PC-Compounds ::= {
{
id {
id cid 71625149
},
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,
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,
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,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
8,
20,
9,
30,
21,
68,
26,
71,
10,
18,
22,
7,
10,
11,
13,
8,
15,
16,
9,
38,
12,
14,
17,
39,
12,
40,
41,
21,
42,
14,
43,
44,
45,
46,
18,
47,
48,
19,
20,
19,
49,
50,
51,
52,
24,
26,
25,
53,
23,
54,
55,
27,
28,
56,
29,
57,
31,
58,
59,
29,
28,
60,
61,
62,
63,
64,
65,
66,
67,
32,
69,
70,
33,
34,
35,
72,
36,
73,
37,
74,
37,
75,
76
},
order {
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,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 11,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 15,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 9,
bottom 7,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 12,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 6,
bottom 17,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 21,
bottom 11,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 12,
bottom 25,
below 53,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 44195, 10, -4 },
{ 68605, 10, -4 },
{ 55096, 10, -4 },
{ 2, 10, 0 },
{ 53954, 10, -4 },
{ 53954, 10, -4 },
{ 49128, 10, -4 },
{ 53954, 10, -4 },
{ 63605, 10, -4 },
{ 49128, 10, -4 },
{ 60924, 10, -4 },
{ 57278, 10, -4 },
{ 63605, 10, -4 },
{ 68431, 10, -4 },
{ 44303, 10, -4 },
{ 39477, 10, -4 },
{ 39477, 10, -4 },
{ 44195, 10, -4 },
{ 34651, 10, -4 },
{ 34651, 10, -4 },
{ 51227, 10, -4 },
{ 6302, 10, -3 },
{ 63898, 10, -4 },
{ 25, 10, -1 },
{ 41307, 10, -4 },
{ 25, 10, -1 },
{ 6964, 10, -3 },
{ 59678, 10, -4 },
{ 20174, 10, -4 },
{ 78605, 10, -4 },
{ 35256, 10, -4 },
{ 39125, 10, -4 },
{ 33074, 10, -4 },
{ 49045, 10, -4 },
{ 36943, 10, -4 },
{ 52915, 10, -4 },
{ 46864, 10, -4 },
{ 60185, 10, -4 },
{ 5709, 10, -3 },
{ 66365, 10, -4 },
{ 64094, 10, -4 },
{ 50062, 10, -4 },
{ 69431, 10, -4 },
{ 62528, 10, -4 },
{ 7318, 10, -3 },
{ 7318, 10, -3 },
{ 38468, 10, -4 },
{ 50287, 10, -4 },
{ 40554, 10, -4 },
{ 33651, 10, -4 },
{ 44909, 10, -4 },
{ 38005, 10, -4 },
{ 47475, 10, -4 },
{ 6462, 10, -3 },
{ 69197, 10, -4 },
{ 69723, 10, -4 },
{ 219, 10, -2 },
{ 43144, 10, -4 },
{ 35794, 10, -4 },
{ 75257, 10, -4 },
{ 71248, 10, -4 },
{ 59142, 10, -4 },
{ 53688, 10, -4 },
{ 13974, 10, -4 },
{ 78605, 10, -4 },
{ 84805, 10, -4 },
{ 78605, 10, -4 },
{ 61248, 10, -4 },
{ 31046, 10, -4 },
{ 30042, 10, -4 },
{ 231, 10, -2 },
{ 26923, 10, -4 },
{ 52797, 10, -4 },
{ 33192, 10, -4 },
{ 59066, 10, -4 },
{ 49263, 10, -4 }
},
y {
{ -16295, 10, -4 },
{ -183, 10, -2 },
{ -21896, 10, -4 },
{ -183, 10, -2 },
{ 23793, 10, -4 },
{ 7076, 10, -4 },
{ -1282, 10, -4 },
{ -964, 10, -3 },
{ -964, 10, -3 },
{ 15435, 10, -4 },
{ 2579, 10, -4 },
{ -4714, 10, -4 },
{ 7076, 10, -4 },
{ -1282, 10, -4 },
{ 7076, 10, -4 },
{ -1282, 10, -4 },
{ 15435, 10, -4 },
{ 25527, 10, -4 },
{ 7076, 10, -4 },
{ -964, 10, -3 },
{ -12675, 10, -4 },
{ 28013, 10, -4 },
{ 37974, 10, -4 },
{ 7076, 10, -4 },
{ -11416, 10, -4 },
{ -964, 10, -3 },
{ 46162, 10, -4 },
{ 4704, 10, -3 },
{ -1282, 10, -4 },
{ -183, 10, -2 },
{ -19377, 10, -4 },
{ -28598, 10, -4 },
{ -36559, 10, -4 },
{ -29858, 10, -4 },
{ -4578, 10, -3 },
{ -39079, 10, -4 },
{ -4704, 10, -3 },
{ -15421, 10, -4 },
{ 12458, 10, -4 },
{ -394, 10, -4 },
{ 7907, 10, -4 },
{ -221, 10, -4 },
{ 9197, 10, -4 },
{ 13182, 10, -4 },
{ -5267, 10, -4 },
{ 2703, 10, -4 },
{ 9174, 10, -4 },
{ 8698, 10, -4 },
{ 2154, 10, -3 },
{ 17555, 10, -4 },
{ 31686, 10, -4 },
{ 25866, 10, -4 },
{ -17611, 10, -4 },
{ 22023, 10, -4 },
{ 28549, 10, -4 },
{ 3585, 10, -3 },
{ 12446, 10, -4 },
{ -5494, 10, -4 },
{ -8578, 10, -4 },
{ 43538, 10, -4 },
{ 52149, 10, -4 },
{ 53217, 10, -4 },
{ 4544, 10, -3 },
{ -1282, 10, -4 },
{ -245, 10, -2 },
{ -183, 10, -2 },
{ -121, 10, -2 },
{ -22677, 10, -4 },
{ -14825, 10, -4 },
{ -22732, 10, -4 },
{ -2367, 10, -3 },
{ -35778, 10, -4 },
{ -24921, 10, -4 },
{ -50716, 10, -4 },
{ -3986, 10, -3 },
{ -52757, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
10,
12,
16,
16,
19,
20,
21,
24,
26,
32,
32,
33,
34,
35,
36
},
aid2 {
11,
15,
38,
2,
39,
42,
19,
20,
24,
26,
3,
29,
29,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 888, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07E38000000000000000000000018000001200000003C60
C1830000160048F14000001E00000800000F7CE198063206830006008002204200000208002020
000888000E88880D362286B11B867823A5C0118BB807F0F0FF0FA000010000184000D000068000
348000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hy
droxy-3-phenyl-propyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14
.012,20]icosa-8(20),9,11-trien-11-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hy
droxy-3-phenylpropyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.
012,20]eicosa-8(20),9,11-trien-11-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,6R,14R,15R,16
R)-5-(cyclopropylmethyl)-16-[(1R)-1-hydroxy-3-phenylpropyl]-15-meth
oxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hy
droxy-3-phenylpropyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.
012,20]icosa-8(20),9,11-trien-11-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16
-[(1R)-1-oxidanyl-3-phenyl-propyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,1
4.012,20]icosa-8(20),9,11-trien-11-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hy
droxy-3-phenyl-propyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14
.012,20]eicosa-8(20),9,11-trien-11-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H39NO4/c1-36-32-14-13-30(18-23(32)24(34)11-9-2
0-5-3-2-4-6-20)26-17-22-10-12-25(35)28-27(22)31(30,29(32)37-28)15-16-33(26)19-
21-7-8-21/h2-6,10,12,21,23-24,26,29,34-35H,7-9,11,13-19H2,1H3/t23-,24-,26-,29-
,30-,31+,32-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LPZQCVYGXQRQQM-SSJILJQQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 54, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "501.28790873"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H39NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "501.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC12CCC3(CC1C(CCC4=CC=CC=C4)O)C5CC6=C7C3(C2OC7=C(C=C6)O)C
CN5CC8CC8"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](CCC4=CC=CC=C4)O)[C@H]5CC6=
C7[C@]3([C@H]2OC7=C(C=C6)O)CCN5CC8CC8"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 622, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "501.28790873"
}
},
count {
heavy-atom 37,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}