PC-Compounds ::= {
{
id {
id cid 71086211
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21
},
aid2 {
9,
11,
13,
20,
17,
36,
20,
9,
14,
16,
15,
16,
14,
19,
32,
18,
19,
10,
22,
12,
23,
24,
12,
13,
25,
26,
27,
28,
29,
15,
17,
30,
18,
31,
33,
34,
35,
21,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 5,
bottom 10,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 12,
bottom 13,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 18,
below 31,
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,
39
},
conformers {
{
x {
{ 63888, 10, -4 },
{ 70848, 10, -4 },
{ 36418, 10, -4 },
{ 88068, 10, -4 },
{ 51328, 10, -4 },
{ 51408, 10, -4 },
{ 34032, 10, -4 },
{ 2, 10, 0 },
{ 54387, 10, -4 },
{ 48483, 10, -4 },
{ 63855, 10, -4 },
{ 54335, 10, -4 },
{ 71926, 10, -4 },
{ 41881, 10, -4 },
{ 41931, 10, -4 },
{ 57204, 10, -4 },
{ 34144, 10, -4 },
{ 24384, 10, -4 },
{ 24294, 10, -4 },
{ 7892, 10, -3 },
{ 77842, 10, -4 },
{ 58786, 10, -4 },
{ 43889, 10, -4 },
{ 43862, 10, -4 },
{ 69389, 10, -4 },
{ 48955, 10, -4 },
{ 56838, 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 },
{ 31894, 10, -4 },
{ 71678, 10, -4 },
{ 77174, 10, -4 },
{ 84006, 10, -4 }
},
y {
{ -2148, 10, -4 },
{ -27994, 10, -4 },
{ 396, 10, -2 },
{ -2986, 10, -3 },
{ 10494, 10, -4 },
{ 26588, 10, -4 },
{ 7392, 10, -4 },
{ 18697, 10, -4 },
{ 973, 10, -4 },
{ -7098, 10, -4 },
{ -12148, 10, -4 },
{ -15207, 10, -4 },
{ -18052, 10, -4 },
{ 13588, 10, -4 },
{ 23588, 10, -4 },
{ 18512, 10, -4 },
{ 29862, 10, -4 },
{ 27685, 10, -4 },
{ 9666, 10, -4 },
{ -33898, 10, -4 },
{ -4384, 10, -3 },
{ 5343, 10, -4 },
{ -2934, 10, -4 },
{ -11231, 10, -4 },
{ -9351, 10, -4 },
{ -1829, 10, -3 },
{ -20879, 10, -4 },
{ -1978, 10, -3 },
{ -12488, 10, -4 },
{ 18481, 10, -4 },
{ 3188, 10, -3 },
{ 1341, 10, -4 },
{ 33885, 10, -4 },
{ 29095, 10, -4 },
{ 4838, 10, -4 },
{ 4384, 10, -3 },
{ -43172, 10, -4 },
{ -50004, 10, -4 },
{ -44508, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
wavy
},
aid1 {
5,
5,
6,
6,
9,
11,
14,
17
},
aid2 {
14,
16,
15,
16,
5,
13,
15,
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 { 419, 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 6
},
{
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 2
},
{
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 '00000371E073B8000000000000000000000000000001624000000000
00000400000000818000001E0010080000081CE1960607B817CC1600A80106F16C0400802D3110
A0015080385808837C0240C8011E40000E0002D25020B0300A0000000000000000000000000000
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 "[(2S,5R)-5-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]di
azepin-3-yl)tetrahydrofuran-2-yl]methyl acetate"
},
{
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 "acetic acid
[(2S,5R)-5-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-2-oxol
anyl]methyl ester"
},
{
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 "[(2S,5R)-5-(8-hydroxy-7,8-dihydro-4H-
imidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl acetate"
},
{
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 "[(2S,5R)-5-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]di
azepin-3-yl)oxolan-2-yl]methyl acetate"
},
{
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 "[(2S,5R)-5-(8-oxidanyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]d
iazepin-3-yl)oxolan-2-yl]methyl ethanoate"
},
{
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 "acetic acid
[(2S,5R)-5-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)tetrahy
drofuran-2-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H18N4O4/c1-8(18)20-5-9-2-3-11(21-9)17-7-16-12-
10(19)4-14-6-15-13(12)17/h6-7,9-11,19H,2-5H2,1H3,(H,14,15)/t9-,10?,11+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XWNMCHKIZKSUII-KHUXNXPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -11, 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 "294.13280507"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H18N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "294.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC1CCC(O1)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 "CC(=O)OC[C@@H]1CC[C@@H](O1)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 { 98, 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 "294.13280507"
}
},
count {
heavy-atom 21,
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
}
}
}