PC-Compounds ::= {
{
id {
id cid 11527495
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
element {
s,
o,
o,
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,
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,
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,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
27,
27,
28,
28,
28,
30,
31,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
44,
44,
45,
46,
46,
46
},
aid2 {
32,
38,
26,
27,
25,
29,
30,
16,
17,
19,
10,
30,
73,
22,
29,
79,
25,
28,
80,
14,
15,
25,
12,
13,
22,
47,
16,
48,
49,
17,
50,
51,
20,
52,
53,
21,
54,
55,
56,
57,
58,
59,
19,
23,
24,
60,
61,
62,
21,
63,
64,
65,
66,
67,
68,
26,
69,
70,
27,
71,
72,
74,
75,
76,
77,
29,
31,
78,
32,
33,
81,
82,
34,
35,
36,
37,
83,
39,
84,
40,
85,
38,
41,
42,
43,
86,
43,
87,
45,
88,
44,
89,
90,
45,
46,
91,
92,
93,
94
},
order {
single,
single,
single,
single,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 9,
top 29,
bottom 31,
below 78,
parity clockwise,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 169154, 10, -4 },
{ 73407, 10, -4 },
{ 90391, 10, -4 },
{ 76279, 10, -4 },
{ 139299, 10, -4 },
{ 76279, 10, -4 },
{ 103263, 10, -4 },
{ 8988, 10, -3 },
{ 86279, 10, -4 },
{ 119736, 10, -4 },
{ 126427, 10, -4 },
{ 122826, 10, -4 },
{ 86279, 10, -4 },
{ 9579, 10, -3 },
{ 136208, 10, -4 },
{ 132607, 10, -4 },
{ 155771, 10, -4 },
{ 14908, 10, -3 },
{ 9579, 10, -3 },
{ 101667, 10, -4 },
{ 109954, 10, -4 },
{ 152681, 10, -4 },
{ 165553, 10, -4 },
{ 83189, 10, -4 },
{ 159372, 10, -4 },
{ 172244, 10, -4 },
{ 8679, 10, -3 },
{ 93481, 10, -4 },
{ 71279, 10, -4 },
{ 77008, 10, -4 },
{ 61279, 10, -4 },
{ 73918, 10, -4 },
{ 55443, 10, -4 },
{ 64137, 10, -4 },
{ 8061, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 61047, 10, -4 },
{ 7752, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67738, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 11782, 10, -3 },
{ 128749, 10, -4 },
{ 121169, 10, -4 },
{ 116686, 10, -4 },
{ 122609, 10, -4 },
{ 80113, 10, -4 },
{ 8499, 10, -3 },
{ 101159, 10, -4 },
{ 93268, 10, -4 },
{ 142348, 10, -4 },
{ 136425, 10, -4 },
{ 130285, 10, -4 },
{ 137865, 10, -4 },
{ 149707, 10, -4 },
{ 146757, 10, -4 },
{ 154338, 10, -4 },
{ 93268, 10, -4 },
{ 101159, 10, -4 },
{ 106275, 10, -4 },
{ 106275, 10, -4 },
{ 112277, 10, -4 },
{ 104696, 10, -4 },
{ 148864, 10, -4 },
{ 147207, 10, -4 },
{ 16323, 10, -3 },
{ 170811, 10, -4 },
{ 73179, 10, -4 },
{ 161695, 10, -4 },
{ 154115, 10, -4 },
{ 176061, 10, -4 },
{ 177718, 10, -4 },
{ 82641, 10, -4 },
{ 105179, 10, -4 },
{ 95945, 10, -4 },
{ 70869, 10, -4 },
{ 76792, 10, -4 },
{ 57369, 10, -4 },
{ 59988, 10, -4 },
{ 86674, 10, -4 },
{ 54982, 10, -4 },
{ 81668, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 65822, 10, -4 },
{ 23291, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -35909, 10, -4 },
{ 34013, 10, -4 },
{ -7612, 10, -4 },
{ 24193, 10, -4 },
{ -36522, 10, -4 },
{ 13797, 10, -4 },
{ -19202, 10, -4 },
{ 12603, 10, -4 },
{ -226, 10, -3 },
{ -19202, 10, -4 },
{ 17956, 10, -4 },
{ 25387, 10, -4 },
{ 8445, 10, -4 },
{ -29202, 10, -4 },
{ -16111, 10, -4 },
{ 23308, 10, -4 },
{ 6366, 10, -4 },
{ 1915, 10, -3 },
{ 11718, 10, -4 },
{ -32292, 10, -4 },
{ -24202, 10, -4 },
{ 20035, 10, -4 },
{ 2866, 10, -3 },
{ 17071, 10, -4 },
{ -9691, 10, -4 },
{ 36092, 10, -4 },
{ 24502, 10, -4 },
{ 7251, 10, -4 },
{ 14682, 10, -4 },
{ -27862, 10, -4 },
{ 933, 10, -3 },
{ -27862, 10, -4 },
{ 18841, 10, -4 },
{ -19814, 10, -4 },
{ 2092, 10, -3 },
{ 26272, 10, -4 },
{ -22862, 10, -4 },
{ -32862, 10, -4 },
{ 3043, 10, -3 },
{ 35783, 10, -4 },
{ -17862, 10, -4 },
{ -37862, 10, -4 },
{ 37862, 10, -4 },
{ -32862, 10, -4 },
{ -22862, 10, -4 },
{ -37862, 10, -4 },
{ 23852, 10, -4 },
{ 31136, 10, -4 },
{ 28673, 10, -4 },
{ 7582, 10, -4 },
{ 2249, 10, -4 },
{ -28554, 10, -4 },
{ -35266, 10, -4 },
{ -13011, 10, -4 },
{ -10447, 10, -4 },
{ 24171, 10, -4 },
{ 29504, 10, -4 },
{ 617, 10, -4 },
{ 308, 10, -3 },
{ 20439, 10, -4 },
{ 597, 10, -3 },
{ 8433, 10, -4 },
{ -37956, 10, -4 },
{ -35392, 10, -4 },
{ -2835, 10, -3 },
{ -20053, 10, -4 },
{ 25783, 10, -4 },
{ 2332, 10, -3 },
{ 33546, 10, -4 },
{ 2575, 10, -3 },
{ 11322, 10, -4 },
{ 13785, 10, -4 },
{ -13832, 10, -4 },
{ 4184, 10, -3 },
{ 39377, 10, -4 },
{ 19616, 10, -4 },
{ 27413, 10, -4 },
{ 2644, 10, -4 },
{ 6707, 10, -4 },
{ -3549, 10, -4 },
{ 8467, 10, -4 },
{ 3134, 10, -4 },
{ -13921, 10, -4 },
{ 16312, 10, -4 },
{ 24983, 10, -4 },
{ 31719, 10, -4 },
{ 4039, 10, -3 },
{ -11662, 10, -4 },
{ -44062, 10, -4 },
{ 43758, 10, -4 },
{ -19762, 10, -4 },
{ -32492, 10, -4 },
{ -40962, 10, -4 },
{ -43231, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
28,
32,
33,
33,
34,
35,
36,
37,
37,
38,
39,
40,
41,
42,
44
},
aid2 {
32,
38,
9,
34,
35,
36,
37,
39,
40,
38,
41,
42,
43,
43,
45,
44,
45
}
}
}
}
}
},
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 { 102, 10, 1 }
},
{
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 6
},
{
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 3
},
{
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 11
},
{
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 '00000371F07FB8004000000000000000000000000001A20000003C68
8100000000004801F400001E04100000000DA8E1D8063201C3C004088C02215210008300802408
104888998804C8086032A09531962108649600A88987B888C08E40000080000400008000010000
080000000000000000'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 "N-[1-[[(1R)-1-benzyl-2-oxo-2-[[1-(tetrahydropyran-4-ylmeth
yl)-4-piperidyl]methylamino]ethyl]carbamoyl]cyclopentyl]-6-methyl-benzothiophe
ne-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6-methyl-N-[1-[[[(2R)-1-[[1-(4-oxanylmethyl)-4-piperidinyl
]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]cyclopentyl]-1-benzot
hiophene-2-carboxamide"
},
{
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 "6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)
piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1
-benzothiophene-2-carboxamide"
},
{
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 "6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl
]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophen
e-2-carboxamide"
},
{
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 "6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl
]methylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]cyclopentyl]-1-be
nzothiophene-2-carboxamide"
},
{
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 "N-[1-[[(1R)-1-benzyl-2-keto-2-[[1-(tetrahydropyran-4-ylmet
hyl)-4-piperidyl]methylamino]ethyl]carbamoyl]cyclopentyl]-6-methyl-benzothioph
ene-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35
(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(
18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H
2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YQYSVMKCMIUCHY-WJOKGBTCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "644.33962720"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H48N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "644.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)NC(CC4=CC=CC=C4)
C(=O)NCC5CCN(CC5)CC6CCOCC6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@H](CC4=CC=CC
=C4)C(=O)NCC5CCN(CC5)CC6CCOCC6"
},
{
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 { 128, 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 "644.33962720"
}
},
count {
heavy-atom 46,
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
}
}
}