PC-Compounds ::= {
{
id {
id cid 559673
},
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,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17
},
aid2 {
2,
12,
3,
4,
13,
6,
11,
14,
15,
7,
8,
18,
9,
19,
20,
10,
21,
22,
10,
23,
24,
25,
26,
12,
27,
28,
29,
30,
31,
32,
33,
16,
34,
35,
17,
36,
37,
38,
39,
40,
41,
42,
43
},
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,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 1,
top 3,
bottom 4,
below 13,
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 {
{ 45411, 10, -4 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 4175, 10, -3 },
{ 54071, 10, -4 },
{ 2809, 10, -3 },
{ 2, 10, 0 },
{ 3618, 10, -3 },
{ 2309, 10, -3 },
{ 3309, 10, -3 },
{ 54071, 10, -4 },
{ 45411, 10, -4 },
{ 3175, 10, -3 },
{ 62731, 10, -4 },
{ 45411, 10, -4 },
{ 62731, 10, -4 },
{ 45411, 10, -4 },
{ 33614, 10, -4 },
{ 169, 10, -2 },
{ 14336, 10, -4 },
{ 41844, 10, -4 },
{ 3928, 10, -3 },
{ 17026, 10, -4 },
{ 23738, 10, -4 },
{ 32442, 10, -4 },
{ 39155, 10, -4 },
{ 56192, 10, -4 },
{ 60177, 10, -4 },
{ 4329, 10, -3 },
{ 39305, 10, -4 },
{ 3712, 10, -3 },
{ 2865, 10, -3 },
{ 26381, 10, -4 },
{ 64852, 10, -4 },
{ 68837, 10, -4 },
{ 39305, 10, -4 },
{ 4329, 10, -3 },
{ 68931, 10, -4 },
{ 62731, 10, -4 },
{ 56531, 10, -4 },
{ 51611, 10, -4 },
{ 45411, 10, -4 },
{ 39211, 10, -4 }
},
y {
{ -2306, 10, -4 },
{ -7306, 10, -4 },
{ -12306, 10, -4 },
{ -15966, 10, -4 },
{ 22694, 10, -4 },
{ -22306, 10, -4 },
{ -28184, 10, -4 },
{ -28184, 10, -4 },
{ -37694, 10, -4 },
{ -37694, 10, -4 },
{ 12694, 10, -4 },
{ 7694, 10, -4 },
{ 1354, 10, -4 },
{ 27694, 10, -4 },
{ 27694, 10, -4 },
{ 37694, 10, -4 },
{ 37694, 10, -4 },
{ -19491, 10, -4 },
{ -22814, 10, -4 },
{ -30705, 10, -4 },
{ -30705, 10, -4 },
{ -22814, 10, -4 },
{ -38983, 10, -4 },
{ -4386, 10, -3 },
{ -4386, 10, -3 },
{ -38983, 10, -4 },
{ 6868, 10, -4 },
{ 13771, 10, -4 },
{ 1352, 10, -3 },
{ 6618, 10, -4 },
{ 4454, 10, -4 },
{ 6724, 10, -4 },
{ -1746, 10, -4 },
{ 21868, 10, -4 },
{ 28771, 10, -4 },
{ 28771, 10, -4 },
{ 21868, 10, -4 },
{ 37694, 10, -4 },
{ 43894, 10, -4 },
{ 37694, 10, -4 },
{ 37694, 10, -4 },
{ 43894, 10, -4 },
{ 37694, 10, -4 }
},
style {
annotation {
wavy
},
aid1 {
2
},
aid2 {
13
}
}
}
}
}
},
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 { 253, 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 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 8
},
{
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 '00000371E07230024000000000000000000000000001800000000000
00000000000000000000001E0C000020000814E5C0068200030001100040000000800000000000
000000000800000000020000000000000400008000008000000000000000000000000000000000
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-[cyclopentoxy(methyl)phosphoryl]sulfanyl-N,N-diethyl-eth
anamine"
},
{
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-[[cyclopentyloxy(methyl)phosphoryl]thio]-N,N-diethyletha
namine"
},
{
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-[cyclopentyloxy(methyl)phosphoryl]sulfanyl-N,N
-diethylethanamine"
},
{
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-[cyclopentyloxy(methyl)phosphoryl]sulfanyl-N,N-diethylet
hanamine"
},
{
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-[cyclopentyloxy(methyl)phosphoryl]sulfanyl-N,N-diethyl-e
thanamine"
},
{
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-[[cyclopentoxy(methyl)phosphoryl]thio]ethyl-diethyl-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/C12H26NO2PS/c1-4-13(5-2)10-11-17-16(3,14)15-12-8-
6-7-9-12/h12H,4-11H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PMVOUPZOZITGTQ-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 { 19, 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 "279.14218724"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H26NO2PS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "279.38"
},
{
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)OC1CCCC1"
},
{
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)OC1CCCC1"
},
{
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 "279.14218724"
}
},
count {
heavy-atom 17,
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
}
}
}