PC-Compounds ::= {
{
id {
id cid 73397
},
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
18,
18,
19,
19,
20,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
16,
23,
17,
24,
20,
25,
22,
26,
6,
8,
13,
7,
11,
27,
10,
12,
9,
28,
29,
10,
30,
31,
15,
14,
32,
33,
16,
34,
35,
36,
37,
18,
19,
17,
38,
17,
20,
39,
21,
40,
22,
22,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 11,
bottom 7,
below 27,
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 {
{ 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 },
{ 3732, 10, -3 },
{ 72622, 10, -4 },
{ 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 },
{ 2, 10, 0 },
{ 6306, 10, -3 },
{ 9793, 10, -3 },
{ 60259, 10, -4 },
{ 70089, 10, -4 },
{ 66071, 10, -4 },
{ 58856, 10, -4 },
{ 50874, 10, -4 },
{ 48712, 10, -4 },
{ 52617, 10, -4 },
{ 3732, 10, -3 },
{ 69501, 10, -4 },
{ 77979, 10, -4 },
{ 75742, 10, -4 },
{ 3732, 10, -3 },
{ 57886, 10, -4 },
{ 72196, 10, -4 },
{ 86131, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 60022, 10, -4 },
{ 57655, 10, -4 },
{ 66097, 10, -4 },
{ 100967, 10, -4 },
{ 103334, 10, -4 },
{ 94892, 10, -4 }
},
y {
{ 7722, 10, -4 },
{ 27722, 10, -4 },
{ -32822, 10, -4 },
{ -23023, 10, -4 },
{ 12514, 10, -4 },
{ 7375, 10, -4 },
{ 12722, 10, -4 },
{ 2293, 10, -3 },
{ 28068, 10, -4 },
{ 22722, 10, -4 },
{ -2624, 10, -4 },
{ 7722, 10, -4 },
{ 748, 10, -3 },
{ -7724, 10, -4 },
{ 27722, 10, -4 },
{ 12722, 10, -4 },
{ 22722, 10, -4 },
{ -17723, 10, -4 },
{ -2824, 10, -4 },
{ -22823, 10, -4 },
{ -7924, 10, -4 },
{ -17924, 10, -4 },
{ -2278, 10, -4 },
{ 37722, 10, -4 },
{ -37722, 10, -4 },
{ -18124, 10, -4 },
{ 4224, 10, -4 },
{ 21869, 10, -4 },
{ 28767, 10, -4 },
{ 32859, 10, -4 },
{ 32766, 10, -4 },
{ -1477, 10, -4 },
{ -8425, 10, -4 },
{ 1522, 10, -4 },
{ 2123, 10, -4 },
{ 436, 10, -3 },
{ 12838, 10, -4 },
{ 33922, 10, -4 },
{ -20761, 10, -4 },
{ 3375, 10, -4 },
{ -4886, 10, -4 },
{ -2278, 10, -4 },
{ -8478, 10, -4 },
{ -2278, 10, -4 },
{ 37722, 10, -4 },
{ 43922, 10, -4 },
{ 37722, 10, -4 },
{ -32317, 10, -4 },
{ -4076, 10, -3 },
{ -43127, 10, -4 },
{ -23529, 10, -4 },
{ -15086, 10, -4 },
{ -12719, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
7,
10,
12,
14,
14,
15,
16,
18,
19,
20,
21
},
aid2 {
11,
10,
12,
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 { 434, 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 0
},
{
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 6
},
{
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
80000000000000B14000001E00000000000C2CC198063206830004008002204200008208002020
000888000E8C880D262284B11B84302A64C0118AA807B0D0F30EA0000100001040004000020000
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-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methy
l-3,4-dihydro-1H-isoquinoline"
},
{
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-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methy
l-3,4-dihydro-1H-isoquinoline"
},
{
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-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-
2-methyl-3,4-dihydro-1H-isoquinoline"
},
{
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-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methy
l-3,4-dihydro-1H-isoquinoline"
},
{
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)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methy
l-3,4-dihydro-1H-isoquinoline"
},
{
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)-6,7-dimethoxy-2-methyl-1-veratryl-3,4-dihydro-1H-isoq
uinoline"
},
{
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/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(1
5)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KGPAYJZAMGEDIQ-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)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)OC)OC)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 { 402, 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 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
}
}
}