PC-Compounds ::= {
{
id {
id cid 59530546
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37
},
aid2 {
26,
8,
20,
21,
13,
19,
55,
12,
26,
56,
14,
19,
7,
9,
10,
11,
17,
18,
12,
15,
38,
39,
40,
41,
42,
43,
44,
45,
46,
16,
14,
16,
15,
47,
48,
24,
49,
25,
50,
23,
28,
51,
52,
29,
53,
54,
24,
25,
26,
27,
31,
57,
58,
30,
32,
59,
60,
61,
62,
63,
64,
33,
35,
34,
65,
36,
66,
34,
67,
68,
37,
69,
37,
70,
71
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
71
},
conformers {
{
x {
{ 7, 10, 0 },
{ 35, 10, -1 },
{ 53047, 10, -4 },
{ 55, 10, -1 },
{ 36953, 10, -4 },
{ 85, 10, -1 },
{ 8, 10, 0 },
{ 4, 10, 0 },
{ 9, 10, 0 },
{ 9366, 10, -3 },
{ 7634, 10, -3 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 55, 10, -1 },
{ 85, 10, -1 },
{ 7, 10, 0 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 7, 10, 0 },
{ 45, 10, -1 },
{ 8, 10, 0 },
{ 65, 10, -1 },
{ 65, 10, -1 },
{ 5366, 10, -3 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 5366, 10, -3 },
{ 3634, 10, -3 },
{ 626, 10, -2 },
{ 45, 10, -1 },
{ 3634, 10, -3 },
{ 626, 10, -2 },
{ 7166, 10, -3 },
{ 7166, 10, -3 },
{ 84631, 10, -4 },
{ 931, 10, -2 },
{ 95369, 10, -4 },
{ 9676, 10, -3 },
{ 9903, 10, -3 },
{ 9056, 10, -3 },
{ 7324, 10, -3 },
{ 7097, 10, -3 },
{ 7944, 10, -3 },
{ 288, 10, -2 },
{ 612, 10, -2 },
{ 912, 10, -2 },
{ 669, 10, -2 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 5894, 10, -3 },
{ 519, 10, -2 },
{ 831, 10, -2 },
{ 588, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 },
{ 29631, 10, -4 },
{ 319, 10, -2 },
{ 40369, 10, -4 },
{ 3097, 10, -3 },
{ 62528, 10, -4 },
{ 45, 10, -1 },
{ 3097, 10, -3 },
{ 62528, 10, -4 },
{ 77018, 10, -4 },
{ 77018, 10, -4 }
},
y {
{ -5502, 10, -4 },
{ -14162, 10, -4 },
{ 21281, 10, -4 },
{ -14162, 10, -4 },
{ 21281, 10, -4 },
{ -48803, 10, -4 },
{ -40143, 10, -4 },
{ -5502, 10, -4 },
{ -57463, 10, -4 },
{ -43803, 10, -4 },
{ -53803, 10, -4 },
{ -5502, 10, -4 },
{ 11819, 10, -4 },
{ 11819, 10, -4 },
{ 3158, 10, -4 },
{ 3158, 10, -4 },
{ -31483, 10, -4 },
{ -40143, 10, -4 },
{ 27117, 10, -4 },
{ -14162, 10, -4 },
{ -22822, 10, -4 },
{ -22822, 10, -4 },
{ 37117, 10, -4 },
{ -22822, 10, -4 },
{ -31483, 10, -4 },
{ -14162, 10, -4 },
{ 42117, 10, -4 },
{ -22822, 10, -4 },
{ -31483, 10, -4 },
{ 52117, 10, -4 },
{ 42117, 10, -4 },
{ 3677, 10, -3 },
{ 57117, 10, -4 },
{ 52117, 10, -4 },
{ 57463, 10, -4 },
{ 41909, 10, -4 },
{ 52325, 10, -4 },
{ -60564, 10, -4 },
{ -62833, 10, -4 },
{ -54364, 10, -4 },
{ -49173, 10, -4 },
{ -40703, 10, -4 },
{ -38434, 10, -4 },
{ -48434, 10, -4 },
{ -56903, 10, -4 },
{ -59173, 10, -4 },
{ 3158, 10, -4 },
{ 3158, 10, -4 },
{ -31483, 10, -4 },
{ -45512, 10, -4 },
{ -8056, 10, -4 },
{ -12042, 10, -4 },
{ -26808, 10, -4 },
{ -18837, 10, -4 },
{ 23207, 10, -4 },
{ -19532, 10, -4 },
{ -17453, 10, -4 },
{ -31483, 10, -4 },
{ -19722, 10, -4 },
{ -28192, 10, -4 },
{ -25922, 10, -4 },
{ -28383, 10, -4 },
{ -36852, 10, -4 },
{ -34583, 10, -4 },
{ 39017, 10, -4 },
{ 30571, 10, -4 },
{ 63317, 10, -4 },
{ 55217, 10, -4 },
{ 63663, 10, -4 },
{ 38788, 10, -4 },
{ 55446, 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
},
aid1 {
3,
3,
5,
5,
7,
7,
8,
8,
12,
13,
13,
14,
17,
18,
22,
22,
23,
23,
27,
27,
30,
30,
31,
32,
33,
35,
36
},
aid2 {
13,
19,
14,
19,
17,
18,
12,
15,
16,
14,
16,
15,
24,
25,
24,
25,
27,
31,
30,
32,
33,
35,
34,
36,
34,
37,
37
}
}
}
}
}
},
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 { 752, 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 3
},
{
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 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 '00000371F07FA0000000000000000000000000000001600000003060
C1800000000058C1F400001E00100000000E08C19F0433D0F7C99000A8032772740082802DA512
A00999213874D88868B2C0DDD1942508689402C8C9A71888C08FC0008200041000208001040008
200040000000000000'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 "4-tert-butyl-N-[6-(diethylamino)-2-(1-naphthyl)-3H-benzimi
dazol-5-yl]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 "4-tert-butyl-N-[6-(diethylamino)-2-(1-naphthalenyl)-3H-ben
zimidazol-5-yl]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 "4-tert-butyl-N-[6-(diethylamino)-2-naphthale
n-1-yl-3H-benzimidazol-5-yl]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 "4-tert-butyl-N-[6-(diethylamino)-2-naphthalen-1-yl-3H-benz
imidazol-5-yl]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 "4-tert-butyl-N-[6-(diethylamino)-2-naphthalen-1-yl-3H-benz
imidazol-5-yl]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 "4-tert-butyl-N-[6-(diethylamino)-2-(1-naphthyl)-3H-benzimi
dazol-5-yl]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/C32H34N4O/c1-6-36(7-2)29-20-27-26(33-30(34-27)25-
14-10-12-21-11-8-9-13-24(21)25)19-28(29)35-31(37)22-15-17-23(18-16-22)32(3,4)5
/h8-20H,6-7H2,1-5H3,(H,33,34)(H,35,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CBJITDWFQCMAPQ-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 { 78, 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 "490.27326172"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H34N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "490.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C1=C(C=C2C(=C1)N=C(N2)C3=CC=CC4=CC=CC=C43)NC(=O)C5=
CC=C(C=C5)C(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C1=C(C=C2C(=C1)N=C(N2)C3=CC=CC4=CC=CC=C43)NC(=O)C5=
CC=C(C=C5)C(C)(C)C"
},
{
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 { 61, 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 "490.27326172"
}
},
count {
heavy-atom 37,
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
}
}
}