PC-Compounds ::= {
{
id {
id cid 6875023
},
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
},
element {
f,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
12,
12,
13,
13,
14,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
27,
14,
20,
15,
9,
10,
6,
15,
34,
22,
8,
9,
12,
11,
15,
13,
11,
14,
28,
16,
29,
17,
30,
18,
17,
31,
32,
19,
33,
20,
35,
36,
22,
23,
24,
37,
25,
38,
26,
39,
27,
40,
27,
41
},
order {
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 22,
rtop 21,
rbottom 37,
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
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 73116, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 65026, 10, -4 },
{ 74808, 10, -4 },
{ 79808, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 60419, 10, -4 },
{ 6069, 10, -3 },
{ 77329, 10, -4 },
{ 85974, 10, -4 },
{ 6935, 10, -3 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 49951, 10, -4 }
},
y {
{ 51012, 10, -4 },
{ -3492, 10, -3 },
{ -3988, 10, -4 },
{ -38988, 10, -4 },
{ -3988, 10, -4 },
{ 6012, 10, -4 },
{ -23988, 10, -4 },
{ -18988, 10, -4 },
{ -33988, 10, -4 },
{ -33988, 10, -4 },
{ -23988, 10, -4 },
{ -18641, 10, -4 },
{ -39334, 10, -4 },
{ -38988, 10, -4 },
{ -8988, 10, -4 },
{ -2378, 10, -3 },
{ -34196, 10, -4 },
{ -48933, 10, -4 },
{ -51012, 10, -4 },
{ -42352, 10, -4 },
{ 21012, 10, -4 },
{ 11012, 10, -4 },
{ 26012, 10, -4 },
{ 26012, 10, -4 },
{ 36012, 10, -4 },
{ 36012, 10, -4 },
{ 41012, 10, -4 },
{ -20888, 10, -4 },
{ -12442, 10, -4 },
{ -45534, 10, -4 },
{ -20659, 10, -4 },
{ -37317, 10, -4 },
{ -53082, 10, -4 },
{ -7088, 10, -4 },
{ -56676, 10, -4 },
{ -41704, 10, -4 },
{ 7912, 10, -4 },
{ 22912, 10, -4 },
{ 22912, 10, -4 },
{ 39112, 10, -4 },
{ 39112, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
7,
7,
7,
8,
9,
10,
12,
13,
14,
16,
18,
19,
21,
21,
23,
24,
25,
26
},
aid2 {
14,
20,
9,
10,
8,
9,
12,
11,
13,
11,
16,
17,
18,
17,
19,
20,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 536, 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 4
},
{
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 '00000371C07B31000000000000000000000000000001200000003C60
80000000000000B1FC00001F00180000000C0CE19E0E30C4F26A1440A803BD73D4049288202722
201A9821B66CD80E26F2C4B5BB873928E4C811D8E9879CDFF3FE80000000000200000000000000
040000000000000000'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-[(E)-(4-fluorophenyl)methyleneamino]-2-(2-furyl)quinolin
e-4-carboxamide"
},
{
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-[(E)-(4-fluorophenyl)methylideneamino]-2-(2-furanyl)-4-q
uinolinecarboxamide"
},
{
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-[(E)-(4-fluorophenyl)methylideneamino]-2-(
furan-2-yl)quinoline-4-carboxamide"
},
{
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-[(E)-(4-fluorophenyl)methylideneamino]-2-(furan-2-yl)qui
noline-4-carboxamide"
},
{
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-[(E)-(4-fluorophenyl)methylideneamino]-2-(furan-2-yl)qui
noline-4-carboxamide"
},
{
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-[(E)-(4-fluorobenzylidene)amino]-2-(2-furyl)cinchoninami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H14FN3O2/c22-15-9-7-14(8-10-15)13-23-25-21(26)
17-12-19(20-6-3-11-27-20)24-18-5-2-1-4-16(17)18/h1-13H,(H,25,26)/b23-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RFAKOGFXPBSUBF-YDZHTSKRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "359.10700486"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H14FN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "359.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=CO3)C(=O)NN=CC4=CC=C(C=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=CO3)C(=O)N/N=C/C4=CC=C(C=C4)F"
},
{
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 { 675, 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 "359.10700486"
}
},
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
}
}
}