PC-Compounds ::= {
{
id {
id cid 45105434
},
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 {
f,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33
},
aid2 {
14,
13,
23,
33,
21,
8,
9,
12,
10,
11,
13,
16,
21,
45,
10,
34,
35,
11,
36,
37,
38,
39,
40,
41,
14,
15,
16,
17,
18,
42,
19,
20,
43,
20,
44,
23,
46,
47,
22,
25,
27,
29,
25,
26,
30,
48,
28,
31,
28,
49,
50,
32,
51,
52,
53,
54,
55,
56,
57,
33,
58,
59
},
order {
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 16,
ltop 7,
lbottom 13,
right 19,
rtop 23,
rbottom 46,
parity same,
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 {
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 34782, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 26691, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 76574, 10, -4 },
{ 72588, 10, -4 },
{ 51027, 10, -4 },
{ 47042, 10, -4 },
{ 72588, 10, -4 },
{ 76574, 10, -4 },
{ 47042, 10, -4 },
{ 51027, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 47778, 10, -4 },
{ 47778, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 75837, 10, -4 },
{ 25402, 10, -4 },
{ 41387, 10, -4 },
{ 39118, 10, -4 },
{ 47587, 10, -4 },
{ 55608, 10, -4 },
{ 61808, 10, -4 },
{ 68008, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 }
},
y {
{ 4, 10, 0 },
{ -5, 10, -1 },
{ -14945, 10, -4 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 4, 10, 0 },
{ -0, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ -5, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ -0, 10, 0 },
{ 6, 10, 0 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -5, 10, -1 },
{ -45, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, 0 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -933, 10, -4 },
{ -5, 10, 0 },
{ -6, 10, 0 },
{ -8364, 10, -4 },
{ -17024, 10, -4 },
{ 23923, 10, -4 },
{ 30826, 10, -4 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ 16077, 10, -4 },
{ 9174, 10, -4 },
{ 419, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ -181, 10, -2 },
{ 62, 10, -2 },
{ 662, 10, -2 },
{ -319, 10, -2 },
{ -319, 10, -2 },
{ -481, 10, -2 },
{ 5132, 10, -4 },
{ -44631, 10, -4 },
{ -531, 10, -2 },
{ -55369, 10, -4 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ -7716, 10, -4 },
{ -22688, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
12,
12,
14,
15,
17,
18,
22,
22,
23,
24,
24,
26,
27,
29,
32
},
aid2 {
23,
33,
14,
15,
17,
18,
20,
20,
25,
27,
29,
25,
26,
28,
28,
32,
33
}
}
}
}
}
},
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 { 722, 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 1
},
{
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 5
},
{
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 '00000371E07B31000000000000000000000000000001200000003C60
8000000000000001D000001F00100000000C0CE1980E32C483C004408802AD52D0008208002522
000888018E6CC80C6632C4B5BB963928E4C611C8E9C79888C08EC0000200001000008000040000
200000000000000000'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 "N-[(Z)-1-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(2-fu
ryl)vinyl]-3,4-dimethyl-benzamide"
},
{
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 "N-[(Z)-3-[4-(2-fluorophenyl)-1-piperazinyl]-1-(2-furanyl)-
3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
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 "N-[(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-
1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
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 "N-[(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(furan-2-yl)
-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
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 "N-[(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(furan-2-yl)
-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide"
},
{
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 "N-[(Z)-1-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(2-fu
ryl)vinyl]-3,4-dimethyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H26FN3O3/c1-18-9-10-20(16-19(18)2)25(31)28-23(
17-21-6-5-15-33-21)26(32)30-13-11-29(12-14-30)24-8-4-3-7-22(24)27/h3-10,15-17H
,11-14H2,1-2H3,(H,28,31)/b23-17-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JTBUMMDRMPWUFO-QJOMJCCJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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 "447.19581986"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H26FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "447.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N3CCN(CC3)C4=CC=CC
=C4F)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)N3CCN(CC3)C4=CC
=CC=C4F)C"
},
{
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 { 658, 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 "447.19581986"
}
},
count {
heavy-atom 33,
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
}
}
}