PC-Compounds ::= {
{
id {
id cid 51578765
},
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
},
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,
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,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
15,
15,
15,
16,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
17,
20,
10,
14,
23,
26,
24,
27,
9,
14,
29,
10,
11,
37,
16,
17,
10,
13,
28,
15,
30,
31,
14,
16,
32,
33,
34,
35,
36,
19,
38,
39,
20,
18,
21,
22,
40,
41,
42,
43,
23,
44,
25,
45,
24,
25,
46,
47,
48,
49,
50,
51,
52
},
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,
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
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 13,
bottom 10,
below 28,
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
},
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 },
{ 31482, 10, -4 },
{ 29672, 10, -4 },
{ 35103, 10, -4 },
{ 47305, 10, -4 },
{ 3917, 10, -3 },
{ 33739, 10, -4 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 27861, 10, -4 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 41004, 10, -4 },
{ 27126, 10, -4 },
{ 24531, 10, -4 },
{ 25365, 10, -4 },
{ 29963, 10, -4 },
{ 30796, 10, -4 },
{ 47953, 10, -4 },
{ 53471, 10, -4 },
{ 46657, 10, -4 },
{ 41715, 10, -4 },
{ 38879, 10, -4 },
{ 38046, 10, -4 },
{ 32877, 10, -4 },
{ 24217, 10, -4 },
{ 22845, 10, -4 },
{ 54625, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ -17813, 10, -4 },
{ 33194, 10, -4 },
{ 9969, 10, -4 },
{ -5369, 10, -3 },
{ -6369, 10, -3 },
{ 17014, 10, -4 },
{ 43375, 10, -4 },
{ -17813, 10, -4 },
{ 26149, 10, -4 },
{ 34239, 10, -4 },
{ 51465, 10, -4 },
{ -212, 10, -4 },
{ 27194, 10, -4 },
{ 8924, 10, -4 },
{ 606, 10, -2 },
{ -8302, 10, -4 },
{ -2369, 10, -3 },
{ -3369, 10, -3 },
{ 6869, 10, -3 },
{ -8302, 10, -4 },
{ -3869, 10, -3 },
{ -3869, 10, -3 },
{ -4869, 10, -3 },
{ -5369, 10, -3 },
{ -4869, 10, -3 },
{ -4869, 10, -3 },
{ -6869, 10, -3 },
{ 21133, 10, -4 },
{ 16366, 10, -4 },
{ 54932, 10, -4 },
{ 47005, 10, -4 },
{ 3255, 10, -4 },
{ -4672, 10, -4 },
{ 21028, 10, -4 },
{ 27842, 10, -4 },
{ 3336, 10, -3 },
{ 44023, 10, -4 },
{ 57133, 10, -4 },
{ 6506, 10, -3 },
{ 72335, 10, -4 },
{ 73706, 10, -4 },
{ 65046, 10, -4 },
{ -3286, 10, -4 },
{ -3559, 10, -3 },
{ -3559, 10, -3 },
{ -5179, 10, -3 },
{ -43321, 10, -4 },
{ -4559, 10, -3 },
{ -5406, 10, -3 },
{ -7406, 10, -3 },
{ -7179, 10, -3 },
{ -63321, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
9,
16,
18,
18,
21,
22,
23,
24
},
aid2 {
17,
20,
16,
17,
6,
20,
21,
22,
23,
25,
24,
25
}
}
}
}
}
},
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 { 494, 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 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 '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-propyl-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-propylpropanamide"
},
{
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-propylpropanamide"
},
{
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-propylpropanamide"
},
{
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-propyl-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-propyl-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/C19H25N3O4S/c1-5-8-20-18(24)12(2)21-17(23)10-14-1
1-27-19(22-14)13-6-7-15(25-3)16(9-13)26-4/h6-7,9,11-12H,5,8,10H2,1-4H3,(H,20,2
4)(H,21,23)/t12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UNNTZLWUVQHLLX-LBPRGKRZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "391.15657746"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H25N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=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 "CCCNC(=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 "391.15657746"
}
},
count {
heavy-atom 27,
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
}
}
}