PC-Compounds ::= {
{
id {
id cid 5459995
},
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,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
14,
14,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
41,
43,
43,
44,
44,
45,
45,
46,
47,
49,
49,
49,
50,
50,
50,
52,
52,
52
},
aid2 {
6,
10,
12,
13,
26,
29,
29,
36,
25,
77,
27,
78,
31,
37,
86,
38,
87,
39,
88,
49,
42,
92,
51,
97,
51,
53,
98,
53,
24,
33,
61,
28,
34,
64,
30,
40,
71,
34,
48,
81,
42,
48,
48,
89,
90,
28,
30,
54,
26,
27,
55,
31,
56,
29,
57,
32,
58,
59,
35,
60,
62,
63,
65,
66,
67,
34,
42,
68,
69,
70,
37,
72,
73,
38,
74,
39,
75,
41,
76,
44,
45,
43,
79,
80,
46,
47,
46,
82,
47,
83,
84,
85,
50,
51,
91,
52,
93,
94,
53,
95,
96
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 18,
top 28,
bottom 30,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 27,
bottom 26,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 25,
bottom 31,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 5,
top 29,
bottom 25,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 19,
top 32,
bottom 24,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 2,
top 27,
bottom 3,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 20,
top 24,
bottom 35,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 7,
top 38,
bottom 36,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 8,
top 39,
bottom 37,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 9,
top 41,
bottom 38,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 10,
top 50,
bottom 51,
below 91,
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,
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,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98
},
conformers {
{
x {
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{ 83266, 10, -4 },
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{ 17611, 10, -3 },
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{ 50666, 10, -4 },
{ 39553, 10, -4 },
{ 3709, 10, -3 },
{ 2, 10, 0 },
{ 52798, 10, -4 }
},
y {
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{ -52741, 10, -4 },
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{ 28707, 10, -4 },
{ -44651, 10, -4 },
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{ -44651, 10, -4 },
{ 22016, 10, -4 },
{ -3514, 10, -3 },
{ 25617, 10, -4 },
{ -3205, 10, -3 },
{ 12234, 10, -4 },
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{ -19178, 10, -4 },
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{ 518, 10, -2 },
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{ 2964, 10, -4 },
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{ 617, 10, -3 },
{ 10945, 10, -4 },
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{ 36457, 10, -4 },
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{ 11687, 10, -4 },
{ -16129, 10, -4 },
{ -22052, 10, -4 },
{ -25243, 10, -4 },
{ -3332, 10, -4 },
{ -12371, 10, -4 },
{ -58405, 10, -4 },
{ -52093, 10, -4 },
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{ 57238, 10, -4 },
{ 47012, 10, -4 },
{ -10455, 10, -4 },
{ -8379, 10, -4 },
{ -4873, 10, -4 },
{ 2707, 10, -4 },
{ 15424, 10, -4 },
{ 7844, 10, -4 },
{ 8481, 10, -4 },
{ 30788, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
21,
21,
22,
22,
24,
25,
26,
27,
28,
29,
30,
33,
33,
37,
38,
39,
40,
40,
43,
43,
44,
45,
49
},
aid2 {
34,
48,
42,
48,
18,
4,
31,
5,
32,
3,
20,
34,
42,
7,
8,
9,
44,
45,
46,
47,
46,
47,
10
}
}
}
}
}
},
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 { 141, 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 19
},
{
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 13
},
{
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 19
},
{
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 '00000371F07BBE020000000000000000000000000001200000003040
80000000000000810000001E00100820000C3CF1980733C882C00710A84225D27C828200012102
00098881C864C8997032C0D1B1B660086DD003CFC847DAE6F80E08000000000000001000000000
000000000000000000'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 "(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2
-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-
2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-p
hosphoryl]oxypentanedioic 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 "(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2
-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-
2,3,4-trihydroxypentoxy]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]ox
ypentanedioic 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 "(2S)-2-[[(2R,3S,4R,5S)-
5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-7
-methyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-2
,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy
pentanedioic 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 "(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2
-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-
2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]ox
ypentanedioic 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 "(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2
-azanyl-7-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]ami
no]phenyl]-2,3,4-tris(oxidanyl)pentoxy]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-o
xidanyl-phosphoryl]oxypentanedioic 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 "(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2
-amino-4-keto-7-methyl-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]
-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-
phosphoryl]oxyglutaric 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/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)3
6-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(
51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,
32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)
/t12-,13+,16+,17-,18+,19-,21?,23+,24-,25-,29+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SCBIBGUJSMHIAI-FDLOOEGASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -34, 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 "776.26296637"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H45N6O16P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "776.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(NC2=C(N1)NC(=NC2=O)N)C(C)NC3=CC=C(C=C3)CC(C(C(COC4C(C
(C(O4)COP(=O)(O)OC(CCC(=O)O)C(=O)O)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 "C[C@H]1C(NC2=C(N1)NC(=NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@
H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(
=O)O)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 { 354, 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 "776.26296637"
}
},
count {
heavy-atom 53,
atom-chiral 11,
atom-chiral-def 10,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}