PC-Compounds ::= {
{
id {
id cid 11698390
},
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
},
element {
cl,
cl,
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
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,
27,
28,
28,
29,
30,
31,
32
},
aid2 {
61,
62,
5,
7,
39,
6,
8,
40,
9,
10,
33,
11,
12,
34,
8,
35,
36,
37,
38,
13,
17,
14,
18,
15,
19,
16,
20,
21,
41,
22,
42,
23,
43,
24,
44,
25,
45,
26,
46,
27,
47,
28,
48,
29,
49,
30,
50,
31,
51,
32,
52,
29,
53,
30,
54,
31,
55,
32,
56,
57,
58,
59,
60
},
order {
single,
single,
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
}
},
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
},
conformers {
{
x {
{ 6934, 10, -3 },
{ 0, 10, 0 },
{ 7001, 10, -3 },
{ 78671, 10, -4 },
{ 6135, 10, -3 },
{ 87331, 10, -4 },
{ 7001, 10, -3 },
{ 78671, 10, -4 },
{ 6135, 10, -3 },
{ 5269, 10, -3 },
{ 87331, 10, -4 },
{ 95991, 10, -4 },
{ 5269, 10, -3 },
{ 4403, 10, -3 },
{ 78671, 10, -4 },
{ 95991, 10, -4 },
{ 7001, 10, -3 },
{ 5269, 10, -3 },
{ 95991, 10, -4 },
{ 104651, 10, -4 },
{ 5269, 10, -3 },
{ 35369, 10, -4 },
{ 78671, 10, -4 },
{ 104651, 10, -4 },
{ 7001, 10, -3 },
{ 4403, 10, -3 },
{ 95991, 10, -4 },
{ 113312, 10, -4 },
{ 6135, 10, -3 },
{ 35369, 10, -4 },
{ 87331, 10, -4 },
{ 113312, 10, -4 },
{ 6135, 10, -3 },
{ 87331, 10, -4 },
{ 63905, 10, -4 },
{ 6789, 10, -3 },
{ 84776, 10, -4 },
{ 80791, 10, -4 },
{ 7538, 10, -3 },
{ 73301, 10, -4 },
{ 4732, 10, -3 },
{ 4403, 10, -3 },
{ 73301, 10, -4 },
{ 90622, 10, -4 },
{ 7538, 10, -3 },
{ 58059, 10, -4 },
{ 10136, 10, -3 },
{ 104651, 10, -4 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 73301, 10, -4 },
{ 104651, 10, -4 },
{ 7538, 10, -3 },
{ 4403, 10, -3 },
{ 10136, 10, -3 },
{ 118681, 10, -4 },
{ 6135, 10, -3 },
{ 3, 10, 0 },
{ 87331, 10, -4 },
{ 118681, 10, -4 },
{ 7934, 10, -3 },
{ 1, 10, 0 }
},
y {
{ 0, 10, 0 },
{ 637, 10, -2 },
{ 912, 10, -2 },
{ 662, 10, -2 },
{ 962, 10, -2 },
{ 612, 10, -2 },
{ 812, 10, -2 },
{ 762, 10, -2 },
{ 1062, 10, -2 },
{ 912, 10, -2 },
{ 512, 10, -2 },
{ 662, 10, -2 },
{ 1112, 10, -2 },
{ 962, 10, -2 },
{ 462, 10, -2 },
{ 762, 10, -2 },
{ 1112, 10, -2 },
{ 812, 10, -2 },
{ 462, 10, -2 },
{ 612, 10, -2 },
{ 1212, 10, -2 },
{ 912, 10, -2 },
{ 362, 10, -2 },
{ 812, 10, -2 },
{ 1212, 10, -2 },
{ 762, 10, -2 },
{ 362, 10, -2 },
{ 662, 10, -2 },
{ 1262, 10, -2 },
{ 812, 10, -2 },
{ 312, 10, -2 },
{ 762, 10, -2 },
{ 9, 10, 0 },
{ 674, 10, -2 },
{ 82277, 10, -4 },
{ 75374, 10, -4 },
{ 75123, 10, -4 },
{ 82026, 10, -4 },
{ 943, 10, -2 },
{ 631, 10, -2 },
{ 1081, 10, -2 },
{ 1024, 10, -2 },
{ 493, 10, -2 },
{ 793, 10, -2 },
{ 1081, 10, -2 },
{ 781, 10, -2 },
{ 493, 10, -2 },
{ 55, 10, -1 },
{ 1243, 10, -2 },
{ 943, 10, -2 },
{ 331, 10, -2 },
{ 874, 10, -2 },
{ 1243, 10, -2 },
{ 7, 10, 0 },
{ 331, 10, -2 },
{ 631, 10, -2 },
{ 1324, 10, -2 },
{ 781, 10, -2 },
{ 25, 10, -1 },
{ 793, 10, -2 },
{ 0, 10, 0 },
{ 637, 10, -2 }
},
style {
annotation {
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 {
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28
},
aid2 {
13,
17,
14,
18,
15,
19,
16,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
29,
30,
31,
32
}
}
}
}
}
},
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 { 362, 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 4
},
{
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 9
},
{
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 '00000371E07B00000600000000000000000000000000000000003060
C1800000000000015400001C00100000000C28C11804300082C000008002204200008200002000
000888800804880860228091119420086090008888071080C00E00000000000000000000000000
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 "N,N'-dibenzhydrylethane-1,2-diamine;dihydrochloride"
},
{
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 "N,N'-bis(diphenylmethyl)ethane-1,2-diamine;dihydrochloride"
},
{
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 "N,N'-dibenzhydrylethane-1,2-diamine;dih
ydrochloride"
},
{
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 "N,N'-dibenzhydrylethane-1,2-diamine;dihydrochloride"
},
{
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 "N,N'-bis(diphenylmethyl)ethane-1,2-diamine;dihydrochloride"
},
{
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 "benzhydryl-[2-(benzhydrylamino)ethyl]amine;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H28N2.2ClH/c1-5-13-23(14-6-1)27(24-15-7-2-8-16
-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;/h1-20,27-30H,21-22
H2;2*1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YRQCDCNQANSUPB-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "464.1786044"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H30Cl2N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "465.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(C2=CC=CC=C2)NCCNC(C3=CC=CC=C3)C4=CC=CC=C4.C
l.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(C2=CC=CC=C2)NCCNC(C3=CC=CC=C3)C4=CC=CC=C4.C
l.Cl"
},
{
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 { 241, 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 "464.1786044"
}
},
count {
heavy-atom 32,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}