PC-Compounds ::= {
{
id {
id cid 5311304
},
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
},
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,
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,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26
},
aid2 {
9,
18,
7,
42,
13,
51,
24,
53,
8,
15,
19,
7,
9,
10,
11,
8,
12,
14,
27,
13,
28,
15,
29,
30,
17,
18,
16,
31,
32,
16,
33,
17,
34,
35,
36,
37,
38,
39,
21,
24,
20,
40,
41,
22,
23,
43,
26,
44,
25,
45,
46,
25,
47,
48,
26,
49,
50,
52
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 10,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 6,
bottom 8,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 13,
bottom 6,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 16,
bottom 9,
below 33,
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
},
conformers {
{
x {
{ 22314, 10, -4 },
{ 51561, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 61607, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 5337, 10, -3 },
{ 2866, 10, -3 },
{ 42392, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 5337, 10, -3 },
{ 55918, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 68418, 10, -4 },
{ 78164, 10, -4 },
{ 45133, 10, -4 },
{ 86639, 10, -4 },
{ 83473, 10, -4 },
{ 2866, 10, -3 },
{ 91948, 10, -4 },
{ 36897, 10, -4 },
{ 56284, 10, -4 },
{ 20496, 10, -4 },
{ 4376, 10, -3 },
{ 36795, 10, -4 },
{ 47254, 10, -4 },
{ 51239, 10, -4 },
{ 2866, 10, -3 },
{ 59476, 10, -4 },
{ 5549, 10, -3 },
{ 6184, 10, -3 },
{ 54989, 10, -4 },
{ 32912, 10, -4 },
{ 40882, 10, -4 },
{ 63215, 10, -4 },
{ 70834, 10, -4 },
{ 52638, 10, -4 },
{ 77134, 10, -4 },
{ 50503, 10, -4 },
{ 83348, 10, -4 },
{ 91893, 10, -4 },
{ 86765, 10, -4 },
{ 78219, 10, -4 },
{ 97202, 10, -4 },
{ 95239, 10, -4 },
{ 2, 10, 0 },
{ 36897, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 528, 10, -4 },
{ -17171, 10, -4 },
{ -24021, 10, -4 },
{ 24021, 10, -4 },
{ -9511, 10, -4 },
{ -4755, 10, -4 },
{ -9511, 10, -4 },
{ -4755, 10, -4 },
{ -9511, 10, -4 },
{ 2219, 10, -4 },
{ 4755, 10, -4 },
{ -19022, 10, -4 },
{ -19022, 10, -4 },
{ 4755, 10, -4 },
{ 2219, 10, -4 },
{ -23777, 10, -4 },
{ 9511, 10, -4 },
{ 9511, 10, -4 },
{ -16832, 10, -4 },
{ -14594, 10, -4 },
{ 19022, 10, -4 },
{ -19902, 10, -4 },
{ -6119, 10, -4 },
{ 19022, 10, -4 },
{ -11428, 10, -4 },
{ 23777, 10, -4 },
{ -1274, 10, -3 },
{ -11875, 10, -4 },
{ 8266, 10, -4 },
{ 4887, 10, -4 },
{ -24848, 10, -4 },
{ -17945, 10, -4 },
{ -25222, 10, -4 },
{ 3679, 10, -4 },
{ 10581, 10, -4 },
{ 4057, 10, -4 },
{ 8349, 10, -4 },
{ -28526, 10, -4 },
{ -28526, 10, -4 },
{ -20203, 10, -4 },
{ -22542, 10, -4 },
{ -23277, 10, -4 },
{ -20707, 10, -4 },
{ 22122, 10, -4 },
{ -25156, 10, -4 },
{ -23194, 10, -4 },
{ -865, 10, -4 },
{ -2828, 10, -4 },
{ -14719, 10, -4 },
{ -6174, 10, -4 },
{ -30222, 10, -4 },
{ 29977, 10, -4 },
{ 30222, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
11,
11,
13,
17,
18,
21,
24
},
aid2 {
10,
2,
27,
28,
17,
18,
3,
21,
24,
26,
26
}
}
}
}
}
},
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 { 597, 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 3
},
{
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 2
},
{
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 '00000371E07A38000000000000000000000000006001200000003C60
C1000000160048F10000001E00000800000F7CE198063006830006008002204200000208002020
000888000E88880F362286B11B867823A5C0119BB807F0F0FF0FA000010000184000D200069000
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 "(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,1
3-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol"
},
{
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 "(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,1
3-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol"
},
{
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 "(4R,4aS,7S,7aR,1
2bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,1
2-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol"
},
{
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 "(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,1
3-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol"
},
{
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 "(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,1
3-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol"
},
{
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 "(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,1
3-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-
20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6
-11H2/t15-,16+,19-,20-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NETZHAKZCGBWSS-CEDHKZHLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 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 "357.19400834"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H27NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "357.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C
=C6)O)O5)O)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 { 732, 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 "357.19400834"
}
},
count {
heavy-atom 26,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}