PC-Compounds ::= {
{
id {
id cid 67119590
},
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,
47,
48,
49,
50,
51
},
element {
o,
o,
n,
n,
c,
c,
c,
c,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
16,
16,
16,
17,
17,
18,
18,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
5,
9,
19,
8,
19,
40,
21,
29,
6,
10,
30,
17,
18,
8,
11,
12,
31,
32,
14,
15,
33,
34,
35,
14,
36,
15,
37,
19,
20,
22,
38,
39,
20,
21,
26,
24,
41,
25,
42,
43,
23,
23,
44,
45,
27,
46,
27,
47,
28,
48,
49,
29,
50,
51
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 10,
bottom 6,
below 30,
parity counterclockwise,
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,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 141523, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 141523, 10, -4 },
{ 2, 10, 0 },
{ 150583, 10, -4 },
{ 150583, 10, -4 },
{ 45981, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 109893, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 141451, 10, -4 },
{ 14631, 10, -4 },
{ 155941, 10, -4 },
{ 155941, 10, -4 }
},
y {
{ -75, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ -7847, 10, -4 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ 12847, 10, -4 },
{ -175, 10, -2 },
{ 7708, 10, -4 },
{ -2708, 10, -4 },
{ -87, 10, -2 },
{ 1725, 10, -3 },
{ 1725, 10, -3 },
{ 75, 10, -2 },
{ 137, 10, -2 },
{ 75, 10, -2 },
{ 187, 10, -2 },
{ -56, 10, -2 },
{ 106, 10, -2 },
{ -137, 10, -2 },
{ 13, 10, -2 },
{ -206, 10, -2 },
{ 37, 10, -2 },
{ 187, 10, -2 },
{ -56, 10, -2 },
{ -137, 10, -2 },
{ -287, 10, -2 },
{ -44, 10, -2 },
{ 19046, 10, -4 },
{ -206, 10, -2 },
{ 10829, 10, -4 },
{ -5829, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
6,
7,
7,
9,
9,
11,
12,
13,
13,
16,
16,
16,
17,
18,
21,
22,
24,
25,
26,
28
},
aid2 {
21,
29,
1,
17,
18,
11,
12,
14,
15,
14,
15,
20,
22,
20,
21,
26,
24,
25,
23,
23,
27,
27,
28,
29
}
}
}
}
}
},
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 { 511, 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 1
},
{
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 6
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
C1000000000000B1F400001E00100000000C1CE19E063EC6F2C81400A803357754008288203522
2008D8A13E6CD80C26F2C4B59B863928E4C611C8E98798D9E29E28000200000200005000040000
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-[[4-[(1S)-1-phenylethoxy]phenyl]methyl]quinoline-6-carbo
xamide"
},
{
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-[[4-[(1S)-1-phenylethoxy]phenyl]methyl]-6-quinolinecarbo
xamide"
},
{
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-[[4-[(1S)-1-phenylethoxy]phenyl]methyl]qui
noline-6-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-[[4-[(1S)-1-phenylethoxy]phenyl]methyl]quinoline-6-carbo
xamide"
},
{
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-[[4-[(1S)-1-phenylethoxy]phenyl]methyl]quinoline-6-carbo
xamide"
},
{
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-[4-[(1S)-1-phenylethoxy]benzyl]quinoline-6-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/C25H22N2O2/c1-18(20-6-3-2-4-7-20)29-23-12-9-19(10
-13-23)17-27-25(28)22-11-14-24-21(16-22)8-5-15-26-24/h2-16,18H,17H2,1H3,(H,27,
28)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BQADVIQIRVIXJF-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "382.168127949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H22N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.5"
},
{
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=C1)OC2=CC=C(C=C2)CNC(=O)C3=CC4=C(C=C3)N=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C1=CC=CC=C1)OC2=CC=C(C=C2)CNC(=O)C3=CC4=C(C=C3)N=C
C=C4"
},
{
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 { 512, 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 "382.168127949"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}