PC-Compounds ::= {
{
id {
id cid 5599715
},
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
},
element {
s,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
13,
13,
14,
14,
15,
15,
17,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
12,
13,
16,
18,
10,
11,
12,
12,
16,
17,
18,
33,
8,
9,
23,
24,
10,
25,
26,
11,
27,
28,
29,
30,
31,
32,
14,
16,
15,
18,
17,
19,
20,
21,
34,
22,
35,
22,
36,
37
},
order {
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 13,
ltop 1,
lbottom 16,
right 14,
rtop 15,
rbottom 18,
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
},
conformers {
{
x {
{ 44026, 10, -4 },
{ 67485, 10, -4 },
{ 62619, 10, -4 },
{ 46844, 10, -4 },
{ 59422, 10, -4 },
{ 46783, 10, -4 },
{ 40696, 10, -4 },
{ 50474, 10, -4 },
{ 33992, 10, -4 },
{ 53548, 10, -4 },
{ 37066, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 59405, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 43029, 10, -4 },
{ 35444, 10, -4 },
{ 56615, 10, -4 },
{ 50701, 10, -4 },
{ 30183, 10, -4 },
{ 28513, 10, -4 },
{ 57356, 10, -4 },
{ 59027, 10, -4 },
{ 30925, 10, -4 },
{ 36839, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 1483, 10, -4 },
{ -9436, 10, -4 },
{ -2417, 10, -3 },
{ 19079, 10, -4 },
{ 6456, 10, -4 },
{ -32217, 10, -4 },
{ 3811, 10, -3 },
{ 36014, 10, -4 },
{ 30691, 10, -4 },
{ 26499, 10, -4 },
{ 21175, 10, -4 },
{ 9563, 10, -4 },
{ -6617, 10, -4 },
{ -16123, 10, -4 },
{ -1917, 10, -3 },
{ -3544, 10, -4 },
{ -2917, 10, -3 },
{ -2417, 10, -3 },
{ -1417, 10, -3 },
{ -3417, 10, -3 },
{ -1917, 10, -3 },
{ -2917, 10, -3 },
{ 43855, 10, -4 },
{ 41405, 10, -4 },
{ 36867, 10, -4 },
{ 4221, 10, -3 },
{ 35583, 10, -4 },
{ 27789, 10, -4 },
{ 21606, 10, -4 },
{ 294, 10, -2 },
{ 20322, 10, -4 },
{ 14979, 10, -4 },
{ -3811, 10, -3 },
{ -797, 10, -3 },
{ -4037, 10, -3 },
{ -1607, 10, -3 },
{ -3227, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
17,
19,
20,
21
},
aid2 {
17,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 578, 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 3
},
{
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 1
},
{
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 '00000371C07B30004000000000000000000000000001620000003C40
00000000000058010000001E04100000000C08C1D80431C083C00008A802255274008210016102
100988010864C8082032C09D91842008609400C8C9071C88808E00000000000200000000000000
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 "(5E)-5-(2-oxoindolin-3-ylidene)-2-(1-piperidyl)thiazol-4-o
ne"
},
{
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 "(5E)-5-(2-oxo-1H-indol-3-ylidene)-2-(1-piperidinyl)-4-thia
zolone"
},
{
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 "(5E)-5-(2-oxo-1H-indol-3-ylidene)-2-piperidi
n-1-yl-1,3-thiazol-4-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 "(5E)-5-(2-oxo-1H-indol-3-ylidene)-2-piperidin-1-yl-1,3-thi
azol-4-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 "(5E)-5-(2-oxidanylidene-1H-indol-3-ylidene)-2-piperidin-1-
yl-1,3-thiazol-4-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 "(5E)-5-(2-ketoindolin-3-ylidene)-2-piperidino-2-thiazolin-
4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H15N3O2S/c20-14-12(10-6-2-3-7-11(10)17-14)13-1
5(21)18-16(22-13)19-8-4-1-5-9-19/h2-3,6-7H,1,4-5,8-9H2,(H,17,20)/b13-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MBKHHQCWPKMAPD-OUKQBFOZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "313.08849790"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H15N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "313.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C2=NC(=O)C(=C3C4=CC=CC=C4NC3=O)S2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C2=NC(=O)/C(=C\3/C4=CC=CC=C4NC3=O)/S2"
},
{
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 { 871, 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 "313.08849790"
}
},
count {
heavy-atom 22,
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
}
}
}