PC-Compounds ::= {
{
id {
id cid 93516
},
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,
40,
41,
42,
43
},
element {
s,
p,
o,
o,
o,
n,
n,
c,
c,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
4,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
2,
3,
4,
5,
13,
14,
19,
12,
15,
12,
16,
9,
10,
11,
12,
21,
22,
23,
24,
25,
26,
27,
28,
29,
17,
18,
30,
15,
16,
31,
32,
33,
34,
35,
36,
37,
38,
20,
39,
40,
41,
42,
43
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 1,
top 3,
bottom 4,
below 5,
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,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ 70981, 10, -4 },
{ 6232, 10, -3 },
{ 79641, 10, -4 },
{ 88301, 10, -4 },
{ 74641, 10, -4 },
{ 84641, 10, -4 },
{ 70981, 10, -4 },
{ 3634, 10, -3 },
{ 5366, 10, -3 },
{ 6232, 10, -3 },
{ 5366, 10, -3 },
{ 3634, 10, -3 },
{ 2768, 10, -3 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 85201, 10, -4 },
{ 93671, 10, -4 },
{ 91401, 10, -4 },
{ 69272, 10, -4 },
{ 71541, 10, -4 },
{ 8001, 10, -3 },
{ 9001, 10, -3 },
{ 87741, 10, -4 },
{ 79272, 10, -4 },
{ 3634, 10, -3 },
{ 6232, 10, -3 },
{ 48291, 10, -4 },
{ 4254, 10, -3 },
{ 3634, 10, -3 },
{ 3014, 10, -3 },
{ 2458, 10, -3 },
{ 2231, 10, -3 },
{ 3078, 10, -3 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 683, 10, -3 },
{ 683, 10, -3 },
{ 1683, 10, -3 },
{ -317, 10, -3 },
{ 683, 10, -3 },
{ -817, 10, -3 },
{ -2317, 10, -3 },
{ -2317, 10, -3 },
{ -2817, 10, -3 },
{ -3183, 10, -3 },
{ -1451, 10, -3 },
{ -1817, 10, -3 },
{ 2183, 10, -3 },
{ -817, 10, -3 },
{ -317, 10, -3 },
{ -1817, 10, -3 },
{ 3183, 10, -3 },
{ 1683, 10, -3 },
{ -183, 10, -3 },
{ -183, 10, -3 },
{ -33539, 10, -4 },
{ -3127, 10, -3 },
{ -228, 10, -2 },
{ -2873, 10, -3 },
{ -372, 10, -2 },
{ -3493, 10, -3 },
{ -1761, 10, -3 },
{ -914, 10, -3 },
{ -1141, 10, -3 },
{ 1563, 10, -3 },
{ 303, 10, -3 },
{ -2127, 10, -3 },
{ 3183, 10, -3 },
{ 3803, 10, -3 },
{ 3183, 10, -3 },
{ 222, 10, -2 },
{ 1373, 10, -3 },
{ 11461, 10, -4 },
{ -7936, 10, -4 },
{ -3951, 10, -4 },
{ 437, 10, -3 },
{ -183, 10, -3 },
{ -803, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
6,
6,
7,
7,
14,
14
},
aid2 {
5,
12,
15,
12,
16,
15,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 339, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371E07330024000000000000000000000000000000000002C00
00000000000000018000001E00000020000E14E193062F9696081110A000126764048080291140
A00150202B4410820880404940040408080002D000200000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2-tert-butylpyrimidin-5-yl)oxy-ethoxy-isopropoxy-thioxo-l
ambda5-phosphane"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2-tert-butyl-5-pyrimidinyl)oxy-ethoxy-propan-2-yloxy-sulf
anylidenephosphorane"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2-tert-butylpyrimidin-5-yl)oxy-ethoxy-propan-2-ylo
xy-sulfanylidene-λ5-phosphane"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2-tert-butylpyrimidin-5-yl)oxy-ethoxy-propan-2-yloxy-sulf
anylidene-lambda5-phosphane"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2-tert-butylpyrimidin-5-yl)oxy-ethoxy-propan-2-yloxy-sulf
anylidene-lambda5-phosphane"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2-tert-butylpyrimidin-5-yl)oxy-ethoxy-isopropoxy-thioxo-p
hosphorane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-1
2(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AWYOMXWDGWUJHS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.11670077"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H23N2O3PS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOP(=S)(OC1=CN=C(N=C1)C(C)(C)C)OC(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOP(=S)(OC1=CN=C(N=C1)C(C)(C)C)OC(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 856, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.11670077"
}
},
count {
heavy-atom 20,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}