PC-Compounds ::= {
{
id {
id cid 58930728
},
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,
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
},
element {
pt,
o,
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,
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,
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 1,
value 2
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
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,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
2,
3,
6,
7,
14,
56,
15,
57,
14,
15,
8,
44,
45,
9,
46,
47,
9,
10,
42,
11,
43,
12,
48,
49,
13,
50,
51,
13,
52,
53,
54,
55,
16,
17,
18,
58,
59,
19,
60,
61,
20,
62,
63,
21,
64,
65,
22,
66,
67,
23,
68,
69,
24,
70,
71,
25,
72,
73,
26,
74,
75,
27,
76,
77,
28,
78,
79,
29,
80,
81,
30,
82,
83,
31,
84,
85,
32,
86,
87,
33,
88,
89,
34,
90,
91,
35,
92,
93,
36,
94,
95,
37,
96,
97,
38,
98,
99,
39,
100,
101,
40,
102,
103,
41,
104,
105,
106,
107,
108,
109,
110,
111
},
order {
complex,
complex,
complex,
complex,
single,
single,
single,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 9,
bottom 10,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 8,
bottom 11,
below 43,
parity clockwise,
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
},
conformers {
{
x {
{ 52619, 10, -4 },
{ 60709, 10, -4 },
{ 60709, 10, -4 },
{ 50528, 10, -4 },
{ 7089, 10, -3 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 59664, 10, -4 },
{ 69844, 10, -4 },
{ 67754, 10, -4 },
{ 77935, 10, -4 },
{ 66709, 10, -4 },
{ 8707, 10, -3 },
{ 74799, 10, -4 },
{ 9516, 10, -3 },
{ 73754, 10, -4 },
{ 104296, 10, -4 },
{ 81844, 10, -4 },
{ 112386, 10, -4 },
{ 80798, 10, -4 },
{ 121521, 10, -4 },
{ 88888, 10, -4 },
{ 129611, 10, -4 },
{ 87843, 10, -4 },
{ 138747, 10, -4 },
{ 95933, 10, -4 },
{ 146837, 10, -4 },
{ 94888, 10, -4 },
{ 155973, 10, -4 },
{ 102978, 10, -4 },
{ 164063, 10, -4 },
{ 101933, 10, -4 },
{ 173198, 10, -4 },
{ 110023, 10, -4 },
{ 181288, 10, -4 },
{ 3822, 10, -3 },
{ 3822, 10, -3 },
{ 44877, 10, -4 },
{ 51805, 10, -4 },
{ 44877, 10, -4 },
{ 51805, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 66373, 10, -4 },
{ 60061, 10, -4 },
{ 73714, 10, -4 },
{ 70472, 10, -4 },
{ 81402, 10, -4 },
{ 73475, 10, -4 },
{ 60749, 10, -4 },
{ 63991, 10, -4 },
{ 83603, 10, -4 },
{ 9153, 10, -3 },
{ 80759, 10, -4 },
{ 77517, 10, -4 },
{ 98627, 10, -4 },
{ 907, 10, -2 },
{ 67794, 10, -4 },
{ 71036, 10, -4 },
{ 100829, 10, -4 },
{ 108756, 10, -4 },
{ 87803, 10, -4 },
{ 84561, 10, -4 },
{ 115853, 10, -4 },
{ 107926, 10, -4 },
{ 74838, 10, -4 },
{ 7808, 10, -3 },
{ 118054, 10, -4 },
{ 125981, 10, -4 },
{ 94848, 10, -4 },
{ 91606, 10, -4 },
{ 133078, 10, -4 },
{ 125152, 10, -4 },
{ 81883, 10, -4 },
{ 85125, 10, -4 },
{ 13528, 10, -3 },
{ 143207, 10, -4 },
{ 101893, 10, -4 },
{ 98651, 10, -4 },
{ 150304, 10, -4 },
{ 142377, 10, -4 },
{ 88928, 10, -4 },
{ 9217, 10, -3 },
{ 152506, 10, -4 },
{ 160432, 10, -4 },
{ 108938, 10, -4 },
{ 105696, 10, -4 },
{ 16753, 10, -3 },
{ 159603, 10, -4 },
{ 95973, 10, -4 },
{ 99215, 10, -4 },
{ 169731, 10, -4 },
{ 177658, 10, -4 },
{ 106379, 10, -4 },
{ 115039, 10, -4 },
{ 113667, 10, -4 },
{ 184933, 10, -4 },
{ 186304, 10, -4 },
{ 177644, 10, -4 }
},
y {
{ 49044, 10, -4 },
{ 43166, 10, -4 },
{ 54922, 10, -4 },
{ 29154, 10, -4 },
{ 40909, 10, -4 },
{ 40997, 10, -4 },
{ 57091, 10, -4 },
{ 44044, 10, -4 },
{ 54044, 10, -4 },
{ 39044, 10, -4 },
{ 59044, 10, -4 },
{ 44044, 10, -4 },
{ 54044, 10, -4 },
{ 33221, 10, -4 },
{ 50854, 10, -4 },
{ 27343, 10, -4 },
{ 56732, 10, -4 },
{ 17398, 10, -4 },
{ 52665, 10, -4 },
{ 1152, 10, -3 },
{ 58543, 10, -4 },
{ 1575, 10, -4 },
{ 54476, 10, -4 },
{ -4303, 10, -4 },
{ 60353, 10, -4 },
{ -14248, 10, -4 },
{ 56286, 10, -4 },
{ -20126, 10, -4 },
{ 62164, 10, -4 },
{ -30071, 10, -4 },
{ 58097, 10, -4 },
{ -35949, 10, -4 },
{ 63974, 10, -4 },
{ -45894, 10, -4 },
{ 59907, 10, -4 },
{ -51772, 10, -4 },
{ 65785, 10, -4 },
{ -61718, 10, -4 },
{ 61718, 10, -4 },
{ -67595, 10, -4 },
{ 67595, 10, -4 },
{ 35592, 10, -4 },
{ 62496, 10, -4 },
{ 35097, 10, -4 },
{ 37361, 10, -4 },
{ 62991, 10, -4 },
{ 60727, 10, -4 },
{ 34295, 10, -4 },
{ 34295, 10, -4 },
{ 63793, 10, -4 },
{ 63793, 10, -4 },
{ 45121, 10, -4 },
{ 38218, 10, -4 },
{ 5987, 10, -3 },
{ 52967, 10, -4 },
{ 45688, 10, -4 },
{ 61088, 10, -4 },
{ 25634, 10, -4 },
{ 32916, 10, -4 },
{ 61872, 10, -4 },
{ 61039, 10, -4 },
{ 19107, 10, -4 },
{ 11825, 10, -4 },
{ 47525, 10, -4 },
{ 48358, 10, -4 },
{ 9811, 10, -4 },
{ 17093, 10, -4 },
{ 63683, 10, -4 },
{ 6285, 10, -3 },
{ 3284, 10, -4 },
{ -3998, 10, -4 },
{ 49336, 10, -4 },
{ 50169, 10, -4 },
{ -6012, 10, -4 },
{ 127, 10, -3 },
{ 65493, 10, -4 },
{ 6466, 10, -3 },
{ -12539, 10, -4 },
{ -19821, 10, -4 },
{ 51146, 10, -4 },
{ 51979, 10, -4 },
{ -21835, 10, -4 },
{ -14554, 10, -4 },
{ 67304, 10, -4 },
{ 66471, 10, -4 },
{ -28362, 10, -4 },
{ -35644, 10, -4 },
{ 52956, 10, -4 },
{ 5379, 10, -3 },
{ -37658, 10, -4 },
{ -30377, 10, -4 },
{ 69114, 10, -4 },
{ 68281, 10, -4 },
{ -44185, 10, -4 },
{ -51467, 10, -4 },
{ 54767, 10, -4 },
{ 556, 10, -2 },
{ -53481, 10, -4 },
{ -462, 10, -2 },
{ 70925, 10, -4 },
{ 70092, 10, -4 },
{ -60008, 10, -4 },
{ -6729, 10, -3 },
{ 56577, 10, -4 },
{ 57411, 10, -4 },
{ -72611, 10, -4 },
{ -7124, 10, -3 },
{ -62579, 10, -4 },
{ 62579, 10, -4 },
{ 7124, 10, -3 },
{ 72611, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
8,
9
},
aid2 {
42,
43
}
}
}
}
}
},
charge 2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 491, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07F38000000000000000004000000000001600000003000
00000000000058000000001E00100800000828C180040208004002000800009008000000000000
0000008100000000401200800000400004100000000198C8A08000000000000000000000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2R)-cyclohexane-1,2-diamine;platinum(2+);tetradecanoic
acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2R)-cyclohexane-1,2-diamine;platinum(2+);tetradecanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2R)-cyclohexane-1,2-diamine;platinum(2+)
;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2R)-cyclohexane-1,2-diamine;platinum(2+);tetradecanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2R)-cyclohexane-1,2-diamine;platinum(2+);tetradecanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1R,2R)-2-aminocyclohexyl]amine;myristic acid;platinum(2+)"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/2C14H28O2.C6H14N2.Pt/c2*1-2-3-4-5-6-7-8-9-10-11-1
2-13-14(15)16;7-5-3-1-2-4-6(5)8;/h2*2-13H2,1H3,(H,15,16);5-6H,1-4,7-8H2;/q;;;+
2/t;;5-,6-;/m..1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BGIHRZPJIYJKAZ-BLUNCNMSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "765.498353"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H70N2O4Pt+2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "766.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.C1CCC(C(C1)N)N.[Pt
+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.C1CC[C@H]([C@@H](C
1)N)N.[Pt+2]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 127, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "765.498353"
}
},
count {
heavy-atom 41,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}