PC-Compounds ::= {
{
id {
id cid 67375220
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38
},
aid2 {
17,
23,
18,
24,
19,
55,
20,
56,
25,
65,
26,
66,
33,
69,
34,
70,
17,
27,
31,
18,
28,
32,
29,
31,
30,
32,
27,
37,
59,
28,
38,
60,
35,
37,
36,
38,
21,
39,
22,
40,
21,
23,
41,
22,
24,
42,
43,
44,
45,
46,
25,
47,
26,
48,
49,
50,
51,
52,
29,
30,
33,
34,
53,
54,
35,
57,
36,
58,
61,
62,
63,
64,
67,
68
},
order {
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,
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 1,
top 9,
bottom 21,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 10,
bottom 22,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 21,
bottom 23,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 22,
bottom 24,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 19,
bottom 25,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 20,
bottom 26,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 7,
top 29,
bottom 35,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 8,
top 30,
bottom 36,
below 58,
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
},
conformers {
{
x {
{ 45542, 10, -4 },
{ 45542, 10, -4 },
{ 32867, 10, -4 },
{ 32867, 10, -4 },
{ 62729, 10, -4 },
{ 62729, 10, -4 },
{ 18072, 10, -4 },
{ 18072, 10, -4 },
{ 32982, 10, -4 },
{ 32982, 10, -4 },
{ 33062, 10, -4 },
{ 33062, 10, -4 },
{ 15686, 10, -4 },
{ 15686, 10, -4 },
{ 1654, 10, -4 },
{ 1654, 10, -4 },
{ 36041, 10, -4 },
{ 36041, 10, -4 },
{ 35988, 10, -4 },
{ 35988, 10, -4 },
{ 30137, 10, -4 },
{ 30137, 10, -4 },
{ 45509, 10, -4 },
{ 45509, 10, -4 },
{ 5358, 10, -3 },
{ 5358, 10, -3 },
{ 23535, 10, -4 },
{ 23535, 10, -4 },
{ 23585, 10, -4 },
{ 23585, 10, -4 },
{ 38858, 10, -4 },
{ 38858, 10, -4 },
{ 15798, 10, -4 },
{ 15798, 10, -4 },
{ 6038, 10, -4 },
{ 6038, 10, -4 },
{ 5948, 10, -4 },
{ 5948, 10, -4 },
{ 4044, 10, -3 },
{ 4044, 10, -3 },
{ 29862, 10, -4 },
{ 40358, 10, -4 },
{ 25543, 10, -4 },
{ 25516, 10, -4 },
{ 25543, 10, -4 },
{ 25516, 10, -4 },
{ 51043, 10, -4 },
{ 51042, 10, -4 },
{ 49106, 10, -4 },
{ 5703, 10, -3 },
{ 49106, 10, -4 },
{ 5703, 10, -3 },
{ 45058, 10, -4 },
{ 45058, 10, -4 },
{ 37001, 10, -4 },
{ 37001, 10, -4 },
{ 2166, 10, -3 },
{ 11436, 10, -4 },
{ 17035, 10, -4 },
{ 17035, 10, -4 },
{ 6069, 10, -4 },
{ 0, 10, 0 },
{ 6069, 10, -4 },
{ 0, 10, 0 },
{ 67733, 10, -4 },
{ 67733, 10, -4 },
{ 2058, 10, -4 },
{ 2058, 10, -4 },
{ 13548, 10, -4 },
{ 13548, 10, -4 }
},
y {
{ 120326, 10, -4 },
{ 27181, 10, -4 },
{ 97767, 10, -4 },
{ 4621, 10, -4 },
{ 10846, 10, -3 },
{ 15314, 10, -4 },
{ 162074, 10, -4 },
{ 68928, 10, -4 },
{ 132968, 10, -4 },
{ 39822, 10, -4 },
{ 149062, 10, -4 },
{ 55917, 10, -4 },
{ 129867, 10, -4 },
{ 36721, 10, -4 },
{ 141172, 10, -4 },
{ 48026, 10, -4 },
{ 123447, 10, -4 },
{ 30302, 10, -4 },
{ 107267, 10, -4 },
{ 14121, 10, -4 },
{ 115376, 10, -4 },
{ 22231, 10, -4 },
{ 110326, 10, -4 },
{ 17181, 10, -4 },
{ 104422, 10, -4 },
{ 11276, 10, -4 },
{ 136062, 10, -4 },
{ 42917, 10, -4 },
{ 146062, 10, -4 },
{ 52917, 10, -4 },
{ 140986, 10, -4 },
{ 4784, 10, -3 },
{ 152336, 10, -4 },
{ 5919, 10, -3 },
{ 150159, 10, -4 },
{ 57014, 10, -4 },
{ 13214, 10, -3 },
{ 38995, 10, -4 },
{ 127817, 10, -4 },
{ 34672, 10, -4 },
{ 106317, 10, -4 },
{ 9723, 10, -4 },
{ 11954, 10, -3 },
{ 111243, 10, -4 },
{ 26394, 10, -4 },
{ 18097, 10, -4 },
{ 113123, 10, -4 },
{ 19977, 10, -4 },
{ 10013, 10, -3 },
{ 99271, 10, -4 },
{ 6984, 10, -4 },
{ 6125, 10, -4 },
{ 140955, 10, -4 },
{ 4781, 10, -3 },
{ 93146, 10, -4 },
{ 0, 10, 0 },
{ 154355, 10, -4 },
{ 63596, 10, -4 },
{ 123815, 10, -4 },
{ 3067, 10, -3 },
{ 156359, 10, -4 },
{ 151569, 10, -4 },
{ 63214, 10, -4 },
{ 58424, 10, -4 },
{ 104799, 10, -4 },
{ 11654, 10, -4 },
{ 127312, 10, -4 },
{ 34167, 10, -4 },
{ 166314, 10, -4 },
{ 73168, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up
},
aid1 {
9,
9,
10,
10,
11,
11,
12,
12,
17,
18,
19,
20,
23,
24,
27,
28,
33,
34
},
aid2 {
27,
31,
28,
32,
29,
31,
30,
32,
9,
10,
3,
4,
25,
26,
29,
30,
7,
8
}
}
}
}
}
},
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 { 356, 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 12
},
{
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 8
},
{
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 4
},
{
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 '00000371F07BFC00000000000000000000000000000162C489000000
0000040800000081E000001E0010080000081CE1960605B017CC1600A0010661640400802D3110
A0015080385808837C0240C8011E40000F0002D35020B030020000000000000000000000000000
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 "(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofu
ran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol"
},
{
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 "(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]
-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol"
},
{
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 "(8R)-3-[(2R,4S,5R)-4-hydroxy-5
-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin
-8-ol"
},
{
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 "(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]
-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol"
},
{
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 "(8R)-3-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-y
l]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol"
},
{
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 "(8R)-3-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-
yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/2C11H16N4O4/c2*16-3-8-6(17)1-9(19-8)15-5-14-10-7(
18)2-12-4-13-11(10)15/h2*4-9,16-18H,1-3H2,(H,12,13)/t2*6-,7+,8+,9+/m00/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RMYDVQYPESNSLX-TYIXXHQUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "536.23431001"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H32N8O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "536.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O.C1C(C(OC1N2C=NC3=C2NC=NCC
3O)CO)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[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O.C1[C@@H]
([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)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 { 224, 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 "536.23431001"
}
},
count {
heavy-atom 38,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}