PC-Compounds ::= {
{
id {
id cid 44120116
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
18,
18,
18
},
aid2 {
14,
15,
11,
27,
13,
28,
15,
29,
16,
30,
17,
10,
12,
17,
26,
10,
17,
18,
12,
13,
19,
15,
20,
14,
21,
16,
22,
23,
24,
25,
31,
32,
33
},
order {
single,
single,
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
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 13,
bottom 12,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 15,
bottom 11,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 14,
bottom 11,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 16,
bottom 13,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 12,
bottom 4,
below 23,
parity counterclockwise,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 6001, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 2, 10, 0 },
{ 71131, 10, -4 },
{ 77331, 10, -4 },
{ 83531, 10, -4 }
},
y {
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -131, 10, -2 },
{ -19, 10, -2 },
{ -112, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ -162, 10, -2 },
{ -231, 10, -2 },
{ -69, 10, -2 },
{ 162, 10, -2 },
{ 231, 10, -2 },
{ -2, 10, 0 },
{ -262, 10, -2 },
{ -2, 10, 0 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
11,
12,
13,
14,
15
},
aid2 {
2,
8,
3,
16,
4
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 315, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07338000000000000000000000000000000000000002400
00000000000000000000001E001C080000083CF18007030802C006000900000010000000000000
000600800800009310020080000740001F1602170001F070070000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-methyl-1-nitroso-3-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-
(hydroxymethyl)tetrahydropyran-3-yl]urea"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-methyl-1-nitroso-3-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-
(hydroxymethyl)-3-oxanyl]urea"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-methyl-1-nitroso-3-[(2S,3R,4R,5R
,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-methyl-1-nitroso-3-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-
(hydroxymethyl)oxan-3-yl]urea"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(2S,3R,4R,5R,6S)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)
oxan-3-yl]-1-methyl-1-nitroso-urea"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-methyl-1-nitroso-3-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-
methylol-tetrahydropyran-3-yl]urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)1
8-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4+,5-,6+,7-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZSJLQEPLLKMAKR-FHKSGDNWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -14, 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 "265.09099983"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H15N3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "265.22"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C(=O)N[C@@H]1[C@H]([C@H]([C@@H](O[C@@H]1O)CO)O)O)N=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 152, 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 "265.09099983"
}
},
count {
heavy-atom 18,
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
}
}
}