PC-Compounds ::= {
{
id {
id cid 44202860
},
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
},
element {
o,
o,
o,
o,
o,
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,
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,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
13,
19,
14,
22,
23,
71,
35,
36,
15,
17,
22,
14,
20,
54,
16,
25,
28,
10,
11,
14,
42,
11,
43,
44,
45,
46,
13,
15,
18,
47,
16,
48,
49,
50,
51,
52,
23,
24,
53,
55,
56,
57,
20,
21,
26,
22,
27,
58,
59,
60,
61,
62,
30,
63,
64,
29,
65,
29,
66,
67,
68,
69,
70,
31,
32,
33,
72,
34,
73,
35,
74,
35,
75,
37,
38,
39,
76,
40,
77,
41,
78,
41,
79,
80
},
order {
single,
single,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 18,
bottom 15,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 16,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 23,
bottom 24,
below 53,
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
},
conformers {
{
x {
{ 55208, 10, -4 },
{ 50327, 10, -4 },
{ 22904, 10, -4 },
{ 25176, 10, -4 },
{ 104035, 10, -4 },
{ 3673, 10, -3 },
{ 5677, 10, -3 },
{ 74035, 10, -4 },
{ 67472, 10, -4 },
{ 73651, 10, -4 },
{ 77371, 10, -4 },
{ 55208, 10, -4 },
{ 59035, 10, -4 },
{ 5819, 10, -3 },
{ 45969, 10, -4 },
{ 69035, 10, -4 },
{ 29659, 10, -4 },
{ 62279, 10, -4 },
{ 45969, 10, -4 },
{ 47488, 10, -4 },
{ 3673, 10, -3 },
{ 32904, 10, -4 },
{ 32247, 10, -4 },
{ 2, 10, 0 },
{ 84035, 10, -4 },
{ 39273, 10, -4 },
{ 2837, 10, -3 },
{ 69035, 10, -4 },
{ 2965, 10, -3 },
{ 89035, 10, -4 },
{ 84035, 10, -4 },
{ 99035, 10, -4 },
{ 89035, 10, -4 },
{ 104035, 10, -4 },
{ 99035, 10, -4 },
{ 114035, 10, -4 },
{ 119035, 10, -4 },
{ 119035, 10, -4 },
{ 129035, 10, -4 },
{ 129035, 10, -4 },
{ 134035, 10, -4 },
{ 63755, 10, -4 },
{ 69516, 10, -4 },
{ 78919, 10, -4 },
{ 83439, 10, -4 },
{ 7757, 10, -3 },
{ 53998, 10, -4 },
{ 62479, 10, -4 },
{ 49743, 10, -4 },
{ 42195, 10, -4 },
{ 67958, 10, -4 },
{ 74861, 10, -4 },
{ 28055, 10, -4 },
{ 61645, 10, -4 },
{ 66663, 10, -4 },
{ 66663, 10, -4 },
{ 57895, 10, -4 },
{ 37867, 10, -4 },
{ 35804, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 82958, 10, -4 },
{ 89861, 10, -4 },
{ 40106, 10, -4 },
{ 2267, 10, -3 },
{ 74404, 10, -4 },
{ 65935, 10, -4 },
{ 63665, 10, -4 },
{ 24716, 10, -4 },
{ 26781, 10, -4 },
{ 77835, 10, -4 },
{ 102135, 10, -4 },
{ 85935, 10, -4 },
{ 110235, 10, -4 },
{ 115935, 10, -4 },
{ 115935, 10, -4 },
{ 132135, 10, -4 },
{ 132135, 10, -4 },
{ 140235, 10, -4 }
},
y {
{ -10934, 10, -4 },
{ -44863, 10, -4 },
{ -1695, 10, -4 },
{ 31345, 10, -4 },
{ 41606, 10, -4 },
{ 7544, 10, -4 },
{ -28785, 10, -4 },
{ 6965, 10, -4 },
{ -42404, 10, -4 },
{ -50266, 10, -4 },
{ -40984, 10, -4 },
{ 7544, 10, -4 },
{ -1695, 10, -4 },
{ -38684, 10, -4 },
{ 11371, 10, -4 },
{ -1695, 10, -4 },
{ 14615, 10, -4 },
{ 14615, 10, -4 },
{ -14761, 10, -4 },
{ -25066, 10, -4 },
{ -10934, 10, -4 },
{ -1695, 10, -4 },
{ 24274, 10, -4 },
{ 12027, 10, -4 },
{ 6965, 10, -4 },
{ -3147, 10, -3 },
{ -17147, 10, -4 },
{ 15626, 10, -4 },
{ -27484, 10, -4 },
{ 15626, 10, -4 },
{ 24286, 10, -4 },
{ 15626, 10, -4 },
{ 32946, 10, -4 },
{ 24286, 10, -4 },
{ 32946, 10, -4 },
{ 41606, 10, -4 },
{ 50266, 10, -4 },
{ 32946, 10, -4 },
{ 50266, 10, -4 },
{ 32946, 10, -4 },
{ 41606, 10, -4 },
{ -47366, 10, -4 },
{ -54886, 10, -4 },
{ -53537, 10, -4 },
{ -42256, 10, -4 },
{ -34787, 10, -4 },
{ 13625, 10, -4 },
{ -685, 10, -3 },
{ 16289, 10, -4 },
{ 16289, 10, -4 },
{ -7801, 10, -4 },
{ -3816, 10, -4 },
{ 8626, 10, -4 },
{ -24954, 10, -4 },
{ 10231, 10, -4 },
{ 18999, 10, -4 },
{ 18999, 10, -4 },
{ 21654, 10, -4 },
{ 29353, 10, -4 },
{ 18015, 10, -4 },
{ 10422, 10, -4 },
{ 6038, 10, -4 },
{ 859, 10, -4 },
{ 4845, 10, -4 },
{ -37614, 10, -4 },
{ -14708, 10, -4 },
{ 18726, 10, -4 },
{ 20995, 10, -4 },
{ 12526, 10, -4 },
{ -31239, 10, -4 },
{ 37334, 10, -4 },
{ 24286, 10, -4 },
{ 10256, 10, -4 },
{ 38315, 10, -4 },
{ 24286, 10, -4 },
{ 55636, 10, -4 },
{ 27577, 10, -4 },
{ 55636, 10, -4 },
{ 27577, 10, -4 },
{ 41606, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
17,
19,
19,
20,
21,
26,
27,
30,
30,
31,
32,
33,
34,
36,
36,
37,
38,
39,
40
},
aid2 {
18,
16,
24,
20,
21,
26,
27,
29,
29,
31,
32,
33,
34,
35,
35,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 854, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 10
},
{
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 '00000371F07F38000000000000000000000018000000000000003060
C0000000160000015000001E00100800000D3CE1980632C683C006008802255250008208002522
000888010F6CC80E3636C4B59B877968E6F611D8E9879CD8228E20000040000810004000008000
102000000000000000'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-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[
methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxa
zocin-10-yl]cyclopropanecarboxamide"
},
{
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-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[meth
yl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazoci
n-10-yl]cyclopropanecarboxamide"
},
{
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-[(2S,3S)-5-[(2R)-1-hydroxypr
opan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,
4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide"
},
{
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-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[meth
yl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazoci
n-10-yl]cyclopropanecarboxamide"
},
{
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-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]am
ino]methyl]-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-
benzoxazocin-10-yl]cyclopropanecarboxamide"
},
{
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-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-meth
yl-2-[[methyl-(4-phenoxybenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-1
0-yl]cyclopropanecarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H39N3O5/c1-22-18-36(23(2)21-37)33(39)28-10-7-1
1-29(34-32(38)25-14-15-25)31(28)41-30(22)20-35(3)19-24-12-16-27(17-13-24)40-26
-8-5-4-6-9-26/h4-13,16-17,22-23,25,30,37H,14-15,18-21H2,1-3H3,(H,34,38)/t22-,2
3+,30+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GHLGUBAWDNIZDR-DDFCPOBKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "557.28897135"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H39N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "557.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)OC1CN(C)CC4=CC=C(C=C4
)OC5=CC=CC=C5)C(C)CO"
},
{
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]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=
CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO"
},
{
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 { 913, 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 "557.28897135"
}
},
count {
heavy-atom 41,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}