PC-Compounds ::= {
{
id {
id cid 59690893
},
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
},
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,
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
},
{
aid 6,
value -1
},
{
aid 7,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
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
},
aid2 {
2,
3,
6,
7,
14,
42,
15,
43,
14,
15,
8,
36,
9,
37,
9,
10,
30,
11,
31,
12,
32,
33,
13,
34,
35,
13,
38,
39,
40,
41,
16,
18,
17,
44,
45,
19,
46,
47,
48,
49,
50,
20,
51,
52,
21,
53,
54,
22,
55,
56,
23,
57,
58,
24,
59,
60,
25,
61,
62,
26,
63,
64,
27,
65,
66,
28,
67,
68,
29,
69,
70,
71,
72,
73
},
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
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 9,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 8,
bottom 11,
below 31,
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
},
conformers {
{
x {
{ 52619, 10, -4 },
{ 60709, 10, -4 },
{ 60709, 10, -4 },
{ 7089, 10, -3 },
{ 50528, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 69844, 10, -4 },
{ 59664, 10, -4 },
{ 77935, 10, -4 },
{ 8707, 10, -3 },
{ 67754, 10, -4 },
{ 9516, 10, -3 },
{ 104296, 10, -4 },
{ 112386, 10, -4 },
{ 121521, 10, -4 },
{ 129611, 10, -4 },
{ 138747, 10, -4 },
{ 146837, 10, -4 },
{ 155973, 10, -4 },
{ 164063, 10, -4 },
{ 173198, 10, -4 },
{ 181288, 10, -4 },
{ 3822, 10, -3 },
{ 3822, 10, -3 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 48709, 10, -4 },
{ 48709, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 60061, 10, -4 },
{ 66373, 10, -4 },
{ 73475, 10, -4 },
{ 81402, 10, -4 },
{ 9153, 10, -3 },
{ 83603, 10, -4 },
{ 71398, 10, -4 },
{ 7277, 10, -3 },
{ 6411, 10, -3 },
{ 907, 10, -2 },
{ 98627, 10, -4 },
{ 108756, 10, -4 },
{ 100829, 10, -4 },
{ 107926, 10, -4 },
{ 115853, 10, -4 },
{ 125981, 10, -4 },
{ 118054, 10, -4 },
{ 125152, 10, -4 },
{ 133078, 10, -4 },
{ 143207, 10, -4 },
{ 13528, 10, -3 },
{ 142377, 10, -4 },
{ 150304, 10, -4 },
{ 160432, 10, -4 },
{ 152506, 10, -4 },
{ 159603, 10, -4 },
{ 16753, 10, -3 },
{ 177658, 10, -4 },
{ 169731, 10, -4 },
{ 177644, 10, -4 },
{ 186304, 10, -4 },
{ 184933, 10, -4 }
},
y {
{ -1575, 10, -4 },
{ -7453, 10, -4 },
{ 4303, 10, -4 },
{ 656, 10, -3 },
{ 18316, 10, -4 },
{ -9622, 10, -4 },
{ 6472, 10, -4 },
{ -6575, 10, -4 },
{ 3425, 10, -4 },
{ -11575, 10, -4 },
{ 8425, 10, -4 },
{ -6575, 10, -4 },
{ 3425, 10, -4 },
{ -3385, 10, -4 },
{ 14248, 10, -4 },
{ -9263, 10, -4 },
{ -5196, 10, -4 },
{ 20126, 10, -4 },
{ -11074, 10, -4 },
{ -7006, 10, -4 },
{ -12884, 10, -4 },
{ -8817, 10, -4 },
{ -14695, 10, -4 },
{ -10627, 10, -4 },
{ -16505, 10, -4 },
{ -12438, 10, -4 },
{ -18316, 10, -4 },
{ -14248, 10, -4 },
{ -20126, 10, -4 },
{ -15027, 10, -4 },
{ 11877, 10, -4 },
{ -16324, 10, -4 },
{ -16324, 10, -4 },
{ 13175, 10, -4 },
{ 13175, 10, -4 },
{ -15515, 10, -4 },
{ 12366, 10, -4 },
{ -5498, 10, -4 },
{ -12401, 10, -4 },
{ 9251, 10, -4 },
{ 2349, 10, -4 },
{ -13619, 10, -4 },
{ 1781, 10, -4 },
{ -1357, 10, -3 },
{ -14403, 10, -4 },
{ -889, 10, -4 },
{ -56, 10, -4 },
{ 1511, 10, -3 },
{ 2377, 10, -3 },
{ 25142, 10, -4 },
{ -1538, 10, -3 },
{ -16214, 10, -4 },
{ -2699, 10, -4 },
{ -1866, 10, -4 },
{ -17191, 10, -4 },
{ -18024, 10, -4 },
{ -451, 10, -3 },
{ -3677, 10, -4 },
{ -19002, 10, -4 },
{ -19835, 10, -4 },
{ -632, 10, -3 },
{ -5487, 10, -4 },
{ -20812, 10, -4 },
{ -21645, 10, -4 },
{ -8131, 10, -4 },
{ -7298, 10, -4 },
{ -22622, 10, -4 },
{ -23456, 10, -4 },
{ -9941, 10, -4 },
{ -9108, 10, -4 },
{ -25142, 10, -4 },
{ -2377, 10, -3 },
{ -1511, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
8,
9
},
aid2 {
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 361, 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 12
},
{
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 '00000371F07B38000000000000000004000000000001600000003000
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 "acetic
acid;[(1R,2R)-2-azanidylcyclohexyl]azanide;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 "acetic
acid;[(1R,2R)-2-azanidylcyclohexyl]azanide;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 "acetic
acid;[(1R,2R)-2-azanidylcyclohexyl]azanide;platinum(2+);tetrade
canoic 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 "acetic
acid;[(1R,2R)-2-azanidylcyclohexyl]azanide;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)-2-azanidylcyclohexyl]azanide;ethanoic
acid;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 "acetic acid;[(1R,2R)-2-amidylcyclohexyl]azanide;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/C14H28O2.C6H12N2.C2H4O2.Pt/c1-2-3-4-5-6-7-8-9-10-
11-12-13-14(15)16;7-5-3-1-2-4-6(5)8;1-2(3)4;/h2-13H2,1H3,(H,15,16);5-8H,1-4H2;
1H3,(H,3,4);/q;-2;;+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 "KMVHXCGFBWMAJI-KNCYCSARSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "595.294902"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H44N2O4Pt"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "595.7"
},
{
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.CC(=O)O.C1CCC(C(C1)[NH-])[NH-].[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.CC(=O)O.C1CC[C@H]([C@@H](C1)[NH-])[NH-
].[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 { 766, 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 "595.294902"
}
},
count {
heavy-atom 29,
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
}
}
}