PC-Compounds ::= {
{
id {
id cid 41226684
},
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
},
element {
s,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
23,
25,
25,
25,
27,
27,
28,
28,
29,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
23,
24,
20,
29,
32,
30,
33,
26,
13,
15,
39,
14,
20,
42,
22,
24,
24,
26,
48,
11,
12,
15,
14,
34,
35,
13,
16,
17,
36,
37,
38,
18,
40,
19,
41,
19,
43,
44,
21,
22,
45,
46,
23,
47,
26,
27,
28,
30,
49,
29,
50,
31,
31,
51,
52,
53,
54,
55,
56,
57
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 101547, 10, -4 },
{ 79244, 10, -4 },
{ 14893, 10, -3 },
{ 123227, 10, -4 },
{ 11904, 10, -3 },
{ 46783, 10, -4 },
{ 62781, 10, -4 },
{ 89541, 10, -4 },
{ 106188, 10, -4 },
{ 46783, 10, -4 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 59674, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72566, 10, -4 },
{ 75673, 10, -4 },
{ 85458, 10, -4 },
{ 92878, 10, -4 },
{ 99484, 10, -4 },
{ 12267, 10, -3 },
{ 115966, 10, -4 },
{ 119597, 10, -4 },
{ 132448, 10, -4 },
{ 139153, 10, -4 },
{ 126301, 10, -4 },
{ 136079, 10, -4 },
{ 155635, 10, -4 },
{ 129931, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 5864, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 75467, 10, -4 },
{ 69534, 10, -4 },
{ 92219, 10, -4 },
{ 104283, 10, -4 },
{ 113535, 10, -4 },
{ 134354, 10, -4 },
{ 140235, 10, -4 },
{ 160235, 10, -4 },
{ 159791, 10, -4 },
{ 151034, 10, -4 },
{ 134532, 10, -4 },
{ 134088, 10, -4 },
{ 125331, 10, -4 }
},
y {
{ -715, 10, -4 },
{ -18006, 10, -4 },
{ 25042, 10, -4 },
{ 48266, 10, -4 },
{ 4878, 10, -4 },
{ -49792, 10, -4 },
{ -12625, 10, -4 },
{ 10133, 10, -4 },
{ 1649, 10, -3 },
{ -33698, 10, -4 },
{ -24192, 10, -4 },
{ -36745, 10, -4 },
{ -46745, 10, -4 },
{ -2213, 10, -3 },
{ -41745, 10, -4 },
{ -31745, 10, -4 },
{ -51745, 10, -4 },
{ -36745, 10, -4 },
{ -46745, 10, -4 },
{ -10563, 10, -4 },
{ -1058, 10, -4 },
{ 1004, 10, -4 },
{ -57, 10, -2 },
{ 907, 10, -3 },
{ 21814, 10, -4 },
{ 14394, 10, -4 },
{ 3133, 10, -3 },
{ 19718, 10, -4 },
{ 27138, 10, -4 },
{ 3875, 10, -3 },
{ 36654, 10, -4 },
{ 32462, 10, -4 },
{ 55686, 10, -4 },
{ -17996, 10, -4 },
{ -23319, 10, -4 },
{ -28327, 10, -4 },
{ -23004, 10, -4 },
{ -41745, 10, -4 },
{ -55686, 10, -4 },
{ -25545, 10, -4 },
{ -57945, 10, -4 },
{ -801, 10, -3 },
{ -33645, 10, -4 },
{ -49845, 10, -4 },
{ 5139, 10, -4 },
{ -184, 10, -4 },
{ -11865, 10, -4 },
{ 2239, 10, -3 },
{ 3263, 10, -3 },
{ 13818, 10, -4 },
{ 41254, 10, -4 },
{ 28305, 10, -4 },
{ 37062, 10, -4 },
{ 36618, 10, -4 },
{ 51529, 10, -4 },
{ 60286, 10, -4 },
{ 59842, 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
},
aid1 {
1,
1,
6,
6,
8,
8,
10,
10,
12,
12,
13,
16,
17,
18,
22,
25,
25,
27,
28,
29,
30
},
aid2 {
23,
24,
13,
15,
22,
24,
12,
15,
13,
16,
17,
18,
19,
19,
23,
27,
28,
30,
29,
31,
31
}
}
}
}
}
},
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 { 656, 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 6
},
{
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 9
},
{
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 '00000371E07BB800400000000000000000000000000162C000003060
0000000000005801FC00001E04100000000C0CC5DE06BFD7F2C99408AC033577740082F8A9752A
3909D9B53E6CD88C27FAE4FD9B8431286DD717C8E9A7BAE8DC8E80000108000200000000021000
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 "N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxo-ethyl]thiazol-
2-yl]-3,5-dimethoxy-benzamide"
},
{
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 "N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-thiazo
lyl]-3,5-dimethoxybenzamide"
},
{
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 "N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoe
thyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide"
},
{
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 "N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-1,3-thia
zol-2-yl]-3,5-dimethoxybenzamide"
},
{
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 "N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxidanylidene-ethy
l]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide"
},
{
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 "N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-keto-ethyl]thiazol
-2-yl]-3,5-dimethoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H24N4O4S/c1-31-18-9-16(10-19(12-18)32-2)23(30)
28-24-27-17(14-33-24)11-22(29)25-8-7-15-13-26-21-6-4-3-5-20(15)21/h3-6,9-10,12
-14,26H,7-8,11H2,1-2H3,(H,25,29)(H,27,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PHOCQTCNQBDZAV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "464.15182643"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H24N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "464.5"
},
{
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(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)NCCC3=CNC4=CC=CC=C4
3)OC"
},
{
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(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)NCCC3=CNC4=CC=CC=C4
3)OC"
},
{
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 { 134, 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 "464.15182643"
}
},
count {
heavy-atom 33,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}