4 },
{ 82657, 10, -4 },
{ 74179, 10, -4 },
{ 76416, 10, -4 },
{ 146856, 10, -4 },
{ 76416, 10, -4 },
{ 74179, 10, -4 },
{ 82657, 10, -4 },
{ 75757, 10, -4 }
},
y {
{ 14757, 10, -4 },
{ -243, 10, -4 },
{ 44703, 10, -4 },
{ 37076, 10, -4 },
{ 20909, 10, -4 },
{ 19758, 10, -4 },
{ 9757, 10, -4 },
{ -45242, 10, -4 },
{ -25242, 10, -4 },
{ -10243, 10, -4 },
{ -30242, 10, -4 },
{ 23418, 10, -4 },
{ 6097, 10, -4 },
{ -243, 10, -4 },
{ -243, 10, -4 },
{ -85588, 10, -4 },
{ -55001, 10, -4 },
{ 55917, 10, -4 },
{ 71927, 10, -4 },
{ -55242, 10, -4 },
{ 52112, 10, -4 },
{ 66142, 10, -4 },
{ -54896, 10, -4 },
{ -75242, 10, -4 },
{ 81953, 10, -4 },
{ -70451, 10, -4 },
{ 38122, 10, -4 },
{ 3069, 10, -3 },
{ 46782, 10, -4 },
{ 34758, 10, -4 },
{ 29758, 10, -4 },
{ 57976, 10, -4 },
{ 64522, 10, -4 },
{ 67923, 10, -4 },
{ -40242, 10, -4 },
{ -30242, 10, -4 },
{ -45242, 10, -4 },
{ -25242, 10, -4 },
{ 72006, 10, -4 },
{ -60242, 10, -4 },
{ -60242, 10, -4 },
{ -15243, 10, -4 },
{ -70242, 10, -4 },
{ -70242, 10, -4 },
{ 56195, 10, -4 },
{ -54896, 10, -4 },
{ -60034, 10, -4 },
{ -75589, 10, -4 },
{ -70451, 10, -4 },
{ -75589, 10, -4 },
{ -60034, 10, -4 },
{ -55001, 10, -4 },
{ -75484, 10, -4 },
{ 32333, 10, -4 },
{ 26788, 10, -4 },
{ 47106, 10, -4 },
{ 38134, 10, -4 },
{ 28681, 10, -4 },
{ 35584, 10, -4 },
{ 31412, 10, -4 },
{ 18993, 10, -4 },
{ 65159, 10, -4 },
{ -37142, 10, -4 },
{ -33342, 10, -4 },
{ -46319, 10, -4 },
{ -39416, 10, -4 },
{ -31442, 10, -4 },
{ -16319, 10, -4 },
{ -9416, 10, -4 },
{ 52559, 10, -4 },
{ -48696, 10, -4 },
{ -42142, 10, -4 },
{ -81789, 10, -4 },
{ -19042, 10, -4 },
{ -48696, 10, -4 },
{ -27142, 10, -4 },
{ 84484, 10, -4 },
{ 85588, 10, -4 },
{ 23418, 10, -4 },
{ -49644, 10, -4 },
{ -5188, 10, -3 },
{ -60358, 10, -4 },
{ -73571, 10, -4 },
{ -70127, 10, -4 },
{ -78605, 10, -4 },
{ -80841, 10, -4 },
{ -5612, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
27,
28,
29,
30,
32,
34,
35,
36,
38,
40,
40,
41,
43,
44,
46,
47,
48
},
aid2 {
32,
33,
33,
34,
40,
41,
32,
45,
39,
45,
41,
51,
43,
44,
50,
51,
4,
5,
18,
31,
34,
39,
8,
9,
11,
43,
46,
44,
48,
50,
47,
49,
49
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 144, 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 "2021.05.07"
},
value ival 20
},
{
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 10
},
{
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 13
},
{
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 '00000371F07BFC030000000000000000000000000001624000003C58
B1000000000058B1FE00001E00100820000C1CE19F0637F0BFCC1710A8432773748082802D3712
A001D821B874D88B78EAC0D9F19E64886F8522DBC867F0B0820E88000040001000201000008000
200040000000000000'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-tetrah
ydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2S,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4
-trihydroxy-pentyl] hydrogen phosphate"
},
{
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-oxol
anyl]methoxy-hydroxyphosphoryl]
[(2S,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4
-trihydroxypentyl] hydrogen phosphate"
},
{
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-aminopuri
n-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2S,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]
pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate"
},
{
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-hydroxyphosphoryl]
[(2S,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4
-trihydroxypentyl] hydrogen phosphate"
},
{
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)oxo
lan-2-yl]methoxy-oxidanyl-phosphoryl]
[(2S,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-ium
-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate"
},
{
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-tetrahydrofura
n-2-yl]methoxy-hydroxy-phosphoryl]
[(2S,3S,4S)-5-(2,4-diketo-7,8-dimethyl-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,
4-trihydroxy-pentyl] hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32
-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16
-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,2
6,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p+1/t14-,15-,16+,19-,2
0+,21+,26+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IMGVNJNCCGXBHD-DHFQIKQCSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "786.16496041"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H34N9O15P2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "786.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)
(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)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 "CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]
([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)
O)O)O)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 { 357, 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 "786.16496041"
}
},
count {
heavy-atom 53,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}