PC-Compounds ::= {
{
id {
id cid 6603703
},
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
},
element {
o,
o,
o,
n,
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,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
22,
22,
23,
24
},
aid2 {
15,
18,
21,
50,
23,
51,
20,
48,
49,
9,
10,
11,
15,
9,
12,
13,
25,
10,
12,
14,
26,
11,
13,
14,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
16,
40,
17,
41,
42,
19,
21,
19,
20,
43,
22,
44,
45,
23,
24,
46,
24,
47
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 16,
bottom 5,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 20,
bottom 19,
below 43,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 77712, 10, -4 },
{ 7787, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 59712, 10, -4 },
{ 4444, 10, -3 },
{ 42988, 10, -4 },
{ 59712, 10, -4 },
{ 4444, 10, -3 },
{ 42988, 10, -4 },
{ 53496, 10, -4 },
{ 5135, 10, -3 },
{ 3462, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6911, 10, -3 },
{ 5119, 10, -3 },
{ 69191, 10, -4 },
{ 6017, 10, -3 },
{ 65637, 10, -4 },
{ 43098, 10, -4 },
{ 48064, 10, -4 },
{ 65818, 10, -4 },
{ 61833, 10, -4 },
{ 41003, 10, -4 },
{ 38505, 10, -4 },
{ 40868, 10, -4 },
{ 36882, 10, -4 },
{ 50402, 10, -4 },
{ 58748, 10, -4 },
{ 47651, 10, -4 },
{ 5505, 10, -3 },
{ 29808, 10, -4 },
{ 32689, 10, -4 },
{ 58711, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 3732, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 45785, 10, -4 },
{ 60146, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 83117, 10, -4 },
{ 77894, 10, -4 }
},
y {
{ 976, 10, -4 },
{ 10944, 10, -4 },
{ 31427, 10, -4 },
{ 10976, 10, -4 },
{ -14024, 10, -4 },
{ -28508, 10, -4 },
{ -32859, 10, -4 },
{ -28508, 10, -4 },
{ -18852, 10, -4 },
{ -22406, 10, -4 },
{ -18852, 10, -4 },
{ -37627, 10, -4 },
{ -31535, 10, -4 },
{ -33335, 10, -4 },
{ -4024, 10, -4 },
{ 976, 10, -4 },
{ 10976, 10, -4 },
{ 10976, 10, -4 },
{ 15976, 10, -4 },
{ 15976, 10, -4 },
{ 16044, 10, -4 },
{ 26391, 10, -4 },
{ 2646, 10, -3 },
{ 31668, 10, -4 },
{ -30335, 10, -4 },
{ -38912, 10, -4 },
{ -24947, 10, -4 },
{ -19929, 10, -4 },
{ -13026, 10, -4 },
{ -17245, 10, -4 },
{ -24201, 10, -4 },
{ -13026, 10, -4 },
{ -19929, 10, -4 },
{ -42999, 10, -4 },
{ -40922, 10, -4 },
{ -36511, 10, -4 },
{ -3651, 10, -3 },
{ -29426, 10, -4 },
{ -39227, 10, -4 },
{ -8274, 10, -4 },
{ -485, 10, -3 },
{ 2052, 10, -4 },
{ 7876, 10, -4 },
{ 20725, 10, -4 },
{ 20725, 10, -4 },
{ 29428, 10, -4 },
{ 37868, 10, -4 },
{ 14075, 10, -4 },
{ 4775, 10, -4 },
{ 13982, 10, -4 },
{ 37627, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
17,
17,
18,
19,
21,
22,
23
},
aid2 {
40,
19,
21,
20,
22,
23,
24,
24
}
}
}
}
}
},
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 { 454, 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 4
},
{
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 '00000371E07A30000000000000000000000000000000000000003460
C1830000000000910000001E00100800000F14E198063006804006008002204200000200002020
000888800688880B262282B11B83700124D01109B807D0F0FC0FA0000100001840004000060000
308000000000000000'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 "(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)isochromane-5,6-diol"
},
{
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 "(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-2-b
enzopyran-5,6-diol"
},
{
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 "(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-
dihydro-1H-isochromene-5,6-diol"
},
{
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 "(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-iso
chromene-5,6-diol"
},
{
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 "(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-iso
chromene-5,6-diol"
},
{
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 "(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)isochroman-5,6-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18
(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?
,12?,13?,17-,18-,20?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QLJOSZATCBCBDR-DFKUFRTHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 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 "329.19909372"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H27NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "329.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2CC3CC1CC(C2)(C3)C4CC5=C(C=CC(=C5O)O)C(O4)CN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C34CC5CC(C3)CC(C5)C4"
},
{
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 { 757, 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 "329.19909372"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}