PC-Compounds ::= {
{
id {
id cid 33561
},
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
},
element {
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17
},
aid2 {
5,
9,
10,
7,
8,
26,
4,
5,
18,
19,
6,
7,
20,
21,
8,
11,
12,
13,
14,
22,
23,
15,
24,
25,
16,
27,
28,
29,
30,
17,
31,
32,
33,
34,
35,
36,
37,
17,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 59674, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 72566, 10, -4 },
{ 56103, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 75673, 10, -4 },
{ 59209, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 72772, 10, -4 },
{ 78704, 10, -4 },
{ 50633, 10, -4 },
{ 52277, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 81566, 10, -4 },
{ 77599, 10, -4 },
{ 6978, 10, -3 },
{ 65102, 10, -4 },
{ 61135, 10, -4 },
{ 53316, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 13056, 10, -4 },
{ -24111, 10, -4 },
{ 1489, 10, -4 },
{ -8016, 10, -4 },
{ 3551, 10, -4 },
{ -11064, 10, -4 },
{ -16064, 10, -4 },
{ -21064, 10, -4 },
{ 15118, 10, -4 },
{ 20499, 10, -4 },
{ -6064, 10, -4 },
{ -16064, 10, -4 },
{ -26064, 10, -4 },
{ 24623, 10, -4 },
{ 30004, 10, -4 },
{ -11064, 10, -4 },
{ -21064, 10, -4 },
{ 7685, 10, -4 },
{ 2362, 10, -4 },
{ -2646, 10, -4 },
{ 2677, 10, -4 },
{ 8922, 10, -4 },
{ 14245, 10, -4 },
{ 23419, 10, -4 },
{ 1562, 10, -3 },
{ -30004, 10, -4 },
{ 136, 10, -4 },
{ -22264, 10, -4 },
{ -16064, 10, -4 },
{ -9864, 10, -4 },
{ -32264, 10, -4 },
{ 22697, 10, -4 },
{ 30517, 10, -4 },
{ 2655, 10, -3 },
{ 28078, 10, -4 },
{ 35898, 10, -4 },
{ 3193, 10, -3 },
{ -7964, 10, -4 },
{ -24164, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
6,
6,
8,
11,
13,
16
},
aid2 {
7,
8,
6,
7,
8,
11,
13,
16,
17,
17
}
}
}
}
}
},
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 { 225, 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 1
},
{
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 '00000371E07300000000000000000000000000000001600000003000
0000000000005801F000001C00100000000C08C11E0432C0F3C99000A003246244008280202102
200899203864980820E2C09191842008609000C8C8071080C00E80000000000200000000000000
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,N-diethyl-2-(2-methyl-1H-indol-3-yl)ethanamine"
},
{
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,N-diethyl-2-(2-methyl-1H-indol-3-yl)ethanamine"
},
{
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,N-diethyl-2-(2-methyl-1H-indol-3-yl
)ethanamine"
},
{
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,N-diethyl-2-(2-methyl-1H-indol-3-yl)ethanamine"
},
{
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,N-diethyl-2-(2-methyl-1H-indol-3-yl)ethanamine"
},
{
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 "diethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H22N2/c1-4-17(5-2)11-10-13-12(3)16-15-9-7-6-8-
14(13)15/h6-9,16H,4-5,10-11H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VVUATPWGKMGHGM-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 { 35, 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 "230.178298710"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H22N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "230.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCC1=C(NC2=CC=CC=C21)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCC1=C(NC2=CC=CC=C21)C"
},
{
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 { 19, 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 "230.178298710"
}
},
count {
heavy-atom 17,
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
}
}
}