PC-Compounds ::= {
{
id {
id cid 178033
},
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
},
element {
s,
p,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16
},
aid2 {
2,
8,
3,
4,
16,
11,
6,
9,
10,
8,
17,
18,
11,
12,
13,
19,
20,
21,
14,
22,
23,
15,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 2,
above 1,
top 3,
bottom 4,
below 16,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 76962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 66962, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 92573, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 104142, 10, -4 },
{ 97942, 10, -4 },
{ 91742, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 72331, 10, -4 },
{ 63862, 10, -4 },
{ 61592, 10, -4 }
},
y {
{ -817, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ -1183, 10, -3 },
{ -317, 10, -3 },
{ -817, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ -817, 10, -3 },
{ 683, 10, -3 },
{ -317, 10, -3 },
{ -317, 10, -3 },
{ 1183, 10, -3 },
{ -317, 10, -3 },
{ 1183, 10, -3 },
{ 549, 10, -3 },
{ -12919, 10, -4 },
{ -12919, 10, -4 },
{ 493, 10, -3 },
{ 158, 10, -3 },
{ 158, 10, -3 },
{ -12919, 10, -4 },
{ -12919, 10, -4 },
{ 5754, 10, -4 },
{ 12656, 10, -4 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ -8539, 10, -4 },
{ -627, 10, -3 },
{ 2199, 10, -4 },
{ 1183, 10, -3 },
{ 1803, 10, -3 },
{ 1183, 10, -3 },
{ 2199, 10, -4 },
{ -7, 10, -3 },
{ -8539, 10, -4 },
{ 172, 10, -2 },
{ 1493, 10, -3 },
{ 6461, 10, -4 },
{ 859, 10, -3 },
{ 1086, 10, -3 },
{ 239, 10, -3 }
},
style {
annotation {
wavy
},
aid1 {
2
},
aid2 {
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 { 22, 10, 1 }
},
{
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 4
},
{
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 9
},
{
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 '00000371E07230024000000000000000000000000000000000000000
00000000000000000000001E0C000020000D00E5C0068200030001100040000000800000000000
000000000800000000000000000000000000008000000000000000000000000000000000000000
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 "N,N-diethyl-2-[isobutoxy(methyl)phosphoryl]sulfanyl-ethana
mine"
},
{
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 "N,N-diethyl-2-[[methyl(2-methylpropoxy)phosphoryl]thio]eth
anamine"
},
{
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 "N,N-diethyl-2-[methyl(2-methylpropoxy)phosph
oryl]sulfanylethanamine"
},
{
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 "N,N-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanyle
thanamine"
},
{
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 "N,N-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanyl-
ethanamine"
},
{
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 "diethyl-[2-[[isobutoxy(methyl)phosphoryl]thio]ethyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3
)4/h11H,6-10H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MNLAVFKVRUQAKW-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 { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.14218724"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H26NO2PS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCSP(=O)(C)OCC(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 "CCN(CC)CCSP(=O)(C)OCC(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 { 548, 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 "267.14218724"
}
},
count {
heavy-atom 16,
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
}
}
}