PC-Compounds ::= {
{
id {
id cid 94312
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15
},
aid2 {
9,
12,
10,
28,
11,
29,
14,
31,
16,
17,
9,
13,
16,
16,
17,
30,
10,
18,
11,
19,
12,
20,
14,
21,
15,
22,
23,
24,
25,
17,
26,
27
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 7,
bottom 10,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 11,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 12,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 14,
below 21,
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
},
conformers {
{
x {
{ 50298, 10, -4 },
{ 24608, 10, -4 },
{ 3133, 10, -3 },
{ 63031, 10, -4 },
{ 59529, 10, -4 },
{ 42208, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 42208, 10, -4 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 47208, 10, -4 },
{ 33548, 10, -4 },
{ 53086, 10, -4 },
{ 33548, 10, -4 },
{ 50868, 10, -4 },
{ 42208, 10, -4 },
{ 36684, 10, -4 },
{ 29734, 10, -4 },
{ 31085, 10, -4 },
{ 53332, 10, -4 },
{ 27442, 10, -4 },
{ 31428, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 31428, 10, -4 },
{ 27442, 10, -4 },
{ 2, 10, 0 },
{ 33852, 10, -4 },
{ 56238, 10, -4 },
{ 66676, 10, -4 }
},
y {
{ -11307, 10, -4 },
{ -8216, 10, -4 },
{ -28907, 10, -4 },
{ -27862, 10, -4 },
{ 4571, 10, -4 },
{ 34571, 10, -4 },
{ 4571, 10, -4 },
{ 19571, 10, -4 },
{ -5429, 10, -4 },
{ -11307, 10, -4 },
{ -20817, 10, -4 },
{ -20817, 10, -4 },
{ 9571, 10, -4 },
{ -28907, 10, -4 },
{ 19571, 10, -4 },
{ 9571, 10, -4 },
{ 24571, 10, -4 },
{ -2614, 10, -4 },
{ -15691, 10, -4 },
{ -19847, 10, -4 },
{ -19847, 10, -4 },
{ 10648, 10, -4 },
{ 3745, 10, -4 },
{ -31625, 10, -4 },
{ -34867, 10, -4 },
{ 25397, 10, -4 },
{ 18495, 10, -4 },
{ -12365, 10, -4 },
{ -34571, 10, -4 },
{ 22671, 10, -4 },
{ -32878, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
9,
10,
11,
12
},
aid2 {
7,
2,
3,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 335, 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 '00000371C07338000000000000000000000000000001200000002C00
00000000000000000000001E00100800000814E18006010003C006000800011010000000000000
0000000108000083100A00C0000E40000F1722930000F030020000000000000000000000000000
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro
furan-2-yl]hexahydropyrimidine-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolany
l]-1,3-diazinane-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy
-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-y
l]-1,3-diazinane-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan
-2-yl]-1,3-diazinane-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-
2-yl]-5,6-dihydrouracil"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10
-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZPTBLXKRQACLCR-XVFCMESISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -21, 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 "246.08518617"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H14N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "246.22"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)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 "C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)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 { 119, 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 "246.08518617"
}
},
count {
heavy-atom 17,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}