PC-Compounds ::= {
{
id {
id cid 57801438
},
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
},
element {
o,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
10,
11,
12,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27
},
aid2 {
14,
7,
10,
28,
12,
14,
30,
11,
23,
35,
25,
27,
7,
8,
14,
13,
12,
15,
10,
11,
16,
17,
13,
18,
29,
19,
31,
20,
32,
21,
33,
22,
34,
22,
36,
21,
37,
38,
39,
24,
25,
26,
40,
41,
27,
42,
43
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop 8,
lbottom 14,
right 7,
rtop 2,
rbottom 13,
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
},
conformers {
{
x {
{ 75121, 10, -4 },
{ 4666, 10, -3 },
{ 7973, 10, -3 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 65011, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 74796, 10, -4 },
{ 55321, 10, -4 },
{ 73059, 10, -4 },
{ 58333, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 77903, 10, -4 },
{ 6144, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 71225, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 85893, 10, -4 },
{ 52266, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 8397, 10, -3 },
{ 41291, 10, -4 },
{ 57299, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 73151, 10, -4 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 7801, 10, -3 }
},
y {
{ 3285, 10, -4 },
{ -10551, 10, -4 },
{ -1387, 10, -3 },
{ 19449, 10, -4 },
{ 24449, 10, -4 },
{ -10551, 10, -4 },
{ -5551, 10, -4 },
{ -20438, 10, -4 },
{ 4449, 10, -4 },
{ -5551, 10, -4 },
{ 9449, 10, -4 },
{ -22501, 10, -4 },
{ 4449, 10, -4 },
{ -65, 10, -2 },
{ -27881, 10, -4 },
{ 9795, 10, -4 },
{ -10898, 10, -4 },
{ -32006, 10, -4 },
{ -37387, 10, -4 },
{ 4657, 10, -4 },
{ -5759, 10, -4 },
{ -39449, 10, -4 },
{ 24449, 10, -4 },
{ 34449, 10, -4 },
{ 19449, 10, -4 },
{ 39449, 10, -4 },
{ 34449, 10, -4 },
{ -16751, 10, -4 },
{ 7549, 10, -4 },
{ -13201, 10, -4 },
{ -26603, 10, -4 },
{ 15995, 10, -4 },
{ -17097, 10, -4 },
{ -33284, 10, -4 },
{ 22549, 10, -4 },
{ -42001, 10, -4 },
{ 7778, 10, -4 },
{ -888, 10, -3 },
{ -45342, 10, -4 },
{ 37549, 10, -4 },
{ 13249, 10, -4 },
{ 45649, 10, -4 },
{ 37549, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
9,
9,
10,
12,
15,
16,
17,
18,
19,
20,
23,
23,
24,
26
},
aid2 {
25,
27,
12,
15,
10,
16,
17,
18,
19,
20,
21,
22,
22,
21,
24,
25,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 655, 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 4
},
{
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 3
},
{
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 2
},
{
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 '00000371E07BA0000000000000000000000000000001600000003C60
8100000000005881D000001E00100000000C08C19A043CC092C81000A802357754008280203112
2008D8213874D80860F2C0D591942008609400C8C9471C88808E00000000000200000000000000
040000000000000000'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 "(3E)-3-[4-(3-pyridylamino)-1H-quinolin-2-ylidene]indolin-2
-one"
},
{
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 "(3E)-3-[4-(3-pyridinylamino)-1H-quinolin-2-ylidene]-1H-ind
ol-2-one"
},
{
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 "(3E)-3-[4-(pyridin-3-ylamino)-1H-quinolin-2-
ylidene]-1H-indol-2-one"
},
{
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 "(3E)-3-[4-(pyridin-3-ylamino)-1H-quinolin-2-ylidene]-1H-in
dol-2-one"
},
{
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 "(3E)-3-[4-(pyridin-3-ylamino)-1H-quinolin-2-ylidene]-1H-in
dol-2-one"
},
{
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 "(3E)-3-[4-(3-pyridylamino)-1H-quinolin-2-ylidene]oxindole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H16N4O/c27-22-21(16-8-2-4-10-18(16)26-22)20-12
-19(24-14-6-5-11-23-13-14)15-7-1-3-9-17(15)25-20/h1-13,24-25H,(H,26,27)/b21-20+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MLZYKQBUCOEIPB-QZQOTICOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "352.13241115"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H16N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CC(=C3C4=CC=CC=C4NC3=O)N2)NC5=CN=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=C/C(=C\3/C4=CC=CC=C4NC3=O)/N2)NC5=CN=CC=C5"
},
{
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 { 66, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.13241115"
}
},
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
}
}
}