PC-Compounds ::= {
{
id {
id cid 9859754
},
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
},
element {
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,
6,
7,
7,
7,
8,
8,
8,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
17,
17,
17
},
aid2 {
13,
14,
11,
27,
14,
28,
15,
29,
16,
9,
10,
16,
24,
9,
16,
17,
11,
14,
18,
12,
19,
13,
20,
21,
15,
22,
23,
25,
26,
30,
31,
32
},
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 10,
above 7,
top 14,
bottom 11,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 12,
bottom 10,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 3,
bottom 10,
below 23,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5672, 10, -3 },
{ 48059, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 6538, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 3732, 10, -3 },
{ 6001, 10, -3 },
{ 2, 10, 0 },
{ 80431, 10, -4 },
{ 827, 10, -2 },
{ 74231, 10, -4 }
},
y {
{ 1845, 10, -3 },
{ -1155, 10, -3 },
{ 1845, 10, -3 },
{ 2845, 10, -3 },
{ -1655, 10, -3 },
{ -3155, 10, -3 },
{ -155, 10, -3 },
{ -1655, 10, -3 },
{ -2655, 10, -3 },
{ 345, 10, -3 },
{ -155, 10, -3 },
{ 345, 10, -3 },
{ 1345, 10, -3 },
{ 1345, 10, -3 },
{ 1845, 10, -3 },
{ -1155, 10, -3 },
{ -1155, 10, -3 },
{ 655, 10, -3 },
{ -465, 10, -3 },
{ 4527, 10, -4 },
{ -2376, 10, -4 },
{ 1965, 10, -3 },
{ 1965, 10, -3 },
{ 155, 10, -3 },
{ 19527, 10, -4 },
{ 12624, 10, -4 },
{ -1465, 10, -3 },
{ 2465, 10, -3 },
{ 3155, 10, -3 },
{ -16919, 10, -4 },
{ -845, 10, -3 },
{ -6181, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wavy
},
aid1 {
10,
11,
13,
14
},
aid2 {
7,
2,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 288, 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 7
},
{
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 4
},
{
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
000600800800009310020080000740001D1602170001F070070000000000000000000000000000
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 "3-[(3R,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyr
an-3-yl]-1-methyl-1-nitroso-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 "3-[(3R,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-3-oxanyl]-1-
methyl-1-nitrosourea"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(3R,4S,6S)-2,4-dihydroxy-6-(hydrox
ymethyl)oxan-3-yl]-1-methyl-1-nitrosourea"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(3R,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-
methyl-1-nitrosourea"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(3R,4S,6S)-6-(hydroxymethyl)-2,4-bis(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 "3-[(3R,4S,6S)-2,4-dihydroxy-6-methylol-tetrahydropyran-3-y
l]-1-methyl-1-nitroso-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/C8H15N3O6/c1-11(10-16)8(15)9-6-5(13)2-4(3-12)17-7
(6)14/h4-7,12-14H,2-3H2,1H3,(H,9,15)/t4-,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 "LYARVJOAHMPQNS-VNEOENNNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "249.09608521"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H15N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "249.22"
},
{
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(CC(OC1O)CO)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[C@H](OC1O)CO)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 { 132, 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 "249.09608521"
}
},
count {
heavy-atom 17,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}