PC-Compounds ::= {
{
id {
id cid 41165089
},
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
},
element {
s,
o,
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,
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,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
21,
22,
14,
27,
30,
28,
31,
23,
9,
12,
14,
20,
22,
22,
23,
45,
10,
13,
32,
11,
33,
34,
12,
15,
16,
35,
36,
37,
17,
18,
38,
19,
39,
20,
40,
41,
19,
42,
43,
21,
44,
24,
25,
26,
28,
46,
27,
47,
29,
29,
48,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 13,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 72314, 10, -4 },
{ 43211, 10, -4 },
{ 737, 10, -2 },
{ 40736, 10, -4 },
{ 76217, 10, -4 },
{ 46783, 10, -4 },
{ 56917, 10, -4 },
{ 59735, 10, -4 },
{ 52619, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 59674, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 62781, 10, -4 },
{ 72297, 10, -4 },
{ 62809, 10, -4 },
{ 6644, 10, -3 },
{ 63366, 10, -4 },
{ 53588, 10, -4 },
{ 7007, 10, -3 },
{ 66996, 10, -4 },
{ 50514, 10, -4 },
{ 57218, 10, -4 },
{ 70627, 10, -4 },
{ 37663, 10, -4 },
{ 55436, 10, -4 },
{ 52156, 10, -4 },
{ 44272, 10, -4 },
{ 62619, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 65812, 10, -4 },
{ 5988, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 77306, 10, -4 },
{ 53673, 10, -4 },
{ 49431, 10, -4 },
{ 76132, 10, -4 },
{ 55313, 10, -4 },
{ 64727, 10, -4 },
{ 68721, 10, -4 },
{ 76526, 10, -4 },
{ 31763, 10, -4 },
{ 35757, 10, -4 },
{ 43562, 10, -4 }
},
y {
{ 5618, 10, -4 },
{ 22816, 10, -4 },
{ -48296, 10, -4 },
{ -37648, 10, -4 },
{ -12328, 10, -4 },
{ 39764, 10, -4 },
{ 10592, 10, -4 },
{ -7004, 10, -4 },
{ 47812, 10, -4 },
{ 55859, 10, -4 },
{ 52812, 10, -4 },
{ 42812, 10, -4 },
{ 47812, 10, -4 },
{ 30259, 10, -4 },
{ 57812, 10, -4 },
{ 37812, 10, -4 },
{ 28197, 10, -4 },
{ 52812, 10, -4 },
{ 42812, 10, -4 },
{ 18692, 10, -4 },
{ 15618, 10, -4 },
{ 2511, 10, -4 },
{ -14424, 10, -4 },
{ -2394, 10, -3 },
{ -26036, 10, -4 },
{ -3136, 10, -3 },
{ -40876, 10, -4 },
{ -35552, 10, -4 },
{ -42972, 10, -4 },
{ -57812, 10, -4 },
{ -47164, 10, -4 },
{ 42289, 10, -4 },
{ 58951, 10, -4 },
{ 61528, 10, -4 },
{ 41612, 10, -4 },
{ 47812, 10, -4 },
{ 54012, 10, -4 },
{ 64012, 10, -4 },
{ 31612, 10, -4 },
{ 2907, 10, -3 },
{ 34394, 10, -4 },
{ 55912, 10, -4 },
{ 39712, 10, -4 },
{ 19271, 10, -4 },
{ -8304, 10, -4 },
{ -21436, 10, -4 },
{ -3006, 10, -3 },
{ -48872, 10, -4 },
{ -55906, 10, -4 },
{ -63712, 10, -4 },
{ -59717, 10, -4 },
{ -45258, 10, -4 },
{ -53064, 10, -4 },
{ -4907, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
9,
11,
11,
12,
15,
16,
18,
20,
24,
24,
25,
26,
27,
28
},
aid2 {
21,
22,
20,
22,
13,
12,
15,
16,
18,
19,
19,
21,
25,
26,
28,
27,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 638, 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 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 6
},
{
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 '00000371E07B3800400000000000000000000000000162C000003060
0000000000005801D000001E04100000000C2CC5DE06B3D793C81408AC032572740082F8A9652A
390988153E6CC88C273AE4FD9B8431286DC717C8E9A7BAE89C8E00000108000200000000021000
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 "3,5-dimethoxy-N-[4-[2-[(2S)-2-methylindolin-1-yl]-2-oxo-et
hyl]thiazol-2-yl]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 "3,5-dimethoxy-N-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl
]-2-oxoethyl]-2-thiazolyl]benzamide"
},
{
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 "3,5-dimethoxy-N-[4-[2-[(2S)-2-methyl-2,3-dih
ydroindol-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide"
},
{
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 "3,5-dimethoxy-N-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl
]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide"
},
{
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 "3,5-dimethoxy-N-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl
]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]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-keto-2-[(2S)-2-methylindolin-1-yl]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/C23H23N3O4S/c1-14-8-15-6-4-5-7-20(15)26(14)21(27)
11-17-13-31-23(24-17)25-22(28)16-9-18(29-2)12-19(10-16)30-3/h4-7,9-10,12-14H,8
,11H2,1-3H3,(H,24,25,28)/t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GVBYZZQRBKFQES-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "437.14092740"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H23N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2=CC=CC=C2N1C(=O)CC3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1CC2=CC=CC=C2N1C(=O)CC3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)
OC)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 { 109, 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 "437.14092740"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}