PC-Compounds ::= {
{
id {
id cid 11169518
},
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
},
element {
br,
br,
o,
o,
n,
n,
n,
n,
n,
n,
n,
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,
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,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
21,
21,
22,
22,
23,
25,
27,
28,
29,
30,
31,
31,
32,
32,
33,
34,
35,
36
},
aid2 {
33,
35,
27,
28,
20,
24,
46,
19,
24,
21,
27,
47,
22,
28,
48,
23,
26,
49,
25,
26,
24,
51,
52,
26,
53,
54,
29,
34,
55,
30,
36,
57,
16,
17,
21,
37,
18,
22,
38,
19,
23,
39,
20,
40,
41,
20,
42,
43,
44,
45,
25,
50,
29,
30,
31,
32,
33,
56,
35,
58,
34,
59,
36,
60
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single
}
},
stereo {
tetrahedral {
center 15,
above 16,
top 21,
bottom 17,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 22,
bottom 18,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 19,
bottom 23,
below 39,
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,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 2, 10, 0 },
{ 52215, 10, -4 },
{ 54432, 10, -4 },
{ 54432, 10, -4 },
{ 107196, 10, -4 },
{ 107196, 10, -4 },
{ 63092, 10, -4 },
{ 71753, 10, -4 },
{ 80983, 10, -4 },
{ 94073, 10, -4 },
{ 123032, 10, -4 },
{ 78195, 10, -4 },
{ 44727, 10, -4 },
{ 71183, 10, -4 },
{ 80413, 10, -4 },
{ 80413, 10, -4 },
{ 89073, 10, -4 },
{ 89073, 10, -4 },
{ 97734, 10, -4 },
{ 97734, 10, -4 },
{ 71753, 10, -4 },
{ 71753, 10, -4 },
{ 89073, 10, -4 },
{ 113032, 10, -4 },
{ 97163, 10, -4 },
{ 84073, 10, -4 },
{ 54432, 10, -4 },
{ 63092, 10, -4 },
{ 45772, 10, -4 },
{ 63092, 10, -4 },
{ 36636, 10, -4 },
{ 55002, 10, -4 },
{ 29945, 10, -4 },
{ 34945, 10, -4 },
{ 58092, 10, -4 },
{ 68092, 10, -4 },
{ 75044, 10, -4 },
{ 85782, 10, -4 },
{ 83704, 10, -4 },
{ 85088, 10, -4 },
{ 93058, 10, -4 },
{ 75738, 10, -4 },
{ 67768, 10, -4 },
{ 69632, 10, -4 },
{ 65647, 10, -4 },
{ 109122, 10, -4 },
{ 63092, 10, -4 },
{ 77122, 10, -4 },
{ 75086, 10, -4 },
{ 10306, 10, -3 },
{ 126132, 10, -4 },
{ 126132, 10, -4 },
{ 80717, 10, -4 },
{ 72029, 10, -4 },
{ 49334, 10, -4 },
{ 35348, 10, -4 },
{ 77079, 10, -4 },
{ 49106, 10, -4 },
{ 32424, 10, -4 },
{ 71737, 10, -4 }
},
y {
{ 7349, 10, -4 },
{ -53811, 10, -4 },
{ 24668, 10, -4 },
{ -15332, 10, -4 },
{ -3379, 10, -4 },
{ 12715, 10, -4 },
{ 9668, 10, -4 },
{ -15332, 10, -4 },
{ 30546, 10, -4 },
{ 40056, 10, -4 },
{ 4668, 10, -4 },
{ 48147, 10, -4 },
{ -277, 10, -4 },
{ -3621, 10, -3 },
{ 9668, 10, -4 },
{ -332, 10, -4 },
{ 14668, 10, -4 },
{ -5332, 10, -4 },
{ 9668, 10, -4 },
{ -332, 10, -4 },
{ 14668, 10, -4 },
{ -5332, 10, -4 },
{ 24668, 10, -4 },
{ 4668, 10, -4 },
{ 30546, 10, -4 },
{ 40056, 10, -4 },
{ 14668, 10, -4 },
{ -20332, 10, -4 },
{ 9668, 10, -4 },
{ -30332, 10, -4 },
{ 13735, 10, -4 },
{ -3621, 10, -3 },
{ 6304, 10, -4 },
{ -2356, 10, -4 },
{ -4572, 10, -3 },
{ -4572, 10, -3 },
{ 6568, 10, -4 },
{ -3432, 10, -4 },
{ 17768, 10, -4 },
{ -10082, 10, -4 },
{ -10082, 10, -4 },
{ 19418, 10, -4 },
{ 19418, 10, -4 },
{ 494, 10, -4 },
{ -6409, 10, -4 },
{ -9273, 10, -4 },
{ 3468, 10, -4 },
{ -18432, 10, -4 },
{ 2863, 10, -3 },
{ 2863, 10, -3 },
{ 10037, 10, -4 },
{ -701, 10, -4 },
{ 53811, 10, -4 },
{ 47498, 10, -4 },
{ -4426, 10, -4 },
{ 198, 10, -2 },
{ -34294, 10, -4 },
{ -34294, 10, -4 },
{ -802, 10, -3 },
{ -50736, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
9,
9,
10,
10,
13,
13,
14,
14,
15,
16,
17,
19,
23,
29,
30,
31,
32,
33,
35
},
aid2 {
20,
24,
19,
24,
23,
26,
25,
26,
29,
34,
30,
36,
21,
22,
23,
20,
25,
31,
32,
33,
35,
34,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 811, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
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 "2021.05.07"
},
value binary '00000371E07BF000001800000000000000000000000162C58B003000
0000000000005801FE00001E0050000001AD08C196043D9096C99000A8013577740082802DB712
A401D9A1B874F88868F2C0DDB1942108689602C8CBA71881C00E80000000000000001000048000
240040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4
-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-
5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[[(
4-bromo-1H-pyrrol-2-yl)-oxomethyl]amino]methyl]-4,5,6,7-tetrahydro-3H-benzimid
azol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(5S,6R,7R)-2-amino-7-(2-am
ino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]m
ethyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4
-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-
5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(5S,6R,7R)-2-azanyl-7-(2-azanyl-1H-imidazol-5-yl)-6-[[
(4-bromanyl-1H-pyrrol-2-yl)carbonylamino]methyl]-4,5,6,7-tetrahydro-3H-benzimi
dazol-5-yl]methyl]-4-bromanyl-1H-pyrrole-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4
-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-
5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24Br2N10O2/c23-10-2-14(27-5-10)19(35)29-4-9-1
-13-18(34-22(26)32-13)17(16-8-31-21(25)33-16)12(9)7-30-20(36)15-3-11(24)6-28-1
5/h2-3,5-6,8-9,12,17,27-28H,1,4,7H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,3
4)/t9-,12-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DMMLTRAQSJWUHT-OGTWGDGJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "620.04300"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H24Br2N10O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "620.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(C(C2=C1NC(=N2)N)C3=CN=C(N3)N)CNC(=O)C4=CC(=CN4)Br)CN
C(=O)C5=CC(=CN5)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@@H]([C@H]([C@@H](C2=C1NC(=N2)N)C3=CN=C(N3)N)CNC(=O)C4
=CC(=CN4)Br)CNC(=O)C5=CC(=CN5)Br"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 199, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "618.04505"
}
},
count {
heavy-atom 36,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}