PC-Compounds ::= {
{
id {
id cid 51486339
},
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
},
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,
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,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
10,
13,
13,
13,
14,
15,
15,
15,
17,
17,
17,
18,
19,
19,
20,
20,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
16,
18,
11,
12,
21,
25,
22,
26,
9,
12,
28,
11,
17,
34,
14,
16,
11,
13,
27,
12,
14,
29,
30,
31,
32,
33,
18,
16,
19,
20,
24,
35,
36,
37,
21,
38,
23,
39,
22,
23,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 13,
bottom 11,
below 27,
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
},
conformers {
{
x {
{ 54071, 10, -4 },
{ 21537, 10, -4 },
{ 49116, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 33292, 10, -4 },
{ 35549, 10, -4 },
{ 37891, 10, -4 },
{ 3736, 10, -3 },
{ 35103, 10, -4 },
{ 31482, 10, -4 },
{ 3917, 10, -3 },
{ 47305, 10, -4 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 29672, 10, -4 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 33739, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 41004, 10, -4 },
{ 27126, 10, -4 },
{ 29963, 10, -4 },
{ 30796, 10, -4 },
{ 47953, 10, -4 },
{ 53471, 10, -4 },
{ 46657, 10, -4 },
{ 41715, 10, -4 },
{ 24531, 10, -4 },
{ 25365, 10, -4 },
{ 54625, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 39403, 10, -4 },
{ 36261, 10, -4 },
{ 28075, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ -13768, 10, -4 },
{ 37239, 10, -4 },
{ 14014, 10, -4 },
{ -49646, 10, -4 },
{ -59646, 10, -4 },
{ 21059, 10, -4 },
{ 4742, 10, -3 },
{ -13768, 10, -4 },
{ 30194, 10, -4 },
{ 3833, 10, -4 },
{ 38284, 10, -4 },
{ 12969, 10, -4 },
{ 31239, 10, -4 },
{ -4257, 10, -4 },
{ -29646, 10, -4 },
{ -19646, 10, -4 },
{ 5551, 10, -3 },
{ -4257, 10, -4 },
{ -34646, 10, -4 },
{ -34646, 10, -4 },
{ -44646, 10, -4 },
{ -49646, 10, -4 },
{ -44646, 10, -4 },
{ 64646, 10, -4 },
{ -44646, 10, -4 },
{ -64646, 10, -4 },
{ 25178, 10, -4 },
{ 20411, 10, -4 },
{ 73, 10, -2 },
{ -627, 10, -4 },
{ 25074, 10, -4 },
{ 31888, 10, -4 },
{ 37406, 10, -4 },
{ 48068, 10, -4 },
{ 58977, 10, -4 },
{ 5105, 10, -3 },
{ 759, 10, -4 },
{ -31546, 10, -4 },
{ -31546, 10, -4 },
{ -47745, 10, -4 },
{ 62124, 10, -4 },
{ 70309, 10, -4 },
{ 67167, 10, -4 },
{ -39276, 10, -4 },
{ -41546, 10, -4 },
{ -50015, 10, -4 },
{ -70015, 10, -4 },
{ -67746, 10, -4 },
{ -59276, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
9,
14,
15,
15,
19,
20,
21,
22
},
aid2 {
16,
18,
14,
16,
6,
18,
19,
20,
21,
23,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 479, 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 2
},
{
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 8
},
{
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 '00000371E07B38004000000000000000000000000001600000003000
0000000000000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A
380888B5BEAC980D66BAA4F53B94302A64D611AAA807B0D0120E20000100000040004000020000
008000000000000000'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 "(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]ami
no]-N-ethyl-propanamide"
},
{
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 "(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethy
l]amino]-N-ethylpropanamide"
},
{
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 "(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-y
l]acetyl]amino]-N-ethylpropanamide"
},
{
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 "(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acety
l]amino]-N-ethylpropanamide"
},
{
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 "(2S)-2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethano
ylamino]-N-ethyl-propanamide"
},
{
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 "(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]ami
no]-N-ethyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H23N3O4S/c1-5-19-17(23)11(2)20-16(22)9-13-10-2
6-18(21-13)12-6-7-14(24-3)15(8-12)25-4/h6-8,10-11H,5,9H2,1-4H3,(H,19,23)(H,20,
22)/t11-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JMLXGRDHKGSCLD-NSHDSACASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "377.14092740"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H23N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C(C)NC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)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 "CCNC(=O)[C@H](C)NC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)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 { 118, 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 "377.14092740"
}
},
count {
heavy-atom 26,
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
}
}
}