PC-Compounds ::= {
{
id {
id cid 56296388
},
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
20,
20,
21,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
22,
5,
11,
39,
17,
21,
46,
16,
22,
47,
6,
7,
28,
8,
29,
30,
9,
31,
32,
10,
33,
34,
10,
35,
36,
37,
38,
12,
13,
18,
40,
19,
41,
15,
17,
20,
21,
23,
18,
19,
24,
44,
45,
22,
42,
43,
25,
26,
48,
49,
50,
51,
27,
52,
27,
53,
54
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 66353, 10, -4 },
{ 101921, 10, -4 },
{ 46783, 10, -4 },
{ 62781, 10, -4 },
{ 105028, 10, -4 },
{ 114813, 10, -4 },
{ 98349, 10, -4 },
{ 11792, 10, -3 },
{ 101456, 10, -4 },
{ 111241, 10, -4 },
{ 92136, 10, -4 },
{ 85458, 10, -4 },
{ 8903, 10, -3 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 72566, 10, -4 },
{ 52619, 10, -4 },
{ 75673, 10, -4 },
{ 79244, 10, -4 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 59674, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 109169, 10, -4 },
{ 115019, 10, -4 },
{ 120951, 10, -4 },
{ 9288, 10, -3 },
{ 94524, 10, -4 },
{ 123389, 10, -4 },
{ 121745, 10, -4 },
{ 10125, 10, -3 },
{ 95318, 10, -4 },
{ 116505, 10, -4 },
{ 108929, 10, -4 },
{ 106062, 10, -4 },
{ 87384, 10, -4 },
{ 9317, 10, -3 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 71532, 10, -4 },
{ 77318, 10, -4 },
{ 48709, 10, -4 },
{ 5864, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -138, 10, -2 },
{ 11397, 10, -4 },
{ -34019, 10, -4 },
{ 3148, 10, -4 },
{ 20902, 10, -4 },
{ 22964, 10, -4 },
{ 28345, 10, -4 },
{ 32469, 10, -4 },
{ 3785, 10, -3 },
{ 39912, 10, -4 },
{ 9335, 10, -4 },
{ 16778, 10, -4 },
{ -171, 10, -4 },
{ -17924, 10, -4 },
{ -20972, 10, -4 },
{ 521, 10, -3 },
{ -25972, 10, -4 },
{ 14715, 10, -4 },
{ -2233, 10, -4 },
{ -8419, 10, -4 },
{ -30972, 10, -4 },
{ -6357, 10, -4 },
{ -15972, 10, -4 },
{ -25972, 10, -4 },
{ -35972, 10, -4 },
{ -20972, 10, -4 },
{ -30972, 10, -4 },
{ 16287, 10, -4 },
{ 16768, 10, -4 },
{ 22091, 10, -4 },
{ 31265, 10, -4 },
{ 23466, 10, -4 },
{ 29549, 10, -4 },
{ 37348, 10, -4 },
{ 44047, 10, -4 },
{ 38724, 10, -4 },
{ 43189, 10, -4 },
{ 45665, 10, -4 },
{ 6782, 10, -4 },
{ 22671, 10, -4 },
{ -4785, 10, -4 },
{ -2223, 10, -4 },
{ -7546, 10, -4 },
{ 1933, 10, -3 },
{ -8126, 10, -4 },
{ -39912, 10, -4 },
{ 7763, 10, -4 },
{ -9772, 10, -4 },
{ -32172, 10, -4 },
{ -25972, 10, -4 },
{ -19772, 10, -4 },
{ -42172, 10, -4 },
{ -17872, 10, -4 },
{ -34072, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
21,
23,
25,
26
},
aid2 {
17,
21,
12,
13,
18,
19,
15,
17,
21,
23,
18,
19,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 482, 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 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 "2021.05.07"
},
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 "N-[4-(cyclohexylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)ac
etamide"
},
{
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 "N-[4-(cyclohexylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)ac
etamide"
},
{
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 "N-[4-(cyclohexylamino)phenyl]-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 "2021.05.07"
},
value sval "N-[4-(cyclohexylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)ac
etamide"
},
{
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 "N-[4-(cyclohexylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)et
hanamide"
},
{
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 "N-[4-(cyclohexylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)ac
etamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H27N3O/c1-16-21(20-9-5-6-10-22(20)24-16)15-23(
27)26-19-13-11-18(12-14-19)25-17-7-3-2-4-8-17/h5-6,9-14,17,24-25H,2-4,7-8,15H2
,1H3,(H,26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TZCQDSMMEIPTTL-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.215412493"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.5"
},
{
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)NC4CCCCC4"
},
{
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)NC4CCCCC4"
},
{
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 "361.215412493"
}
},
count {
heavy-atom 27,
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
}
}
}