PC-Compounds ::= {
{
id {
id cid 44154879
},
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,
n,
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,
h,
h
},
charge {
{
aid 2,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
5,
5,
5,
6,
6,
6,
7,
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,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
2,
3,
4,
19,
25,
28,
29,
27,
71,
72,
8,
9,
30,
31,
10,
32,
33,
11,
34,
35,
12,
36,
37,
13,
38,
39,
14,
40,
41,
15,
42,
43,
16,
44,
45,
17,
46,
47,
18,
48,
49,
20,
50,
51,
19,
21,
22,
52,
53,
54,
23,
55,
24,
56,
24,
57,
58,
26,
59,
60,
27,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
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,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 },
{ 53001, 10, -4 },
{ 87642, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 74651, 10, -4 },
{ 4001, 10, -3 },
{ 83312, 10, -4 },
{ 3135, 10, -3 },
{ 91972, 10, -4 },
{ 2269, 10, -3 },
{ 100632, 10, -4 },
{ 1403, 10, -3 },
{ 109292, 10, -4 },
{ 117953, 10, -4 },
{ 5369, 10, -4 },
{ 109292, 10, -4 },
{ 126613, 10, -4 },
{ 117953, 10, -4 },
{ 126613, 10, -4 },
{ 61661, 10, -4 },
{ 70321, 10, -4 },
{ 78982, 10, -4 },
{ 4434, 10, -3 },
{ 53001, 10, -4 },
{ 53346, 10, -4 },
{ 61316, 10, -4 },
{ 69976, 10, -4 },
{ 62006, 10, -4 },
{ 52656, 10, -4 },
{ 44685, 10, -4 },
{ 70666, 10, -4 },
{ 78637, 10, -4 },
{ 36025, 10, -4 },
{ 43996, 10, -4 },
{ 87297, 10, -4 },
{ 79326, 10, -4 },
{ 35335, 10, -4 },
{ 27365, 10, -4 },
{ 87987, 10, -4 },
{ 95957, 10, -4 },
{ 18705, 10, -4 },
{ 26675, 10, -4 },
{ 104617, 10, -4 },
{ 96647, 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 },
{ 65646, 10, -4 },
{ 57676, 10, -4 },
{ 66336, 10, -4 },
{ 74307, 10, -4 },
{ 82967, 10, -4 },
{ 74996, 10, -4 },
{ 4744, 10, -3 },
{ 38971, 10, -4 },
{ 41241, 10, -4 },
{ 46801, 10, -4 },
{ 53001, 10, -4 },
{ 59201, 10, -4 },
{ 93011, 10, -4 },
{ 87642, 10, -4 }
},
y {
{ 362, 10, -2 },
{ 462, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 824, 10, -2 },
{ 824, 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 },
{ 212, 10, -2 },
{ 262, 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 },
{ 874, 10, -2 },
{ 824, 10, -2 },
{ 874, 10, -2 },
{ 874, 10, -2 },
{ 724, 10, -2 },
{ 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 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 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 },
{ 9215, 10, -3 },
{ 9215, 10, -3 },
{ 7765, 10, -3 },
{ 7765, 10, -3 },
{ 9215, 10, -3 },
{ 9215, 10, -3 },
{ 92769, 10, -4 },
{ 905, 10, -2 },
{ 82031, 10, -4 },
{ 724, 10, -2 },
{ 662, 10, -2 },
{ 724, 10, -2 },
{ 855, 10, -2 },
{ 762, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
21,
22,
23
},
aid2 {
19,
21,
22,
23,
24,
24
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 381, 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 5
},
{
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 1
},
{
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 14
},
{
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 '00000371F07B30004000000000000000000000000000000000003000
00000000000000010000001C04100000000C00C158043201834000028002204200704200402000
000888980800880820228051108420002090000888070080C00E00000000000400000000000000
080000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N',N'-dimethylpropane-1,3-diamine;2-dodecylbenzenesulfonate"
},
{
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 "N',N'-dimethylpropane-1,3-diamine;2-dodecylbenzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N',N'-dimethylpropane-1,3-diamine;
2-dodecylbenzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N',N'-dimethylpropane-1,3-diamine;2-dodecylbenzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N',N'-dimethylpropane-1,3-diamine;2-dodecylbenzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-aminopropyl(dimethyl)amine;2-laurylbesylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H30O3S.C5H14N2/c1-2-3-4-5-6-7-8-9-10-11-14-17-
15-12-13-16-18(17)22(19,20)21;1-7(2)5-3-4-6/h12-13,15-16H,2-11,14H2,1H3,(H,19,
20,21);3-6H2,1-2H3/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CFFICCCOIWBEIN-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.29943941"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H43N2O3S-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CN(C)CCCN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CN(C)CCCN"
},
{
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 { 948, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.29943941"
}
},
count {
heavy-atom 29,
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
}
}
}