PC-Compounds ::= {
{
id {
id cid 54713096
},
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
},
element {
o,
o,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
13,
15,
42,
17,
6,
13,
36,
17,
18,
37,
7,
8,
23,
9,
24,
25,
10,
26,
27,
11,
28,
29,
12,
30,
31,
12,
32,
33,
34,
35,
14,
15,
17,
16,
18,
19,
20,
21,
38,
22,
39,
22,
40,
41
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 89564, 10, -4 },
{ 80554, 10, -4 },
{ 99119, 10, -4 },
{ 87885, 10, -4 },
{ 102773, 10, -4 },
{ 97773, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 7582, 10, -3 },
{ 85019, 10, -4 },
{ 92664, 10, -4 },
{ 77454, 10, -4 },
{ 7463, 10, -3 },
{ 99583, 10, -4 },
{ 10525, 10, -3 },
{ 9015, 10, -3 },
{ 82762, 10, -4 },
{ 107896, 10, -4 },
{ 107318, 10, -4 },
{ 103697, 10, -4 },
{ 9731, 10, -3 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 41291, 10, -4 }
},
y {
{ 14713, 10, -4 },
{ 14713, 10, -4 },
{ -15287, 10, -4 },
{ -287, 10, -4 },
{ -15287, 10, -4 },
{ 4713, 10, -4 },
{ -92, 10, -3 },
{ 14685, 10, -4 },
{ 2027, 10, -4 },
{ 21487, 10, -4 },
{ 11336, 10, -4 },
{ 19996, 10, -4 },
{ 4713, 10, -4 },
{ -287, 10, -4 },
{ 4713, 10, -4 },
{ -287, 10, -4 },
{ -10287, 10, -4 },
{ -10287, 10, -4 },
{ 506, 10, -3 },
{ -15634, 10, -4 },
{ -79, 10, -4 },
{ -10495, 10, -4 },
{ 761, 10, -3 },
{ -5137, 10, -4 },
{ -6289, 10, -4 },
{ 20054, 10, -4 },
{ 12858, 10, -4 },
{ -4155, 10, -4 },
{ 1103, 10, -4 },
{ 27258, 10, -4 },
{ 2498, 10, -3 },
{ 7844, 10, -4 },
{ 15553, 10, -4 },
{ 21824, 10, -4 },
{ 26179, 10, -4 },
{ -6487, 10, -4 },
{ -21487, 10, -4 },
{ 11259, 10, -4 },
{ -21833, 10, -4 },
{ 3042, 10, -4 },
{ -13616, 10, -4 },
{ 17813, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
14,
14,
15,
16,
16,
18,
19,
20,
21
},
aid2 {
17,
18,
15,
17,
16,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 478, 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 3
},
{
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 2
},
{
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 '00000371E07B30000000000000000000000000000000000000003040
00000600000000810000001E00100800000C2CC1980430C082C002008802255250008200002122
00088881086CC808262AC8D19184700866D601C8D90790C0200E00000000000200000000000000
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-cycloheptyl-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide"
},
{
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-cycloheptyl-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide"
},
{
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-cycloheptyl-4-hydroxy-2-oxo-1H-quinoline-3
-carboxamide"
},
{
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-cycloheptyl-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide"
},
{
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-cycloheptyl-4-oxidanyl-2-oxidanylidene-1H-quinoline-3-ca
rboxamide"
},
{
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-cycloheptyl-4-hydroxy-2-keto-1H-quinoline-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H20N2O3/c20-15-12-9-5-6-10-13(12)19-17(22)14(1
5)16(21)18-11-7-3-1-2-4-8-11/h5-6,9-11H,1-4,7-8H2,(H,18,21)(H2,19,20,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IVNABZUAENFULV-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 { 31, 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 "300.14739250"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H20N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCCC(CC1)NC(=O)C2=C(C3=CC=CC=C3NC2=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCCC(CC1)NC(=O)C2=C(C3=CC=CC=C3NC2=O)O"
},
{
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 { 784, 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 "300.14739250"
}
},
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 0,
covalent-unit 1,
tautomers -1
}
}
}