PC-Compounds ::= {
{
id {
id cid 11203363
},
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
},
element {
n,
n,
n,
n,
n,
n,
n,
n,
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,
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,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
16,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
40
},
aid2 {
11,
12,
13,
8,
17,
20,
9,
18,
21,
10,
19,
22,
8,
14,
9,
15,
10,
16,
14,
41,
42,
15,
43,
44,
16,
45,
46,
17,
18,
19,
47,
48,
49,
23,
50,
51,
24,
52,
53,
25,
54,
55,
26,
29,
27,
30,
28,
31,
32,
56,
33,
57,
34,
58,
35,
59,
36,
60,
37,
61,
38,
62,
39,
63,
40,
64,
38,
65,
39,
66,
40,
67,
68,
69,
70
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
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,
63,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 6897, 10, -3 },
{ 84674, 10, -4 },
{ 3732, 10, -3 },
{ 75781, 10, -4 },
{ 92764, 10, -4 },
{ 48147, 10, -4 },
{ 80781, 10, -4 },
{ 9381, 10, -3 },
{ 38366, 10, -4 },
{ 83871, 10, -4 },
{ 78916, 10, -4 },
{ 63092, 10, -4 },
{ 64903, 10, -4 },
{ 82983, 10, -4 },
{ 53147, 10, -4 },
{ 70781, 10, -4 },
{ 77983, 10, -4 },
{ 46456, 10, -4 },
{ 67691, 10, -4 },
{ 82595, 10, -4 },
{ 2866, 10, -3 },
{ 75781, 10, -4 },
{ 90027, 10, -4 },
{ 2866, 10, -3 },
{ 67121, 10, -4 },
{ 87947, 10, -4 },
{ 2, 10, 0 },
{ 67121, 10, -4 },
{ 99537, 10, -4 },
{ 3732, 10, -3 },
{ 5846, 10, -3 },
{ 95379, 10, -4 },
{ 2, 10, 0 },
{ 5846, 10, -3 },
{ 106969, 10, -4 },
{ 3732, 10, -3 },
{ 498, 10, -2 },
{ 104889, 10, -4 },
{ 2866, 10, -3 },
{ 498, 10, -2 },
{ 84931, 10, -4 },
{ 78483, 10, -4 },
{ 61384, 10, -4 },
{ 68665, 10, -4 },
{ 60596, 10, -4 },
{ 59763, 10, -4 },
{ 71817, 10, -4 },
{ 47745, 10, -4 },
{ 61794, 10, -4 },
{ 76847, 10, -4 },
{ 7931, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 81887, 10, -4 },
{ 77901, 10, -4 },
{ 82051, 10, -4 },
{ 14631, 10, -4 },
{ 7249, 10, -3 },
{ 100826, 10, -4 },
{ 4269, 10, -3 },
{ 5846, 10, -3 },
{ 9409, 10, -3 },
{ 14631, 10, -4 },
{ 5846, 10, -3 },
{ 112865, 10, -4 },
{ 4269, 10, -3 },
{ 44431, 10, -4 },
{ 109497, 10, -4 },
{ 2866, 10, -3 },
{ 44431, 10, -4 }
},
y {
{ -1698, 10, -4 },
{ -2797, 10, -3 },
{ -12107, 10, -4 },
{ 30916, 10, -4 },
{ -13958, 10, -4 },
{ -83, 10, -4 },
{ 15528, 10, -4 },
{ -23903, 10, -4 },
{ -2162, 10, -4 },
{ 25038, 10, -4 },
{ -2743, 10, -4 },
{ -9788, 10, -4 },
{ 7437, 10, -4 },
{ -11879, 10, -4 },
{ -8743, 10, -4 },
{ 15528, 10, -4 },
{ -20539, 10, -4 },
{ -16174, 10, -4 },
{ 25038, 10, -4 },
{ -37752, 10, -4 },
{ -17107, 10, -4 },
{ 40916, 10, -4 },
{ -44443, 10, -4 },
{ -27107, 10, -4 },
{ 45916, 10, -4 },
{ -54225, 10, -4 },
{ -32107, 10, -4 },
{ 55916, 10, -4 },
{ -41353, 10, -4 },
{ -32107, 10, -4 },
{ 40916, 10, -4 },
{ -60916, 10, -4 },
{ -42107, 10, -4 },
{ 60916, 10, -4 },
{ -48044, 10, -4 },
{ -42107, 10, -4 },
{ 45916, 10, -4 },
{ -57826, 10, -4 },
{ -47107, 10, -4 },
{ 55916, 10, -4 },
{ -1243, 10, -4 },
{ 3442, 10, -4 },
{ -15748, 10, -4 },
{ -12506, 10, -4 },
{ 11897, 10, -4 },
{ 397, 10, -3 },
{ -21187, 10, -4 },
{ -22239, 10, -4 },
{ 26954, 10, -4 },
{ -35429, 10, -4 },
{ -4301, 10, -3 },
{ -11281, 10, -4 },
{ -18184, 10, -4 },
{ 39839, 10, -4 },
{ 46742, 10, -4 },
{ -56141, 10, -4 },
{ -29007, 10, -4 },
{ 59016, 10, -4 },
{ -35289, 10, -4 },
{ -29007, 10, -4 },
{ 34716, 10, -4 },
{ -6698, 10, -3 },
{ -45207, 10, -4 },
{ 67116, 10, -4 },
{ -46128, 10, -4 },
{ -45207, 10, -4 },
{ 42816, 10, -4 },
{ -61974, 10, -4 },
{ -53307, 10, -4 },
{ 59016, 10, -4 }
},
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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
14,
15,
16,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37
},
aid2 {
8,
17,
9,
18,
10,
19,
8,
14,
9,
15,
10,
16,
17,
18,
19,
26,
29,
27,
30,
28,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
38,
39,
40
}
}
}
}
}
},
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 { 628, 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 7
},
{
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 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 "2021.10.14"
},
value binary '00000371E07BC000000000000000000000000000000162C580003060
C000000000000001FC00001C00080000000C08C11E043C8093080000A203346744008204043192
0018D800387488086022C0D111942008608000C888071080000E00000000000000000000000000
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 "1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)met
hyl]methanamine"
},
{
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 "1-[1-(phenylmethyl)-4-triazolyl]-N,N-bis[[1-(phenylmethyl)
-4-triazolyl]methyl]methanamine"
},
{
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 "1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltr
iazol-4-yl)methyl]methanamine"
},
{
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 "1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)met
hyl]methanamine"
},
{
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 "1-[1-(phenylmethyl)-1,2,3-triazol-4-yl]-N,N-bis[[1-(phenyl
methyl)-1,2,3-triazol-4-yl]methyl]methanamine"
},
{
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 "tris[(1-benzyltriazol-4-yl)methyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H30N10/c1-4-10-25(11-5-1)16-38-22-28(31-34-38)
19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-
8-3-9-15-27/h1-15,22-24H,16-21H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WKGZJBVXZWCZQC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "530.26549100"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H30N10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "530.6"
},
{
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)CN2C=C(N=N2)CN(CC3=CN(N=N3)CC4=CC=CC=C4)CC5=C
N(N=N5)CC6=CC=CC=C6"
},
{
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)CN2C=C(N=N2)CN(CC3=CN(N=N3)CC4=CC=CC=C4)CC5=C
N(N=N5)CC6=CC=CC=C6"
},
{
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 { 954, 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 "530.26549100"
}
},
count {
heavy-atom 40,
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 1,
tautomers -1
}
}
}