PC-Compounds ::= {
{
id {
id cid 2103217
},
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
},
element {
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23
},
aid2 {
14,
14,
15,
37,
17,
23,
5,
6,
7,
8,
9,
10,
24,
25,
26,
27,
28,
29,
30,
31,
32,
12,
33,
13,
34,
12,
13,
14,
35,
36,
16,
18,
17,
19,
20,
21,
38,
22,
39,
21,
40,
41,
23,
42,
43
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
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,
37,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 5626, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 5626, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 65321, 10, -4 },
{ 65321, 10, -4 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 24631, 10, -4 },
{ 56188, 10, -4 },
{ 3866, 10, -3 },
{ 24631, 10, -4 },
{ 70678, 10, -4 },
{ 70678, 10, -4 }
},
y {
{ -12327, 10, -4 },
{ -12327, 10, -4 },
{ -42673, 10, -4 },
{ 32673, 10, -4 },
{ 22673, 10, -4 },
{ 42673, 10, -4 },
{ 32673, 10, -4 },
{ 32673, 10, -4 },
{ 17673, 10, -4 },
{ 17673, 10, -4 },
{ 2673, 10, -4 },
{ 7673, 10, -4 },
{ 7673, 10, -4 },
{ -7327, 10, -4 },
{ -22327, 10, -4 },
{ -27327, 10, -4 },
{ -37327, 10, -4 },
{ -27327, 10, -4 },
{ -2198, 10, -3 },
{ -42327, 10, -4 },
{ -37327, 10, -4 },
{ -27118, 10, -4 },
{ -37535, 10, -4 },
{ 42673, 10, -4 },
{ 48873, 10, -4 },
{ 42673, 10, -4 },
{ 38873, 10, -4 },
{ 32673, 10, -4 },
{ 26473, 10, -4 },
{ 26473, 10, -4 },
{ 32673, 10, -4 },
{ 38873, 10, -4 },
{ 20773, 10, -4 },
{ 20773, 10, -4 },
{ 4573, 10, -4 },
{ 4573, 10, -4 },
{ -9227, 10, -4 },
{ -24227, 10, -4 },
{ -1578, 10, -3 },
{ -48527, 10, -4 },
{ -40427, 10, -4 },
{ -23998, 10, -4 },
{ -40656, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
9,
10,
11,
11,
15,
15,
16,
16,
17,
18,
19,
20,
22
},
aid2 {
17,
23,
9,
10,
12,
13,
12,
13,
16,
18,
17,
19,
20,
21,
22,
21,
23
}
}
}
}
}
},
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 { 406, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
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 '00000371E07B20000000000000000000000000000000000000003C60
80000000000000B1F400001E00100000000E08C19E043EC0F2C81000A803357754008280203502
2008D8213864D80820F2C0D5D1842508609400C8C9871888C08FC0000000040200008000000008
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 "4-tert-butyl-N-(5-quinolyl)benzamide"
},
{
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 "4-tert-butyl-N-(5-quinolinyl)benzamide"
},
{
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 "4-tert-butyl-N-quinolin-5-ylbenzamide"
},
{
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 "4-tert-butyl-N-quinolin-5-ylbenzamide"
},
{
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 "4-tert-butyl-N-quinolin-5-yl-benzamide"
},
{
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 "4-tert-butyl-N-(5-quinolyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H20N2O/c1-20(2,3)15-11-9-14(10-12-15)19(23)22-
18-8-4-7-17-16(18)6-5-13-21-17/h4-13H,1-3H3,(H,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RHSGOMCGIGMUBD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 47, 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 "304.157563266"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H20N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "304.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C=CC=N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C=CC=N3"
},
{
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 { 42, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "304.157563266"
}
},
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
}
}
}