PC-Compounds ::= {
{
id {
id cid 45269895
},
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
},
element {
cl,
cl,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24
},
aid2 {
20,
21,
8,
6,
8,
26,
14,
19,
41,
10,
11,
12,
8,
9,
13,
25,
14,
15,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
16,
17,
39,
18,
40,
18,
42,
43,
20,
21,
22,
23,
24,
44,
24,
45,
46
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 13,
below 25,
parity any,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 6001, 10, -3 },
{ 3732, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 66592, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 }
},
y {
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -134, 10, -3 },
{ -1866, 10, -3 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -19, 10, -2 },
{ 12, 10, -2 },
{ -9631, 10, -4 },
{ -181, 10, -2 },
{ -20369, 10, -4 },
{ 176, 10, -3 },
{ 403, 10, -3 },
{ -444, 10, -3 },
{ -2176, 10, -3 },
{ -2403, 10, -3 },
{ -1556, 10, -3 },
{ 5, 10, -1 },
{ 112, 10, -2 },
{ 5, 10, -1 },
{ -231, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -312, 10, -2 },
{ -231, 10, -2 },
{ 312, 10, -2 },
{ 69, 10, -2 },
{ 231, 10, -2 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
9,
9,
14,
15,
16,
17,
19,
19,
20,
21,
22,
23
},
aid2 {
13,
14,
15,
16,
17,
18,
18,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 414, 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 2
},
{
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 5
},
{
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 '00000371E07B20000600000000000000000000000000000000003060
00000000000000014000001E02100000000D8A81982032C082C000008802255250008200002107
00088801006688082072C19791C42008609400C8C8071C88C08E80000000008200100000000001
040020000000000000'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-tert-butyl-2-[2-(2,6-dichloroanilino)phenyl]propanamide"
},
{
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-tert-butyl-2-[2-(2,6-dichloroanilino)phenyl]propanamide"
},
{
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-tert-butyl-2-[2-(2,6-dichloroanilino)pheny
l]propanamide"
},
{
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-tert-butyl-2-[2-(2,6-dichloroanilino)phenyl]propanamide"
},
{
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 "2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]-N-tert-butyl
-propanamide"
},
{
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-tert-butyl-2-[2-(2,6-dichloroanilino)phenyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H22Cl2N2O/c1-12(18(24)23-19(2,3)4)13-8-5-6-11-
16(13)22-17-14(20)9-7-10-15(17)21/h5-12,22H,1-4H3,(H,23,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YUOKWIGKXGRGFG-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 { 55, 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 "364.1109187"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H22Cl2N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NC(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NC(C)(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 411, 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 "364.1109187"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}