PC-Compounds ::= {
{
id {
id cid 46903450
},
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
},
element {
o,
o,
o,
o,
n,
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,
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,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
33
},
aid2 {
11,
18,
16,
19,
54,
23,
12,
14,
16,
13,
22,
23,
18,
25,
23,
27,
55,
32,
33,
11,
12,
15,
34,
13,
35,
36,
37,
38,
39,
19,
20,
40,
41,
42,
43,
17,
18,
21,
44,
45,
46,
47,
48,
24,
49,
50,
51,
52,
25,
26,
53,
29,
30,
28,
56,
57,
31,
58,
59,
32,
60,
33,
61,
62,
63,
64,
65,
66
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 15,
bottom 12,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 13,
bottom 10,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 19,
bottom 20,
below 40,
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
},
conformers {
{
x {
{ 73435, 10, -4 },
{ 102811, 10, -4 },
{ 124566, 10, -4 },
{ 56049, 10, -4 },
{ 99566, 10, -4 },
{ 60532, 10, -4 },
{ 68902, 10, -4 },
{ 43801, 10, -4 },
{ 83835, 10, -4 },
{ 86501, 10, -4 },
{ 77262, 10, -4 },
{ 9574, 10, -3 },
{ 70191, 10, -4 },
{ 109566, 10, -4 },
{ 86501, 10, -4 },
{ 9574, 10, -3 },
{ 86501, 10, -4 },
{ 77262, 10, -4 },
{ 114566, 10, -4 },
{ 114566, 10, -4 },
{ 8802, 10, -3 },
{ 57944, 10, -4 },
{ 53461, 10, -4 },
{ 79805, 10, -4 },
{ 70181, 10, -4 },
{ 81148, 10, -4 },
{ 3673, 10, -3 },
{ 27071, 10, -4 },
{ 90402, 10, -4 },
{ 73238, 10, -4 },
{ 2, 10, 0 },
{ 91745, 10, -4 },
{ 74582, 10, -4 },
{ 91656, 10, -4 },
{ 71181, 10, -4 },
{ 101887, 10, -4 },
{ 96549, 10, -4 },
{ 7527, 10, -3 },
{ 67571, 10, -4 },
{ 106466, 10, -4 },
{ 92701, 10, -4 },
{ 86501, 10, -4 },
{ 80301, 10, -4 },
{ 115643, 10, -4 },
{ 10874, 10, -3 },
{ 109197, 10, -4 },
{ 117666, 10, -4 },
{ 119936, 10, -4 },
{ 93775, 10, -4 },
{ 51955, 10, -4 },
{ 56339, 10, -4 },
{ 63932, 10, -4 },
{ 65248, 10, -4 },
{ 127666, 10, -4 },
{ 42197, 10, -4 },
{ 41809, 10, -4 },
{ 3411, 10, -3 },
{ 21992, 10, -4 },
{ 29691, 10, -4 },
{ 95306, 10, -4 },
{ 67501, 10, -4 },
{ 24384, 10, -4 },
{ 15616, 10, -4 },
{ 15616, 10, -4 },
{ 97482, 10, -4 },
{ 69678, 10, -4 }
},
y {
{ 14526, 10, -4 },
{ -1784, 10, -4 },
{ 23186, 10, -4 },
{ 44978, 10, -4 },
{ 14526, 10, -4 },
{ 28247, 10, -4 },
{ -926, 10, -4 },
{ 3273, 10, -3 },
{ -44978, 10, -4 },
{ 27591, 10, -4 },
{ 23764, 10, -4 },
{ 23764, 10, -4 },
{ 30835, 10, -4 },
{ 14526, 10, -4 },
{ 37591, 10, -4 },
{ 5287, 10, -4 },
{ 146, 10, -3 },
{ 5287, 10, -4 },
{ 23186, 10, -4 },
{ 5865, 10, -4 },
{ -8845, 10, -4 },
{ 18588, 10, -4 },
{ 35318, 10, -4 },
{ -1525, 10, -3 },
{ -11263, 10, -4 },
{ -25159, 10, -4 },
{ 39801, 10, -4 },
{ 37213, 10, -4 },
{ -2895, 10, -3 },
{ -31277, 10, -4 },
{ 44284, 10, -4 },
{ -3886, 10, -3 },
{ -41186, 10, -4 },
{ 31036, 10, -4 },
{ 22555, 10, -4 },
{ 24574, 10, -4 },
{ 29911, 10, -4 },
{ 34392, 10, -4 },
{ 36455, 10, -4 },
{ 9156, 10, -4 },
{ 37591, 10, -4 },
{ 43791, 10, -4 },
{ 37591, 10, -4 },
{ 29292, 10, -4 },
{ 25306, 10, -4 },
{ 2765, 10, -4 },
{ 496, 10, -4 },
{ 8965, 10, -4 },
{ -11151, 10, -4 },
{ 20193, 10, -4 },
{ 12599, 10, -4 },
{ 16983, 10, -4 },
{ -15019, 10, -4 },
{ 28555, 10, -4 },
{ 26741, 10, -4 },
{ 43357, 10, -4 },
{ 4542, 10, -3 },
{ 33657, 10, -4 },
{ 31594, 10, -4 },
{ -25157, 10, -4 },
{ -28926, 10, -4 },
{ 48668, 10, -4 },
{ 48668, 10, -4 },
{ 399, 10, -2 },
{ -4121, 10, -3 },
{ -4498, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
9,
10,
11,
14,
17,
17,
21,
24,
26,
26,
29,
30
},
aid2 {
18,
25,
32,
33,
15,
13,
20,
18,
21,
24,
25,
29,
30,
32,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 644, 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 7
},
{
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 '00000371F07BB8000000000000000000000000000000000000002C58
0000000016000001E000001E00100800000D3CE19A063F8493C81600A802317754008288203522
2008D8A13C6CD88E36FEC4F59B8F79E8EEF613D8E9C798D9708E80000000000000000000000000
000000000000000000'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-[[(2R,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-o
xo-8-(4-pyridyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-meth
yl-3-propyl-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-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8
-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-
3-propylurea"
},
{
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-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2
-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxa
zocin-2-yl]methyl]-1-methyl-3-propylurea"
},
{
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-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8
-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-
3-propylurea"
},
{
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-methyl-1-[[(2R,3S)-3-methyl-6-oxidanylidene-5-[(2R)-1-ox
idanylpropan-2-yl]-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-
yl]methyl]-3-propyl-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-[[(2R,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-met
hyl-8-(4-pyridyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-met
hyl-3-propyl-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/C24H33N5O4/c1-5-8-26-24(32)28(4)14-21-16(2)13-29(
17(3)15-30)23(31)20-11-19(12-27-22(20)33-21)18-6-9-25-10-7-18/h6-7,9-12,16-17,
21,30H,5,8,13-15H2,1-4H3,(H,26,32)/t16-,17+,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KUCZJNRUIPQNPK-FVJLSDCUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "455.25325455"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H33N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)N(C)CC1C(CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=NC=C3)C(C
)CO)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=N
C=C3)[C@H](C)CO)C"
},
{
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 { 108, 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 "455.25325455"
}
},
count {
heavy-atom 33,
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
}
}
}