PC-Compounds ::= {
{
id {
id cid 60395361
},
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,
55,
56,
57,
58,
59
},
element {
o,
o,
o,
o,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
16,
22,
25,
23,
26,
24,
27,
7,
8,
13,
15,
16,
46,
9,
28,
29,
10,
30,
31,
11,
32,
33,
12,
34,
35,
12,
36,
37,
38,
39,
14,
40,
41,
15,
42,
43,
44,
45,
17,
18,
47,
19,
48,
20,
21,
23,
49,
22,
50,
24,
24,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 17,
ltop 16,
lbottom 47,
right 18,
rtop 48,
rbottom 19,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71612, 10, -4 },
{ 89632, 10, -4 },
{ 69387, 10, -4 },
{ 91857, 10, -4 },
{ 75622, 10, -4 },
{ 85622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 65412, 10, -4 },
{ 70232, 10, -4 },
{ 91011, 10, -4 },
{ 95832, 10, -4 },
{ 65521, 10, -4 },
{ 63801, 10, -4 },
{ 97443, 10, -4 },
{ 95722, 10, -4 },
{ 77001, 10, -4 },
{ 70036, 10, -4 },
{ 91208, 10, -4 },
{ 84242, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 57932, 10, -4 },
{ 49272, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 }
},
y {
{ -10953, 10, -4 },
{ -20953, 10, -4 },
{ -50953, 10, -4 },
{ -40953, 10, -4 },
{ 34047, 10, -4 },
{ 4047, 10, -4 },
{ 38386, 10, -4 },
{ 38386, 10, -4 },
{ 48135, 10, -4 },
{ 48135, 10, -4 },
{ 55953, 10, -4 },
{ 55953, 10, -4 },
{ 24047, 10, -4 },
{ 19047, 10, -4 },
{ 9047, 10, -4 },
{ -5953, 10, -4 },
{ -10953, 10, -4 },
{ -20953, 10, -4 },
{ -25953, 10, -4 },
{ -35953, 10, -4 },
{ -20953, 10, -4 },
{ -25953, 10, -4 },
{ -40953, 10, -4 },
{ -35953, 10, -4 },
{ -10953, 10, -4 },
{ -55953, 10, -4 },
{ -50953, 10, -4 },
{ 38386, 10, -4 },
{ 32341, 10, -4 },
{ 32341, 10, -4 },
{ 38386, 10, -4 },
{ 52982, 10, -4 },
{ 45445, 10, -4 },
{ 45445, 10, -4 },
{ 52982, 10, -4 },
{ 61998, 10, -4 },
{ 58643, 10, -4 },
{ 58643, 10, -4 },
{ 61998, 10, -4 },
{ 18221, 10, -4 },
{ 25123, 10, -4 },
{ 24873, 10, -4 },
{ 1797, 10, -3 },
{ 3221, 10, -4 },
{ 10123, 10, -4 },
{ 7147, 10, -4 },
{ -7853, 10, -4 },
{ -24053, 10, -4 },
{ -39053, 10, -4 },
{ -14753, 10, -4 },
{ -10953, 10, -4 },
{ -4753, 10, -4 },
{ -10953, 10, -4 },
{ -61323, 10, -4 },
{ -59053, 10, -4 },
{ -50584, 10, -4 },
{ -50953, 10, -4 },
{ -57153, 10, -4 },
{ -50953, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
21,
22,
23
},
aid2 {
20,
21,
23,
22,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 436, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
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 "2021.05.07"
},
value binary '00000371F07B38000000000000000000000000000000000000003000
00000580000000010000001E00100000000C04C19806320683C004008802215210008208002020
000888800E88C80D272284F11A84302225D6158AA98790E01C0E20000108000040004000021000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)pr
op-2-enamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-N-[3-(1-azepanyl)propyl]-3-(3,4,5-trimethoxyphenyl)-2-
propenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trime
thoxyphenyl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)pr
op-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)pr
op-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-N-[3-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)ac
rylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H32N2O4/c1-25-18-15-17(16-19(26-2)21(18)27-3)9
-10-20(24)22-11-8-14-23-12-6-4-5-7-13-23/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,22,
24)/b10-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RTKIRFQUQVGBTJ-MDZDMXLPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "376.23620751"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H32N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCN2CCCCCC2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)NCCCN2CCCCCC2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "376.23620751"
}
},
count {
heavy-atom 27,
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
}
}
}