PC-Compounds ::= {
{
id {
id cid 44202341
},
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
},
element {
o,
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
14,
23,
15,
21,
26,
70,
38,
75,
38,
16,
18,
21,
15,
24,
54,
17,
28,
31,
11,
12,
15,
39,
12,
40,
41,
42,
43,
14,
16,
19,
44,
17,
45,
46,
47,
48,
49,
26,
27,
50,
51,
52,
53,
22,
23,
25,
22,
55,
56,
29,
25,
30,
57,
58,
59,
60,
61,
62,
32,
63,
64,
30,
65,
66,
67,
68,
69,
33,
34,
35,
71,
36,
72,
37,
73,
37,
74,
38
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 19,
bottom 16,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 17,
bottom 13,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 27,
bottom 26,
below 50,
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
},
conformers {
{
x {
{ 92915, 10, -4 },
{ 8608, 10, -3 },
{ 131557, 10, -4 },
{ 137293, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 119972, 10, -4 },
{ 103125, 10, -4 },
{ 77331, 10, -4 },
{ 97264, 10, -4 },
{ 9388, 10, -3 },
{ 103722, 10, -4 },
{ 102312, 10, -4 },
{ 94651, 10, -4 },
{ 9549, 10, -3 },
{ 112312, 10, -4 },
{ 85991, 10, -4 },
{ 128633, 10, -4 },
{ 98892, 10, -4 },
{ 107312, 10, -4 },
{ 121709, 10, -4 },
{ 116709, 10, -4 },
{ 97915, 10, -4 },
{ 101351, 10, -4 },
{ 109279, 10, -4 },
{ 128633, 10, -4 },
{ 137293, 10, -4 },
{ 68671, 10, -4 },
{ 89833, 10, -4 },
{ 91563, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 91086, 10, -4 },
{ 8777, 10, -3 },
{ 93904, 10, -4 },
{ 105865, 10, -4 },
{ 109079, 10, -4 },
{ 96323, 10, -4 },
{ 89032, 10, -4 },
{ 117492, 10, -4 },
{ 110534, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 128633, 10, -4 },
{ 104718, 10, -4 },
{ 96771, 10, -4 },
{ 93066, 10, -4 },
{ 10896, 10, -3 },
{ 117069, 10, -4 },
{ 122742, 10, -4 },
{ 115129, 10, -4 },
{ 126512, 10, -4 },
{ 122527, 10, -4 },
{ 134193, 10, -4 },
{ 142662, 10, -4 },
{ 140393, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 84032, 10, -4 },
{ 86798, 10, -4 },
{ 71131, 10, -4 },
{ 77331, 10, -4 },
{ 83531, 10, -4 },
{ 137293, 10, -4 },
{ 5135, 10, -3 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 14284, 10, -4 },
{ -27697, 10, -4 },
{ 12548, 10, -4 },
{ 44132, 10, -4 },
{ 14132, 10, -4 },
{ -868, 10, -4 },
{ 24132, 10, -4 },
{ -24623, 10, -4 },
{ 24132, 10, -4 },
{ -40922, 10, -4 },
{ -50332, 10, -4 },
{ -48558, 10, -4 },
{ 3056, 10, -3 },
{ 24132, 10, -4 },
{ -31081, 10, -4 },
{ 3056, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 39957, 10, -4 },
{ 2204, 10, -4 },
{ 14284, 10, -4 },
{ 5624, 10, -4 },
{ 5624, 10, -4 },
{ -14782, 10, -4 },
{ -8025, 10, -4 },
{ 39132, 10, -4 },
{ 24132, 10, -4 },
{ 29132, 10, -4 },
{ -948, 10, -4 },
{ -1122, 10, -3 },
{ 14132, 10, -4 },
{ 24132, 10, -4 },
{ 29132, 10, -4 },
{ 14132, 10, -4 },
{ 24132, 10, -4 },
{ 9132, 10, -4 },
{ 14132, 10, -4 },
{ 9132, 10, -4 },
{ -40406, 10, -4 },
{ -49279, 10, -4 },
{ -56532, 10, -4 },
{ -54376, 10, -4 },
{ -45437, 10, -4 },
{ 32165, 10, -4 },
{ 21512, 10, -4 },
{ 33967, 10, -4 },
{ 365, 10, -2 },
{ 33882, 10, -4 },
{ 33882, 10, -4 },
{ 22932, 10, -4 },
{ 42078, 10, -4 },
{ 45783, 10, -4 },
{ 37836, 10, -4 },
{ -26721, 10, -4 },
{ -566, 10, -4 },
{ 4194, 10, -4 },
{ -10078, 10, -4 },
{ 44958, 10, -4 },
{ 38056, 10, -4 },
{ 18763, 10, -4 },
{ 21032, 10, -4 },
{ 29502, 10, -4 },
{ 33882, 10, -4 },
{ 33882, 10, -4 },
{ 124, 10, -3 },
{ -15186, 10, -4 },
{ 14132, 10, -4 },
{ 7932, 10, -4 },
{ 14132, 10, -4 },
{ 50332, 10, -4 },
{ 35332, 10, -4 },
{ 11032, 10, -4 },
{ 27232, 10, -4 },
{ 2932, 10, -4 },
{ 11032, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
18,
20,
20,
23,
24,
24,
29,
32,
32,
33,
34,
35,
36
},
aid2 {
19,
17,
27,
23,
25,
29,
25,
30,
30,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 827, 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 9
},
{
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 '00000371F07B38000000000000000000000018000000000000003060
00000000000058014000001E00100800000D3CE1980632CE83C00600880225D258008208002522
000888010E6CC80E3632C4B59B877928E6D611D8F987BAC9B09E40400040000800008080008000
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 "4-[[[(2R,3S)-9-(cyclopropanecarbonylamino)-5-[(1S)-2-hydro
xy-1-methyl-ethyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]met
hyl-methyl-amino]methyl]benzoic acid"
},
{
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-[[[(2R,3S)-9-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-h
ydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]met
hyl-methylamino]methyl]benzoic acid"
},
{
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-[[[(2R,3S)-9-(cyclopropanecarbonylamino)-5
-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benz
oxazonin-2-yl]methyl-methylamino]methyl]benzoic acid"
},
{
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-[[[(2R,3S)-9-(cyclopropanecarbonylamino)-5-[(2S)-1-hydro
xypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-
methylamino]methyl]benzoic acid"
},
{
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-[[[(2R,3S)-9-(cyclopropylcarbonylamino)-3-methyl-6-oxida
nylidene-5-[(2S)-1-oxidanylpropan-2-yl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-
yl]methyl-methyl-amino]methyl]benzoic acid"
},
{
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-[[[(2R,3S)-9-(cyclopropanecarbonylamino)-5-[(1S)-2-hydro
xy-1-methyl-ethyl]-6-keto-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]me
thyl-methyl-amino]methyl]benzoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H37N3O6/c1-18-14-32(19(2)17-33)27(34)13-23-12-
24(30-28(35)21-8-9-21)10-11-25(23)38-26(18)16-31(3)15-20-4-6-22(7-5-20)29(36)3
7/h4-7,10-12,18-19,21,26,33H,8-9,13-17H2,1-3H3,(H,30,35)(H,36,37)/t18-,19-,26-
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RHIGXZRNAAHAOD-DGUDUIIESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "523.26823591"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H37N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "523.6"
},
{
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)CC2=C(C=CC(=C2)NC(=O)C3CC3)OC1CN(C)CC4=CC=C(C=C
4)C(=O)O)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)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=
CC=C(C=C4)C(=O)O)[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 { 119, 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 "523.26823591"
}
},
count {
heavy-atom 38,
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
}
}
}