PC-Compounds ::= {
{
id {
id cid 44147633
},
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
element {
s,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
2,
3,
4,
18,
61,
24,
27,
28,
7,
8,
32,
33,
9,
34,
35,
10,
36,
37,
11,
38,
39,
12,
40,
41,
13,
42,
43,
14,
44,
45,
15,
46,
47,
17,
48,
49,
16,
50,
51,
19,
52,
53,
18,
20,
21,
54,
55,
56,
22,
57,
23,
58,
23,
59,
60,
25,
26,
29,
62,
30,
63,
64,
65,
66,
67,
68,
69,
31,
70,
31,
71,
72
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 117953, 10, -4 },
{ 117953, 10, -4 },
{ 127953, 10, -4 },
{ 107953, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 74651, 10, -4 },
{ 48671, 10, -4 },
{ 83312, 10, -4 },
{ 4001, 10, -3 },
{ 91972, 10, -4 },
{ 3135, 10, -3 },
{ 100632, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 109292, 10, -4 },
{ 117953, 10, -4 },
{ 5369, 10, -4 },
{ 109292, 10, -4 },
{ 126613, 10, -4 },
{ 117953, 10, -4 },
{ 126613, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 74651, 10, -4 },
{ 74651, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 69976, 10, -4 },
{ 62006, 10, -4 },
{ 53346, 10, -4 },
{ 61316, 10, -4 },
{ 70666, 10, -4 },
{ 78637, 10, -4 },
{ 52656, 10, -4 },
{ 44685, 10, -4 },
{ 87297, 10, -4 },
{ 79326, 10, -4 },
{ 36025, 10, -4 },
{ 43996, 10, -4 },
{ 87987, 10, -4 },
{ 95957, 10, -4 },
{ 35335, 10, -4 },
{ 27365, 10, -4 },
{ 104617, 10, -4 },
{ 96647, 10, -4 },
{ 18705, 10, -4 },
{ 26675, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 103923, 10, -4 },
{ 131982, 10, -4 },
{ 117953, 10, -4 },
{ 131982, 10, -4 },
{ 123322, 10, -4 },
{ 51962, 10, -4 },
{ 80021, 10, -4 },
{ 77751, 10, -4 },
{ 80021, 10, -4 },
{ 71551, 10, -4 },
{ 60431, 10, -4 },
{ 51962, 10, -4 },
{ 54231, 10, -4 },
{ 51962, 10, -4 },
{ 80021, 10, -4 },
{ 65991, 10, -4 }
},
y {
{ 362, 10, -2 },
{ 462, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 1055, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 112, 10, -2 },
{ 955, 10, -2 },
{ 905, 10, -2 },
{ 905, 10, -2 },
{ 1105, 10, -2 },
{ 1105, 10, -2 },
{ 805, 10, -2 },
{ 805, 10, -2 },
{ 755, 10, -2 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 26569, 10, -4 },
{ 181, 10, -2 },
{ 15831, 10, -4 },
{ 81, 10, -2 },
{ 243, 10, -2 },
{ 0, 10, 0 },
{ 81, 10, -2 },
{ 493, 10, -2 },
{ 936, 10, -2 },
{ 936, 10, -2 },
{ 105131, 10, -4 },
{ 1136, 10, -2 },
{ 115869, 10, -4 },
{ 115869, 10, -4 },
{ 1136, 10, -2 },
{ 105131, 10, -4 },
{ 774, 10, -2 },
{ 774, 10, -2 },
{ 693, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
20,
21,
22,
24,
24,
25,
26,
29,
30
},
aid2 {
18,
20,
21,
22,
23,
23,
25,
26,
29,
30,
31,
31
}
}
}
}
}
},
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 { 432, 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 1
},
{
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 13
},
{
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 '00000371F07A30004000000000000000000000000000000000003060
00000000000000014000001C04000800000C0881580432C183000082800224424070C200402102
00088818086488082022C0919184200860800048C8071080C00E00000000000400000000000000
080000000000000000'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-dimethylaniline;2-dodecylbenzenesulfonic acid"
},
{
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-dimethylaniline;2-dodecylbenzenesulfonic acid"
},
{
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-dimethylaniline;2-dodecylbenzenesulfonic
acid"
},
{
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-dimethylaniline;2-dodecylbenzenesulfonic acid"
},
{
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-dimethylaniline;2-dodecylbenzenesulfonic acid"
},
{
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 "dimethyl(phenyl)amine;2-laurylbesylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H30O3S.C8H11N/c1-2-3-4-5-6-7-8-9-10-11-14-17-1
5-12-13-16-18(17)22(19,20)21;1-9(2)8-6-4-3-5-7-8/h12-13,15-16H,2-11,14H2,1H3,(
H,19,20,21);3-7H,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VZGPYVJFNILILB-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "447.28071534"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H41NO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "447.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CN(C)C1=CC=CC=C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CN(C)C1=CC=CC=C1"
},
{
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 { 66, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "447.28071534"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 1
}
}
}