PC-Compounds ::= {
{
id {
id cid 49790645
},
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 {
cl,
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,
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,
6,
6,
6,
7,
7,
7,
8,
8,
10,
10,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26
},
aid2 {
23,
6,
9,
11,
11,
15,
16,
9,
14,
7,
11,
27,
8,
28,
29,
9,
10,
12,
13,
17,
18,
14,
30,
31,
19,
20,
32,
33,
34,
21,
35,
22,
36,
24,
37,
25,
38,
23,
39,
23,
40,
26,
41,
26,
42,
43
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 7,
bottom 11,
below 27,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 52619, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 55436, 10, -4 },
{ 52156, 10, -4 },
{ 44272, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 57249, 10, -4 },
{ 59519, 10, -4 },
{ 67988, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 103819, 10, -4 }
},
y {
{ 3366, 10, -3 },
{ -24387, 10, -4 },
{ -7679, 10, -4 },
{ -25, 10, -1 },
{ -2634, 10, -3 },
{ -1634, 10, -3 },
{ -8292, 10, -4 },
{ -1134, 10, -3 },
{ -2134, 10, -3 },
{ -634, 10, -3 },
{ -1634, 10, -3 },
{ 366, 10, -3 },
{ -1134, 10, -3 },
{ -2134, 10, -3 },
{ -25, 10, -1 },
{ -3366, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ -3366, 10, -3 },
{ -1634, 10, -3 },
{ 1866, 10, -3 },
{ 1866, 10, -3 },
{ 2366, 10, -3 },
{ -3366, 10, -3 },
{ -1634, 10, -3 },
{ -25, 10, -1 },
{ -21863, 10, -4 },
{ -52, 10, -2 },
{ -2623, 10, -4 },
{ -824, 10, -3 },
{ -2444, 10, -3 },
{ -3056, 10, -3 },
{ -3903, 10, -3 },
{ -3676, 10, -3 },
{ 556, 10, -3 },
{ 556, 10, -3 },
{ -3903, 10, -3 },
{ -1097, 10, -3 },
{ 2176, 10, -3 },
{ 2176, 10, -3 },
{ -3903, 10, -3 },
{ -1097, 10, -3 },
{ -25, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
8,
8,
10,
12,
12,
13,
15,
15,
17,
18,
19,
20,
21,
22,
24,
25
},
aid2 {
9,
14,
11,
9,
10,
13,
17,
18,
14,
19,
20,
21,
22,
24,
25,
23,
23,
26,
26
}
}
}
}
}
},
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 { 488, 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 0
},
{
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 '00000371E07B30000400000000000000000000000001200000003C60
8000000000005801D000001E02000000000C1EE19A263EC493081400A802357754028288203127
2008D8217C6E980E2672C5B39F8F3828E4C611D8E807B8DDF28E84000000000000000800000000
000000000000000000'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 "4-(4-chlorophenyl)-N-methyl-N-phenyl-2,3-dihydrofuro[2,3-b
]pyridine-2-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 "4-(4-chlorophenyl)-N-methyl-N-phenyl-2,3-dihydrofuro[2,3-b
]pyridine-2-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 "4-(4-chlorophenyl)-N-methyl-N-phenyl-2,3-dih
ydrofuro[2,3-b]pyridine-2-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 "4-(4-chlorophenyl)-N-methyl-N-phenyl-2,3-dihydrofuro[2,3-b
]pyridine-2-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 "4-(4-chlorophenyl)-N-methyl-N-phenyl-2,3-dihydrofuro[2,3-b
]pyridine-2-carboxamide"
},
{
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 "4-(4-chlorophenyl)-N-methyl-N-phenyl-2,3-dihydrofuro[2,3-b
]pyridine-2-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/C21H17ClN2O2/c1-24(16-5-3-2-4-6-16)21(25)19-13-18
-17(11-12-23-20(18)26-19)14-7-9-15(22)10-8-14/h2-12,19H,13H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZGCPXPLSQLKLNK-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 { 46, 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 "364.0978555"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H17ClN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1=CC=CC=C1)C(=O)C2CC3=C(C=CN=C3O2)C4=CC=C(C=C4)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1=CC=CC=C1)C(=O)C2CC3=C(C=CN=C3O2)C4=CC=C(C=C4)Cl"
},
{
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 { 424, 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 "364.0978555"
}
},
count {
heavy-atom 26,
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
}
}
}