PC-Compounds ::= {
{
id {
id cid 70445447
},
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
},
element {
cl,
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
}
},
bonds {
aid1 {
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,
19,
19,
20
},
aid2 {
11,
10,
13,
12,
29,
14,
33,
18,
35,
10,
15,
17,
16,
17,
15,
20,
30,
19,
20,
11,
21,
12,
22,
13,
23,
14,
24,
25,
26,
16,
18,
27,
19,
28,
31,
32,
34
},
order {
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 2,
top 6,
bottom 11,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 12,
bottom 10,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 13,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 16,
bottom 19,
below 28,
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
},
conformers {
{
x {
{ 38483, 10, -4 },
{ 63888, 10, -4 },
{ 51213, 10, -4 },
{ 81075, 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 },
{ 71926, 10, -4 },
{ 41881, 10, -4 },
{ 41931, 10, -4 },
{ 57204, 10, -4 },
{ 34144, 10, -4 },
{ 24384, 10, -4 },
{ 24294, 10, -4 },
{ 58786, 10, -4 },
{ 4565, 10, -3 },
{ 58704, 10, -4 },
{ 69389, 10, -4 },
{ 67452, 10, -4 },
{ 75376, 10, -4 },
{ 63404, 10, -4 },
{ 29782, 10, -4 },
{ 55347, 10, -4 },
{ 35381, 10, -4 },
{ 24415, 10, -4 },
{ 18346, 10, -4 },
{ 86079, 10, -4 },
{ 20404, 10, -4 },
{ 31894, 10, -4 }
},
y {
{ -14321, 10, -4 },
{ -9404, 10, -4 },
{ -31963, 10, -4 },
{ -2127, 10, -3 },
{ 32344, 10, -4 },
{ 3238, 10, -4 },
{ 19333, 10, -4 },
{ 137, 10, -4 },
{ 11442, 10, -4 },
{ -6282, 10, -4 },
{ -14353, 10, -4 },
{ -22463, 10, -4 },
{ -19404, 10, -4 },
{ -25308, 10, -4 },
{ 6333, 10, -4 },
{ 16332, 10, -4 },
{ 11256, 10, -4 },
{ 22606, 10, -4 },
{ 2043, 10, -3 },
{ 2411, 10, -4 },
{ -1913, 10, -4 },
{ -19868, 10, -4 },
{ -26861, 10, -4 },
{ -16607, 10, -4 },
{ -296, 10, -2 },
{ -30459, 10, -4 },
{ 11225, 10, -4 },
{ 27012, 10, -4 },
{ -36584, 10, -4 },
{ -5915, 10, -4 },
{ 2663, 10, -3 },
{ 2184, 10, -3 },
{ -24931, 10, -4 },
{ -2417, 10, -4 },
{ 36584, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
wedge-up
},
aid1 {
6,
6,
7,
7,
10,
11,
12,
13,
15,
18
},
aid2 {
15,
17,
16,
17,
6,
1,
3,
14,
16,
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 { 387, 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 4
},
{
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 '00000371C073B8000400000000000000000000000001624000000000
00000400000000818000001E0210080000081FE1964605B017CC1600A0010661640400802D3110
A0015080385B08837C0241C8015E40000F0002D35020B030020000000000000000000000000000
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,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)
tetrahydrofuran-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,3S,4R,5R)-3-chloro-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,3S,4R,5R)-3
-chloro-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,3S,4R,5R)-3-chloro-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,3S,4R,5R)-3-chloranyl-5-(hydroxymethyl)-4-oxid
anyl-oxolan-2-yl]-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,3S,4R,5R)-3-chloro-4-hydroxy-5-methylol-tetrah
ydrofuran-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/C11H15ClN4O4/c12-7-9(19)6(2-17)20-11(7)16-4-15-8-
5(18)1-13-3-14-10(8)16/h3-7,9,11,17-19H,1-2H2,(H,13,14)/t5-,6-,7+,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 "JYWSHPMZFVPRRF-LGPRWUOZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -18, 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 "302.0781827"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H15ClN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "302.71"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C2=C(NC=N1)N(C=N2)C3C(C(C(O3)CO)O)Cl)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](C2=C(NC=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O
)Cl)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 { 112, 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 "302.0781827"
}
},
count {
heavy-atom 20,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}