PC-Compounds ::= {
{
id {
id cid 122162
},
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
},
element {
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22
},
aid2 {
20,
5,
8,
27,
10,
20,
34,
5,
6,
7,
9,
8,
11,
10,
23,
24,
13,
12,
25,
26,
28,
29,
14,
30,
16,
17,
15,
31,
15,
32,
33,
18,
35,
19,
36,
21,
37,
21,
38,
22,
39,
40,
41,
42
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 29854, 10, -4 },
{ 46783, 10, -4 },
{ 46318, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 43211, 10, -4 },
{ 2866, 10, -3 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 39639, 10, -4 },
{ 77619, 10, -4 },
{ 42746, 10, -4 },
{ 55359, 10, -4 },
{ 53715, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 48709, 10, -4 },
{ 37742, 10, -4 },
{ 39385, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 52384, 10, -4 },
{ 80719, 10, -4 },
{ 56419, 10, -4 },
{ 88819, 10, -4 },
{ 64519, 10, -4 },
{ 80719, 10, -4 },
{ 48639, 10, -4 },
{ 44672, 10, -4 },
{ 36852, 10, -4 }
},
y {
{ 27148, 10, -4 },
{ -20781, 10, -4 },
{ 21767, 10, -4 },
{ -4687, 10, -4 },
{ -12734, 10, -4 },
{ -7734, 10, -4 },
{ 4818, 10, -4 },
{ -17734, 10, -4 },
{ -12734, 10, -4 },
{ 12261, 10, -4 },
{ -2734, 10, -4 },
{ -21394, 10, -4 },
{ -22734, 10, -4 },
{ -7734, 10, -4 },
{ -17734, 10, -4 },
{ -21394, 10, -4 },
{ -30055, 10, -4 },
{ -30055, 10, -4 },
{ -38715, 10, -4 },
{ 2921, 10, -3 },
{ -38715, 10, -4 },
{ 38715, 10, -4 },
{ 1898, 10, -4 },
{ 9697, 10, -4 },
{ -10614, 10, -4 },
{ -6628, 10, -4 },
{ -26675, 10, -4 },
{ 15182, 10, -4 },
{ 7382, 10, -4 },
{ 3466, 10, -4 },
{ -28934, 10, -4 },
{ -4634, 10, -4 },
{ -20834, 10, -4 },
{ 23045, 10, -4 },
{ -16025, 10, -4 },
{ -30055, 10, -4 },
{ -30055, 10, -4 },
{ -44084, 10, -4 },
{ -44084, 10, -4 },
{ 36789, 10, -4 },
{ 44608, 10, -4 },
{ 40641, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
6,
6,
8,
11,
12,
12,
13,
14,
16,
17,
18,
19
},
aid2 {
5,
8,
5,
6,
8,
11,
13,
14,
16,
17,
15,
15,
18,
19,
21,
21
}
}
}
}
}
},
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 { 364, 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
0000000000005801F400001E00100000000C08C19E0432C0F2C99000A803257254008280202102
200899A03864980820E2C09191842008609600C8C8071080C00E80000000000200000000000000
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-[2-(2-benzyl-1H-indol-3-yl)ethyl]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-[2-[2-(phenylmethyl)-1H-indol-3-yl]ethyl]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-[2-(2-benzyl-1H-indol-3-yl)ethyl]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-[2-(2-benzyl-1H-indol-3-yl)ethyl]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-[2-[2-(phenylmethyl)-1H-indol-3-yl]ethyl]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-[2-(2-benzyl-1H-indol-3-yl)ethyl]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/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)
21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WVVXBPKOIZGVNS-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 { 36, 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 "292.157563266"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H20N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "292.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=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(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=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 { 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 "292.157563266"
}
},
count {
heavy-atom 22,
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
}
}
}