PC-Compounds ::= {
{
id {
id cid 51342417
},
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
},
element {
s,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
33
},
aid2 {
9,
12,
11,
21,
30,
33,
8,
9,
11,
9,
15,
21,
24,
46,
10,
34,
35,
13,
14,
12,
16,
18,
36,
19,
37,
17,
38,
39,
21,
40,
22,
23,
20,
41,
20,
42,
43,
25,
44,
26,
45,
28,
29,
27,
47,
27,
48,
51,
31,
49,
32,
50,
31,
32,
52,
53,
54,
55,
56
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 1,
lbottom 11,
right 16,
rtop 40,
rbottom 21,
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
},
conformers {
{
x {
{ 47026, 10, -4 },
{ 57195, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 61808, 10, -4 },
{ 60875, 10, -4 },
{ 2866, 10, -3 },
{ 71753, 10, -4 },
{ 56808, 10, -4 },
{ 77631, 10, -4 },
{ 55116, 10, -4 },
{ 45981, 10, -4 },
{ 87576, 10, -4 },
{ 73563, 10, -4 },
{ 54997, 10, -4 },
{ 3732, 10, -3 },
{ 59064, 10, -4 },
{ 93454, 10, -4 },
{ 79441, 10, -4 },
{ 89386, 10, -4 },
{ 3732, 10, -3 },
{ 6901, 10, -3 },
{ 53187, 10, -4 },
{ 2866, 10, -3 },
{ 73077, 10, -4 },
{ 57254, 10, -4 },
{ 67199, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 70044, 10, -4 },
{ 77325, 10, -4 },
{ 90098, 10, -4 },
{ 67397, 10, -4 },
{ 49857, 10, -4 },
{ 5069, 10, -3 },
{ 31951, 10, -4 },
{ 9962, 10, -3 },
{ 76919, 10, -4 },
{ 93031, 10, -4 },
{ 72654, 10, -4 },
{ 4702, 10, -3 },
{ 23291, 10, -4 },
{ 79243, 10, -4 },
{ 5361, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 69721, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 14117, 10, -4 },
{ -9677, 10, -4 },
{ -15828, 10, -4 },
{ -55828, 10, -4 },
{ 7536, 10, -4 },
{ 25332, 10, -4 },
{ -15828, 10, -4 },
{ 6491, 10, -4 },
{ 16196, 10, -4 },
{ 14581, 10, -4 },
{ 104, 10, -4 },
{ 4172, 10, -4 },
{ 13536, 10, -4 },
{ 23716, 10, -4 },
{ 33422, 10, -4 },
{ -828, 10, -4 },
{ 42557, 10, -4 },
{ 21626, 10, -4 },
{ 31806, 10, -4 },
{ 30761, 10, -4 },
{ -10828, 10, -4 },
{ 43602, 10, -4 },
{ 50647, 10, -4 },
{ -25828, 10, -4 },
{ 52738, 10, -4 },
{ 59783, 10, -4 },
{ 60828, 10, -4 },
{ -30828, 10, -4 },
{ -30828, 10, -4 },
{ -45828, 10, -4 },
{ -40828, 10, -4 },
{ -40828, 10, -4 },
{ -60828, 10, -4 },
{ 531, 10, -4 },
{ 3773, 10, -4 },
{ 7872, 10, -4 },
{ 24364, 10, -4 },
{ 36889, 10, -4 },
{ 28962, 10, -4 },
{ 2272, 10, -4 },
{ 20978, 10, -4 },
{ 3747, 10, -3 },
{ 35777, 10, -4 },
{ 38587, 10, -4 },
{ 49999, 10, -4 },
{ -12728, 10, -4 },
{ 53386, 10, -4 },
{ 64799, 10, -4 },
{ -27728, 10, -4 },
{ -27728, 10, -4 },
{ 66492, 10, -4 },
{ -43928, 10, -4 },
{ -43928, 10, -4 },
{ -55459, 10, -4 },
{ -63928, 10, -4 },
{ -66198, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
13,
14,
17,
17,
18,
19,
22,
23,
24,
24,
25,
26,
28,
29,
30,
30
},
aid2 {
13,
14,
18,
19,
22,
23,
20,
20,
25,
26,
28,
29,
27,
27,
31,
32,
31,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 733, 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 7
},
{
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 '00000371E07B30004000000000000000000000000001600000003060
C0000000000000015000001E04100000000C0CC1D80633C683C00408A802255274008218016122
100988000E6CC80C2622C4B99B84302864D611C8E987B0C0000E00400000000000000080000000
000000000000000000'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 "(2E)-2-(3-benzyl-2-benzylimino-4-oxo-thiazolidin-5-ylidene
)-N-(4-methoxyphenyl)acetamide"
},
{
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 "(2E)-N-(4-methoxyphenyl)-2-[4-oxo-3-(phenylmethyl)-2-(phen
ylmethyl)imino-5-thiazolidinylidene]acetamide"
},
{
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 "(2E)-2-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidi
n-5-ylidene)-N-(4-methoxyphenyl)acetamide"
},
{
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 "(2E)-2-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-yli
dene)-N-(4-methoxyphenyl)acetamide"
},
{
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 "(2E)-N-(4-methoxyphenyl)-2-[4-oxidanylidene-3-(phenylmethy
l)-2-(phenylmethyl)imino-1,3-thiazolidin-5-ylidene]ethanamide"
},
{
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 "(2E)-2-(3-benzyl-2-benzylimino-4-keto-thiazolidin-5-yliden
e)-N-(4-methoxyphenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H23N3O3S/c1-32-22-14-12-21(13-15-22)28-24(30)1
6-23-25(31)29(18-20-10-6-3-7-11-20)26(33-23)27-17-19-8-4-2-5-9-19/h2-16H,17-18
H2,1H3,(H,28,30)/b23-16+,27-26?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QTVMZKRLOJBNAV-GQUXDKRHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "457.14601278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H23N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.5"
},
{
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=C(C=C1)NC(=O)C=C2C(=O)N(C(=NCC3=CC=CC=C3)S2)CC4=CC
=CC=C4"
},
{
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=C(C=C1)NC(=O)/C=C/2\C(=O)N(C(=NCC3=CC=CC=C3)S2)CC4
=CC=CC=C4"
},
{
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 { 963, 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 "457.14601278"
}
},
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
}
}
}