PC-Compounds ::= {
{
id {
id cid 4827
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
element {
br,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30
},
aid2 {
21,
20,
58,
19,
22,
23,
10,
18,
49,
9,
19,
50,
26,
30,
63,
10,
11,
12,
31,
13,
14,
15,
16,
17,
13,
32,
33,
14,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
20,
51,
52,
21,
22,
53,
54,
55,
56,
57,
24,
25,
26,
27,
28,
59,
29,
30,
60,
29,
61,
62,
64
},
order {
single,
single,
single,
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,
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 2,
top 18,
bottom 22,
below 53,
parity any,
type tetrahedral
}
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 312, 10, -2 },
{ 83162, 10, -4 },
{ 412, 10, -2 },
{ 83162, 10, -4 },
{ 65841, 10, -4 },
{ 262, 10, -2 },
{ 101284, 10, -4 },
{ 4852, 10, -3 },
{ 312, 10, -2 },
{ 57181, 10, -4 },
{ 3986, 10, -3 },
{ 4852, 10, -3 },
{ 312, 10, -2 },
{ 3986, 10, -3 },
{ 212, 10, -2 },
{ 62181, 10, -4 },
{ 52181, 10, -4 },
{ 65841, 10, -4 },
{ 312, 10, -2 },
{ 74501, 10, -4 },
{ 262, 10, -2 },
{ 74501, 10, -4 },
{ 83162, 10, -4 },
{ 91822, 10, -4 },
{ 74501, 10, -4 },
{ 91822, 10, -4 },
{ 101284, 10, -4 },
{ 74501, 10, -4 },
{ 83162, 10, -4 },
{ 10712, 10, -3 },
{ 4852, 10, -3 },
{ 35875, 10, -4 },
{ 43846, 10, -4 },
{ 54626, 10, -4 },
{ 50641, 10, -4 },
{ 25094, 10, -4 },
{ 2908, 10, -3 },
{ 43846, 10, -4 },
{ 35875, 10, -4 },
{ 212, 10, -2 },
{ 15, 10, -1 },
{ 212, 10, -2 },
{ 6755, 10, -3 },
{ 65281, 10, -4 },
{ 56811, 10, -4 },
{ 46811, 10, -4 },
{ 49081, 10, -4 },
{ 5755, 10, -3 },
{ 7121, 10, -3 },
{ 2, 10, 0 },
{ 59735, 10, -4 },
{ 6372, 10, -3 },
{ 74501, 10, -4 },
{ 2145, 10, -3 },
{ 2145, 10, -3 },
{ 68396, 10, -4 },
{ 72381, 10, -4 },
{ 83162, 10, -4 },
{ 69132, 10, -4 },
{ 10321, 10, -3 },
{ 69132, 10, -4 },
{ 83162, 10, -4 },
{ 10321, 10, -3 },
{ 11332, 10, -3 }
},
y {
{ 59291, 10, -4 },
{ -535, 10, -3 },
{ 4197, 10, -3 },
{ -2535, 10, -3 },
{ 465, 10, -3 },
{ 3331, 10, -3 },
{ -53398, 10, -4 },
{ 1465, 10, -3 },
{ 2465, 10, -3 },
{ 965, 10, -3 },
{ 965, 10, -3 },
{ 2465, 10, -3 },
{ 1465, 10, -3 },
{ 2965, 10, -3 },
{ 2465, 10, -3 },
{ 1831, 10, -3 },
{ 99, 10, -3 },
{ -535, 10, -3 },
{ 4197, 10, -3 },
{ -1035, 10, -3 },
{ 5063, 10, -3 },
{ -2035, 10, -3 },
{ -3535, 10, -3 },
{ -4035, 10, -3 },
{ -4035, 10, -3 },
{ -5035, 10, -3 },
{ -37303, 10, -4 },
{ -5035, 10, -3 },
{ -5535, 10, -3 },
{ -4535, 10, -3 },
{ 845, 10, -3 },
{ 49, 10, -2 },
{ 49, 10, -2 },
{ 23573, 10, -4 },
{ 30476, 10, -4 },
{ 15726, 10, -4 },
{ 8824, 10, -4 },
{ 34399, 10, -4 },
{ 34399, 10, -4 },
{ 3085, 10, -3 },
{ 2465, 10, -3 },
{ 1845, 10, -3 },
{ 1521, 10, -3 },
{ 23679, 10, -4 },
{ 2141, 10, -3 },
{ 409, 10, -3 },
{ -438, 10, -3 },
{ -211, 10, -3 },
{ 775, 10, -3 },
{ 3331, 10, -3 },
{ -4274, 10, -4 },
{ -11176, 10, -4 },
{ -415, 10, -3 },
{ 54616, 10, -4 },
{ 46645, 10, -4 },
{ -19274, 10, -4 },
{ -26176, 10, -4 },
{ 85, 10, -3 },
{ -3725, 10, -3 },
{ -3141, 10, -3 },
{ -5345, 10, -3 },
{ -6155, 10, -3 },
{ -59291, 10, -4 },
{ -4535, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
20,
23,
23,
24,
24,
25,
26,
27,
28
},
aid2 {
26,
30,
2,
24,
25,
26,
27,
28,
29,
30,
29
}
}
}
}
}
},
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 { 566, 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 4
},
{
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 4
},
{
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 9
},
{
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 '00000371F07B30000010000000000000000000000001600000003060
0000000000005801F000001E00500800014D9CE19E063EC6F2C99600A803357754008288203122
2008D9A03E6C982F36E2C4B19B863828E6D419DBE807B0D0E30E80000002000A00009000000400
140000000000000000'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-bromo-N-[4-[1-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]ami
no]-1-methyl-ethyl]-1-methyl-cyclohexyl]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 "2-bromo-N-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]ami
no]propan-2-yl]-1-methylcyclohexyl]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 "2-bromo-N-[4-[2-[[2-hydroxy-3-(1H-indol-4-yl
oxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]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 "2-bromo-N-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]ami
no]propan-2-yl]-1-methylcyclohexyl]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 "2-bromanyl-N-[4-[2-[[3-(1H-indol-4-yloxy)-2-oxidanyl-propy
l]amino]propan-2-yl]-1-methyl-cyclohexyl]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 "2-bromo-N-[4-[1-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]ami
no]-1-methyl-ethyl]-1-methyl-cyclohexyl]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/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(2
9)13-24)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,2
8H,7-8,10-11,13-15H2,1-3H3,(H,27,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XSAGAZCYTLNCEN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "479.17835"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H34BrN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "480.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CCC(CC1)C(C)(C)NCC(COC2=CC=CC3=C2C=CN3)O)NC(=O)CBr"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CCC(CC1)C(C)(C)NCC(COC2=CC=CC3=C2C=CN3)O)NC(=O)CBr"
},
{
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 { 864, 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 "479.17835"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}