PC-Compounds ::= {
{
id {
id cid 71625279
},
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,
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,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35
},
aid2 {
9,
21,
8,
29,
20,
61,
26,
76,
10,
18,
22,
7,
10,
11,
13,
9,
15,
16,
9,
12,
14,
36,
17,
37,
12,
38,
39,
20,
40,
14,
41,
42,
43,
44,
18,
45,
46,
19,
21,
19,
47,
48,
49,
50,
25,
23,
51,
26,
24,
52,
53,
30,
31,
54,
27,
28,
55,
32,
56,
32,
28,
57,
58,
59,
60,
62,
63,
64,
33,
65,
66,
34,
67,
68,
69,
35,
70,
71,
35,
72,
73,
74,
75
},
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,
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
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 11,
below 13,
parity clockwise,
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 12,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 7,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 6,
bottom 17,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 20,
bottom 11,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 23,
bottom 12,
below 51,
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 {
{ 50395, 10, -4 },
{ 74805, 10, -4 },
{ 47507, 10, -4 },
{ 262, 10, -2 },
{ 60154, 10, -4 },
{ 60154, 10, -4 },
{ 55328, 10, -4 },
{ 69805, 10, -4 },
{ 60154, 10, -4 },
{ 55328, 10, -4 },
{ 67124, 10, -4 },
{ 63478, 10, -4 },
{ 69805, 10, -4 },
{ 74631, 10, -4 },
{ 50503, 10, -4 },
{ 45677, 10, -4 },
{ 45677, 10, -4 },
{ 50395, 10, -4 },
{ 40851, 10, -4 },
{ 57427, 10, -4 },
{ 40851, 10, -4 },
{ 6922, 10, -3 },
{ 61296, 10, -4 },
{ 70098, 10, -4 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 7584, 10, -3 },
{ 65878, 10, -4 },
{ 84805, 10, -4 },
{ 71218, 10, -4 },
{ 55245, 10, -4 },
{ 26374, 10, -4 },
{ 75087, 10, -4 },
{ 59115, 10, -4 },
{ 69036, 10, -4 },
{ 65287, 10, -4 },
{ 6329, 10, -3 },
{ 72565, 10, -4 },
{ 70294, 10, -4 },
{ 56262, 10, -4 },
{ 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 },
{ 55028, 10, -4 },
{ 7082, 10, -3 },
{ 75397, 10, -4 },
{ 65048, 10, -4 },
{ 75923, 10, -4 },
{ 281, 10, -2 },
{ 81457, 10, -4 },
{ 77448, 10, -4 },
{ 65342, 10, -4 },
{ 59888, 10, -4 },
{ 43755, 10, -4 },
{ 84805, 10, -4 },
{ 91005, 10, -4 },
{ 84805, 10, -4 },
{ 77264, 10, -4 },
{ 70918, 10, -4 },
{ 51036, 10, -4 },
{ 50032, 10, -4 },
{ 20174, 10, -4 },
{ 79297, 10, -4 },
{ 80301, 10, -4 },
{ 53068, 10, -4 },
{ 59414, 10, -4 },
{ 67199, 10, -4 },
{ 74548, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -19646, 10, -4 },
{ -21651, 10, -4 },
{ -14766, 10, -4 },
{ -21651, 10, -4 },
{ 20442, 10, -4 },
{ 3725, 10, -4 },
{ -4633, 10, -4 },
{ -12991, 10, -4 },
{ -12991, 10, -4 },
{ 12084, 10, -4 },
{ -772, 10, -4 },
{ -8064, 10, -4 },
{ 3725, 10, -4 },
{ -4633, 10, -4 },
{ 3725, 10, -4 },
{ -4633, 10, -4 },
{ 12084, 10, -4 },
{ 22176, 10, -4 },
{ 3725, 10, -4 },
{ -16026, 10, -4 },
{ -12991, 10, -4 },
{ 24662, 10, -4 },
{ -25247, 10, -4 },
{ 34623, 10, -4 },
{ 3725, 10, -4 },
{ -12991, 10, -4 },
{ 42811, 10, -4 },
{ 43689, 10, -4 },
{ -21652, 10, -4 },
{ -26506, 10, -4 },
{ -33208, 10, -4 },
{ -4633, 10, -4 },
{ -35727, 10, -4 },
{ -4243, 10, -3 },
{ -43689, 10, -4 },
{ -19766, 10, -4 },
{ 9107, 10, -4 },
{ -3745, 10, -4 },
{ 4556, 10, -4 },
{ -3572, 10, -4 },
{ 5846, 10, -4 },
{ 9831, 10, -4 },
{ -8618, 10, -4 },
{ -648, 10, -4 },
{ 5823, 10, -4 },
{ 5347, 10, -4 },
{ 18189, 10, -4 },
{ 14204, 10, -4 },
{ 28335, 10, -4 },
{ 22516, 10, -4 },
{ -10308, 10, -4 },
{ 18672, 10, -4 },
{ 25198, 10, -4 },
{ -20311, 10, -4 },
{ 32499, 10, -4 },
{ 9095, 10, -4 },
{ 40187, 10, -4 },
{ 48798, 10, -4 },
{ 49866, 10, -4 },
{ 42088, 10, -4 },
{ -19702, 10, -4 },
{ -27851, 10, -4 },
{ -21652, 10, -4 },
{ -15452, 10, -4 },
{ -25136, 10, -4 },
{ -20314, 10, -4 },
{ -28657, 10, -4 },
{ -36564, 10, -4 },
{ -4633, 10, -4 },
{ -40279, 10, -4 },
{ -32372, 10, -4 },
{ -438, 10, -2 },
{ -48622, 10, -4 },
{ -49611, 10, -4 },
{ -46527, 10, -4 },
{ -21651, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
10,
12,
16,
16,
19,
20,
21,
25,
26
},
aid2 {
11,
15,
2,
36,
37,
40,
19,
21,
25,
3,
26,
32,
32
}
}
}
}
}
},
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 { 857, 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 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 "2021.05.07"
},
value binary '00000371F07A38000000000000000000000018000001200000003C60
C1830000160048F10000001E00000800000F7CE198063206830006008002204200000208002020
000888000E88880D362286B11B867823A5C0118BB807F0F0FF0FA000010000184000D000068000
348000000000000000'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 "(1S,2S,6R,14R,15R,16R)-16-[(S)-cyclohexyl(hydroxy)methyl]-
5-(cyclopropylmethyl)-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 "2021.05.07"
},
value sval "(1S,2S,6R,14R,15R,16R)-16-[(S)-cyclohexyl(hydroxy)methyl]-
5-(cyclopropylmethyl)-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 "2021.05.07"
},
value sval "(1S,2S,6R,14R,15R,16
R)-16-[(S)-cyclohexyl(hydroxy)methyl]-5-(cyclopropylmethyl)-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 "2021.05.07"
},
value sval "(1S,2S,6R,14R,15R,16R)-16-[(S)-cyclohexyl(hydroxy)methyl]-
5-(cyclopropylmethyl)-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 "2021.05.07"
},
value sval "(1S,2S,6R,14R,15R,16R)-16-[(S)-cyclohexyl(oxidanyl)methyl]
-5-(cyclopropylmethyl)-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 "2021.05.07"
},
value sval "(1S,2S,6R,14R,15R,16R)-16-[(S)-cyclohexyl(hydroxy)methyl]-
5-(cyclopropylmethyl)-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 "2021.05.07"
},
value sval "InChI=1S/C30H41NO4/c1-34-30-12-11-28(16-21(30)25(33)19-5-3
-2-4-6-19)23-15-20-9-10-22(32)26-24(20)29(28,27(30)35-26)13-14-31(23)17-18-7-8
-18/h9-10,18-19,21,23,25,27,32-33H,2-8,11-17H2,1H3/t21-,23-,25+,27-,28-,29+,30
-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UFQCIXPQGNXIEB-RNOORVPFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "479.30355879"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H41NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC12CCC3(CC1C(C4CCCCC4)O)C5CC6=C7C3(C2OC7=C(C=C6)O)CCN5CC
8CC8"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CO[C@]12CC[C@@]3(C[C@@H]1[C@H](C4CCCCC4)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 "2021.05.07"
},
value fval { 622, 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 "479.30355879"
}
},
count {
heavy-atom 35,
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
}
}
}