PC-Compounds ::= {
{
id {
id cid 56522678
},
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
},
element {
o,
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28
},
aid2 {
11,
4,
11,
29,
12,
13,
35,
5,
6,
8,
14,
16,
15,
17,
9,
10,
12,
30,
31,
32,
11,
33,
34,
13,
18,
19,
20,
21,
36,
22,
37,
23,
38,
24,
39,
25,
40,
41,
42,
43,
26,
44,
27,
45,
28,
46,
27,
47,
28,
48,
26,
49,
50,
51,
52
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 66353, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 72566, 10, -4 },
{ 82351, 10, -4 },
{ 70504, 10, -4 },
{ 46783, 10, -4 },
{ 74628, 10, -4 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 59674, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 85458, 10, -4 },
{ 77947, 10, -4 },
{ 8903, 10, -3 },
{ 60999, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 95243, 10, -4 },
{ 75885, 10, -4 },
{ 98815, 10, -4 },
{ 58936, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 101921, 10, -4 },
{ 6638, 10, -3 },
{ 5864, 10, -3 },
{ 68562, 10, -4 },
{ 75907, 10, -4 },
{ 80695, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 48709, 10, -4 },
{ 81317, 10, -4 },
{ 8384, 10, -3 },
{ 87104, 10, -4 },
{ 56384, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 97169, 10, -4 },
{ 80499, 10, -4 },
{ 102955, 10, -4 },
{ 53043, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 107988, 10, -4 },
{ 65101, 10, -4 }
},
y {
{ -11127, 10, -4 },
{ 5822, 10, -4 },
{ -31346, 10, -4 },
{ 7884, 10, -4 },
{ 9946, 10, -4 },
{ 17669, 10, -4 },
{ -15251, 10, -4 },
{ -1901, 10, -4 },
{ -5746, 10, -4 },
{ -18298, 10, -4 },
{ -3684, 10, -4 },
{ -23298, 10, -4 },
{ -28298, 10, -4 },
{ 19451, 10, -4 },
{ 24347, 10, -4 },
{ 2503, 10, -4 },
{ 20775, 10, -4 },
{ -13298, 10, -4 },
{ -23298, 10, -4 },
{ -33298, 10, -4 },
{ 21513, 10, -4 },
{ 34132, 10, -4 },
{ 4565, 10, -4 },
{ 3056, 10, -3 },
{ -18298, 10, -4 },
{ -28298, 10, -4 },
{ 1407, 10, -3 },
{ 37239, 10, -4 },
{ 10436, 10, -4 },
{ -318, 10, -3 },
{ -7968, 10, -4 },
{ -623, 10, -4 },
{ 451, 10, -4 },
{ -4872, 10, -4 },
{ -37239, 10, -4 },
{ 24066, 10, -4 },
{ 22421, 10, -4 },
{ -339, 10, -3 },
{ 16635, 10, -4 },
{ -7098, 10, -4 },
{ -29498, 10, -4 },
{ -23298, 10, -4 },
{ -17098, 10, -4 },
{ -39498, 10, -4 },
{ 27406, 10, -4 },
{ 38273, 10, -4 },
{ -5, 10, -3 },
{ 32487, 10, -4 },
{ -15198, 10, -4 },
{ -31398, 10, -4 },
{ 15349, 10, -4 },
{ 43306, 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
},
aid1 {
3,
3,
5,
5,
6,
6,
7,
7,
10,
10,
13,
14,
15,
16,
17,
18,
20,
21,
22,
23,
24,
25
},
aid2 {
12,
13,
14,
16,
15,
17,
10,
12,
13,
18,
20,
21,
22,
23,
24,
25,
26,
27,
28,
27,
28,
26
}
}
}
}
}
},
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 { 503, 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 1
},
{
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 5
},
{
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 '00000371E07B20000000000000000000000000000001600000003060
C000000000005801F400001E00100000000C88819E0032C0F2C99000A803257254008280202102
200899213064980820F2C09591842008609400C8C8071C89C09E80000000000200000000000000
040000000000000000'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-(1,1-diphenylethyl)-2-(2-methyl-1H-indol-3-yl)acetamide"
},
{
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-(1,1-diphenylethyl)-2-(2-methyl-1H-indol-3-yl)acetamide"
},
{
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-(1,1-diphenylethyl)-2-(2-methyl-1H-indol-3
-yl)acetamide"
},
{
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-(1,1-diphenylethyl)-2-(2-methyl-1H-indol-3-yl)acetamide"
},
{
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-(1,1-diphenylethyl)-2-(2-methyl-1H-indol-3-yl)ethanamide"
},
{
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 "N-(1,1-diphenylethyl)-2-(2-methyl-1H-indol-3-yl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H24N2O/c1-18-22(21-15-9-10-16-23(21)26-18)17-2
4(28)27-25(2,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,26H,17H2,1-2H3,(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 "SNEBXDCZDVTCON-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.188863393"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H24N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC(C)(C3=CC=CC=C3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC(C)(C3=CC=CC=C3)C4=CC=CC=C4"
},
{
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 { 449, 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 "368.188863393"
}
},
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
}
}
}