PC-Compounds ::= {
{
id {
id cid 6321408
},
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
},
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,
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,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
9,
21,
8,
30,
18,
57,
27,
75,
12,
19,
22,
7,
11,
12,
13,
9,
15,
16,
9,
10,
14,
35,
11,
18,
36,
37,
38,
17,
39,
14,
40,
41,
42,
43,
19,
44,
45,
20,
21,
20,
46,
47,
23,
25,
48,
49,
26,
27,
24,
50,
51,
32,
33,
34,
28,
29,
52,
53,
54,
55,
31,
56,
31,
29,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
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,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 12,
bottom 11,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 15,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 9,
bottom 10,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 7,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 18,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 6,
bottom 17,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 10,
bottom 23,
below 25,
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
},
conformers {
{
x {
{ 50395, 10, -4 },
{ 79202, 10, -4 },
{ 57551, 10, -4 },
{ 262, 10, -2 },
{ 60154, 10, -4 },
{ 60154, 10, -4 },
{ 55328, 10, -4 },
{ 69805, 10, -4 },
{ 60154, 10, -4 },
{ 63478, 10, -4 },
{ 67124, 10, -4 },
{ 55328, 10, -4 },
{ 69805, 10, -4 },
{ 74631, 10, -4 },
{ 50503, 10, -4 },
{ 45677, 10, -4 },
{ 45677, 10, -4 },
{ 60514, 10, -4 },
{ 50395, 10, -4 },
{ 40851, 10, -4 },
{ 40851, 10, -4 },
{ 6922, 10, -3 },
{ 65927, 10, -4 },
{ 70098, 10, -4 },
{ 51624, 10, -4 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 7584, 10, -3 },
{ 65878, 10, -4 },
{ 86863, 10, -4 },
{ 26374, 10, -4 },
{ 71339, 10, -4 },
{ 6135, 10, -3 },
{ 75915, 10, -4 },
{ 67294, 10, -4 },
{ 57726, 10, -4 },
{ 72565, 10, -4 },
{ 70294, 10, -4 },
{ 6329, 10, -3 },
{ 75631, 10, -4 },
{ 68728, 10, -4 },
{ 7938, 10, -3 },
{ 7938, 10, -3 },
{ 44668, 10, -4 },
{ 56487, 10, -4 },
{ 46754, 10, -4 },
{ 39851, 10, -4 },
{ 51109, 10, -4 },
{ 44205, 10, -4 },
{ 7082, 10, -3 },
{ 75397, 10, -4 },
{ 75923, 10, -4 },
{ 54461, 10, -4 },
{ 46111, 10, -4 },
{ 48786, 10, -4 },
{ 281, 10, -2 },
{ 51504, 10, -4 },
{ 81457, 10, -4 },
{ 77448, 10, -4 },
{ 65342, 10, -4 },
{ 59888, 10, -4 },
{ 90848, 10, -4 },
{ 91612, 10, -4 },
{ 82877, 10, -4 },
{ 20174, 10, -4 },
{ 66126, 10, -4 },
{ 74695, 10, -4 },
{ 76553, 10, -4 },
{ 55837, 10, -4 },
{ 58512, 10, -4 },
{ 66862, 10, -4 },
{ 76214, 10, -4 },
{ 82108, 10, -4 },
{ 75616, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -24032, 10, -4 },
{ -20798, 10, -4 },
{ -31552, 10, -4 },
{ -26038, 10, -4 },
{ 16055, 10, -4 },
{ -661, 10, -4 },
{ -9019, 10, -4 },
{ -17378, 10, -4 },
{ -17378, 10, -4 },
{ -12451, 10, -4 },
{ -5159, 10, -4 },
{ 7697, 10, -4 },
{ -661, 10, -4 },
{ -9019, 10, -4 },
{ -661, 10, -4 },
{ -9019, 10, -4 },
{ 7697, 10, -4 },
{ -22002, 10, -4 },
{ 1779, 10, -3 },
{ -661, 10, -4 },
{ -17378, 10, -4 },
{ 20275, 10, -4 },
{ -30411, 10, -4 },
{ 30237, 10, -4 },
{ -17425, 10, -4 },
{ -661, 10, -4 },
{ -17378, 10, -4 },
{ 38424, 10, -4 },
{ 39303, 10, -4 },
{ -1437, 10, -3 },
{ -9019, 10, -4 },
{ -3882, 10, -3 },
{ -39303, 10, -4 },
{ -29929, 10, -4 },
{ -21989, 10, -4 },
{ -10138, 10, -4 },
{ -8132, 10, -4 },
{ 17, 10, -3 },
{ 4721, 10, -4 },
{ 1459, 10, -4 },
{ 5445, 10, -4 },
{ -13005, 10, -4 },
{ -5034, 10, -4 },
{ 1437, 10, -4 },
{ 961, 10, -4 },
{ 13803, 10, -4 },
{ 9818, 10, -4 },
{ 23949, 10, -4 },
{ 18129, 10, -4 },
{ 14286, 10, -4 },
{ 20812, 10, -4 },
{ 28112, 10, -4 },
{ -11913, 10, -4 },
{ -14588, 10, -4 },
{ -22938, 10, -4 },
{ 4708, 10, -4 },
{ -32922, 10, -4 },
{ 358, 10, -2 },
{ 44412, 10, -4 },
{ 4548, 10, -3 },
{ 37702, 10, -4 },
{ -19119, 10, -4 },
{ -10385, 10, -4 },
{ -962, 10, -3 },
{ -9019, 10, -4 },
{ -42176, 10, -4 },
{ -44034, 10, -4 },
{ -35465, 10, -4 },
{ -36465, 10, -4 },
{ -44815, 10, -4 },
{ -4214, 10, -3 },
{ -36122, 10, -4 },
{ -2963, 10, -3 },
{ -23736, 10, -4 },
{ -26038, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
12,
16,
16,
18,
20,
21,
26,
27
},
aid2 {
11,
15,
10,
35,
39,
20,
21,
3,
26,
27,
31,
31
}
}
}
}
}
},
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 { 869, 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 5
},
{
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 '00000371F07A38000000000000000000000018000001200000003C60
C1830000160048F10000001E00000800000F7CE198063206830006008002204200000208002020
000888000E88880D262286B11B867823A5C0118BB807F0F0FF0FA000010000184000D000068000
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,16R)-5-(cyclopropylmethyl)-16-[(1S)-1-hydrox
y-1,2,2-trimethyl-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,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydrox
y-3,3-dimethylbutan-2-yl]-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,16R)-5-(c
yclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-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 "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydrox
y-3,3-dimethylbutan-2-yl]-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,16R)-5-(cyclopropylmethyl)-16-[(2S)-3,3-dime
thyl-2-oxidanyl-butan-2-yl]-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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-16-[(1S)-1-hydrox
y-1,2,2-trimethyl-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/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,
33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8
-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RMRJXGBAOAMLHD-MLLHIGKASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "467.30355879"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H41NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "467.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC
7CC7)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=
C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "467.30355879"
}
},
count {
heavy-atom 34,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}