PC-Compounds ::= {
{
id {
id cid 70659906
},
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
},
element {
o,
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,
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,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
24,
24,
25,
25,
26,
27,
27,
28
},
aid2 {
23,
15,
16,
44,
23,
24,
51,
26,
28,
6,
7,
8,
9,
10,
11,
29,
30,
31,
32,
33,
34,
35,
36,
37,
13,
38,
14,
39,
13,
14,
15,
40,
41,
42,
43,
17,
45,
46,
18,
19,
21,
47,
22,
48,
21,
22,
23,
49,
50,
25,
26,
27,
52,
53,
28,
54,
55
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 99282, 10, -4 },
{ 79282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 95482, 10, -4 },
{ 89282, 10, -4 },
{ 83082, 10, -4 },
{ 99282, 10, -4 },
{ 105482, 10, -4 },
{ 99282, 10, -4 },
{ 79282, 10, -4 },
{ 73082, 10, -4 },
{ 79282, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 75252, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -225, 10, -2 },
{ 25, 10, -2 },
{ -375, 10, -2 },
{ -425, 10, -2 },
{ 475, 10, -2 },
{ 375, 10, -2 },
{ 575, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -525, 10, -2 },
{ -375, 10, -2 },
{ -575, 10, -2 },
{ -525, 10, -2 },
{ 575, 10, -2 },
{ 637, 10, -2 },
{ 575, 10, -2 },
{ 413, 10, -2 },
{ 475, 10, -2 },
{ 537, 10, -2 },
{ 537, 10, -2 },
{ 475, 10, -2 },
{ 413, 10, -2 },
{ 356, 10, -2 },
{ 356, 10, -2 },
{ 194, 10, -2 },
{ 194, 10, -2 },
{ 1674, 10, -4 },
{ 8577, 10, -4 },
{ 56, 10, -2 },
{ -13326, 10, -4 },
{ -6423, 10, -4 },
{ -13, 10, -2 },
{ -256, 10, -2 },
{ -94, 10, -2 },
{ -337, 10, -2 },
{ -406, 10, -2 },
{ -556, 10, -2 },
{ -313, 10, -2 },
{ -637, 10, -2 },
{ -556, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
10,
11,
12,
12,
17,
17,
18,
19,
20,
20,
24,
24,
25,
27
},
aid2 {
26,
28,
10,
11,
13,
14,
13,
14,
18,
19,
21,
22,
21,
22,
25,
26,
27,
28
}
}
}
}
}
},
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 { 471, 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 '00000371E07B20000000000000000000000000000000000000003C60
8000000000000001D000001E00100000000E08C19A043EC092C81000A802357754008280203512
2008D8A13874D80860F2C09591942108609400C8C9871888C08FC0000000000000008000000000
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 "4-[[(4-tert-butylphenyl)methylamino]methyl]-N-(3-pyridyl)b
enzamide"
},
{
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-[[(4-tert-butylphenyl)methylamino]methyl]-N-(3-pyridinyl
)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-[[(4-tert-butylphenyl)methylamino]methyl]-N-pyridin-3-ylbenzamide"
},
{
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-[[(4-tert-butylphenyl)methylamino]methyl]-N-pyridin-3-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-[[(4-tert-butylphenyl)methylamino]methyl]-N-pyridin-3-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-[[(4-tert-butylbenzyl)amino]methyl]-N-(3-pyridyl)benzami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H27N3O/c1-24(2,3)21-12-8-19(9-13-21)16-26-15-1
8-6-10-20(11-7-18)23(28)27-22-5-4-14-25-17-22/h4-14,17,26H,15-16H2,1-3H3,(H,27
,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VRIHIZWQTQOGOT-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 { 42, 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 "373.215412493"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H27N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "373.5"
},
{
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)C1=CC=C(C=C1)CNCC2=CC=C(C=C2)C(=O)NC3=CN=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)CNCC2=CC=C(C=C2)C(=O)NC3=CN=CC=C3"
},
{
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 { 54, 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 "373.215412493"
}
},
count {
heavy-atom 28,
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
}
}
}