PC-Compounds ::= {
{
id {
id cid 49756
},
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
},
element {
o,
n,
n,
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,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17
},
aid2 {
13,
17,
7,
8,
22,
9,
15,
16,
5,
6,
7,
9,
18,
19,
8,
10,
11,
12,
20,
21,
13,
23,
25,
26,
27,
14,
24,
14,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 64103, 10, -4 },
{ 80102, 10, -4 },
{ 64103, 10, -4 },
{ 6721, 10, -3 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 76995, 10, -4 },
{ 45981, 10, -4 },
{ 79939, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89887, 10, -4 },
{ 73423, 10, -4 },
{ 2, 10, 0 },
{ 67004, 10, -4 },
{ 61072, 10, -4 },
{ 77201, 10, -4 },
{ 83133, 10, -4 },
{ 66029, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 79939, 10, -4 },
{ 86139, 10, -4 },
{ 79939, 10, -4 },
{ 31951, 10, -4 },
{ 91165, 10, -4 },
{ 95953, 10, -4 },
{ 88608, 10, -4 },
{ 78038, 10, -4 },
{ 69282, 10, -4 },
{ 68808, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -1311, 10, -4 },
{ -19358, 10, -4 },
{ 17809, 10, -4 },
{ -3264, 10, -4 },
{ 6241, 10, -4 },
{ -6311, 10, -4 },
{ -11311, 10, -4 },
{ -16311, 10, -4 },
{ 8304, 10, -4 },
{ -1311, 10, -4 },
{ -11311, 10, -4 },
{ -21311, 10, -4 },
{ -6311, 10, -4 },
{ -16311, 10, -4 },
{ 19871, 10, -4 },
{ 25252, 10, -4 },
{ -6311, 10, -4 },
{ 12438, 10, -4 },
{ 7115, 10, -4 },
{ 2107, 10, -4 },
{ 743, 10, -3 },
{ -25252, 10, -4 },
{ 4889, 10, -4 },
{ -27511, 10, -4 },
{ -17511, 10, -4 },
{ -11311, 10, -4 },
{ -5111, 10, -4 },
{ -19411, 10, -4 },
{ 13804, 10, -4 },
{ 2115, 10, -3 },
{ 25938, 10, -4 },
{ 29392, 10, -4 },
{ 29866, 10, -4 },
{ 21111, 10, -4 },
{ -942, 10, -4 },
{ -9411, 10, -4 },
{ -1168, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
6,
6,
8,
10,
12,
13
},
aid2 {
7,
8,
6,
7,
8,
10,
12,
13,
14,
14
}
}
}
}
}
},
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 { 244, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 4
},
{
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 '00000371E07320000000000000000000000000000001600000003000
0000000000005801F000001E00100000000C0CC19E0632C6F3C99400A003246244008288202122
200899203E6C980C26E2C4B19B84302864D011C8E807B0D0F30E80400100000200000080020000
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 "2-(5-methoxy-2-methyl-1H-indol-3-yl)-N,N-dimethyl-ethanami
ne"
},
{
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 "2-(5-methoxy-2-methyl-1H-indol-3-yl)-N,N-dimethylethanamine"
},
{
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 "2-(5-methoxy-2-methyl-1H-indol-3-yl)-N,N<
/I>-dimethylethanamine"
},
{
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 "2-(5-methoxy-2-methyl-1H-indol-3-yl)-N,N-dimethylethanamine"
},
{
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 "2-(5-methoxy-2-methyl-1H-indol-3-yl)-N,N-dimethyl-ethanami
ne"
},
{
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 "2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl-dimethyl-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/C14H20N2O/c1-10-12(7-8-16(2)3)13-9-11(17-4)5-6-14
(13)15-10/h5-6,9,15H,7-8H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ACEHBQPPDDGCGZ-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 { 27, 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 "232.157563266"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H20N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "232.32"
},
{
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=C(N1)C=CC(=C2)OC)CCN(C)C"
},
{
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=C(N1)C=CC(=C2)OC)CCN(C)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 { 283, 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 "232.157563266"
}
},
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
}
}
}