PC-Compounds ::= {
{
id {
id cid 53300687
},
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
},
element {
p,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
3,
3,
3,
4,
4,
5,
5,
5,
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,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37
},
aid2 {
2,
4,
6,
7,
4,
5,
39,
8,
38,
9,
10,
40,
11,
13,
12,
14,
15,
16,
23,
25,
24,
26,
17,
41,
18,
42,
19,
43,
20,
44,
27,
45,
28,
46,
21,
47,
22,
48,
21,
49,
22,
50,
34,
35,
30,
51,
31,
52,
32,
53,
33,
54,
29,
55,
29,
56,
57,
36,
58,
37,
59,
36,
60,
37,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 3,
bottom 8,
below 38,
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
},
conformers {
{
x {
{ 45712, 10, -4 },
{ 35712, 10, -4 },
{ 64372, 10, -4 },
{ 55712, 10, -4 },
{ 73032, 10, -4 },
{ 45712, 10, -4 },
{ 39284, 10, -4 },
{ 60712, 10, -4 },
{ 81692, 10, -4 },
{ 73032, 10, -4 },
{ 54372, 10, -4 },
{ 29436, 10, -4 },
{ 37051, 10, -4 },
{ 42704, 10, -4 },
{ 70712, 10, -4 },
{ 55712, 10, -4 },
{ 54372, 10, -4 },
{ 23008, 10, -4 },
{ 37051, 10, -4 },
{ 36276, 10, -4 },
{ 45712, 10, -4 },
{ 26428, 10, -4 },
{ 81692, 10, -4 },
{ 81692, 10, -4 },
{ 90353, 10, -4 },
{ 64372, 10, -4 },
{ 75712, 10, -4 },
{ 60712, 10, -4 },
{ 70712, 10, -4 },
{ 90352, 10, -4 },
{ 81692, 10, -4 },
{ 99013, 10, -4 },
{ 64371, 10, -4 },
{ 45712, 10, -4 },
{ 2, 10, 0 },
{ 99013, 10, -4 },
{ 73032, 10, -4 },
{ 54107, 10, -4 },
{ 69741, 10, -4 },
{ 78402, 10, -4 },
{ 59741, 10, -4 },
{ 27315, 10, -4 },
{ 31682, 10, -4 },
{ 4881, 10, -3 },
{ 73812, 10, -4 },
{ 49512, 10, -4 },
{ 59741, 10, -4 },
{ 16902, 10, -4 },
{ 31682, 10, -4 },
{ 38396, 10, -4 },
{ 76323, 10, -4 },
{ 87061, 10, -4 },
{ 90353, 10, -4 },
{ 59002, 10, -4 },
{ 81912, 10, -4 },
{ 57612, 10, -4 },
{ 73812, 10, -4 },
{ 90352, 10, -4 },
{ 87061, 10, -4 },
{ 104382, 10, -4 },
{ 59002, 10, -4 },
{ 39512, 10, -4 },
{ 45712, 10, -4 },
{ 51912, 10, -4 },
{ 2475, 10, -3 },
{ 16015, 10, -4 },
{ 1525, 10, -3 },
{ 104382, 10, -4 },
{ 73032, 10, -4 }
},
y {
{ 4679, 10, -4 },
{ 4679, 10, -4 },
{ -321, 10, -4 },
{ 4679, 10, -4 },
{ -5321, 10, -4 },
{ -5321, 10, -4 },
{ 1234, 10, -3 },
{ 13339, 10, -4 },
{ -32, 10, -3 },
{ -15321, 10, -4 },
{ -10321, 10, -4 },
{ 10603, 10, -4 },
{ -10321, 10, -4 },
{ 21736, 10, -4 },
{ 13339, 10, -4 },
{ 22, 10, -1 },
{ -20321, 10, -4 },
{ 18264, 10, -4 },
{ -20321, 10, -4 },
{ 29397, 10, -4 },
{ -25321, 10, -4 },
{ 2766, 10, -3 },
{ 9679, 10, -4 },
{ -20321, 10, -4 },
{ -532, 10, -3 },
{ -20321, 10, -4 },
{ 22, 10, -1 },
{ 3066, 10, -3 },
{ 3066, 10, -3 },
{ 14679, 10, -4 },
{ -30321, 10, -4 },
{ -32, 10, -3 },
{ -30321, 10, -4 },
{ -35321, 10, -4 },
{ 35321, 10, -4 },
{ 9679, 10, -4 },
{ -35321, 10, -4 },
{ -131, 10, -3 },
{ 2779, 10, -4 },
{ -8421, 10, -4 },
{ -7221, 10, -4 },
{ 4777, 10, -4 },
{ -7221, 10, -4 },
{ 22813, 10, -4 },
{ 797, 10, -3 },
{ 22, 10, -1 },
{ -23421, 10, -4 },
{ 17187, 10, -4 },
{ -23421, 10, -4 },
{ 35223, 10, -4 },
{ 12779, 10, -4 },
{ -17221, 10, -4 },
{ -1152, 10, -3 },
{ -1722, 10, -3 },
{ 22, 10, -1 },
{ 36029, 10, -4 },
{ 36029, 10, -4 },
{ 20879, 10, -4 },
{ -33421, 10, -4 },
{ -342, 10, -3 },
{ -33421, 10, -4 },
{ -35321, 10, -4 },
{ -41521, 10, -4 },
{ -35321, 10, -4 },
{ 39306, 10, -4 },
{ 4007, 10, -3 },
{ 31336, 10, -4 },
{ 12779, 10, -4 },
{ -41521, 10, -4 }
},
style {
annotation {
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
},
aid1 {
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
23,
24,
25,
26,
27,
28,
30,
31,
32,
33
},
aid2 {
3,
11,
13,
12,
14,
15,
16,
23,
25,
24,
26,
17,
18,
19,
20,
27,
28,
21,
22,
21,
22,
30,
31,
32,
33,
29,
29,
36,
37,
36,
37
}
}
}
}
}
},
charge 0,
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 { 659, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
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 8
},
{
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 '00000371F07E20020000000000000000000000000000000000003060
C1830000000000015400001C08100020000C28C91804320082C000208042204200008200002000
000888800804880820228091118420086080008888071080C00E00000000000000000000000000
000000000000000000'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 "N-[(R)-bis-p-tolylphosphoryl(phenyl)methyl]-1,1-diphenyl-m
ethanamine"
},
{
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 "N-[(R)-bis(4-methylphenyl)phosphoryl-phenylmethyl]-1,1-dip
henylmethanamine"
},
{
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 "N-[(R)-bis(4-methylphenyl)phosphoryl-phenylm
ethyl]-1,1-diphenylmethanamine"
},
{
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 "N-[(R)-bis(4-methylphenyl)phosphoryl-phenylmethyl]-1,1-dip
henylmethanamine"
},
{
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 "N-[(R)-bis(4-methylphenyl)phosphoryl-phenyl-methyl]-1,1-di
phenyl-methanamine"
},
{
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 "benzhydryl-[(R)-bis-p-tolylphosphoryl(phenyl)methyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H32NOP/c1-26-18-22-31(23-19-26)37(36,32-24-20-
27(2)21-25-32)34(30-16-10-5-11-17-30)35-33(28-12-6-3-7-13-28)29-14-8-4-9-15-29
/h3-25,33-35H,1-2H3/t34-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RFDOOXPSHPWXHP-UUWRZZSWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 76, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "501.22215164"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H32NOP"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "501.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)P(=O)(C2=CC=C(C=C2)C)C(C3=CC=CC=C3)NC(C4=CC=
CC=C4)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)P(=O)(C2=CC=C(C=C2)C)[C@H](C3=CC=CC=C3)NC(C4
=CC=CC=C4)C5=CC=CC=C5"
},
{
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 { 291, 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 "501.22215164"
}
},
count {
heavy-atom 37,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}