PC-Compounds ::= {
{
id {
id cid 68219514
},
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 {
i,
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,
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,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
18,
19,
19,
20,
20
},
aid2 {
20,
10,
13,
12,
29,
14,
35,
18,
37,
10,
15,
17,
16,
17,
15,
33,
34,
19,
20,
36,
11,
21,
12,
22,
23,
13,
24,
14,
25,
26,
27,
16,
18,
28,
19,
30,
31,
32,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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 12,
above 3,
top 11,
bottom 13,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 14,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 16,
bottom 19,
below 30,
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,
36,
37,
38,
39
},
conformers {
{
x {
{ 29968, 10, -4 },
{ 36377, 10, -4 },
{ 55345, 10, -4 },
{ 37657, 10, -4 },
{ 23644, 10, -4 },
{ 44467, 10, -4 },
{ 49467, 10, -4 },
{ 26867, 10, -4 },
{ 31779, 10, -4 },
{ 44467, 10, -4 },
{ 52558, 10, -4 },
{ 49467, 10, -4 },
{ 39467, 10, -4 },
{ 3359, 10, -3 },
{ 36377, 10, -4 },
{ 39467, 10, -4 },
{ 52558, 10, -4 },
{ 3359, 10, -3 },
{ 37657, 10, -4 },
{ 35846, 10, -4 },
{ 38943, 10, -4 },
{ 58222, 10, -4 },
{ 55658, 10, -4 },
{ 55591, 10, -4 },
{ 33344, 10, -4 },
{ 29283, 10, -4 },
{ 2845, 10, -3 },
{ 58454, 10, -4 },
{ 61511, 10, -4 },
{ 31068, 10, -4 },
{ 42797, 10, -4 },
{ 41964, 10, -4 },
{ 22259, 10, -4 },
{ 25578, 10, -4 },
{ 34013, 10, -4 },
{ 25613, 10, -4 },
{ 2, 10, 0 },
{ 40986, 10, -4 },
{ 40153, 10, -4 }
},
y {
{ 5278, 10, -3 },
{ -21028, 10, -4 },
{ -38628, 10, -4 },
{ -47764, 10, -4 },
{ 17283, 10, -4 },
{ -515, 10, -3 },
{ 10238, 10, -4 },
{ -2362, 10, -4 },
{ 35554, 10, -4 },
{ -1515, 10, -3 },
{ -21028, 10, -4 },
{ -30538, 10, -4 },
{ -30538, 10, -4 },
{ -38628, 10, -4 },
{ 728, 10, -4 },
{ 10238, 10, -4 },
{ 728, 10, -4 },
{ 18329, 10, -4 },
{ 27464, 10, -4 },
{ 4469, 10, -3 },
{ -12335, 10, -4 },
{ -2355, 10, -3 },
{ -15658, 10, -4 },
{ -29569, 10, -4 },
{ -29569, 10, -4 },
{ -34169, 10, -4 },
{ -42096, 10, -4 },
{ -1188, 10, -4 },
{ -3798, 10, -3 },
{ 12665, 10, -4 },
{ 23997, 10, -4 },
{ 31924, 10, -4 },
{ 1786, 10, -4 },
{ -8427, 10, -4 },
{ -5278, 10, -3 },
{ 34906, 10, -4 },
{ 22299, 10, -4 },
{ 41223, 10, -4 },
{ 4915, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
wedge-down
},
aid1 {
6,
6,
7,
7,
10,
12,
13,
15,
18
},
aid2 {
15,
17,
16,
17,
6,
3,
14,
16,
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 314, 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 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 6
},
{
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 '00000371E073B8000002000000000000000000000001624000000000
00000000000000018000001E0030080000081CE1960605B017CC1600A0010661640400802D3110
A0015080385808837C0240C8011E40000F1002D35020B030020000000000000000000000000000
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 "(2R,3S,5R)-5-[5-amino-4-[(1R)-1-hydroxy-2-(iodomethylamino
)ethyl]imidazol-1-yl]-2-(hydroxymethyl)tetrahydrofuran-3-ol"
},
{
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 "(2R,3S,5R)-5-[5-amino-4-[(1R)-1-hydroxy-2-(iodomethylamino
)ethyl]-1-imidazolyl]-2-(hydroxymethyl)-3-oxolanol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S,5R)-5-[5-amino-4-[(1R)-
1-hydroxy-2-(iodomethylamino)ethyl]imidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S,5R)-5-[5-amino-4-[(1R)-1-hydroxy-2-(iodomethylamino
)ethyl]imidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S,5R)-5-[5-azanyl-4-[(1R)-2-(iodanylmethylamino)-1-ox
idanyl-ethyl]imidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3S,5R)-5-[5-amino-4-[(1R)-1-hydroxy-2-(iodomethylamino
)ethyl]imidazol-1-yl]-2-methylol-tetrahydrofuran-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C11H19IN4O4/c12-4-14-2-7(19)10-11(13)16(5-15-10)9
-1-6(18)8(3-17)20-9/h5-9,14,17-19H,1-4,13H2/t6-,7+,8+,9+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FIOSFKMHJQLTBS-JQCXWYLXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -9, 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 "398.04510"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C11H19IN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C(C(OC1N2C=NC(=C2N)C(CNCI)O)CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1[C@@H]([C@H](O[C@H]1N2C=NC(=C2N)[C@@H](CNCI)O)CO)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 { 126, 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 "398.04510"
}
},
count {
heavy-atom 20,
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
}
}
}