PC-Compounds ::= {
{
id {
id cid 71625027
},
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,
77,
78,
79
},
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,
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,
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,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36
},
aid2 {
8,
21,
9,
29,
20,
67,
26,
73,
10,
18,
22,
7,
10,
11,
13,
8,
15,
16,
9,
37,
12,
14,
17,
38,
12,
39,
40,
20,
41,
14,
42,
43,
44,
45,
18,
46,
47,
19,
21,
19,
48,
49,
50,
51,
25,
24,
52,
26,
23,
53,
54,
27,
28,
55,
31,
56,
57,
30,
58,
30,
28,
59,
60,
61,
62,
63,
64,
65,
66,
32,
33,
68,
34,
69,
70,
35,
71,
72,
36,
74,
75,
36,
76,
77,
78,
79
},
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,
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 37,
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 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 20,
bottom 11,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 12,
bottom 24,
below 52,
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,
77,
78,
79
},
conformers {
{
x {
{ 50395, 10, -4 },
{ 74805, 10, -4 },
{ 47507, 10, -4 },
{ 262, 10, -2 },
{ 60154, 10, -4 },
{ 60154, 10, -4 },
{ 55328, 10, -4 },
{ 60154, 10, -4 },
{ 69805, 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 },
{ 70098, 10, -4 },
{ 61296, 10, -4 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 7584, 10, -3 },
{ 65878, 10, -4 },
{ 84805, 10, -4 },
{ 26374, 10, -4 },
{ 55245, 10, -4 },
{ 45326, 10, -4 },
{ 59115, 10, -4 },
{ 39275, 10, -4 },
{ 53065, 10, -4 },
{ 43145, 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 },
{ 75923, 10, -4 },
{ 65506, 10, -4 },
{ 6651, 10, -3 },
{ 281, 10, -2 },
{ 81457, 10, -4 },
{ 77448, 10, -4 },
{ 65342, 10, -4 },
{ 59888, 10, -4 },
{ 84805, 10, -4 },
{ 91005, 10, -4 },
{ 84805, 10, -4 },
{ 20174, 10, -4 },
{ 43755, 10, -4 },
{ 52846, 10, -4 },
{ 47162, 10, -4 },
{ 39813, 10, -4 },
{ 63325, 10, -4 },
{ 64329, 10, -4 },
{ 2, 10, 0 },
{ 35065, 10, -4 },
{ 34062, 10, -4 },
{ 51228, 10, -4 },
{ 58577, 10, -4 },
{ 37098, 10, -4 },
{ 43444, 10, -4 }
},
y {
{ -16295, 10, -4 },
{ -183, 10, -2 },
{ -11415, 10, -4 },
{ -183, 10, -2 },
{ 23793, 10, -4 },
{ 7077, 10, -4 },
{ -1282, 10, -4 },
{ -964, 10, -3 },
{ -964, 10, -3 },
{ 15435, 10, -4 },
{ 2579, 10, -4 },
{ -4713, 10, -4 },
{ 7077, 10, -4 },
{ -1282, 10, -4 },
{ 7077, 10, -4 },
{ -1282, 10, -4 },
{ 15435, 10, -4 },
{ 25528, 10, -4 },
{ 7077, 10, -4 },
{ -12674, 10, -4 },
{ -964, 10, -3 },
{ 28013, 10, -4 },
{ 37974, 10, -4 },
{ -21896, 10, -4 },
{ 7077, 10, -4 },
{ -964, 10, -3 },
{ 46162, 10, -4 },
{ 4704, 10, -3 },
{ -183, 10, -2 },
{ -1282, 10, -4 },
{ -29858, 10, -4 },
{ -28599, 10, -4 },
{ -39079, 10, -4 },
{ -36561, 10, -4 },
{ -4704, 10, -3 },
{ -45781, 10, -4 },
{ -16415, 10, -4 },
{ 12458, 10, -4 },
{ -394, 10, -4 },
{ 7908, 10, -4 },
{ -221, 10, -4 },
{ 9197, 10, -4 },
{ 13182, 10, -4 },
{ -5267, 10, -4 },
{ 2704, 10, -4 },
{ 9175, 10, -4 },
{ 8699, 10, -4 },
{ 21541, 10, -4 },
{ 17556, 10, -4 },
{ 31686, 10, -4 },
{ 25867, 10, -4 },
{ -6957, 10, -4 },
{ 22023, 10, -4 },
{ 28549, 10, -4 },
{ 3585, 10, -3 },
{ -26447, 10, -4 },
{ -1854, 10, -3 },
{ 12446, 10, -4 },
{ 43538, 10, -4 },
{ 5215, 10, -3 },
{ 53217, 10, -4 },
{ 4544, 10, -3 },
{ -245, 10, -2 },
{ -183, 10, -2 },
{ -121, 10, -2 },
{ -1282, 10, -4 },
{ -16351, 10, -4 },
{ -24141, 10, -4 },
{ -22677, 10, -4 },
{ -25762, 10, -4 },
{ -4363, 10, -3 },
{ -35723, 10, -4 },
{ -183, 10, -2 },
{ -32009, 10, -4 },
{ -39916, 10, -4 },
{ -52962, 10, -4 },
{ -49878, 10, -4 },
{ -47152, 10, -4 },
{ -51974, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
10,
12,
16,
16,
19,
20,
21,
25,
26
},
aid2 {
11,
15,
37,
2,
38,
41,
19,
21,
25,
3,
26,
30,
30
}
}
}
}
}
},
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 { 873, 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 '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-[(1R)-2-cyclohexyl-1-hydroxy-eth
yl]-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-[(1R)-2-cyclohexyl-1-hydroxyethy
l]-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-[(1R)-2-cyclohexyl-1-hydroxyethyl]-5-(cyclopropylmethyl)-15-m
ethoxy-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-[(1R)-2-cyclohexyl-1-hydroxyethy
l]-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-[(1R)-2-cyclohexyl-1-oxidanyl-et
hyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.0
2,14.012,20]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-[(1R)-2-cyclohexyl-1-hydroxy-eth
yl]-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/C31H43NO4/c1-35-31-12-11-29(17-22(31)24(34)15-19-
5-3-2-4-6-19)25-16-21-9-10-23(33)27-26(21)30(29,28(31)36-27)13-14-32(25)18-20-
7-8-20/h9-10,19-20,22,24-25,28,33-34H,2-8,11-18H2,1H3/t22-,24-,25-,28-,29-,30+
,31-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CJVVNMVLRRLQPI-FILMBXGFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 62, 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 "493.31920885"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H43NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.7"
},
{
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(CC4CCCCC4)O)C5CC6=C7C3(C2OC7=C(C=C6)O)CCN5C
C8CC8"
},
{
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](CC4CCCCC4)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 "493.31920885"
}
},
count {
heavy-atom 36,
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
}
}
}