PC-Compounds ::= {
{
id {
id cid 44201997
},
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
},
element {
f,
o,
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,
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,
2,
2,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45
},
aid2 {
46,
12,
18,
17,
20,
70,
33,
35,
34,
13,
15,
17,
14,
22,
23,
27,
34,
73,
34,
36,
76,
12,
13,
16,
47,
14,
48,
49,
50,
51,
52,
20,
21,
53,
54,
55,
56,
19,
19,
25,
24,
57,
58,
59,
60,
61,
26,
62,
63,
64,
65,
66,
27,
67,
28,
68,
29,
30,
28,
69,
31,
71,
32,
72,
33,
74,
33,
75,
37,
38,
39,
40,
41,
77,
42,
78,
43,
79,
44,
80,
45,
81,
45,
82,
46,
83,
46,
84,
85
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 16,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 14,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 7,
top 21,
bottom 20,
below 53,
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,
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
},
conformers {
{
x {
{ 7192, 10, -3 },
{ 102413, 10, -4 },
{ 131788, 10, -4 },
{ 153544, 10, -4 },
{ 43801, 10, -4 },
{ 92963, 10, -4 },
{ 128544, 10, -4 },
{ 8951, 10, -3 },
{ 110126, 10, -4 },
{ 10356, 10, -3 },
{ 115479, 10, -4 },
{ 10624, 10, -3 },
{ 124717, 10, -4 },
{ 99169, 10, -4 },
{ 138544, 10, -4 },
{ 115479, 10, -4 },
{ 124717, 10, -4 },
{ 10624, 10, -3 },
{ 115479, 10, -4 },
{ 143544, 10, -4 },
{ 143544, 10, -4 },
{ 82438, 10, -4 },
{ 86921, 10, -4 },
{ 116997, 10, -4 },
{ 97879, 10, -4 },
{ 72779, 10, -4 },
{ 108783, 10, -4 },
{ 99159, 10, -4 },
{ 70191, 10, -4 },
{ 65708, 10, -4 },
{ 60532, 10, -4 },
{ 56049, 10, -4 },
{ 53461, 10, -4 },
{ 102216, 10, -4 },
{ 3673, 10, -3 },
{ 9565, 10, -3 },
{ 39318, 10, -4 },
{ 27071, 10, -4 },
{ 86396, 10, -4 },
{ 96993, 10, -4 },
{ 32247, 10, -4 },
{ 2, 10, 0 },
{ 78486, 10, -4 },
{ 89083, 10, -4 },
{ 22588, 10, -4 },
{ 7983, 10, -3 },
{ 120634, 10, -4 },
{ 100159, 10, -4 },
{ 130864, 10, -4 },
{ 125527, 10, -4 },
{ 104247, 10, -4 },
{ 96548, 10, -4 },
{ 135444, 10, -4 },
{ 121679, 10, -4 },
{ 115479, 10, -4 },
{ 109279, 10, -4 },
{ 144621, 10, -4 },
{ 137718, 10, -4 },
{ 138175, 10, -4 },
{ 146644, 10, -4 },
{ 148914, 10, -4 },
{ 87517, 10, -4 },
{ 79818, 10, -4 },
{ 80933, 10, -4 },
{ 85317, 10, -4 },
{ 9291, 10, -3 },
{ 122752, 10, -4 },
{ 92179, 10, -4 },
{ 94226, 10, -4 },
{ 156644, 10, -4 },
{ 74575, 10, -4 },
{ 67313, 10, -4 },
{ 115863, 10, -4 },
{ 58927, 10, -4 },
{ 51665, 10, -4 },
{ 109297, 10, -4 },
{ 45307, 10, -4 },
{ 25466, 10, -4 },
{ 85563, 10, -4 },
{ 10273, 10, -3 },
{ 33852, 10, -4 },
{ 14011, 10, -4 },
{ 72749, 10, -4 },
{ 89916, 10, -4 },
{ 18204, 10, -4 }
},
y {
{ -57213, 10, -4 },
{ 22972, 10, -4 },
{ 6662, 10, -4 },
{ 31632, 10, -4 },
{ 33412, 10, -4 },
{ -1904, 10, -3 },
{ 22972, 10, -4 },
{ 36693, 10, -4 },
{ -16713, 10, -4 },
{ -3274, 10, -3 },
{ 36037, 10, -4 },
{ 3221, 10, -3 },
{ 3221, 10, -3 },
{ 39282, 10, -4 },
{ 22972, 10, -4 },
{ 46037, 10, -4 },
{ 13733, 10, -4 },
{ 13733, 10, -4 },
{ 9906, 10, -4 },
{ 31632, 10, -4 },
{ 14311, 10, -4 },
{ 43764, 10, -4 },
{ 27034, 10, -4 },
{ -399, 10, -4 },
{ 752, 10, -3 },
{ 41176, 10, -4 },
{ -6804, 10, -4 },
{ -2817, 10, -4 },
{ 31517, 10, -4 },
{ 48247, 10, -4 },
{ 28929, 10, -4 },
{ 45659, 10, -4 },
{ 36, 10, -1 },
{ -22831, 10, -4 },
{ 40483, 10, -4 },
{ -38859, 10, -4 },
{ 50142, 10, -4 },
{ 37894, 10, -4 },
{ -35067, 10, -4 },
{ -48768, 10, -4 },
{ 57213, 10, -4 },
{ 44966, 10, -4 },
{ -41186, 10, -4 },
{ -54886, 10, -4 },
{ 54625, 10, -4 },
{ -51095, 10, -4 },
{ 39482, 10, -4 },
{ 31001, 10, -4 },
{ 3302, 10, -3 },
{ 38357, 10, -4 },
{ 42838, 10, -4 },
{ 44901, 10, -4 },
{ 17602, 10, -4 },
{ 46037, 10, -4 },
{ 52237, 10, -4 },
{ 46037, 10, -4 },
{ 37738, 10, -4 },
{ 33752, 10, -4 },
{ 11211, 10, -4 },
{ 8942, 10, -4 },
{ 17411, 10, -4 },
{ 4732, 10, -3 },
{ 49384, 10, -4 },
{ 28639, 10, -4 },
{ 21045, 10, -4 },
{ 25429, 10, -4 },
{ -2705, 10, -4 },
{ 9959, 10, -4 },
{ -6573, 10, -4 },
{ 37001, 10, -4 },
{ 27133, 10, -4 },
{ 54236, 10, -4 },
{ -19064, 10, -4 },
{ 2294, 10, -3 },
{ 50043, 10, -4 },
{ -35091, 10, -4 },
{ 51747, 10, -4 },
{ 31906, 10, -4 },
{ -28924, 10, -4 },
{ -51118, 10, -4 },
{ 63202, 10, -4 },
{ 43361, 10, -4 },
{ -38835, 10, -4 },
{ -6103, 10, -3 },
{ 59009, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
15,
18,
18,
19,
24,
25,
26,
26,
27,
29,
30,
31,
32,
35,
35,
36,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
aid2 {
16,
14,
21,
19,
25,
24,
27,
28,
29,
30,
28,
31,
32,
33,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
45,
46,
46
}
}
}
}
}
},
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 { 953, 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 7
},
{
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 3
},
{
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 '00000371F07FB9000000000000000000000000000000000000003060
C1800000160000015400001F00100800000D3CE1980E33C683C006008802255250008208002522
000888010E6CC88E3636C4B59B877968EEF613D8E9A7BCD8228E20400040000800004080008000
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 "1-(4-fluorophenyl)-3-[(2S,3R)-5-[(1S)-2-hydroxy-1-methyl-e
thyl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dih
ydro-2H-1,5-benzoxazocin-8-yl]urea"
},
{
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 "1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl
]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro
-2H-1,5-benzoxazocin-8-yl]urea"
},
{
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 "1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2S)
-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]meth
yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea"
},
{
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 "1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl
]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro
-2H-1,5-benzoxazocin-8-yl]urea"
},
{
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 "1-(4-fluorophenyl)-3-[(2S,3R)-3-methyl-2-[[methyl-[(4-phen
oxyphenyl)methyl]amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-
3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea"
},
{
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 "1-(4-fluorophenyl)-3-[(2S,3R)-5-[(1S)-2-hydroxy-1-methyl-e
thyl]-6-keto-3-methyl-2-[[methyl-(4-phenoxybenzyl)amino]methyl]-3,4-dihydro-2H
-1,5-benzoxazocin-8-yl]urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H39FN4O5/c1-24-20-41(25(2)23-42)35(43)32-19-29
(39-36(44)38-28-13-11-27(37)12-14-28)15-18-33(32)46-34(24)22-40(3)21-26-9-16-3
1(17-10-26)45-30-7-5-4-6-8-30/h4-19,24-25,34,42H,20-23H2,1-3H3,(H2,38,39,44)/t
24-,25+,34-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NOWHXTYRWKQEBH-RDXDNIQESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 55, 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 "626.29044852"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H39FN4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "626.7"
},
{
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)NC3=CC=C(C=C3)F)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)NC3=CC=C(C=C3)F)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 { 103, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "626.29044852"
}
},
count {
heavy-atom 46,
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
}
}
}