PC-Compounds ::= {
{
id {
id cid 70306189
},
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,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
element {
o,
o,
n,
n,
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,
c,
h,
h,
h,
h,
h,
h,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
16,
23,
25,
7,
12,
41,
9,
16,
44,
6,
24,
28,
26,
8,
9,
33,
10,
34,
35,
13,
36,
11,
37,
38,
12,
39,
40,
42,
43,
14,
15,
17,
45,
18,
46,
20,
19,
21,
19,
47,
48,
22,
23,
24,
26,
25,
27,
49,
50,
29,
51,
30,
52,
32,
53,
54,
31,
55,
31,
56,
57,
58,
59,
60
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 9,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 13,
bottom 7,
below 36,
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,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 43211, 10, -4 },
{ 46783, 10, -4 },
{ 79244, 10, -4 },
{ 59674, 10, -4 },
{ 55665, 10, -4 },
{ 65171, 10, -4 },
{ 72566, 10, -4 },
{ 75673, 10, -4 },
{ 62781, 10, -4 },
{ 85458, 10, -4 },
{ 92136, 10, -4 },
{ 8903, 10, -3 },
{ 56103, 10, -4 },
{ 59209, 10, -4 },
{ 46318, 10, -4 },
{ 49889, 10, -4 },
{ 52531, 10, -4 },
{ 39639, 10, -4 },
{ 42746, 10, -4 },
{ 46783, 10, -4 },
{ 55637, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 49774, 10, -4 },
{ 3732, 10, -3 },
{ 65153, 10, -4 },
{ 2866, 10, -3 },
{ 52592, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 59296, 10, -4 },
{ 69925, 10, -4 },
{ 75467, 10, -4 },
{ 69534, 10, -4 },
{ 56714, 10, -4 },
{ 90721, 10, -4 },
{ 83145, 10, -4 },
{ 97605, 10, -4 },
{ 95962, 10, -4 },
{ 77318, 10, -4 },
{ 89235, 10, -4 },
{ 95168, 10, -4 },
{ 63815, 10, -4 },
{ 65276, 10, -4 },
{ 44391, 10, -4 },
{ 33572, 10, -4 },
{ 38605, 10, -4 },
{ 58819, 10, -4 },
{ 43574, 10, -4 },
{ 70163, 10, -4 },
{ 2866, 10, -3 },
{ 48783, 10, -4 },
{ 47112, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 63896, 10, -4 },
{ 63452, 10, -4 },
{ 54696, 10, -4 }
},
y {
{ -18071, 10, -4 },
{ -51114, 10, -4 },
{ -19327, 10, -4 },
{ -23452, 10, -4 },
{ 3613, 10, -3 },
{ 33024, 10, -4 },
{ -11884, 10, -4 },
{ -2379, 10, -4 },
{ -13946, 10, -4 },
{ -317, 10, -4 },
{ -776, 10, -3 },
{ -17265, 10, -4 },
{ -6503, 10, -4 },
{ 3002, 10, -4 },
{ -8565, 10, -4 },
{ -25514, 10, -4 },
{ 10445, 10, -4 },
{ -1122, 10, -4 },
{ 8383, 10, -4 },
{ -35019, 10, -4 },
{ 1995, 10, -3 },
{ -38066, 10, -4 },
{ -43066, 10, -4 },
{ 2805, 10, -3 },
{ -48066, 10, -4 },
{ 23024, 10, -4 },
{ -33066, 10, -4 },
{ 45646, 10, -4 },
{ -53066, 10, -4 },
{ -38066, 10, -4 },
{ -48066, 10, -4 },
{ 53066, 10, -4 },
{ -19964, 10, -4 },
{ 3818, 10, -4 },
{ -1505, 10, -4 },
{ -15225, 10, -4 },
{ 296, 10, -3 },
{ 5436, 10, -4 },
{ -1068, 10, -3 },
{ -2881, 10, -4 },
{ -2522, 10, -3 },
{ -23462, 10, -4 },
{ -18138, 10, -4 },
{ -28066, 10, -4 },
{ 428, 10, -3 },
{ -14459, 10, -4 },
{ -2401, 10, -4 },
{ 12997, 10, -4 },
{ -43066, 10, -4 },
{ 28061, 10, -4 },
{ 19371, 10, -4 },
{ -26866, 10, -4 },
{ 50539, 10, -4 },
{ 42745, 10, -4 },
{ -59266, 10, -4 },
{ -34966, 10, -4 },
{ -51166, 10, -4 },
{ 4891, 10, -3 },
{ 57666, 10, -4 },
{ 57223, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
6,
7,
9,
13,
13,
14,
15,
17,
18,
20,
20,
21,
21,
22,
22,
25,
27,
29,
30
},
aid2 {
23,
25,
6,
24,
26,
33,
4,
14,
15,
17,
18,
19,
19,
22,
23,
24,
26,
25,
27,
29,
30,
31,
31
}
}
}
}
}
},
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 { 631, 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 4
},
{
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 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 '00000371E07BB0000000000000000000000000000001624000003C60
8000000000004801FC00001E00180000000C2CE19A063E86D2C80440AA02B977D400920C0035A0
0018D8A12E4CD80C66BECCF55B96BD68E6FE11C8E987BFC8E08E80000200000800000000040000
100000000000000000'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-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-2-piperidyl]m
ethyl]benzofuran-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-[(S)-[3-(1-ethyl-4-pyrazolyl)phenyl]-[(2S)-2-piperidinyl
]methyl]-3-benzofurancarboxamide"
},
{
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-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-piperidin-2-yl]methyl]-1-benzofuran-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-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-piperidin-2-y
l]methyl]-1-benzofuran-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-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-piperidin-2-y
l]methyl]-1-benzofuran-3-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 "N-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-2-piperidyl]m
ethyl]benzofuran-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/C26H28N4O2/c1-2-30-16-20(15-28-30)18-8-7-9-19(14-
18)25(23-11-5-6-13-27-23)29-26(31)22-17-32-24-12-4-3-10-21(22)24/h3-4,7-10,12,
14-17,23,25,27H,2,5-6,11,13H2,1H3,(H,29,31)/t23-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HNLDDTFSELTRJB-ZCYQVOJMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "428.22122615"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C=C(C=N1)C2=CC(=CC=C2)C(C3CCCCN3)NC(=O)C4=COC5=CC=CC=C
54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C=C(C=N1)C2=CC(=CC=C2)[C@@H]([C@@H]3CCCCN3)NC(=O)C4=CO
C5=CC=CC=C54"
},
{
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 { 721, 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 "428.22122615"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}