PC-Compounds ::= {
{
id {
id cid 60408079
},
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
},
element {
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
20,
21,
18,
22,
19,
23,
12,
8,
10,
11,
9,
12,
30,
8,
9,
24,
25,
26,
27,
28,
29,
31,
32,
33,
34,
35,
36,
14,
15,
16,
17,
17,
39,
19,
37,
18,
38,
40,
20,
20,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 12,
lbottom 39,
right 17,
rtop 40,
rbottom 13,
parity opposite,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 68671, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -475, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ 125, 10, -2 },
{ 425, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 525, 10, -2 },
{ 375, 10, -2 },
{ 75, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ -525, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 21674, 10, -4 },
{ 28577, 10, -4 },
{ 43326, 10, -4 },
{ 36423, 10, -4 },
{ 28326, 10, -4 },
{ 21423, 10, -4 },
{ 94, 10, -2 },
{ 525, 10, -2 },
{ 587, 10, -2 },
{ 525, 10, -2 },
{ 32131, 10, -4 },
{ 344, 10, -2 },
{ 42869, 10, -4 },
{ -194, 10, -2 },
{ -194, 10, -2 },
{ -56, 10, -2 },
{ -44, 10, -2 },
{ -47131, 10, -4 },
{ -556, 10, -2 },
{ -57869, 10, -4 },
{ -37869, 10, -4 },
{ -294, 10, -2 },
{ -27131, 10, -4 },
{ -27131, 10, -4 },
{ -294, 10, -2 },
{ -37869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
15,
16,
18,
19
},
aid2 {
15,
16,
19,
18,
20,
20
}
}
}
}
}
},
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 { 36, 10, 1 }
},
{
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 5
},
{
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 1
},
{
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 9
},
{
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 '00000371E07B38000000000000000000000000000000000000003000
00000000000000010000001E00100000000C04C19806320683C004008802215210008208002020
000888800E88C80D272284711A84302225D6158AA98780E01C0E20000108000040004000021000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-N-[3-(dimethylamino)propyl]-3-(3,4,5-trimethoxyphenyl)
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 "(E)-N-[3-(dimethylamino)propyl]-3-(3,4,5-trimethoxyphenyl)
-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 "(E)-N-[3-(dimethylamino)propyl]-3-(3,4,5-tri
methoxyphenyl)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 "(E)-N-[3-(dimethylamino)propyl]-3-(3,4,5-trimethoxyphenyl)
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 "(E)-N-[3-(dimethylamino)propyl]-3-(3,4,5-trimethoxyphenyl)
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 "(E)-N-[3-(dimethylamino)propyl]-3-(3,4,5-trimethoxyphenyl)
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/C17H26N2O4/c1-19(2)10-6-9-18-16(20)8-7-13-11-14(2
1-3)17(23-5)15(12-13)22-4/h7-8,11-12H,6,9-10H2,1-5H3,(H,18,20)/b8-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GHQZPEPVZDRXEA-BQYQJAHWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 19, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.18925731"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H26N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)CCCNC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)CCCNC(=O)/C=C/C1=CC(=C(C(=C1)OC)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 { 6, 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 "322.18925731"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}