PC-Compounds ::= {
{
id {
id cid 44145136
},
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,
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54,
55,
56,
57,
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59,
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61,
62,
63,
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66,
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68,
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70,
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73,
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75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
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h,
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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,
2,
3,
3,
4,
4,
5,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49
},
aid2 {
5,
6,
7,
32,
29,
102,
30,
103,
31,
104,
113,
42,
117,
43,
118,
46,
120,
24,
25,
26,
39,
40,
45,
45,
119,
15,
16,
50,
51,
17,
52,
53,
18,
54,
55,
19,
56,
57,
20,
58,
59,
21,
60,
61,
22,
62,
63,
23,
64,
65,
27,
66,
67,
28,
68,
69,
29,
70,
71,
30,
72,
73,
31,
74,
75,
33,
76,
77,
32,
34,
35,
78,
36,
79,
37,
80,
38,
81,
82,
83,
41,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
44,
94,
42,
95,
96,
43,
97,
98,
44,
99,
47,
100,
48,
101,
105,
46,
49,
106,
107,
108,
109,
110,
111,
112,
114,
115,
116
},
order {
single,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 2,
top 24,
bottom 35,
below 78,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 25,
bottom 36,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 26,
bottom 37,
below 80,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 8,
top 39,
bottom 47,
below 100,
parity any,
type tetrahedral
},
tetrahedral {
center 43,
above 9,
top 40,
bottom 48,
below 101,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 10,
top 45,
bottom 49,
below 106,
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,
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120
},
conformers {
{
x {
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{ 53001, 10, -4 },
{ 87642, 10, -4 },
{ 4434, 10, -3 },
{ 117953, 10, -4 },
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{ 4434, 10, -3 },
{ 47631, 10, -4 },
{ 75691, 10, -4 },
{ 93011, 10, -4 }
},
y {
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{ 1024, 10, -2 },
{ 1174, 10, -2 },
{ 462, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
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{ 212, 10, -2 },
{ 262, 10, -2 },
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{ 262, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 874, 10, -2 },
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{ 262, 10, -2 },
{ 212, 10, -2 },
{ 824, 10, -2 },
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{ 1124, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 874, 10, -2 },
{ 874, 10, -2 },
{ 1174, 10, -2 },
{ 212, 10, -2 },
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{ 160869, 10, -4 },
{ 62, 10, -2 },
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{ 190869, 10, -4 },
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{ 160869, 10, -4 },
{ 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 },
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{ 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 },
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{ 107149, 10, -4 },
{ 107149, 10, -4 },
{ 103477, 10, -4 },
{ 96574, 10, -4 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 793, 10, -2 },
{ 943, 10, -2 },
{ 1186, 10, -2 },
{ 26569, 10, -4 },
{ 181, 10, -2 },
{ 15831, 10, -4 },
{ 81, 10, -2 },
{ 92769, 10, -4 },
{ 905, 10, -2 },
{ 82031, 10, -4 },
{ 874, 10, -2 },
{ 812, 10, -2 },
{ 874, 10, -2 },
{ 112031, 10, -4 },
{ 1205, 10, -2 },
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{ 243, 10, -2 },
{ 176946, 10, -4 },
{ 170043, 10, -4 },
{ 155043, 10, -4 },
{ 161946, 10, -4 },
{ 0, 10, 0 },
{ 182769, 10, -4 },
{ 152769, 10, -4 },
{ 693, 10, -2 },
{ 993, 10, -2 },
{ 1143, 10, -2 },
{ 81, 10, -2 },
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{ 493, 10, -2 },
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{ 160869, 10, -4 },
{ 197069, 10, -4 },
{ 142769, 10, -4 },
{ 188969, 10, -4 },
{ 172769, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy
},
aid1 {
28,
28,
29,
30,
31,
32,
34,
38,
41,
42,
43,
46
},
aid2 {
32,
34,
2,
3,
4,
38,
41,
44,
44,
8,
9,
10
}
}
}
}
}
},
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 { 644, 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 11
},
{
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 8
},
{
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 24
},
{
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 '00000371F07F3C004000000000000000000000000000000000003000
00000000000000010000001E04100800000C14E1D806330183400282A00222622074420040A000
000988183800880A30228019108420002080009888070080C00E00000000000400000000000000
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 "1-[bis(2-hydroxypropyl)amino]propan-2-ol;2-dodecylbenzenes
ulfonic acid;2-hydroxy-N,N-bis(2-hydroxypropyl)propanamidine"
},
{
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 "1-[bis(2-hydroxypropyl)amino]-2-propanol;2-dodecylbenzenes
ulfonic acid;2-hydroxy-N,N-bis(2-hydroxypropyl)propanimidamide"
},
{
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 "1-[bis(2-hydroxypropyl)amino]propan-2-ol;2-dodecylbenzenes
ulfonic acid;2-hydroxy-N,N-bis(2-hydroxypropyl)propanimidamide"
},
{
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 "1-[bis(2-hydroxypropyl)amino]propan-2-ol;2-dodecylbenzenes
ulfonic acid;2-hydroxy-N,N-bis(2-hydroxypropyl)propanimidamide"
},
{
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 "1-[bis(2-oxidanylpropyl)amino]propan-2-ol;2-dodecylbenzene
sulfonic acid;2-oxidanyl-N,N-bis(2-oxidanylpropyl)propanimidamide"
},
{
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 "1-[bis(2-hydroxypropyl)amino]propan-2-ol;2-hydroxy-N,N-bis
(2-hydroxypropyl)propionamidine;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.C9H20N2O3.C9H21NO3/c1-2-3-4-5-6-7-8-9-1
0-11-14-17-15-12-13-16-18(17)22(19,20)21;1-6(12)4-11(5-7(2)13)9(10)8(3)14;1-7(
11)4-10(5-8(2)12)6-9(3)13/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6-8,10,12-1
4H,4-5H2,1-3H3;7-9,11-13H,4-6H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NHJUTUFTRIVBHP-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 "721.49110202"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C36H71N3O9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "722.0"
},
{
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.CC(CN(CC(C)O)CC(C)O)O.CC
(CN(CC(C)O)C(=N)C(C)O)O"
},
{
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.CC(CN(CC(C)O)CC(C)O)O.CC
(CN(CC(C)O)C(=N)C(C)O)O"
},
{
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 { 215, 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 "721.49110202"
}
},
count {
heavy-atom 49,
atom-chiral 6,
atom-chiral-def 0,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers 4
}
}
}