PC-Compounds ::= {
{
id {
id cid 67567464
},
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
},
element {
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,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18
},
aid2 {
8,
11,
13,
33,
16,
34,
8,
12,
15,
14,
15,
12,
18,
29,
17,
18,
9,
19,
10,
20,
21,
11,
22,
23,
13,
24,
14,
25,
26,
16,
27,
17,
28,
30,
31,
32
},
order {
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,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 4,
bottom 9,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 13,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 14,
bottom 17,
below 28,
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
},
conformers {
{
x {
{ 63888, 10, -4 },
{ 70848, 10, -4 },
{ 36418, 10, -4 },
{ 51328, 10, -4 },
{ 51408, 10, -4 },
{ 34032, 10, -4 },
{ 2, 10, 0 },
{ 54387, 10, -4 },
{ 48483, 10, -4 },
{ 54335, 10, -4 },
{ 63855, 10, -4 },
{ 41881, 10, -4 },
{ 71926, 10, -4 },
{ 41931, 10, -4 },
{ 57204, 10, -4 },
{ 34144, 10, -4 },
{ 24384, 10, -4 },
{ 24294, 10, -4 },
{ 58786, 10, -4 },
{ 43889, 10, -4 },
{ 43862, 10, -4 },
{ 48955, 10, -4 },
{ 56838, 10, -4 },
{ 69389, 10, -4 },
{ 7788, 10, -3 },
{ 74662, 10, -4 },
{ 63404, 10, -4 },
{ 40006, 10, -4 },
{ 35381, 10, -4 },
{ 24415, 10, -4 },
{ 18346, 10, -4 },
{ 20404, 10, -4 },
{ 75852, 10, -4 },
{ 31894, 10, -4 }
},
y {
{ -8241, 10, -4 },
{ -34086, 10, -4 },
{ 33507, 10, -4 },
{ 4401, 10, -4 },
{ 20496, 10, -4 },
{ 13, 10, -2 },
{ 12605, 10, -4 },
{ -5119, 10, -4 },
{ -1319, 10, -3 },
{ -213, 10, -2 },
{ -1824, 10, -3 },
{ 7496, 10, -4 },
{ -24145, 10, -4 },
{ 17496, 10, -4 },
{ 12419, 10, -4 },
{ 23769, 10, -4 },
{ 21593, 10, -4 },
{ 3574, 10, -4 },
{ -75, 10, -3 },
{ -9027, 10, -4 },
{ -17324, 10, -4 },
{ -24382, 10, -4 },
{ -26972, 10, -4 },
{ -15444, 10, -4 },
{ -25873, 10, -4 },
{ -18581, 10, -4 },
{ 12388, 10, -4 },
{ 25788, 10, -4 },
{ -4752, 10, -4 },
{ 27793, 10, -4 },
{ 23002, 10, -4 },
{ -1254, 10, -4 },
{ -37747, 10, -4 },
{ 37747, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
wavy
},
aid1 {
4,
4,
5,
5,
8,
11,
12,
16
},
aid2 {
12,
15,
14,
15,
4,
13,
14,
3
}
}
}
}
}
},
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 { 327, 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 5
},
{
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 3
},
{
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 '00000371E073B0000000000000000000000000000001624000000000
00000400000000818000001E0010080000081CE1960605B017CC1600A0010661640400802D3110
A0015080385808837C0240C8011E40000E0002D35020B030020000000000000000000000000000
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 "3-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihy
dro-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 "3-[(2R,5S)-5-(hydroxymethyl)-2-oxolanyl]-7,8-dihydro-4H-im
idazo[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 "3-[(2R,5S)-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 "3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-im
idazo[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 "3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-im
idazo[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 "3-[(2R,5S)-5-methyloltetrahydrofuran-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/C11H16N4O3/c16-4-7-1-2-9(18-7)15-6-14-10-8(17)3-1
2-5-13-11(10)15/h5-9,16-17H,1-4H2,(H,12,13)/t7-,8?,9+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SJKNKTDYJCKONA-UBGVJBJISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -17, 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 "252.12224039"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H16N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "252.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(OC1CO)N2C=NC3=C2NC=NCC3O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NCC3O"
},
{
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 { 919, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "252.12224039"
}
},
count {
heavy-atom 18,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}