PC-Compounds ::= {
{
id {
id cid 68983811
},
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,
54
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
24,
24,
24,
25,
25,
25
},
aid2 {
13,
22,
24,
23,
25,
5,
6,
13,
14,
15,
26,
16,
17,
27,
8,
9,
28,
29,
10,
30,
31,
11,
19,
12,
18,
12,
21,
32,
20,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
20,
45,
22,
46,
47,
23,
48,
23,
49,
50,
51,
52,
53,
54
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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
}
},
stereo {
planar {
left 18,
ltop 10,
lbottom 45,
right 20,
rtop 13,
rbottom 47,
parity any,
type planar
}
},
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,
54
},
conformers {
{
x {
{ 89904, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 98622, 10, -4 },
{ 107263, 10, -4 },
{ 9866, 10, -3 },
{ 5492, 10, -3 },
{ 63981, 10, -4 },
{ 45981, 10, -4 },
{ 63981, 10, -4 },
{ 45981, 10, -4 },
{ 5492, 10, -3 },
{ 89942, 10, -4 },
{ 115942, 10, -4 },
{ 107224, 10, -4 },
{ 10734, 10, -3 },
{ 90019, 10, -4 },
{ 72622, 10, -4 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 107286, 10, -4 },
{ 104018, 10, -4 },
{ 58856, 10, -4 },
{ 50874, 10, -4 },
{ 70089, 10, -4 },
{ 66071, 10, -4 },
{ 54848, 10, -4 },
{ 119021, 10, -4 },
{ 121323, 10, -4 },
{ 112863, 10, -4 },
{ 101024, 10, -4 },
{ 1072, 10, -2 },
{ 113424, 10, -4 },
{ 110419, 10, -4 },
{ 112721, 10, -4 },
{ 10426, 10, -3 },
{ 9314, 10, -3 },
{ 84662, 10, -4 },
{ 86899, 10, -4 },
{ 72598, 10, -4 },
{ 3732, 10, -3 },
{ 81325, 10, -4 },
{ 3732, 10, -3 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 }
},
y {
{ -20121, 10, -4 },
{ 10188, 10, -4 },
{ -9813, 10, -4 },
{ -5154, 10, -4 },
{ -10188, 10, -4 },
{ 4846, 10, -4 },
{ 10534, 10, -4 },
{ 5396, 10, -4 },
{ 5187, 10, -4 },
{ -5021, 10, -4 },
{ -4813, 10, -4 },
{ -10159, 10, -4 },
{ -10121, 10, -4 },
{ -5221, 10, -4 },
{ -20188, 10, -4 },
{ 9812, 10, -4 },
{ 9879, 10, -4 },
{ -10054, 10, -4 },
{ 10188, 10, -4 },
{ -5087, 10, -4 },
{ -9813, 10, -4 },
{ 5187, 10, -4 },
{ -4813, 10, -4 },
{ 20188, 10, -4 },
{ -19812, 10, -4 },
{ -3988, 10, -4 },
{ 1725, 10, -4 },
{ 15324, 10, -4 },
{ 15232, 10, -4 },
{ 4335, 10, -4 },
{ 11232, 10, -4 },
{ -16359, 10, -4 },
{ -10602, 10, -4 },
{ -2142, 10, -4 },
{ 16, 10, -3 },
{ -20164, 10, -4 },
{ -26387, 10, -4 },
{ -20211, 10, -4 },
{ 4431, 10, -4 },
{ 12892, 10, -4 },
{ 15194, 10, -4 },
{ 15236, 10, -4 },
{ 13, 10, -1 },
{ 4522, 10, -4 },
{ -16254, 10, -4 },
{ 16388, 10, -4 },
{ 1113, 10, -4 },
{ -16012, 10, -4 },
{ 20188, 10, -4 },
{ 26388, 10, -4 },
{ 20188, 10, -4 },
{ -19812, 10, -4 },
{ -26012, 10, -4 },
{ -19812, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
18,
19,
21,
22
},
aid2 {
11,
19,
21,
20,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 501, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07A30000000000000000000000000000000000000003040
00000000000000810000001E00000000000C2CC198063206830004008802215210008208002020
000888000E88C80D262284311A80302224C6118AA98780C0F00EA0000100001040004000020000
208000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-N,N-diisoprop
yl-prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-N,N-di(propan
-2-yl)-2-propenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-N,N
-di(propan-2-yl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-N,N-di(propan
-2-yl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-N,N-di(propan
-2-yl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-N,N-diisoprop
yl-acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H29NO3/c1-14(2)22(15(3)4)21(23)10-8-16-7-9-17-
12-19(24-5)20(25-6)13-18(17)11-16/h8,10-15H,7,9H2,1-6H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SOHIRZZHIBWOHW-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "343.21474379"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H29NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "343.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N(C(C)C)C(=O)C=CC1=CC2=CC(=C(C=C2CC1)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N(C(C)C)C(=O)C=CC1=CC2=CC(=C(C=C2CC1)OC)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 388, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "343.21474379"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}