PC-Compounds ::= {
{
id {
id cid 56115444
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
14,
7,
8,
32,
10,
16,
39,
14,
19,
45,
6,
7,
9,
8,
11,
13,
12,
14,
30,
31,
15,
20,
33,
17,
34,
18,
35,
36,
37,
38,
25,
26,
21,
22,
18,
40,
41,
23,
24,
42,
43,
44,
23,
46,
24,
47,
48,
49,
27,
50,
28,
51,
29,
52,
29,
53,
54
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 15,
bottom 20,
below 33,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 66353, 10, -4 },
{ 46783, 10, -4 },
{ 101921, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 105028, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 59674, 10, -4 },
{ 114813, 10, -4 },
{ 92136, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72566, 10, -4 },
{ 98349, 10, -4 },
{ 8903, 10, -3 },
{ 85458, 10, -4 },
{ 79244, 10, -4 },
{ 75673, 10, -4 },
{ 11792, 10, -3 },
{ 121491, 10, -4 },
{ 127705, 10, -4 },
{ 131276, 10, -4 },
{ 134383, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 48709, 10, -4 },
{ 109169, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 106062, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 102964, 10, -4 },
{ 94209, 10, -4 },
{ 93735, 10, -4 },
{ 5864, 10, -3 },
{ 9317, 10, -3 },
{ 87384, 10, -4 },
{ 77318, 10, -4 },
{ 71532, 10, -4 },
{ 113779, 10, -4 },
{ 119565, 10, -4 },
{ 129631, 10, -4 },
{ 135417, 10, -4 },
{ 14045, 10, -3 }
},
y {
{ -1111, 10, -3 },
{ -31329, 10, -4 },
{ 14087, 10, -4 },
{ 5838, 10, -4 },
{ -15234, 10, -4 },
{ -18281, 10, -4 },
{ -23281, 10, -4 },
{ -28281, 10, -4 },
{ -5729, 10, -4 },
{ 23592, 10, -4 },
{ -13281, 10, -4 },
{ -33281, 10, -4 },
{ -23281, 10, -4 },
{ -3667, 10, -4 },
{ 25655, 10, -4 },
{ 12025, 10, -4 },
{ -18281, 10, -4 },
{ -28281, 10, -4 },
{ 7901, 10, -4 },
{ 31035, 10, -4 },
{ 252, 10, -3 },
{ 19468, 10, -4 },
{ 458, 10, -4 },
{ 17406, 10, -4 },
{ 3516, 10, -3 },
{ 18212, 10, -4 },
{ 37222, 10, -4 },
{ 20274, 10, -4 },
{ 29779, 10, -4 },
{ 468, 10, -4 },
{ -4855, 10, -4 },
{ -37222, 10, -4 },
{ 18978, 10, -4 },
{ -7081, 10, -4 },
{ -39481, 10, -4 },
{ -29481, 10, -4 },
{ -23281, 10, -4 },
{ -17081, 10, -4 },
{ 9473, 10, -4 },
{ -15181, 10, -4 },
{ -31381, 10, -4 },
{ 35176, 10, -4 },
{ 3565, 10, -3 },
{ 26895, 10, -4 },
{ 10453, 10, -4 },
{ -2095, 10, -4 },
{ 25361, 10, -4 },
{ -5436, 10, -4 },
{ 2202, 10, -3 },
{ 39774, 10, -4 },
{ 12318, 10, -4 },
{ 43115, 10, -4 },
{ 15659, 10, -4 },
{ 31058, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
6,
6,
8,
10,
11,
12,
15,
15,
16,
16,
17,
19,
19,
21,
22,
25,
26,
27,
28
},
aid2 {
7,
8,
6,
7,
8,
11,
12,
20,
17,
18,
25,
26,
21,
22,
18,
23,
24,
23,
24,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 524, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
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 "2021.05.07"
},
value binary '00000371E07B20000000000000000000000000000001600000003060
C000000000005801F400001E00100000000C28C19E0432C0F2C99000A803257254008280202102
200899A13864980820F2C09591842008609400C8C8071C89C09E80008000000200000001000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-(2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl
]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-(2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl
]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-(2-methyl-1H-indol-3-yl)-N-[4-(1-phenyleth
ylamino)phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-(2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl
]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-(2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl
]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-(2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl
]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H25N3O/c1-17(19-8-4-3-5-9-19)26-20-12-14-21(15
-13-20)28-25(29)16-23-18(2)27-24-11-7-6-10-22(23)24/h3-15,17,26-27H,16H2,1-2H3
,(H,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UQCPHUAKKKIOEV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.199762429"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H25N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)NC(C)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)NC(C)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 "2021.05.07"
},
value fval { 569, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.199762429"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}