PC-Compounds ::= {
{
id {
id cid 10113249
},
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
},
element {
p,
p,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30
},
aid2 {
3,
7,
8,
4,
9,
10,
4,
5,
31,
6,
32,
33,
34,
35,
36,
37,
38,
11,
15,
12,
16,
13,
17,
14,
18,
19,
39,
20,
40,
21,
41,
22,
42,
23,
43,
24,
44,
25,
45,
26,
46,
27,
47,
28,
48,
29,
49,
30,
50,
27,
51,
28,
52,
29,
53,
30,
54,
55,
56,
57,
58
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 1,
top 5,
bottom 4,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 6,
bottom 3,
below 32,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 66592, 10, -4 },
{ 31951, 10, -4 },
{ 4269, 10, -3 },
{ 49272, 10, -4 },
{ 80622, 10, -4 },
{ 6001, 10, -3 },
{ 14631, 10, -4 },
{ 77331, 10, -4 },
{ 80622, 10, -4 },
{ 31951, 10, -4 },
{ 2866, 10, -3 },
{ 49272, 10, -4 },
{ 94651, 10, -4 },
{ 45981, 10, -4 },
{ 14631, 10, -4 },
{ 63301, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 35, 10, -1 },
{ 5, 10, -1 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ -4, 10, 0 },
{ 5, 10, -1 },
{ 112, 10, -2 },
{ -112, 10, -2 },
{ 4631, 10, -4 },
{ 131, 10, -2 },
{ 15369, 10, -4 },
{ -4631, 10, -4 },
{ -131, 10, -2 },
{ -15369, 10, -4 },
{ 219, 10, -2 },
{ 162, 10, -2 },
{ -219, 10, -2 },
{ 81, 10, -2 },
{ 219, 10, -2 },
{ -81, 10, -2 },
{ -219, 10, -2 },
{ -162, 10, -2 },
{ 381, 10, -2 },
{ 81, 10, -2 },
{ -381, 10, -2 },
{ 162, 10, -2 },
{ 381, 10, -2 },
{ -162, 10, -2 },
{ -381, 10, -2 },
{ -81, 10, -2 },
{ 462, 10, -2 },
{ -81, 10, -2 },
{ -462, 10, -2 },
{ 81, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
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 {
3,
4,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26
},
aid2 {
5,
6,
11,
15,
12,
16,
13,
17,
14,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
27,
28,
29,
30
}
}
}
}
}
},
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 { 387, 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 0
},
{
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 0
},
{
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 7
},
{
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 '00000371E07800030000000000000000000000000000000000003060
C18000000000000154000018080000000008008810003200800000208000204200000200002000
000888000000880820228011108020002080000888070000000000000000000000000000000000
000000000000000000'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 "[(1S,2S)-2-diphenylphosphanyl-1-methyl-propyl]-diphenyl-ph
osphane"
},
{
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 "[(2S,3S)-3-diphenylphosphinobutan-2-yl]-diphenylphosphine"
},
{
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 "[(2S,3S)-3-diphenylphosphanylbutan-2-yl]-dip
henylphosphane"
},
{
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 "[(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane"
},
{
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 "[(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenyl-phosphane"
},
{
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 "[(1S,2S)-2-diphenylphosphino-1-methyl-propyl]-diphenyl-pho
sphine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H28P2/c1-23(29(25-15-7-3-8-16-25)26-17-9-4-10-
18-26)24(2)30(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-24H,1-2H3/t23-,24-/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FWXAUDSWDBGCMN-ZEQRLZLVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 67, 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 "426.16662489"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H28P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(C)P(C1=CC=CC=C1)C2=CC=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]([C@H](C)P(C1=CC=CC=C1)C2=CC=CC=C2)P(C3=CC=CC=C3)C4
=CC=CC=C4"
},
{
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 { 0, 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 "426.16662489"
}
},
count {
heavy-atom 30,
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 -1
}
}
}