PC-Compounds ::= {
{
id {
id cid 15938962
},
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
},
element {
s,
p,
p,
p,
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,
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 23,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
10,
13,
14,
16,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
34,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
43,
43,
43,
44,
44,
46,
47,
48,
48,
48
},
aid2 {
38,
42,
8,
9,
10,
11,
9,
12,
14,
15,
12,
13,
16,
17,
29,
30,
27,
55,
28,
56,
31,
61,
41,
72,
74,
29,
32,
33,
33,
34,
32,
36,
35,
36,
35,
59,
60,
37,
40,
42,
45,
47,
46,
47,
45,
75,
76,
28,
29,
49,
30,
50,
51,
31,
52,
53,
54,
34,
57,
35,
58,
38,
43,
39,
41,
62,
63,
44,
64,
65,
66,
67,
68,
69,
70,
71,
45,
46,
73,
48,
77,
78,
79
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 6,
top 29,
bottom 28,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 7,
top 27,
bottom 30,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 5,
top 18,
bottom 27,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 5,
top 28,
bottom 31,
below 52,
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
},
conformers {
{
x {
{ 155729, 10, -4 },
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 119209, 10, -4 },
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 111109, 10, -4 },
{ 127309, 10, -4 },
{ 106063, 10, -4 },
{ 97897, 10, -4 },
{ 125073, 10, -4 },
{ 113345, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 169755, 10, -4 },
{ 202682, 10, -4 },
{ 189791, 10, -4 },
{ 19911, 10, -3 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 162335, 10, -4 },
{ 153667, 10, -4 },
{ 144538, 10, -4 },
{ 17954, 10, -3 },
{ 136438, 10, -4 },
{ 165672, 10, -4 },
{ 163398, 10, -4 },
{ 186219, 10, -4 },
{ 196004, 10, -4 },
{ 183112, 10, -4 },
{ 199576, 10, -4 },
{ 206254, 10, -4 },
{ 41201, 10, -4 },
{ 54309, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 58819, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 88084, 10, -4 },
{ 148014, 10, -4 },
{ 140086, 10, -4 },
{ 184804, 10, -4 },
{ 177228, 10, -4 },
{ 132962, 10, -4 },
{ 14089, 10, -3 },
{ 168763, 10, -4 },
{ 169563, 10, -4 },
{ 164057, 10, -4 },
{ 157233, 10, -4 },
{ 102428, 10, -4 },
{ 177045, 10, -4 },
{ 122541, 10, -4 },
{ 205177, 10, -4 },
{ 19497, 10, -3 },
{ 201639, 10, -4 },
{ 210395, 10, -4 },
{ 210869, 10, -4 }
},
y {
{ 16998, 10, -4 },
{ 1966, 10, -3 },
{ 2144, 10, -3 },
{ 23221, 10, -4 },
{ 2015, 10, -4 },
{ 7059, 10, -4 },
{ 24638, 10, -4 },
{ 13796, 10, -4 },
{ 25524, 10, -4 },
{ 1156, 10, -3 },
{ 2776, 10, -3 },
{ 17357, 10, -4 },
{ 29085, 10, -4 },
{ 30569, 10, -4 },
{ 12312, 10, -4 },
{ 15121, 10, -4 },
{ 31322, 10, -4 },
{ -10564, 10, -4 },
{ -26658, 10, -4 },
{ -8611, 10, -4 },
{ -23611, 10, -4 },
{ -38611, 10, -4 },
{ 25063, 10, -4 },
{ 14302, 10, -4 },
{ 2734, 10, -4 },
{ 3125, 10, -3 },
{ 7042, 10, -4 },
{ 15122, 10, -4 },
{ -1058, 10, -4 },
{ 12015, 10, -4 },
{ 17879, 10, -4 },
{ -13611, 10, -4 },
{ -18611, 10, -4 },
{ -23611, 10, -4 },
{ -28611, 10, -4 },
{ -13611, 10, -4 },
{ 31768, 10, -4 },
{ 26782, 10, -4 },
{ 30866, 10, -4 },
{ 27126, 10, -4 },
{ 25002, 10, -4 },
{ 15935, 10, -4 },
{ 41711, 10, -4 },
{ 19682, 10, -4 },
{ 21745, 10, -4 },
{ 10177, 10, -4 },
{ 4797, 10, -4 },
{ -2647, 10, -4 },
{ 1523, 10, -4 },
{ 19498, 10, -4 },
{ -545, 10, -3 },
{ 9191, 10, -4 },
{ 23013, 10, -4 },
{ 22194, 10, -4 },
{ 12434, 10, -4 },
{ 29238, 10, -4 },
{ -18611, 10, -4 },
{ -10511, 10, -4 },
{ -41711, 10, -4 },
{ -41711, 10, -4 },
{ 59, 10, -2 },
{ 36, 10, -1 },
{ 3518, 10, -3 },
{ 30402, 10, -4 },
{ 32878, 10, -4 },
{ 19868, 10, -4 },
{ 20687, 10, -4 },
{ 1056, 10, -3 },
{ 41052, 10, -4 },
{ 47876, 10, -4 },
{ 4237, 10, -3 },
{ 35591, 10, -4 },
{ 8899, 10, -4 },
{ 9461, 10, -4 },
{ 32528, 10, -4 },
{ 35865, 10, -4 },
{ -6787, 10, -4 },
{ -7261, 10, -4 },
{ 1494, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
27,
28,
29,
30,
32,
34,
37,
44,
44
},
aid2 {
38,
42,
32,
33,
33,
34,
32,
36,
35,
36,
37,
42,
45,
47,
46,
47,
6,
7,
18,
31,
34,
35,
38,
45,
46
}
}
}
}
}
},
charge 1,
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 { 126, 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 21
},
{
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 7
},
{
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 14
},
{
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 '00000371E07BFC03400000000000000000000000000162C480002C58
0000000000005801FE00001E04100820000C1CE1DF06AFF1BF4C1718A4431667648080F0AD7118
B801583438541883788260C9401E44082F4003DB4822F030020000000000000000000000000000
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 "[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-t
hiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl]
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]meth
oxy-hydroxy-phosphoryl] 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 "[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-
thiazol-3-iumyl]ethoxy-hydroxyphosphoryl]
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydrox
yphosphoryl] 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 "[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,
3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl]
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydro
xyoxolan-2-yl]methoxy-hydroxyphosphoryl] 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 "[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,
3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl]
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydrox
yphosphoryl] 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]
[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5
-yl]ethoxy-oxidanyl-phosphoryl] 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]
[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]e
thoxy-hydroxy-phosphoryl] 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/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(
2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(4
2-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-
2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17-,18-,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FGOYXNBJKMNPDH-SAJUPQAESA-O"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -37, 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 "754.09748924"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H31N9O13P3S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "754.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=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 "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=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 { 352, 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 "754.09748924"
}
},
count {
heavy-atom 48,
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
}
}
}