PC-Compounds ::= {
{
id {
id cid 71188820
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20
},
aid2 {
10,
13,
12,
34,
16,
36,
17,
37,
20,
38,
10,
14,
18,
14,
20,
30,
15,
18,
19,
20,
35,
11,
21,
12,
22,
23,
13,
24,
16,
25,
15,
17,
26,
27,
19,
28,
29,
31,
32,
33
},
order {
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,
double,
single,
single,
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 12,
above 2,
top 11,
bottom 13,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 16,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 15,
bottom 19,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 7,
bottom 9,
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,
37,
38
},
conformers {
{
x {
{ 56589, 10, -4 },
{ 80032, 10, -4 },
{ 65987, 10, -4 },
{ 44524, 10, -4 },
{ 26126, 10, -4 },
{ 59434, 10, -4 },
{ 42138, 10, -4 },
{ 59514, 10, -4 },
{ 28106, 10, -4 },
{ 62493, 10, -4 },
{ 71994, 10, -4 },
{ 71961, 10, -4 },
{ 62441, 10, -4 },
{ 49987, 10, -4 },
{ 50037, 10, -4 },
{ 59319, 10, -4 },
{ 4225, 10, -3 },
{ 6531, 10, -3 },
{ 3249, 10, -3 },
{ 324, 10, -2 },
{ 66892, 10, -4 },
{ 78158, 10, -4 },
{ 73303, 10, -4 },
{ 77495, 10, -4 },
{ 56314, 10, -4 },
{ 53855, 10, -4 },
{ 55486, 10, -4 },
{ 37888, 10, -4 },
{ 7151, 10, -3 },
{ 43487, 10, -4 },
{ 32521, 10, -4 },
{ 26452, 10, -4 },
{ 26242, 10, -4 },
{ 85704, 10, -4 },
{ 21906, 10, -4 },
{ 64052, 10, -4 },
{ 4, 10, 0 },
{ 2, 10, 0 }
},
y {
{ -9992, 10, -4 },
{ -20946, 10, -4 },
{ -35055, 10, -4 },
{ 36706, 10, -4 },
{ -1015, 10, -4 },
{ 7599, 10, -4 },
{ 4498, 10, -4 },
{ 23694, 10, -4 },
{ 15803, 10, -4 },
{ -1921, 10, -4 },
{ -5042, 10, -4 },
{ -15042, 10, -4 },
{ -18101, 10, -4 },
{ 10694, 10, -4 },
{ 20694, 10, -4 },
{ -27602, 10, -4 },
{ 26968, 10, -4 },
{ 15618, 10, -4 },
{ 24791, 10, -4 },
{ 6772, 10, -4 },
{ 2449, 10, -4 },
{ -571, 10, -3 },
{ 1018, 10, -4 },
{ -12246, 10, -4 },
{ -19051, 10, -4 },
{ -24673, 10, -4 },
{ -32475, 10, -4 },
{ 31374, 10, -4 },
{ 15587, 10, -4 },
{ -1553, 10, -4 },
{ 30991, 10, -4 },
{ 26201, 10, -4 },
{ 7497, 10, -4 },
{ -18443, 10, -4 },
{ 15834, 10, -4 },
{ -40945, 10, -4 },
{ 40945, 10, -4 },
{ -61, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
wedge-up,
aromatic,
wedge-up,
wavy
},
aid1 {
6,
6,
8,
8,
10,
12,
13,
14,
17,
20
},
aid2 {
14,
18,
15,
18,
6,
2,
16,
15,
4,
5
}
}
}
}
}
},
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 { 349, 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 8
},
{
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 6
},
{
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
00000580000000B18000001E0010080000081CE1960605B017CC1600A0010661640400802D3110
A0015080385809837C0240C8011E40000F1002D35020B030020000000000000000000000000000
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,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran
-2-yl]-5,6,7,8-tetrahydro-4H-imidazo[4,5-d][1,3]diazepine-5,8-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 "(8R)-3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-5,
6,7,8-tetrahydro-4H-imidazo[4,5-d][1,3]diazepine-5,8-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 "(8R)-3-[(2R,5R)-4-hydroxy-5-(hydroxym
ethyl)oxolan-2-yl]-5,6,7,8-tetrahydro-4H-imidazo[4,5-d][1,3]diazepine-5
,8-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 "(8R)-3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,
6,7,8-tetrahydro-4H-imidazo[4,5-d][1,3]diazepine-5,8-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 "(8R)-3-[(2R,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-
5,6,7,8-tetrahydro-4H-imidazo[4,5-d][1,3]diazepine-5,8-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 "(8R)-3-[(2R,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]
-5,6,7,8-tetrahydro-4H-imidazo[4,5-d][1,3]diazepine-5,8-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/C11H18N4O5/c16-3-7-5(17)1-8(20-7)15-4-13-9-6(18)2
-12-11(19)14-10(9)15/h4-8,11-12,14,16-19H,1-3H2/t5?,6-,7-,8-,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 "DYICAYKBPUTDSF-RHMRFRTESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -22, 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 "286.12771969"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H18N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "286.28"
},
{
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)O)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](O[C@@H](C1O)CO)N2C=NC3=C2NC(NC[C@H]3O)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 "286.12771969"
}
},
count {
heavy-atom 20,
atom-chiral 5,
atom-chiral-def 3,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}