PC-Compounds ::= {
{
id {
id cid 67193721
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
15,
15,
16,
17,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36
},
aid2 {
9,
45,
11,
47,
18,
7,
10,
12,
12,
17,
16,
18,
23,
8,
11,
37,
9,
38,
39,
10,
40,
41,
42,
43,
44,
13,
14,
46,
16,
20,
18,
19,
21,
22,
17,
48,
24,
25,
26,
27,
49,
50,
51,
52,
53,
54,
55,
56,
57,
28,
58,
29,
59,
31,
32,
33,
60,
30,
34,
30,
35,
61,
36,
62,
63,
64,
65,
36,
66,
67,
68,
69,
70,
71,
72,
73
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 11,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 10,
bottom 8,
below 40,
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
},
conformers {
{
x {
{ 132375, 10, -4 },
{ 102295, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 107648, 10, -4 },
{ 117429, 10, -4 },
{ 122429, 10, -4 },
{ 115738, 10, -4 },
{ 100216, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 10186, 10, -3 },
{ 115513, 10, -4 },
{ 123093, 10, -4 },
{ 124651, 10, -4 },
{ 120754, 10, -4 },
{ 112638, 10, -4 },
{ 96931, 10, -4 },
{ 94468, 10, -4 },
{ 136019, 10, -4 },
{ 103312, 10, -4 },
{ 97688, 10, -4 },
{ 75252, 10, -4 },
{ 44272, 10, -4 },
{ 46541, 10, -4 },
{ 5501, 10, -3 },
{ 6501, 10, -3 },
{ 62741, 10, -4 },
{ 54272, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 75252, 10, -4 },
{ 23291, 10, -4 },
{ 103312, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 75252, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 89282, 10, -4 }
},
y {
{ -12035, 10, -4 },
{ -36135, 10, -4 },
{ -4717, 10, -4 },
{ -9717, 10, -4 },
{ -9717, 10, -4 },
{ 10283, 10, -4 },
{ -19662, 10, -4 },
{ -21741, 10, -4 },
{ -13081, 10, -4 },
{ -5649, 10, -4 },
{ -26353, 10, -4 },
{ -4717, 10, -4 },
{ 5283, 10, -4 },
{ 10283, 10, -4 },
{ 10283, 10, -4 },
{ 5283, 10, -4 },
{ -4717, 10, -4 },
{ 5283, 10, -4 },
{ 15283, 10, -4 },
{ 20283, 10, -4 },
{ 1623, 10, -4 },
{ 18944, 10, -4 },
{ 20283, 10, -4 },
{ 10283, 10, -4 },
{ 25283, 10, -4 },
{ 25283, 10, -4 },
{ 25283, 10, -4 },
{ 15283, 10, -4 },
{ 30283, 10, -4 },
{ 25283, 10, -4 },
{ 35283, 10, -4 },
{ 20283, 10, -4 },
{ 35283, 10, -4 },
{ 10283, 10, -4 },
{ 40283, 10, -4 },
{ 40283, 10, -4 },
{ -1744, 10, -3 },
{ -27638, 10, -4 },
{ -24263, 10, -4 },
{ -7293, 10, -4 },
{ -2005, 10, -4 },
{ -28, 10, -3 },
{ -21095, 10, -4 },
{ -28676, 10, -4 },
{ -17051, 10, -4 },
{ 8383, 10, -4 },
{ -40283, 10, -4 },
{ -7817, 10, -4 },
{ 4723, 10, -4 },
{ -3746, 10, -4 },
{ -1477, 10, -4 },
{ 15844, 10, -4 },
{ 24313, 10, -4 },
{ 22044, 10, -4 },
{ 20283, 10, -4 },
{ 26483, 10, -4 },
{ 20283, 10, -4 },
{ 4083, 10, -4 },
{ 28383, 10, -4 },
{ 22183, 10, -4 },
{ 28383, 10, -4 },
{ 38383, 10, -4 },
{ 14914, 10, -4 },
{ 17183, 10, -4 },
{ 25653, 10, -4 },
{ 38383, 10, -4 },
{ 15653, 10, -4 },
{ 7183, 10, -4 },
{ 4914, 10, -4 },
{ 40283, 10, -4 },
{ 46483, 10, -4 },
{ 40283, 10, -4 },
{ 46483, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
9,
12,
13,
14,
16,
19,
19,
20,
20,
24,
25,
26,
27,
28,
29,
31,
33
},
aid2 {
12,
17,
11,
1,
13,
14,
16,
17,
24,
25,
26,
27,
28,
29,
31,
33,
30,
30,
36,
36
}
}
}
}
}
},
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 { 735, 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 5
},
{
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 6
},
{
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 '00000371F07B30000000000000000000000000000001600000003C60
8000000000000001D000001E00000800000E3CE19A063FF093081200A802377774008280293112
2009D8213874988A7072C09D919460086E8602D8C827D898C28F80000200001000000000040000
200000000000000000'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 "2-(3,5-dimethylphenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxym
ethyl)pyrrolidin-1-yl]-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propanamide"
},
{
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 "2-(3,5-dimethylphenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxym
ethyl)-1-pyrrolidinyl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide"
},
{
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 "2-(3,5-dimethylphenyl)-N-[6-[(2S,4R)-
4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide"
},
{
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 "2-(3,5-dimethylphenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxym
ethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide"
},
{
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 "2-(3,5-dimethylphenyl)-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-o
xidanyl-pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethyl-propanam
ide"
},
{
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 "2-(3,5-dimethylphenyl)-N-[6-[(2S,4R)-4-hydroxy-2-methylol-
pyrrolidino]-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H37N3O3/c1-19-11-20(2)13-22(12-19)30(4,5)29(36
)32(6)27-16-31-28(33-17-24(35)14-23(33)18-34)15-26(27)25-10-8-7-9-21(25)3/h7-1
3,15-16,23-24,34-35H,14,17-18H2,1-6H3/t23-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LHYWOCBUANNECE-BJKOFHAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "487.28349205"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H37N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C)C)
N4CC(CC4CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C)C)
N4C[C@@H](C[C@H]4CO)O"
},
{
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 { 769, 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 "487.28349205"
}
},
count {
heavy-atom 36,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}