PC-Compounds ::= {
{
id {
id cid 10963521
},
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
},
element {
p,
p,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
49,
50
},
aid2 {
17,
27,
28,
18,
29,
30,
13,
14,
7,
13,
61,
8,
14,
62,
8,
9,
51,
10,
52,
11,
53,
54,
12,
55,
56,
12,
57,
58,
59,
60,
15,
16,
17,
19,
18,
20,
21,
22,
23,
63,
24,
64,
25,
65,
26,
66,
25,
67,
26,
68,
69,
70,
31,
33,
32,
34,
35,
37,
36,
38,
39,
71,
40,
72,
41,
73,
42,
74,
43,
75,
44,
76,
45,
77,
46,
78,
47,
79,
48,
80,
47,
81,
48,
82,
49,
83,
50,
84,
49,
85,
50,
86,
87,
88,
89,
90
},
order {
single,
single,
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,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 9,
bottom 8,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 10,
bottom 7,
below 52,
parity counterclockwise,
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
},
conformers {
{
x {
{ 129306, 10, -4 },
{ 45981, 10, -4 },
{ 105558, 10, -4 },
{ 62257, 10, -4 },
{ 96898, 10, -4 },
{ 79577, 10, -4 },
{ 96898, 10, -4 },
{ 88238, 10, -4 },
{ 105558, 10, -4 },
{ 88238, 10, -4 },
{ 105558, 10, -4 },
{ 96898, 10, -4 },
{ 105558, 10, -4 },
{ 70917, 10, -4 },
{ 114218, 10, -4 },
{ 6449, 10, -3 },
{ 122879, 10, -4 },
{ 54641, 10, -4 },
{ 114218, 10, -4 },
{ 67909, 10, -4 },
{ 131539, 10, -4 },
{ 48214, 10, -4 },
{ 122879, 10, -4 },
{ 61482, 10, -4 },
{ 131539, 10, -4 },
{ 51634, 10, -4 },
{ 139155, 10, -4 },
{ 125886, 10, -4 },
{ 37321, 10, -4 },
{ 45981, 10, -4 },
{ 145582, 10, -4 },
{ 116038, 10, -4 },
{ 142575, 10, -4 },
{ 132314, 10, -4 },
{ 37321, 10, -4 },
{ 37321, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 15543, 10, -3 },
{ 112618, 10, -4 },
{ 152423, 10, -4 },
{ 128894, 10, -4 },
{ 2866, 10, -3 },
{ 37321, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 158851, 10, -4 },
{ 119046, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 102267, 10, -4 },
{ 88238, 10, -4 },
{ 111664, 10, -4 },
{ 107679, 10, -4 },
{ 82132, 10, -4 },
{ 86117, 10, -4 },
{ 107679, 10, -4 },
{ 111664, 10, -4 },
{ 92912, 10, -4 },
{ 100883, 10, -4 },
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{ 63602, 10, -4 },
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{ 138589, 10, -4 },
{ 13842, 10, -3 },
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{ 2866, 10, -3 },
{ 6001, 10, -3 },
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{ 154543, 10, -4 },
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{ 2866, 10, -3 },
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{ 6001, 10, -3 },
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{ 116925, 10, -4 },
{ 14631, 10, -4 },
{ 45981, 10, -4 }
},
y {
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{ -16491, 10, -4 },
{ 14433, 10, -4 },
{ -10567, 10, -4 },
{ -567, 10, -4 },
{ -10567, 10, -4 },
{ -10567, 10, -4 },
{ -15567, 10, -4 },
{ -15567, 10, -4 },
{ -25567, 10, -4 },
{ -25567, 10, -4 },
{ -30567, 10, -4 },
{ 4433, 10, -4 },
{ -15567, 10, -4 },
{ -567, 10, -4 },
{ -23228, 10, -4 },
{ 4433, 10, -4 },
{ -21491, 10, -4 },
{ -10567, 10, -4 },
{ -32624, 10, -4 },
{ -567, 10, -4 },
{ -29152, 10, -4 },
{ -15567, 10, -4 },
{ -40284, 10, -4 },
{ -10567, 10, -4 },
{ -38549, 10, -4 },
{ 10357, 10, -4 },
{ 21491, 10, -4 },
{ -2149, 10, -3 },
{ -649, 10, -3 },
{ 18018, 10, -4 },
{ 23227, 10, -4 },
{ 96, 10, -3 },
{ 29151, 10, -4 },
{ -31491, 10, -4 },
{ -149, 10, -3 },
{ -16491, 10, -4 },
{ -1491, 10, -4 },
{ 16281, 10, -4 },
{ 32624, 10, -4 },
{ -776, 10, -4 },
{ 38548, 10, -4 },
{ -36491, 10, -4 },
{ 851, 10, -3 },
{ -2149, 10, -3 },
{ 8509, 10, -4 },
{ 6884, 10, -4 },
{ 40284, 10, -4 },
{ -3149, 10, -3 },
{ 13509, 10, -4 },
{ -7467, 10, -4 },
{ -9367, 10, -4 },
{ -16643, 10, -4 },
{ -9741, 10, -4 },
{ -2449, 10, -3 },
{ -31393, 10, -4 },
{ -31393, 10, -4 },
{ -2449, 10, -3 },
{ -35316, 10, -4 },
{ -35316, 10, -4 },
{ 2533, 10, -4 },
{ -4367, 10, -4 },
{ -13667, 10, -4 },
{ -33701, 10, -4 },
{ 2533, 10, -4 },
{ -28075, 10, -4 },
{ -21767, 10, -4 },
{ -46111, 10, -4 },
{ -13667, 10, -4 },
{ -43298, 10, -4 },
{ 23844, 10, -4 },
{ 18478, 10, -4 },
{ -3789, 10, -4 },
{ 28074, 10, -4 },
{ -34591, 10, -4 },
{ -459, 10, -3 },
{ -10291, 10, -4 },
{ -4591, 10, -4 },
{ 21031, 10, -4 },
{ 33701, 10, -4 },
{ -6602, 10, -4 },
{ 43298, 10, -4 },
{ -42691, 10, -4 },
{ 1161, 10, -3 },
{ -1839, 10, -3 },
{ 11609, 10, -4 },
{ 5808, 10, -4 },
{ 46111, 10, -4 },
{ -3459, 10, -3 },
{ 19709, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
15,
15,
16,
16,
17,
18,
19,
20,
21,
22,
23,
24,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
aid2 {
5,
6,
17,
19,
18,
20,
21,
22,
23,
24,
25,
26,
25,
26,
31,
33,
32,
34,
35,
37,
36,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
47,
48,
49,
50,
49,
50
}
}
}
}
}
},
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 { 929, 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 2
},
{
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 2
},
{
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 10
},
{
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 '00000371F07F30030000000000000000000000000000000000003060
C1830000000000015400001E08100000000C28C19804300082C000208802215210008200002400
000888810804C80860328095119421086096008889871888008E00000000000000000000000000
000040000000000000'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 "2-diphenylphosphanyl-N-[(1S,2S)-2-[(2-diphenylphosphanylbe
nzoyl)amino]cyclohexyl]benzamide"
},
{
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 "2-diphenylphosphino-N-[(1S,2S)-2-[[(2-diphenylphosphinophe
nyl)-oxomethyl]amino]cyclohexyl]benzamide"
},
{
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 "2-diphenylphosphanyl-N-[(1S,2S)-2-[(2
-diphenylphosphanylbenzoyl)amino]cyclohexyl]benzamide"
},
{
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 "2-diphenylphosphanyl-N-[(1S,2S)-2-[(2-diphenylphosphanylbe
nzoyl)amino]cyclohexyl]benzamide"
},
{
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 "2-diphenylphosphanyl-N-[(1S,2S)-2-[(2-diphenylphosphanylph
enyl)carbonylamino]cyclohexyl]benzamide"
},
{
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 "2-diphenylphosphino-N-[(1S,2S)-2-[(2-diphenylphosphinobenz
oyl)amino]cyclohexyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C44H40N2O2P2/c47-43(37-27-13-17-31-41(37)49(33-19
-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(48)38-28-14-18-32
-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-1
6,29-30H2,(H,45,47)(H,46,48)/t39-,40-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AXMSEDAJMGFTLR-ZAQUEYBZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 89, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "690.25650252"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C44H40N2O2P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "690.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(C(C1)NC(=O)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)NC(=
O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC[C@@H]([C@H](C1)NC(=O)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=C
C=C4)NC(=O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7"
},
{
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 { 582, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "690.25650252"
}
},
count {
heavy-atom 50,
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 1,
tautomers 3
}
}
}