PC-Compounds ::= {
{
id {
id cid 10993014
},
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
},
element {
br,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
23,
23,
23,
24,
24,
24
},
aid2 {
21,
16,
18,
23,
9,
11,
13,
10,
12,
14,
8,
16,
36,
22,
24,
45,
9,
10,
25,
26,
27,
28,
29,
12,
30,
31,
32,
33,
15,
34,
35,
37,
38,
39,
40,
41,
42,
17,
18,
19,
20,
21,
43,
22,
44,
22,
46,
47,
48,
49,
50,
51
},
order {
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,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 9,
bottom 10,
below 25,
parity clockwise,
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
},
conformers {
{
x {
{ 30112, 10, -4 },
{ 70016, 10, -4 },
{ 57319, 10, -4 },
{ 87146, 10, -4 },
{ 92146, 10, -4 },
{ 66162, 10, -4 },
{ 24217, 10, -4 },
{ 75911, 10, -4 },
{ 78136, 10, -4 },
{ 82146, 10, -4 },
{ 96156, 10, -4 },
{ 98381, 10, -4 },
{ 87146, 10, -4 },
{ 96485, 10, -4 },
{ 95806, 10, -4 },
{ 63214, 10, -4 },
{ 53465, 10, -4 },
{ 50517, 10, -4 },
{ 46663, 10, -4 },
{ 40768, 10, -4 },
{ 36914, 10, -4 },
{ 33966, 10, -4 },
{ 54372, 10, -4 },
{ 2127, 10, -3 },
{ 73863, 10, -4 },
{ 71936, 10, -4 },
{ 76757, 10, -4 },
{ 83526, 10, -4 },
{ 7656, 10, -3 },
{ 97535, 10, -4 },
{ 102356, 10, -4 },
{ 103967, 10, -4 },
{ 102246, 10, -4 },
{ 8104, 10, -3 },
{ 85025, 10, -4 },
{ 61945, 10, -4 },
{ 102071, 10, -4 },
{ 99175, 10, -4 },
{ 90899, 10, -4 },
{ 92706, 10, -4 },
{ 101176, 10, -4 },
{ 98906, 10, -4 },
{ 48491, 10, -4 },
{ 38941, 10, -4 },
{ 2, 10, 0 },
{ 60296, 10, -4 },
{ 52544, 10, -4 },
{ 48447, 10, -4 },
{ 27194, 10, -4 },
{ 19442, 10, -4 },
{ 15345, 10, -4 }
},
y {
{ -411, 10, -3 },
{ 13432, 10, -4 },
{ 25212, 10, -4 },
{ -19768, 10, -4 },
{ 2138, 10, -4 },
{ -3455, 10, -4 },
{ 15002, 10, -4 },
{ -568, 10, -3 },
{ -15429, 10, -4 },
{ 2138, 10, -4 },
{ -15429, 10, -4 },
{ -568, 10, -3 },
{ -29768, 10, -4 },
{ 11148, 10, -4 },
{ -34768, 10, -4 },
{ 6101, 10, -4 },
{ 8326, 10, -4 },
{ 17882, 10, -4 },
{ 996, 10, -4 },
{ 20107, 10, -4 },
{ 3221, 10, -4 },
{ 12777, 10, -4 },
{ 34768, 10, -4 },
{ 24558, 10, -4 },
{ 172, 10, -4 },
{ -15429, 10, -4 },
{ -21474, 10, -4 },
{ 8183, 10, -4 },
{ 4828, 10, -4 },
{ -21474, 10, -4 },
{ -15429, 10, -4 },
{ -837, 10, -3 },
{ -833, 10, -4 },
{ -28692, 10, -4 },
{ -35594, 10, -4 },
{ -8, 10, -1 },
{ 8458, 10, -4 },
{ 16734, 10, -4 },
{ 13838, 10, -4 },
{ -40138, 10, -4 },
{ -37868, 10, -4 },
{ -29399, 10, -4 },
{ -4929, 10, -4 },
{ 26032, 10, -4 },
{ 10457, 10, -4 },
{ 36596, 10, -4 },
{ 40693, 10, -4 },
{ 32941, 10, -4 },
{ 26385, 10, -4 },
{ 30482, 10, -4 },
{ 2273, 10, -3 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
17,
17,
18,
19,
20,
21
},
aid2 {
6,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 412, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB0000010000000000000000000000000000000003000
00000580000000010000001E0050000001AC2CC1980632C683C004008802255250008208002522
040088810E6CE80C6636C4F49B94316866F619C8EB9798D9239E08100012000800081020002400
100010000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-meth
oxy-4-(methylamino)benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-meth
oxy-4-(methylamino)benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepa
n-6-yl]-2-methoxy-4-(methylamino)benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-meth
oxy-4-(methylamino)benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-bromanyl-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-m
ethoxy-4-(methylamino)benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-meth
oxy-4-(methylamino)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(2
3)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/t12-
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DALSFUWTAOKVTF-GFCCVEGCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.13174"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H27BrN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN1CCN(CC(C1)NC(=O)C2=CC(=C(C=C2OC)NC)Br)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN1CCN(C[C@H](C1)NC(=O)C2=CC(=C(C=C2OC)NC)Br)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 568, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.13174"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}