PC-Compounds ::= {
{
id {
id cid 5480230
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
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20,
21,
22,
23,
24,
25,
26,
27,
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29,
30,
31,
32,
33,
34,
35,
36,
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38,
39,
40,
41,
42,
43,
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45,
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47,
48,
49,
50,
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54,
55,
56,
57,
58,
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60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
element {
o,
o,
o,
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,
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,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
34,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
46,
47,
48,
49
},
aid2 {
14,
34,
15,
35,
12,
75,
13,
76,
46,
91,
47,
92,
16,
30,
36,
17,
31,
37,
24,
25,
70,
12,
14,
22,
26,
13,
15,
23,
27,
16,
18,
17,
19,
24,
50,
25,
51,
28,
52,
29,
53,
20,
54,
55,
21,
56,
57,
21,
24,
25,
30,
58,
59,
31,
60,
61,
32,
34,
33,
35,
32,
62,
63,
33,
64,
65,
66,
67,
68,
69,
44,
45,
46,
47,
38,
71,
72,
39,
73,
74,
40,
41,
77,
42,
43,
78,
41,
79,
80,
81,
82,
43,
83,
84,
85,
86,
48,
87,
49,
88,
48,
49,
89,
90
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 12,
top 14,
bottom 22,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 13,
top 15,
bottom 23,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 10,
bottom 16,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 11,
bottom 17,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 24,
bottom 10,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 25,
bottom 11,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 7,
top 12,
bottom 28,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 13,
bottom 29,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
conformers {
{
x {
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},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
12,
13,
14,
15,
16,
17,
20,
20,
21,
26,
26,
27,
27,
32,
33,
34,
35,
44,
45,
46,
47
},
aid2 {
24,
25,
22,
23,
3,
4,
50,
51,
52,
53,
21,
24,
25,
32,
34,
33,
35,
44,
45,
46,
47,
48,
49,
48,
49
}
}
}
}
}
},
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 { 134, 10, 1 }
},
{
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 8
},
{
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 5
},
{
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 4
},
{
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 '00000371F07F38000000000000000000000018300001624480003C78
C1830000162C58F1D000001E00100800000F7CE19E06308693C99600A003246244048288202120
200899203ECC980F2662C6B19B87782BE5D011DBF807F0F0FF0FA000010000184000D080069000
34A000000000000000'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,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)
-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.0
7,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-
octaene-2,7,17,27-tetrol"
},
{
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,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)
-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.0
7,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-
octaene-2,7,17,27-tetrol"
},
{
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,7S,8S,12R,20R
,24R,32R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-
triazaundecacyclo[24.9.1.18,14.01,24.02,32.0<
SUP>4,23.05,21.07,12.08,20.030,36<
/SUP>.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-o
ctaene-2,7,17,27-tetrol"
},
{
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,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)
-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.0
7,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-
octaene-2,7,17,27-tetrol"
},
{
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,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)
-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.0
7,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-
octaene-2,7,17,27-tetrol"
},
{
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,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)
-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.0
7,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-
octaene-2,7,17,27-tetrol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-
40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(2
4)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28
,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "APSUXPSYBJVPPS-YAUKWVCOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 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 "661.31518610"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H43N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "661.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C
9C12CCN(C(C1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O
)O5)O)C8=C(N6)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1"
},
{
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 { 122, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "661.31518610"
}
},
count {
heavy-atom 49,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}