PC-Compounds ::= {
{
id {
id cid 122324
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20
},
aid2 {
5,
6,
12,
35,
14,
37,
11,
31,
32,
7,
10,
21,
9,
11,
22,
8,
23,
24,
9,
12,
13,
16,
17,
25,
26,
14,
15,
27,
15,
28,
18,
29,
19,
30,
20,
33,
20,
34,
36
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 10,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 11,
bottom 9,
below 22,
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
},
conformers {
{
x {
{ 69343, 10, -4 },
{ 43198, 10, -4 },
{ 25381, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 78003, 10, -4 },
{ 60682, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 86663, 10, -4 },
{ 78003, 10, -4 },
{ 95323, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 69343, 10, -4 },
{ 66052, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 54577, 10, -4 },
{ 58562, 10, -4 },
{ 43154, 10, -4 },
{ 28665, 10, -4 },
{ 86663, 10, -4 },
{ 72634, 10, -4 },
{ 69343, 10, -4 },
{ 74712, 10, -4 },
{ 100693, 10, -4 },
{ 86663, 10, -4 },
{ 37865, 10, -4 },
{ 100693, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -19, 10, -2 },
{ 23446, 10, -4 },
{ 13342, 10, -4 },
{ -219, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 131, 10, -2 },
{ 81, 10, -2 },
{ -19, 10, -2 },
{ 131, 10, -2 },
{ -169, 10, -2 },
{ 13447, 10, -4 },
{ -7247, 10, -4 },
{ 8308, 10, -4 },
{ -2108, 10, -4 },
{ 81, 10, -2 },
{ 231, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 231, 10, -2 },
{ 143, 10, -2 },
{ -1, 10, 0 },
{ 1785, 10, -3 },
{ 1785, 10, -3 },
{ -15823, 10, -4 },
{ -22726, 10, -4 },
{ -13446, 10, -4 },
{ -5229, 10, -4 },
{ 19, 10, -2 },
{ 262, 10, -2 },
{ -281, 10, -2 },
{ -188, 10, -2 },
{ 1, 10, 0 },
{ 343, 10, -2 },
{ 26608, 10, -4 },
{ 262, 10, -2 },
{ 10262, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
8,
8,
9,
10,
10,
12,
13,
14,
16,
17,
18,
19
},
aid2 {
10,
11,
9,
12,
13,
16,
17,
14,
15,
15,
18,
19,
20,
20
}
}
}
}
}
},
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 { 319, 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
80000000000000914000001E00100800000C14E198063006804006008002204200000200002020
000888800688880B262282B11B83700124D01109B807D0F0FC0EA0000100001840004000020000
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)-1-(aminomethyl)-3-phenyl-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)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyr
an-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)-1-(aminomethyl)-3-phenyl-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)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen
e-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)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen
e-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)-1-(aminomethyl)-3-phenyl-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/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(
20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SUHGRZPINGKYNV-GJZGRUSLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "271.12084340"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H17NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "271.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(OC(C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3"
},
{
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)C3=CC=CC=C3"
},
{
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 "271.12084340"
}
},
count {
heavy-atom 20,
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 19
}
}
}