PC-Compounds ::= {
{
id {
id cid 56300532
},
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,
f,
f,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22
},
aid2 {
23,
21,
22,
15,
9,
10,
26,
15,
18,
34,
8,
9,
11,
10,
12,
13,
14,
15,
24,
25,
16,
27,
28,
29,
30,
17,
31,
17,
32,
33,
19,
20,
22,
35,
21,
36,
23,
23
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double
}
},
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 {
{ 101921, 10, -4 },
{ 95708, 10, -4 },
{ 88564, 10, -4 },
{ 66353, 10, -4 },
{ 46783, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 59674, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72566, 10, -4 },
{ 75673, 10, -4 },
{ 79244, 10, -4 },
{ 8903, 10, -3 },
{ 85458, 10, -4 },
{ 92136, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 5864, 10, -3 },
{ 71532, 10, -4 },
{ 77318, 10, -4 }
},
y {
{ 18212, 10, -4 },
{ -799, 10, -4 },
{ 33098, 10, -4 },
{ -6985, 10, -4 },
{ -27204, 10, -4 },
{ 9963, 10, -4 },
{ -1111, 10, -3 },
{ -14157, 10, -4 },
{ -19157, 10, -4 },
{ -24157, 10, -4 },
{ -1605, 10, -4 },
{ -9157, 10, -4 },
{ -19157, 10, -4 },
{ -29157, 10, -4 },
{ 458, 10, -4 },
{ -14157, 10, -4 },
{ -24157, 10, -4 },
{ 12025, 10, -4 },
{ 2153, 10, -3 },
{ 4582, 10, -4 },
{ 6644, 10, -4 },
{ 23592, 10, -4 },
{ 16149, 10, -4 },
{ 4592, 10, -4 },
{ -731, 10, -4 },
{ -33098, 10, -4 },
{ -2957, 10, -4 },
{ -25357, 10, -4 },
{ -19157, 10, -4 },
{ -12957, 10, -4 },
{ -35357, 10, -4 },
{ -11057, 10, -4 },
{ -27257, 10, -4 },
{ 14578, 10, -4 },
{ 26145, 10, -4 },
{ -1311, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
10,
12,
14,
16,
18,
18,
19,
20,
21,
22
},
aid2 {
9,
10,
8,
9,
10,
12,
14,
16,
17,
17,
19,
20,
22,
21,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 427, 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 3
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371C07B21800002000000000000000000000001600000003060
0000000000005801F400001F00300000000C08839E0832C0F2C99000A803257254008280202102
200899213064980820F2C09591842008609400C8C8071C89C09E80000000000200000000000000
040000000000000000'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-(3,5-difluoro-4-iodo-phenyl)-2-(2-methyl-1H-indol-3-yl)a
cetamide"
},
{
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-(3,5-difluoro-4-iodophenyl)-2-(2-methyl-1H-indol-3-yl)ac
etamide"
},
{
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-(3,5-difluoro-4-iodophenyl)-2-(2-methyl-1H
-indol-3-yl)acetamide"
},
{
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-(3,5-difluoro-4-iodophenyl)-2-(2-methyl-1H-indol-3-yl)ac
etamide"
},
{
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-[3,5-bis(fluoranyl)-4-iodanyl-phenyl]-2-(2-methyl-1H-ind
ol-3-yl)ethanamide"
},
{
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-(3,5-difluoro-4-iodo-phenyl)-2-(2-methyl-1H-indol-3-yl)a
cetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H13F2IN2O/c1-9-12(11-4-2-3-5-15(11)21-9)8-16(2
3)22-10-6-13(18)17(20)14(19)7-10/h2-7,21H,8H2,1H3,(H,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LNEWVCJDWRUYOY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "426.00407"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H13F2IN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "426.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC(=C(C(=C3)F)I)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC(=C(C(=C3)F)I)F"
},
{
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 { 449, 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 "426.00407"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}