PC-Compounds ::= {
{
id {
id cid 1459091
},
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,
h,
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,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
12,
12,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
22,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
22,
23,
13,
24,
28,
31,
8,
11,
13,
21,
23,
23,
24,
49,
9,
32,
33,
10,
34,
35,
11,
14,
15,
13,
16,
19,
36,
17,
37,
18,
38,
20,
39,
40,
18,
21,
41,
42,
43,
44,
45,
46,
47,
22,
48,
25,
26,
27,
28,
50,
29,
51,
30,
30,
52,
53,
54,
55,
56
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 19,
bottom 16,
below 36,
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,
55,
56
},
conformers {
{
x {
{ 47092, 10, -4 },
{ 9479, 10, -3 },
{ 32202, 10, -4 },
{ 41701, 10, -4 },
{ 98362, 10, -4 },
{ 61874, 10, -4 },
{ 48025, 10, -4 },
{ 104198, 10, -4 },
{ 98362, 10, -4 },
{ 889, 10, -2 },
{ 889, 10, -2 },
{ 111254, 10, -4 },
{ 101469, 10, -4 },
{ 8024, 10, -3 },
{ 8024, 10, -3 },
{ 114361, 10, -4 },
{ 7158, 10, -3 },
{ 7158, 10, -3 },
{ 117932, 10, -4 },
{ 124146, 10, -4 },
{ 62919, 10, -4 },
{ 53784, 10, -4 },
{ 52092, 10, -4 },
{ 3808, 10, -3 },
{ 34013, 10, -4 },
{ 3989, 10, -3 },
{ 24067, 10, -4 },
{ 35823, 10, -4 },
{ 2, 10, 0 },
{ 25878, 10, -4 },
{ 37634, 10, -4 },
{ 108807, 10, -4 },
{ 108807, 10, -4 },
{ 103736, 10, -4 },
{ 95852, 10, -4 },
{ 109328, 10, -4 },
{ 8024, 10, -3 },
{ 8024, 10, -3 },
{ 108222, 10, -4 },
{ 114155, 10, -4 },
{ 6621, 10, -3 },
{ 122547, 10, -4 },
{ 122073, 10, -4 },
{ 113318, 10, -4 },
{ 122867, 10, -4 },
{ 130212, 10, -4 },
{ 125424, 10, -4 },
{ 52495, 10, -4 },
{ 51669, 10, -4 },
{ 46056, 10, -4 },
{ 20423, 10, -4 },
{ 13834, 10, -4 },
{ 23356, 10, -4 },
{ 43298, 10, -4 },
{ 35112, 10, -4 },
{ 3197, 10, -3 }
},
y {
{ -8941, 10, -4 },
{ -473, 10, -2 },
{ 181, 10, -3 },
{ 44352, 10, -4 },
{ -30352, 10, -4 },
{ -236, 10, -3 },
{ 8855, 10, -4 },
{ -22305, 10, -4 },
{ -14258, 10, -4 },
{ -17305, 10, -4 },
{ -27305, 10, -4 },
{ -4192, 10, -3 },
{ -39857, 10, -4 },
{ -12305, 10, -4 },
{ -32305, 10, -4 },
{ -51425, 10, -4 },
{ -17305, 10, -4 },
{ -27305, 10, -4 },
{ -34476, 10, -4 },
{ -53487, 10, -4 },
{ -12305, 10, -4 },
{ -16372, 10, -4 },
{ -281, 10, -4 },
{ 99, 10, -2 },
{ 19036, 10, -4 },
{ 27126, 10, -4 },
{ 20081, 10, -4 },
{ 36261, 10, -4 },
{ 29216, 10, -4 },
{ 37307, 10, -4 },
{ 53487, 10, -4 },
{ -26452, 10, -4 },
{ -18158, 10, -4 },
{ -11165, 10, -4 },
{ -8588, 10, -4 },
{ -36026, 10, -4 },
{ -6105, 10, -4 },
{ -38505, 10, -4 },
{ -52298, 10, -4 },
{ -57621, 10, -4 },
{ -30405, 10, -4 },
{ -38617, 10, -4 },
{ -29862, 10, -4 },
{ -30336, 10, -4 },
{ -59554, 10, -4 },
{ -54765, 10, -4 },
{ -4742, 10, -3 },
{ -22437, 10, -4 },
{ 13871, 10, -4 },
{ 26478, 10, -4 },
{ 15065, 10, -4 },
{ 29864, 10, -4 },
{ 42971, 10, -4 },
{ 56009, 10, -4 },
{ 59151, 10, -4 },
{ 50965, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
10,
10,
11,
12,
14,
15,
17,
21,
25,
25,
26,
27,
28,
29
},
aid2 {
22,
23,
21,
23,
11,
14,
15,
19,
17,
18,
18,
22,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 648, 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 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 '00000371E07B3000400000000000000000000000000162C000003060
0000000000005801D000001E04100000000D0CC5DE06B3D793C81408AC032572740082F8A9652A
390988353E6CD88C26B2E4BD9B8431286CC713C8E9A7BAC8D08E08000300000200001000060000
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-methoxy-N-[4-[1-[(2S)-2-methylbutanoyl]indolin-5-yl]thia
zol-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-methoxy-N-[4-[1-[(2S)-2-methyl-1-oxobutyl]-2,3-dihydroin
dol-5-yl]-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-methoxy-N-[4-[1-[(2S)-2-methylbutanoyl]-2,
3-dihydroindol-5-yl]-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-methoxy-N-[4-[1-[(2S)-2-methylbutanoyl]-2,3-dihydroindol
-5-yl]-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-methoxy-N-[4-[1-[(2S)-2-methylbutanoyl]-2,3-dihydroindol
-5-yl]-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 "3-methoxy-N-[4-[1-[(2S)-2-methylbutanoyl]indolin-5-yl]thia
zol-2-yl]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/C24H25N3O3S/c1-4-15(2)23(29)27-11-10-17-12-16(8-9
-21(17)27)20-14-31-24(25-20)26-22(28)18-6-5-7-19(13-18)30-3/h5-9,12-15H,4,10-1
1H2,1-3H3,(H,25,26,28)/t15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NOGHOYIGDORKCB-HNNXBMFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "435.16166284"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H25N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4
)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H](C)C(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=C
C=C4)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 { 998, 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 "435.16166284"
}
},
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
}
}
}