PC-Compounds ::= {
{
id {
id cid 439653
},
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
},
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,
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
18,
18,
19,
19,
20,
21,
21,
23,
23,
23,
24,
24,
24
},
aid2 {
17,
23,
16,
40,
20,
44,
22,
24,
6,
8,
12,
7,
11,
25,
10,
13,
9,
26,
27,
10,
28,
29,
15,
14,
30,
31,
32,
33,
34,
16,
35,
18,
19,
17,
36,
17,
20,
37,
21,
38,
22,
22,
39,
41,
42,
43,
45,
46,
47
},
order {
single,
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 11,
bottom 7,
below 25,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 71777, 10, -4 },
{ 89212, 10, -4 },
{ 63981, 10, -4 },
{ 5492, 10, -3 },
{ 45981, 10, -4 },
{ 63981, 10, -4 },
{ 5492, 10, -3 },
{ 45981, 10, -4 },
{ 54804, 10, -4 },
{ 72622, 10, -4 },
{ 3732, 10, -3 },
{ 63406, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63291, 10, -4 },
{ 72124, 10, -4 },
{ 71893, 10, -4 },
{ 80726, 10, -4 },
{ 8061, 10, -3 },
{ 2, 10, 0 },
{ 9793, 10, -3 },
{ 60259, 10, -4 },
{ 70089, 10, -4 },
{ 66071, 10, -4 },
{ 58856, 10, -4 },
{ 50874, 10, -4 },
{ 48712, 10, -4 },
{ 52617, 10, -4 },
{ 69501, 10, -4 },
{ 77979, 10, -4 },
{ 75742, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 57886, 10, -4 },
{ 72196, 10, -4 },
{ 86131, 10, -4 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 66372, 10, -4 },
{ 100967, 10, -4 },
{ 103334, 10, -4 },
{ 94892, 10, -4 }
},
y {
{ 26791, 10, -4 },
{ 6791, 10, -4 },
{ -33753, 10, -4 },
{ -23954, 10, -4 },
{ 11583, 10, -4 },
{ 6444, 10, -4 },
{ 11791, 10, -4 },
{ 21999, 10, -4 },
{ 27138, 10, -4 },
{ 21791, 10, -4 },
{ -3555, 10, -4 },
{ 6549, 10, -4 },
{ 6791, 10, -4 },
{ -8655, 10, -4 },
{ 26791, 10, -4 },
{ 11791, 10, -4 },
{ 21791, 10, -4 },
{ -18654, 10, -4 },
{ -3755, 10, -4 },
{ -23754, 10, -4 },
{ -8855, 10, -4 },
{ -18854, 10, -4 },
{ 36791, 10, -4 },
{ -19055, 10, -4 },
{ 3293, 10, -4 },
{ 20938, 10, -4 },
{ 27836, 10, -4 },
{ 31928, 10, -4 },
{ 31836, 10, -4 },
{ -2408, 10, -4 },
{ -9356, 10, -4 },
{ 1192, 10, -4 },
{ 3429, 10, -4 },
{ 11907, 10, -4 },
{ 591, 10, -4 },
{ 32991, 10, -4 },
{ -21692, 10, -4 },
{ 2444, 10, -4 },
{ -5817, 10, -4 },
{ 591, 10, -4 },
{ 36791, 10, -4 },
{ 42991, 10, -4 },
{ 36791, 10, -4 },
{ -36791, 10, -4 },
{ -2446, 10, -3 },
{ -16017, 10, -4 },
{ -1365, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
7,
10,
13,
14,
14,
15,
16,
18,
19,
20,
21
},
aid2 {
11,
10,
13,
15,
16,
18,
19,
17,
17,
20,
21,
22,
22
}
}
}
}
}
},
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 { 407, 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 2
},
{
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 '00000371E07A38000000000000000000000000000000000000003C60
80000000000000B14000001E00000800000C2CC198063206830006008002204200008208002020
000888000E8C880D262286B11B84702B64C0118BB807B0D0F30EA0000100001040004000020000
208000000000000000'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)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-me
thyl-3,4-dihydro-1H-isoquinolin-7-ol"
},
{
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)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-met
hyl-3,4-dihydro-1H-isoquinolin-7-ol"
},
{
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)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methox
y-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol"
},
{
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)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-met
hyl-3,4-dihydro-1H-isoquinolin-7-ol"
},
{
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)-6-methoxy-1-[(4-methoxy-3-oxidanyl-phenyl)methyl]-2-m
ethyl-3,4-dihydro-1H-isoquinolin-7-ol"
},
{
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)-1-(3-hydroxy-4-methoxy-benzyl)-6-methoxy-2-methyl-3,4
-dihydro-1H-isoquinolin-7-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)
15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BHLYRWXGMIUIHG-HNNXBMFYSA-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 "329.16270821"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H23NO4"
},
{
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 "CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC"
},
{
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 { 622, 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 "329.16270821"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}