PC-Compounds ::= {
{
id {
id cid 45781651
},
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,
58,
59,
60,
61,
62,
63
},
element {
s,
o,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33,
34,
35,
35,
35
},
aid2 {
18,
26,
15,
16,
22,
32,
23,
33,
34,
12,
16,
44,
15,
18,
45,
18,
21,
29,
34,
54,
12,
13,
14,
36,
15,
37,
38,
39,
40,
41,
42,
43,
17,
19,
20,
23,
46,
22,
47,
24,
26,
25,
25,
27,
28,
48,
49,
30,
50,
31,
51,
30,
31,
52,
53,
55,
56,
57,
58,
59,
60,
35,
61,
62,
63
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 7,
top 11,
bottom 15,
below 37,
parity clockwise,
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,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 72437, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 106221, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 64347, 10, -4 },
{ 90398, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 74128, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 78195, 10, -4 },
{ 3732, 10, -3 },
{ 79128, 10, -4 },
{ 72318, 10, -4 },
{ 88141, 10, -4 },
{ 8633, 10, -3 },
{ 76385, 10, -4 },
{ 92208, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 100343, 10, -4 },
{ 10441, 10, -3 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 5135, 10, -3 },
{ 49272, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 85294, 10, -4 },
{ 66152, 10, -4 },
{ 91785, 10, -4 },
{ 72741, 10, -4 },
{ 98374, 10, -4 },
{ 86753, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 110074, 10, -4 },
{ 106932, 10, -4 },
{ 98746, 10, -4 }
},
y {
{ 4059, 10, -4 },
{ -11873, 10, -4 },
{ -21873, 10, -4 },
{ -56873, 10, -4 },
{ -56873, 10, -4 },
{ 49648, 10, -4 },
{ -21873, 10, -4 },
{ 3127, 10, -4 },
{ 18072, 10, -4 },
{ 56693, 10, -4 },
{ -6873, 10, -4 },
{ -11873, 10, -4 },
{ 3127, 10, -4 },
{ -11873, 10, -4 },
{ -6873, 10, -4 },
{ -26873, 10, -4 },
{ -36873, 10, -4 },
{ 8127, 10, -4 },
{ -41873, 10, -4 },
{ -41873, 10, -4 },
{ 20151, 10, -4 },
{ -51873, 10, -4 },
{ -51873, 10, -4 },
{ 29286, 10, -4 },
{ -56873, 10, -4 },
{ 11491, 10, -4 },
{ 37376, 10, -4 },
{ 30332, 10, -4 },
{ 47557, 10, -4 },
{ 46512, 10, -4 },
{ 39467, 10, -4 },
{ -66873, 10, -4 },
{ -66873, 10, -4 },
{ 57738, 10, -4 },
{ 66873, 10, -4 },
{ -13073, 10, -4 },
{ -14973, 10, -4 },
{ 3127, 10, -4 },
{ 9327, 10, -4 },
{ 3127, 10, -4 },
{ -6504, 10, -4 },
{ -14973, 10, -4 },
{ -17243, 10, -4 },
{ -24973, 10, -4 },
{ 6227, 10, -4 },
{ -38773, 10, -4 },
{ -38773, 10, -4 },
{ -63073, 10, -4 },
{ 10843, 10, -4 },
{ 36728, 10, -4 },
{ 25316, 10, -4 },
{ 51528, 10, -4 },
{ 40115, 10, -4 },
{ 61709, 10, -4 },
{ -66873, 10, -4 },
{ -73073, 10, -4 },
{ -66873, 10, -4 },
{ -66873, 10, -4 },
{ -73073, 10, -4 },
{ -66873, 10, -4 },
{ 64352, 10, -4 },
{ 72537, 10, -4 },
{ 69395, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
9,
12,
17,
17,
19,
20,
21,
22,
23,
24,
24,
27,
28,
29,
29
},
aid2 {
18,
26,
18,
21,
7,
19,
20,
23,
22,
26,
25,
25,
27,
28,
30,
31,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.05.05"
},
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 { 719, 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 7
},
{
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 '00000371E07BB8004000000000000000000000000001600000003060
0000000000000001D000001E04100000000D2CC5DE06B3D792C81408AC032572740082F8A9652A
390988B5BE6CD88C67B2E4BDBB9431286DD717C8E9A7BAE89C8E08000108000000001000021000
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 "N-[(1S)-1-[[4-(4-acetamidophenyl)thiazol-2-yl]carbamoyl]-2
-methyl-propyl]-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-[(2S)-1-[[4-(4-acetamidophenyl)-2-thiazolyl]amino]-3-met
hyl-1-oxobutan-2-yl]-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-[(2S)-1-[[4-(4-acetamidophenyl)-1,3-thiazo
l-2-yl]amino]-3-methyl-1-oxobutan-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-[(2S)-1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-
3-methyl-1-oxobutan-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-[(2S)-1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-
3-methyl-1-oxidanylidene-butan-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-[(1S)-1-[[4-(4-acetamidophenyl)thiazol-2-yl]carbamoyl]-2
-methyl-propyl]-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/C25H28N4O5S/c1-14(2)22(28-23(31)17-10-19(33-4)12-
20(11-17)34-5)24(32)29-25-27-21(13-35-25)16-6-8-18(9-7-16)26-15(3)30/h6-14,22H
,1-5H3,(H,26,30)(H,28,31)(H,27,29,32)/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QVFOENWDPNPKQD-QFIPXVFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "496.17804118"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H28N4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C(C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)NC(=O)C3=CC(=
CC(=C3)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 "CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)NC(=O)C3
=CC(=CC(=C3)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 { 147, 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 "496.17804118"
}
},
count {
heavy-atom 35,
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
}
}
}