PC-Compounds ::= {
{
id {
id cid 65959
},
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
},
element {
i,
o,
o,
o,
n,
n,
n,
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
},
isotope {
{
aid 1,
value 123
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
14,
15,
15,
16,
16,
16,
17,
18,
18,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
17,
13,
19,
21,
19,
8,
10,
14,
9,
13,
16,
12,
14,
9,
12,
23,
24,
11,
15,
13,
17,
19,
25,
18,
26,
27,
28,
29,
20,
20,
30,
31,
22,
32,
33,
34,
35,
36
},
order {
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 25578, 10, -4 },
{ 39491, 10, -4 },
{ 80706, 10, -4 },
{ 78411, 10, -4 },
{ 4883, 10, -3 },
{ 5383, 10, -3 },
{ 59972, 10, -4 },
{ 5784, 10, -3 },
{ 60065, 10, -4 },
{ 3982, 10, -3 },
{ 37595, 10, -4 },
{ 64691, 10, -4 },
{ 4383, 10, -3 },
{ 5019, 10, -3 },
{ 32295, 10, -4 },
{ 58169, 10, -4 },
{ 2769, 10, -3 },
{ 22318, 10, -4 },
{ 74602, 10, -4 },
{ 2, 10, 0 },
{ 90618, 10, -4 },
{ 96721, 10, -4 },
{ 65651, 10, -4 },
{ 6393, 10, -3 },
{ 45716, 10, -4 },
{ 33744, 10, -4 },
{ 63755, 10, -4 },
{ 60859, 10, -4 },
{ 52583, 10, -4 },
{ 17789, 10, -4 },
{ 14082, 10, -4 },
{ 96112, 10, -4 },
{ 88742, 10, -4 },
{ 9181, 10, -3 },
{ 100506, 10, -4 },
{ 101633, 10, -4 }
},
y {
{ 19656, 10, -4 },
{ 23486, 10, -4 },
{ -1689, 10, -3 },
{ 278, 10, -4 },
{ -743, 10, -3 },
{ 14477, 10, -4 },
{ -19044, 10, -4 },
{ -3091, 10, -4 },
{ 6658, 10, -4 },
{ -3091, 10, -4 },
{ 6658, 10, -4 },
{ -10294, 10, -4 },
{ 14477, 10, -4 },
{ -17277, 10, -4 },
{ -10293, 10, -4 },
{ 23486, 10, -4 },
{ 9882, 10, -4 },
{ -7299, 10, -4 },
{ -8969, 10, -4 },
{ 2856, 10, -4 },
{ -15565, 10, -4 },
{ -23486, 10, -4 },
{ 3968, 10, -4 },
{ 11506, 10, -4 },
{ -2157, 10, -3 },
{ -16321, 10, -4 },
{ 20796, 10, -4 },
{ 29072, 10, -4 },
{ 26176, 10, -4 },
{ -11534, 10, -4 },
{ 4706, 10, -4 },
{ -12691, 10, -4 },
{ -9656, 10, -4 },
{ -2727, 10, -3 },
{ -28397, 10, -4 },
{ -19702, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
10,
10,
11,
15,
17,
18
},
aid2 {
8,
14,
12,
14,
12,
11,
15,
17,
18,
20,
20
}
}
}
}
}
},
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 { 461, 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 0
},
{
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 3
},
{
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 '00000371C07330000002000000000000000000000001600000003000
00000580000000B1C000001E00200000000C08E39E0637D8970C1400A80325F37C0482802D3712
A009D801B87CC88A6E7AC0FDB99731886E8602D8E9673C88008E00000000000200000000000000
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 "ethyl
7-(123I)iodanyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxy
late"
},
{
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 "7-(123I)iodanyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzo
diazepine-3-carboxylic acid ethyl ester"
},
{
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 "ethyl
7-(123I)iodanyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzod
iazepine-3-carboxylate"
},
{
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 "ethyl
7-(123I)iodanyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxy
late"
},
{
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 "ethyl
7-(123I)iodanyl-5-methyl-6-oxidanylidene-4H-imidazo[1,5-a][1,4]benzodiazepine
-3-carboxylate"
},
{
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 "7-(123I)iodanyl-6-keto-5-methyl-4H-imidazo[1,5-a][1,4]benz
odiazepine-3-carboxylic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9
(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3/i16-4"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FRIZVHMAECRUBR-KIWWSDKQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "407.00911"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H14IN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "407.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3I)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3[123I])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 { 644, 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 "407.00911"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 1,
covalent-unit 1,
tautomers -1
}
}
}