PC-Compounds ::= {
{
id {
id cid 637026
},
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
},
element {
br,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19,
19
},
aid2 {
17,
5,
9,
22,
13,
19,
35,
5,
10,
11,
12,
6,
7,
8,
9,
14,
13,
20,
21,
15,
23,
24,
25,
26,
27,
28,
18,
29,
30,
31,
16,
32,
17,
33,
17,
34,
36,
37,
38,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 55443, 10, -4 },
{ 54978, 10, -4 },
{ 71279, 10, -4 },
{ 61279, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 5855, 10, -3 },
{ 45981, 10, -4 },
{ 71279, 10, -4 },
{ 71279, 10, -4 },
{ 81279, 10, -4 },
{ 51871, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 86279, 10, -4 },
{ 48299, 10, -4 },
{ 64019, 10, -4 },
{ 62375, 10, -4 },
{ 57369, 10, -4 },
{ 77479, 10, -4 },
{ 71279, 10, -4 },
{ 65079, 10, -4 },
{ 65079, 10, -4 },
{ 71279, 10, -4 },
{ 77479, 10, -4 },
{ 84379, 10, -4 },
{ 46402, 10, -4 },
{ 48046, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 61044, 10, -4 },
{ 83179, 10, -4 },
{ 92479, 10, -4 },
{ 52914, 10, -4 },
{ 44159, 10, -4 },
{ 43685, 10, -4 }
},
y {
{ -24002, 10, -4 },
{ -22049, 10, -4 },
{ 20499, 10, -4 },
{ -14002, 10, -4 },
{ -14002, 10, -4 },
{ -5954, 10, -4 },
{ -9002, 10, -4 },
{ 3551, 10, -4 },
{ -19002, 10, -4 },
{ -4002, 10, -4 },
{ -24002, 10, -4 },
{ -14002, 10, -4 },
{ 10994, 10, -4 },
{ -4002, 10, -4 },
{ -24002, 10, -4 },
{ -9002, 10, -4 },
{ -19002, 10, -4 },
{ -22662, 10, -4 },
{ 27942, 10, -4 },
{ 631, 10, -4 },
{ 843, 10, -3 },
{ -27942, 10, -4 },
{ -4002, 10, -4 },
{ 2198, 10, -4 },
{ -4002, 10, -4 },
{ -24002, 10, -4 },
{ -30202, 10, -4 },
{ -24002, 10, -4 },
{ -8632, 10, -4 },
{ 13914, 10, -4 },
{ 6115, 10, -4 },
{ 2198, 10, -4 },
{ -30202, 10, -4 },
{ -5902, 10, -4 },
{ 21778, 10, -4 },
{ -28031, 10, -4 },
{ -22662, 10, -4 },
{ 32083, 10, -4 },
{ 32557, 10, -4 },
{ 23802, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
6,
7,
7,
9,
14,
15,
16
},
aid2 {
5,
9,
6,
7,
9,
14,
15,
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 { 316, 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 '00000371E07B00000010000000000000000000000001600000003000
0000000000005801F000001C0050000001AE08C11E0432C0F2C99000A003246244008280202102
240899A03864B80820E2C09191842008609000C8CA171080C00F82000000010200000400000002
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-[6-bromo-2-(1,1-dimethylallyl)-1H-indol-3-yl]-N-methyl-e
thanamine"
},
{
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-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-meth
ylethanamine"
},
{
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-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]
-N-methylethanamine"
},
{
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-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-meth
ylethanamine"
},
{
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-[6-bromanyl-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-m
ethyl-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 "2-[6-bromo-2-(1,1-dimethylallyl)-1H-indol-3-yl]ethyl-methy
l-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/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(1
7)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GQHSCJUTJKLZPX-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 { 46, 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 "320.08881"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H21BrN2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "321.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC"
},
{
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 { 278, 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 "320.08881"
}
},
count {
heavy-atom 19,
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
}
}
}