PC-Compounds ::= {
{
id {
id cid 54620490
},
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
},
element {
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,
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,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
37,
37,
37
},
aid2 {
14,
22,
21,
24,
69,
36,
37,
13,
15,
18,
17,
20,
21,
22,
28,
9,
10,
13,
38,
11,
39,
40,
12,
41,
42,
12,
43,
44,
45,
46,
47,
48,
15,
16,
49,
50,
51,
17,
19,
52,
53,
54,
55,
56,
57,
58,
59,
60,
24,
25,
61,
23,
23,
26,
62,
63,
64,
65,
66,
27,
67,
28,
29,
68,
30,
31,
32,
33,
34,
70,
35,
71,
36,
72,
36,
73,
74,
75,
76
},
order {
single,
single,
double,
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,
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,
double,
single,
single,
single,
single,
triple,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 15,
bottom 16,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 19,
bottom 17,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 25,
bottom 24,
below 61,
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
},
conformers {
{
x {
{ 65792, 10, -4 },
{ 95168, 10, -4 },
{ 116923, 10, -4 },
{ 80222, 10, -4 },
{ 52888, 10, -4 },
{ 91923, 10, -4 },
{ 61258, 10, -4 },
{ 36158, 10, -4 },
{ 28387, 10, -4 },
{ 32574, 10, -4 },
{ 2, 10, 0 },
{ 22588, 10, -4 },
{ 45817, 10, -4 },
{ 69619, 10, -4 },
{ 62548, 10, -4 },
{ 78858, 10, -4 },
{ 88096, 10, -4 },
{ 503, 10, -2 },
{ 78858, 10, -4 },
{ 101923, 10, -4 },
{ 88096, 10, -4 },
{ 69619, 10, -4 },
{ 78858, 10, -4 },
{ 106923, 10, -4 },
{ 106923, 10, -4 },
{ 80376, 10, -4 },
{ 72162, 10, -4 },
{ 62538, 10, -4 },
{ 73505, 10, -4 },
{ 74848, 10, -4 },
{ 76192, 10, -4 },
{ 85445, 10, -4 },
{ 68282, 10, -4 },
{ 86789, 10, -4 },
{ 69625, 10, -4 },
{ 78879, 10, -4 },
{ 72312, 10, -4 },
{ 37447, 10, -4 },
{ 32771, 10, -4 },
{ 24485, 10, -4 },
{ 31605, 10, -4 },
{ 38563, 10, -4 },
{ 17185, 10, -4 },
{ 14212, 10, -4 },
{ 16464, 10, -4 },
{ 22913, 10, -4 },
{ 50896, 10, -4 },
{ 43197, 10, -4 },
{ 63538, 10, -4 },
{ 67626, 10, -4 },
{ 59928, 10, -4 },
{ 84013, 10, -4 },
{ 94243, 10, -4 },
{ 88906, 10, -4 },
{ 44312, 10, -4 },
{ 48696, 10, -4 },
{ 56289, 10, -4 },
{ 85058, 10, -4 },
{ 78858, 10, -4 },
{ 72658, 10, -4 },
{ 98823, 10, -4 },
{ 108, 10, -1 },
{ 101097, 10, -4 },
{ 101554, 10, -4 },
{ 110023, 10, -4 },
{ 112293, 10, -4 },
{ 86131, 10, -4 },
{ 57605, 10, -4 },
{ 120023, 10, -4 },
{ 9035, 10, -3 },
{ 62545, 10, -4 },
{ 92526, 10, -4 },
{ 64721, 10, -4 },
{ 68519, 10, -4 },
{ 67408, 10, -4 },
{ 76106, 10, -4 }
},
y {
{ 35426, 10, -4 },
{ 19116, 10, -4 },
{ 44086, 10, -4 },
{ -53805, 10, -4 },
{ 49148, 10, -4 },
{ 35426, 10, -4 },
{ 19974, 10, -4 },
{ 5363, 10, -3 },
{ 59924, 10, -4 },
{ 44295, 10, -4 },
{ 54477, 10, -4 },
{ 44818, 10, -4 },
{ 56219, 10, -4 },
{ 44665, 10, -4 },
{ 51736, 10, -4 },
{ 48492, 10, -4 },
{ 44665, 10, -4 },
{ 39488, 10, -4 },
{ 58492, 10, -4 },
{ 35426, 10, -4 },
{ 26187, 10, -4 },
{ 26187, 10, -4 },
{ 2236, 10, -3 },
{ 44086, 10, -4 },
{ 26766, 10, -4 },
{ 12055, 10, -4 },
{ 5651, 10, -4 },
{ 9637, 10, -4 },
{ -4259, 10, -4 },
{ -14168, 10, -4 },
{ -24077, 10, -4 },
{ -27869, 10, -4 },
{ -30196, 10, -4 },
{ -37778, 10, -4 },
{ -40105, 10, -4 },
{ -43896, 10, -4 },
{ -59924, 10, -4 },
{ 59695, 10, -4 },
{ 64308, 10, -4 },
{ 64742, 10, -4 },
{ 38171, 10, -4 },
{ 4269, 10, -3 },
{ 60001, 10, -4 },
{ 52255, 10, -4 },
{ 43848, 10, -4 },
{ 38626, 10, -4 },
{ 59775, 10, -4 },
{ 61838, 10, -4 },
{ 43455, 10, -4 },
{ 55292, 10, -4 },
{ 57355, 10, -4 },
{ 51936, 10, -4 },
{ 45474, 10, -4 },
{ 50812, 10, -4 },
{ 41093, 10, -4 },
{ 335, 10, -2 },
{ 37884, 10, -4 },
{ 58492, 10, -4 },
{ 64692, 10, -4 },
{ 58492, 10, -4 },
{ 30056, 10, -4 },
{ 50192, 10, -4 },
{ 46207, 10, -4 },
{ 23666, 10, -4 },
{ 21396, 10, -4 },
{ 29866, 10, -4 },
{ 9749, 10, -4 },
{ 5881, 10, -4 },
{ 49455, 10, -4 },
{ -24075, 10, -4 },
{ -27845, 10, -4 },
{ -40128, 10, -4 },
{ -43898, 10, -4 },
{ -55019, 10, -4 },
{ -63717, 10, -4 },
{ -64828, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
14,
16,
20,
22,
23,
26,
27,
31,
31,
32,
33,
34,
35
},
aid2 {
22,
28,
15,
19,
25,
23,
26,
27,
28,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 795, 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 1
},
{
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 '00000371F07B38000000000000000000000000000001800000003C40
0000000016000001C000001E00000800000D3CE19A063E8693081600E812317754088288203520
2008D8212E4CD80E36FEC4F59B8F79E8E6E611D8E9C798D1000E20000000000000004000000000
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 "(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(1S)
-2-hydroxy-1-methyl-ethyl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro
-2H-pyrido[2,3-b][1,5]oxazocin-6-one"
},
{
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 "(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)
-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-
pyrido[2,3-b][1,5]oxazocin-6-one"
},
{
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 "(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]m
ethyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-m
ethyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one"
},
{
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 "(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)
-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-
pyrido[2,3-b][1,5]oxazocin-6-one"
},
{
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 "(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[2-(4
-methoxyphenyl)ethynyl]-3-methyl-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H
-pyrido[2,3-b][1,5]oxazocin-6-one"
},
{
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 "(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(1S)
-2-hydroxy-1-methyl-ethyl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro
-2H-pyrido[2,3-b][1,5]oxazocin-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H39N3O4/c1-21-17-33(22(2)20-34)30(35)27-15-25(
10-9-23-11-13-26(36-4)14-12-23)16-31-29(27)37-28(21)19-32(3)18-24-7-5-6-8-24/h
11-16,21-22,24,28,34H,5-8,17-20H2,1-4H3/t21-,22-,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AZUAACLSGPQINZ-VPYPWEPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "505.29405673"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H39N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "505.6"
},
{
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)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)OC1CN(C)CC4CCC
C4)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(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(
C)CC4CCCC4)[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 { 751, 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 "505.29405673"
}
},
count {
heavy-atom 37,
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
}
}
}