PC-Compounds ::= {
{
id {
id cid 60622848
},
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
},
element {
s,
f,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
25,
26,
27,
27,
28,
28,
29,
30,
31,
31
},
aid2 {
20,
22,
26,
12,
23,
31,
25,
31,
9,
11,
12,
10,
16,
17,
15,
20,
10,
32,
33,
34,
35,
14,
36,
37,
13,
15,
38,
39,
18,
19,
22,
40,
41,
42,
43,
44,
45,
26,
46,
27,
47,
21,
24,
28,
48,
24,
25,
49,
29,
30,
30,
50,
29,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 77742, 10, -4 },
{ 2, 10, 0 },
{ 5616, 10, -3 },
{ 12232, 10, -3 },
{ 12232, 10, -3 },
{ 5797, 10, -3 },
{ 79671, 10, -4 },
{ 85832, 10, -4 },
{ 63848, 10, -4 },
{ 73794, 10, -4 },
{ 48025, 10, -4 },
{ 62038, 10, -4 },
{ 71983, 10, -4 },
{ 43958, 10, -4 },
{ 7605, 10, -3 },
{ 89616, 10, -4 },
{ 75604, 10, -4 },
{ 34013, 10, -4 },
{ 49836, 10, -4 },
{ 86877, 10, -4 },
{ 95537, 10, -4 },
{ 7105, 10, -3 },
{ 112858, 10, -4 },
{ 104198, 10, -4 },
{ 112858, 10, -4 },
{ 29945, 10, -4 },
{ 45768, 10, -4 },
{ 95537, 10, -4 },
{ 104198, 10, -4 },
{ 35823, 10, -4 },
{ 128156, 10, -4 },
{ 65557, 10, -4 },
{ 58276, 10, -4 },
{ 72084, 10, -4 },
{ 79366, 10, -4 },
{ 42009, 10, -4 },
{ 48458, 10, -4 },
{ 77999, 10, -4 },
{ 7155, 10, -3 },
{ 88968, 10, -4 },
{ 95783, 10, -4 },
{ 90265, 10, -4 },
{ 81268, 10, -4 },
{ 73082, 10, -4 },
{ 6994, 10, -3 },
{ 30368, 10, -4 },
{ 56002, 10, -4 },
{ 64884, 10, -4 },
{ 104198, 10, -4 },
{ 49413, 10, -4 },
{ 90168, 10, -4 },
{ 104198, 10, -4 },
{ 33301, 10, -4 },
{ 132765, 10, -4 },
{ 132765, 10, -4 }
},
y {
{ -23964, 10, -4 },
{ 32851, 10, -4 },
{ -5781, 10, -4 },
{ -21849, 10, -4 },
{ -37943, 10, -4 },
{ 11444, 10, -4 },
{ 2658, 10, -3 },
{ -9951, 10, -4 },
{ 19535, 10, -4 },
{ 18489, 10, -4 },
{ 1249, 10, -3 },
{ 2309, 10, -4 },
{ 1264, 10, -4 },
{ 21625, 10, -4 },
{ -7872, 10, -4 },
{ 25534, 10, -4 },
{ 35715, 10, -4 },
{ 2267, 10, -3 },
{ 29715, 10, -4 },
{ -19896, 10, -4 },
{ -24896, 10, -4 },
{ -16532, 10, -4 },
{ -24896, 10, -4 },
{ -19896, 10, -4 },
{ -34896, 10, -4 },
{ 31806, 10, -4 },
{ 38851, 10, -4 },
{ -34896, 10, -4 },
{ -39896, 10, -4 },
{ 39896, 10, -4 },
{ -29896, 10, -4 },
{ 25494, 10, -4 },
{ 22252, 10, -4 },
{ 1253, 10, -3 },
{ 15771, 10, -4 },
{ 1099, 10, -3 },
{ 6305, 10, -4 },
{ 2764, 10, -4 },
{ 7449, 10, -4 },
{ 19368, 10, -4 },
{ 24886, 10, -4 },
{ 317, 10, -2 },
{ 38237, 10, -4 },
{ 41379, 10, -4 },
{ 33193, 10, -4 },
{ 17655, 10, -4 },
{ 29067, 10, -4 },
{ -1718, 10, -3 },
{ -13696, 10, -4 },
{ 43867, 10, -4 },
{ -37996, 10, -4 },
{ -46096, 10, -4 },
{ 4556, 10, -3 },
{ -34043, 10, -4 },
{ -25749, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
14,
14,
15,
18,
19,
21,
21,
23,
23,
25,
26,
27,
28
},
aid2 {
20,
22,
15,
20,
18,
19,
22,
26,
27,
24,
28,
24,
25,
29,
30,
30,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 598, 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 0
},
{
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 '00000371E07B31004000000000000000000000000001624000003060
0000000000004801D000001F04000000000C0CC5DE0FB28F93081408AC032572540082F8A0612A
380888353EAC981D66BAA4F51BB4302A64C611AEA807B0D0120E20000100000040004000020000
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 "2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[2-(dimethylami
no)ethyl]-N-[(3-fluorophenyl)methyl]acetamide"
},
{
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 "2-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-[2-(dimethylami
no)ethyl]-N-[(3-fluorophenyl)methyl]acetamide"
},
{
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 "2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-
(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide"
},
{
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 "2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(dimeth
ylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide"
},
{
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 "2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(dimeth
ylamino)ethyl]-N-[(3-fluorophenyl)methyl]ethanamide"
},
{
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 "2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[2-(dimethylami
no)ethyl]-N-(3-fluorobenzyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H24FN3O3S/c1-26(2)8-9-27(13-16-4-3-5-18(24)10-
16)22(28)12-19-14-31-23(25-19)17-6-7-20-21(11-17)30-15-29-20/h3-7,10-11,14H,8-
9,12-13,15H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KPVASXLTWDESJZ-UHFFFAOYSA-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 "441.15224097"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H24FN3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCN(CC1=CC(=CC=C1)F)C(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OC
O4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCN(CC1=CC(=CC=C1)F)C(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OC
O4"
},
{
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 { 831, 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 "441.15224097"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}