PC-Compounds ::= {
{
id {
id cid 68684577
},
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
},
element {
s,
o,
o,
o,
n,
n,
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,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
26,
26,
26,
27,
27,
27
},
aid2 {
18,
19,
16,
23,
26,
25,
27,
10,
13,
16,
17,
19,
8,
9,
10,
28,
11,
29,
30,
12,
31,
32,
15,
13,
33,
34,
14,
35,
36,
37,
38,
15,
39,
40,
41,
17,
18,
42,
20,
21,
22,
23,
43,
24,
44,
25,
25,
45,
46,
47,
48,
49,
50,
51
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 28,
parity any,
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
},
conformers {
{
x {
{ 71147, 10, -4 },
{ 38, 10, -1 },
{ 62526, 10, -4 },
{ 82417, 10, -4 },
{ 4666, 10, -3 },
{ 56366, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 64456, 10, -4 },
{ 66147, 10, -4 },
{ 70215, 10, -4 },
{ 64337, 10, -4 },
{ 8016, 10, -3 },
{ 68404, 10, -4 },
{ 84227, 10, -4 },
{ 7835, 10, -3 },
{ 52581, 10, -4 },
{ 92362, 10, -4 },
{ 38048, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 33107, 10, -4 },
{ 25124, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 29132, 10, -4 },
{ 65745, 10, -4 },
{ 58171, 10, -4 },
{ 83804, 10, -4 },
{ 90393, 10, -4 },
{ 53229, 10, -4 },
{ 46415, 10, -4 },
{ 51933, 10, -4 },
{ 91714, 10, -4 },
{ 98528, 10, -4 },
{ 9301, 10, -3 }
},
y {
{ 3768, 10, -4 },
{ 7132, 10, -4 },
{ -39343, 10, -4 },
{ -41434, 10, -4 },
{ 22132, 10, -4 },
{ -2813, 10, -4 },
{ 37132, 10, -4 },
{ 42132, 10, -4 },
{ 42479, 10, -4 },
{ 27132, 10, -4 },
{ 37132, 10, -4 },
{ 37341, 10, -4 },
{ 27132, 10, -4 },
{ 26924, 10, -4 },
{ 21786, 10, -4 },
{ 12132, 10, -4 },
{ 7132, 10, -4 },
{ 112, 10, -2 },
{ -4892, 10, -4 },
{ -14027, 10, -4 },
{ -22118, 10, -4 },
{ -15073, 10, -4 },
{ -31253, 10, -4 },
{ -24208, 10, -4 },
{ -32298, 10, -4 },
{ -38298, 10, -4 },
{ -42479, 10, -4 },
{ 43332, 10, -4 },
{ 46882, 10, -4 },
{ 46882, 10, -4 },
{ 47177, 10, -4 },
{ 47269, 10, -4 },
{ 36056, 10, -4 },
{ 42958, 10, -4 },
{ 43178, 10, -4 },
{ 3628, 10, -3 },
{ 21306, 10, -4 },
{ 28209, 10, -4 },
{ 27985, 10, -4 },
{ 21087, 10, -4 },
{ 15586, 10, -4 },
{ 17264, 10, -4 },
{ -2147, 10, -3 },
{ -10057, 10, -4 },
{ -24856, 10, -4 },
{ -32132, 10, -4 },
{ -3765, 10, -3 },
{ -44464, 10, -4 },
{ -48645, 10, -4 },
{ -43127, 10, -4 },
{ -36313, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
7,
17,
20,
20,
21,
22,
23,
24
},
aid2 {
18,
19,
17,
19,
9,
18,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 57, 10, 1 }
},
{
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 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 4
},
{
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 '00000371E07B30004000000000000000000000000001600000003C40
8000000000000081C000001E04000000000D0CC5DE06B28793081408AC032572540082F8A0672A
38088835BEACD80D66A2A4B13B94302A64C611AAA887B0D0920E20000100000040004000020000
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 "3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3,4-dimethoxyp
henyl)thiazol-4-yl]methanone"
},
{
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 "3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3,4-dimethoxyp
henyl)-4-thiazolyl]methanone"
},
{
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 "3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(
3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone"
},
{
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 "3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3,4-dimethoxyp
henyl)-1,3-thiazol-4-yl]methanone"
},
{
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 "3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3,4-dimethoxyp
henyl)-1,3-thiazol-4-yl]methanone"
},
{
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 "3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3,4-dimethoxyp
henyl)thiazol-4-yl]methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H24N2O3S/c1-25-18-10-9-15(12-19(18)26-2)20-22-
16(13-27-20)21(24)23-11-5-7-14-6-3-4-8-17(14)23/h8-10,12-14H,3-7,11H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZBVKLTXBYXRSKG-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 { 43, 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 "384.15076381"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "384.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)C(=O)N3CCCC4C3=CCCC4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)C(=O)N3CCCC4C3=CCCC4)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 { 799, 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 "384.15076381"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}