PC-Compounds ::= {
{
id {
id cid 10277448
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34
},
aid2 {
24,
73,
23,
35,
76,
10,
11,
12,
16,
23,
55,
20,
28,
31,
8,
9,
13,
14,
10,
15,
36,
11,
37,
38,
39,
40,
41,
42,
16,
43,
44,
18,
19,
45,
46,
47,
48,
49,
50,
17,
51,
21,
22,
52,
24,
53,
25,
54,
23,
26,
56,
57,
58,
59,
60,
61,
62,
27,
27,
63,
29,
64,
65,
66,
30,
67,
68,
30,
32,
33,
69,
70,
71,
34,
72,
35,
74,
35,
75
},
order {
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 13,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 15,
bottom 10,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 17,
bottom 12,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 23,
bottom 26,
below 56,
parity any,
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 {
{ 142644, 10, -4 },
{ 86663, 10, -4 },
{ 25381, 10, -4 },
{ 95323, 10, -4 },
{ 78003, 10, -4 },
{ 69343, 10, -4 },
{ 112644, 10, -4 },
{ 103984, 10, -4 },
{ 112644, 10, -4 },
{ 95323, 10, -4 },
{ 103984, 10, -4 },
{ 86663, 10, -4 },
{ 117644, 10, -4 },
{ 122644, 10, -4 },
{ 103984, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 127644, 10, -4 },
{ 112644, 10, -4 },
{ 69343, 10, -4 },
{ 95323, 10, -4 },
{ 103984, 10, -4 },
{ 78003, 10, -4 },
{ 132644, 10, -4 },
{ 117644, 10, -4 },
{ 60682, 10, -4 },
{ 127644, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 78003, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 98614, 10, -4 },
{ 114765, 10, -4 },
{ 11875, 10, -3 },
{ 93203, 10, -4 },
{ 89218, 10, -4 },
{ 99998, 10, -4 },
{ 107969, 10, -4 },
{ 84543, 10, -4 },
{ 80558, 10, -4 },
{ 122644, 10, -4 },
{ 128844, 10, -4 },
{ 122644, 10, -4 },
{ 110184, 10, -4 },
{ 103984, 10, -4 },
{ 97784, 10, -4 },
{ 81294, 10, -4 },
{ 100693, 10, -4 },
{ 130744, 10, -4 },
{ 106444, 10, -4 },
{ 72634, 10, -4 },
{ 74712, 10, -4 },
{ 89124, 10, -4 },
{ 95323, 10, -4 },
{ 101524, 10, -4 },
{ 107084, 10, -4 },
{ 109353, 10, -4 },
{ 100884, 10, -4 },
{ 114544, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 130744, 10, -4 },
{ 56697, 10, -4 },
{ 64668, 10, -4 },
{ 74903, 10, -4 },
{ 83372, 10, -4 },
{ 81103, 10, -4 },
{ 43154, 10, -4 },
{ 145744, 10, -4 },
{ 43154, 10, -4 },
{ 28665, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 34503, 10, -4 },
{ -27817, 10, -4 },
{ -43059, 10, -4 },
{ 7183, 10, -4 },
{ -12817, 10, -4 },
{ -37817, 10, -4 },
{ 17183, 10, -4 },
{ 22183, 10, -4 },
{ 7183, 10, -4 },
{ 17183, 10, -4 },
{ 2183, 10, -4 },
{ 2183, 10, -4 },
{ 25843, 10, -4 },
{ 17183, 10, -4 },
{ 32183, 10, -4 },
{ -7817, 10, -4 },
{ -12817, 10, -4 },
{ 25843, 10, -4 },
{ 34503, 10, -4 },
{ -27817, 10, -4 },
{ -22817, 10, -4 },
{ -7817, 10, -4 },
{ -22817, 10, -4 },
{ 34503, 10, -4 },
{ 43164, 10, -4 },
{ -22817, 10, -4 },
{ 43164, 10, -4 },
{ -42817, 10, -4 },
{ -27817, 10, -4 },
{ -37817, 10, -4 },
{ -42817, 10, -4 },
{ -22471, 10, -4 },
{ -43164, 10, -4 },
{ -27609, 10, -4 },
{ -38025, 10, -4 },
{ 25283, 10, -4 },
{ 1357, 10, -4 },
{ 826, 10, -3 },
{ 23009, 10, -4 },
{ 16106, 10, -4 },
{ -2567, 10, -4 },
{ -2567, 10, -4 },
{ 8009, 10, -4 },
{ 1106, 10, -4 },
{ 10983, 10, -4 },
{ 17183, 10, -4 },
{ 23383, 10, -4 },
{ 32183, 10, -4 },
{ 38383, 10, -4 },
{ 32183, 10, -4 },
{ -4717, 10, -4 },
{ -15917, 10, -4 },
{ 20474, 10, -4 },
{ 34503, 10, -4 },
{ -9717, 10, -4 },
{ -30917, 10, -4 },
{ -22817, 10, -4 },
{ -29017, 10, -4 },
{ -22817, 10, -4 },
{ -13186, 10, -4 },
{ -4717, 10, -4 },
{ -2448, 10, -4 },
{ 48533, 10, -4 },
{ -18068, 10, -4 },
{ -18068, 10, -4 },
{ 48533, 10, -4 },
{ -47566, 10, -4 },
{ -47566, 10, -4 },
{ -48186, 10, -4 },
{ -45917, 10, -4 },
{ -37448, 10, -4 },
{ -16271, 10, -4 },
{ 39873, 10, -4 },
{ -49363, 10, -4 },
{ -24488, 10, -4 },
{ -39979, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
13,
13,
16,
18,
19,
20,
24,
25,
29,
29,
30,
32,
33,
34
},
aid2 {
14,
15,
18,
19,
5,
24,
25,
23,
27,
27,
30,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 717, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B30000000000000000000000000000000000000003C78
81000000000000B14000001E00100800000F2CC19804320683C002008802215210008200002020
000888818E0C8808663282913394700864D611889807B8C8F08FA0000100001000004000020000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-hydroxy-N-[(1S)-1-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dime
thyl-1-piperidyl]methyl]-2-methyl-propyl]-2-methyl-3,4-dihydro-1H-isoquinoline
-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimet
hyl-1-piperidinyl]-3-methylbutan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-
carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-hydroxy-N-[(2S)-1-[(3R,4R)-4
-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-methyl-3,
4-dihydro-1H-isoquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimet
hylpiperidin-1-yl]-3-methylbutan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-
carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-piperi
din-1-yl]-3-methyl-butan-2-yl]-2-methyl-7-oxidanyl-3,4-dihydro-1H-isoquinoline
-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-hydroxy-N-[(1S)-1-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dime
thyl-piperidino]methyl]-2-methyl-propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-
3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C29H41N3O3/c1-19(2)26(30-28(35)27-14-21-9-10-25(3
4)13-22(21)17-31(27)5)18-32-12-11-29(4,20(3)16-32)23-7-6-8-24(33)15-23/h6-10,1
3,15,19-20,26-27,33-34H,11-12,14,16-18H2,1-5H3,(H,30,35)/t20-,26+,27?,29+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OHIFKDNMHSXJFA-VKOJYCHDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 51, 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 "479.31479218"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C29H41N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(C(C)C)NC(=O)C3CC4=C(CN3C)C=
C(C=C4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)C3C
C4=C(CN3C)C=C(C=C4)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 76, 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 "479.31479218"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}