PC-Compounds ::= {
{
id {
id cid 67567707
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
18,
18,
19,
20
},
aid2 {
10,
13,
11,
28,
12,
29,
14,
34,
19,
36,
10,
15,
17,
16,
17,
15,
20,
32,
19,
20,
11,
21,
12,
22,
13,
23,
14,
24,
25,
26,
16,
18,
27,
19,
30,
31,
33,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 6,
bottom 11,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 12,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 13,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 9,
bottom 18,
below 33,
parity any,
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
},
conformers {
{
x {
{ 71835, 10, -4 },
{ 46431, 10, -4 },
{ 59161, 10, -4 },
{ 89022, 10, -4 },
{ 26135, 10, -4 },
{ 59276, 10, -4 },
{ 59356, 10, -4 },
{ 41979, 10, -4 },
{ 27947, 10, -4 },
{ 62335, 10, -4 },
{ 5643, 10, -3 },
{ 62282, 10, -4 },
{ 71803, 10, -4 },
{ 79874, 10, -4 },
{ 49829, 10, -4 },
{ 49878, 10, -4 },
{ 65152, 10, -4 },
{ 42091, 10, -4 },
{ 32331, 10, -4 },
{ 32241, 10, -4 },
{ 66733, 10, -4 },
{ 53598, 10, -4 },
{ 66652, 10, -4 },
{ 77336, 10, -4 },
{ 754, 10, -2 },
{ 83324, 10, -4 },
{ 71352, 10, -4 },
{ 43313, 10, -4 },
{ 63294, 10, -4 },
{ 46958, 10, -4 },
{ 39429, 10, -4 },
{ 43329, 10, -4 },
{ 26167, 10, -4 },
{ 94026, 10, -4 },
{ 28352, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -5251, 10, -4 },
{ -10168, 10, -4 },
{ -27811, 10, -4 },
{ -17118, 10, -4 },
{ 32432, 10, -4 },
{ 7391, 10, -4 },
{ 23485, 10, -4 },
{ 4289, 10, -4 },
{ 15594, 10, -4 },
{ -213, 10, -3 },
{ -10201, 10, -4 },
{ -1831, 10, -3 },
{ -15251, 10, -4 },
{ -21155, 10, -4 },
{ 10485, 10, -4 },
{ 20485, 10, -4 },
{ 15409, 10, -4 },
{ 26759, 10, -4 },
{ 24582, 10, -4 },
{ 6563, 10, -4 },
{ 224, 10, -3 },
{ -15716, 10, -4 },
{ -22708, 10, -4 },
{ -12454, 10, -4 },
{ -25448, 10, -4 },
{ -26306, 10, -4 },
{ 15378, 10, -4 },
{ -15528, 10, -4 },
{ -32432, 10, -4 },
{ 306, 10, -2 },
{ 32358, 10, -4 },
{ -1762, 10, -4 },
{ 23919, 10, -4 },
{ -20778, 10, -4 },
{ 1735, 10, -4 },
{ 31538, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wavy,
wavy,
wedge-down,
aromatic,
wavy
},
aid1 {
6,
6,
7,
7,
10,
11,
12,
13,
15,
19
},
aid2 {
15,
17,
16,
17,
6,
2,
3,
14,
16,
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 384, 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 7
},
{
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 5
},
{
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 2
},
{
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 '00000371E073B8000000000000000000000000000001624000000000
00000400000000818000001E0010080000081CE1960605B017CC1600A0010661640000802D3110
A001508038500883780240C8011E40000F4003D34020F030020000000000000000000000000000
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 "(2R,5R)-2-(7-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]dia
zepin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol"
},
{
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,5R)-2-(7-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]dia
zepin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,5R)-2-(7-hydroxy-7,8-dihydro-4H-i
midazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,5R)-2-(7-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]dia
zepin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,5R)-2-(hydroxymethyl)-5-(7-oxidanyl-7,8-dihydro-4H-imi
dazo[4,5-d][1,3]diazepin-3-yl)oxolane-3,4-diol"
},
{
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,5R)-2-(7-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]dia
zepin-3-yl)-5-methylol-tetrahydrofuran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-5-1-
7(17)12-3-13-10(5)15/h3-4,6-9,11,16-19H,1-2H2,(H,12,13)/t6-,7?,8?,9?,11-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KINKUHCNMYKMHT-XBBZWDDHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -26, 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 "284.11206962"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H16N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(N=CNC2=C1N=CN2C3C(C(C(O3)CO)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 "C1C(N=CNC2=C1N=CN2[C@H]3C(C([C@H](O3)CO)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 { 132, 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 "284.11206962"
}
},
count {
heavy-atom 20,
atom-chiral 5,
atom-chiral-def 2,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}