PC-Compounds ::= {
{
id {
id cid 44475984
},
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 {
i,
o,
n,
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,
h,
h,
h,
h,
h
},
isotope {
{
aid 1,
value 125
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
21
},
aid2 {
19,
13,
7,
8,
9,
10,
13,
36,
14,
15,
16,
17,
10,
22,
23,
11,
24,
25,
12,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
14,
17,
16,
18,
19,
37,
20,
38,
21,
21,
39,
40
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
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 {
{ 29176, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 103297, 10, -4 },
{ 111267, 10, -4 },
{ 96501, 10, -4 },
{ 92516, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 119042, 10, -4 },
{ 121312, 10, -4 },
{ 112842, 10, -4 },
{ 110382, 10, -4 },
{ 112651, 10, -4 },
{ 104182, 10, -4 },
{ 72641, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -22673, 10, -4 },
{ 17673, 10, -4 },
{ 7673, 10, -4 },
{ 2673, 10, -4 },
{ 7673, 10, -4 },
{ -12327, 10, -4 },
{ 2673, 10, -4 },
{ 2673, 10, -4 },
{ 17673, 10, -4 },
{ 7673, 10, -4 },
{ 7673, 10, -4 },
{ 22673, 10, -4 },
{ 7673, 10, -4 },
{ 2673, 10, -4 },
{ 2673, 10, -4 },
{ -7327, 10, -4 },
{ -7327, 10, -4 },
{ 802, 10, -3 },
{ -12674, 10, -4 },
{ 2881, 10, -4 },
{ -7535, 10, -4 },
{ -2076, 10, -4 },
{ -2076, 10, -4 },
{ -2076, 10, -4 },
{ -2076, 10, -4 },
{ 23499, 10, -4 },
{ 16596, 10, -4 },
{ 12422, 10, -4 },
{ 12422, 10, -4 },
{ 2304, 10, -4 },
{ 10773, 10, -4 },
{ 13042, 10, -4 },
{ 17304, 10, -4 },
{ 25773, 10, -4 },
{ 28042, 10, -4 },
{ -3527, 10, -4 },
{ -10427, 10, -4 },
{ 14219, 10, -4 },
{ 6002, 10, -4 },
{ -10656, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
14,
15,
15,
16,
18,
19,
20
},
aid2 {
14,
15,
16,
17,
17,
16,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 338, 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 4
},
{
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 1
},
{
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 6
},
{
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 '00000371E073A0000002000000000000000000000000000000003C40
00000000000000B1F000001E00300000000808C396043EC0B3C81000A801357754008280243712
2008D8A1B874D80860EAC0D1B1942088609600C8C8C71000000000000000000000200000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(diethylamino)ethyl]-5-(125I)iodanyl-quinoxaline-2-ca
rboxamide"
},
{
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 "N-[2-(diethylamino)ethyl]-5-(125I)iodanyl-2-quinoxalinecar
boxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(diethylamino)ethyl]-5-(125I)iodany
lquinoxaline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(diethylamino)ethyl]-5-(125I)iodanylquinoxaline-2-car
boxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(diethylamino)ethyl]-5-(125I)iodanyl-quinoxaline-2-ca
rboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(diethylamino)ethyl]-5-(125I)iodanyl-quinoxaline-2-ca
rboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H19IN4O/c1-3-20(4-2)9-8-17-15(21)13-10-18-14-1
1(16)6-5-7-12(14)19-13/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,21)/i16-2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JWFYUHUWKLUCLR-RFLHHMENSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 22, 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 "396.06052"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H19IN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "396.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)CCNC(=O)C1=CN=C2C(=N1)C=CC=C2I"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)CCNC(=O)C1=CN=C2C(=N1)C=CC=C2[125I]"
},
{
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 { 581, 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 "396.06052"
}
},
count {
heavy-atom 21,
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
}
}
}