PC-Compounds ::= {
{
id {
id cid 64542883
},
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
},
element {
s,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
15,
15,
15,
16,
17,
17,
17,
18,
19,
19,
20,
21,
21,
21
},
aid2 {
14,
18,
10,
11,
12,
13,
6,
17,
25,
7,
14,
7,
15,
22,
18,
11,
13,
23,
24,
14,
16,
19,
12,
16,
26,
27,
20,
28,
29,
30,
31,
32,
33,
21,
34,
35,
36,
20,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 15,
below 22,
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
},
conformers {
{
x {
{ 77698, 10, -4 },
{ 34088, 10, -4 },
{ 34088, 10, -4 },
{ 93301, 10, -4 },
{ 69554, 10, -4 },
{ 8336, 10, -3 },
{ 79328, 10, -4 },
{ 2, 10, 0 },
{ 59906, 10, -4 },
{ 41906, 10, -4 },
{ 24339, 10, -4 },
{ 41906, 10, -4 },
{ 24339, 10, -4 },
{ 68547, 10, -4 },
{ 77451, 10, -4 },
{ 50846, 10, -4 },
{ 97333, 10, -4 },
{ 84361, 10, -4 },
{ 59906, 10, -4 },
{ 50846, 10, -4 },
{ 107274, 10, -4 },
{ 8586, 10, -3 },
{ 15153, 10, -4 },
{ 15153, 10, -4 },
{ 96965, 10, -4 },
{ 24339, 10, -4 },
{ 18294, 10, -4 },
{ 18294, 10, -4 },
{ 24339, 10, -4 },
{ 82453, 10, -4 },
{ 73787, 10, -4 },
{ 72449, 10, -4 },
{ 50774, 10, -4 },
{ 97742, 10, -4 },
{ 91312, 10, -4 },
{ 9053, 10, -3 },
{ 65264, 10, -4 },
{ 50774, 10, -4 },
{ 107946, 10, -4 },
{ 113438, 10, -4 },
{ 106602, 10, -4 }
},
y {
{ -9562, 10, -4 },
{ -4536, 10, -4 },
{ -27006, 10, -4 },
{ 16771, 10, -4 },
{ 442, 10, -3 },
{ 15688, 10, -4 },
{ 6537, 10, -4 },
{ -15771, 10, -4 },
{ -10563, 10, -4 },
{ -10771, 10, -4 },
{ -6761, 10, -4 },
{ -20771, 10, -4 },
{ -24781, 10, -4 },
{ -5529, 10, -4 },
{ 23755, 10, -4 },
{ -5424, 10, -4 },
{ 25922, 10, -4 },
{ -2104, 10, -4 },
{ -20979, 10, -4 },
{ -26118, 10, -4 },
{ 27006, 10, -4 },
{ 21361, 10, -4 },
{ -11905, 10, -4 },
{ -19637, 10, -4 },
{ 11769, 10, -4 },
{ -561, 10, -4 },
{ -5382, 10, -4 },
{ -2616, 10, -3 },
{ -30981, 10, -4 },
{ 27419, 10, -4 },
{ 28757, 10, -4 },
{ 20092, 10, -4 },
{ 775, 10, -4 },
{ 32109, 10, -4 },
{ 27399, 10, -4 },
{ -2729, 10, -4 },
{ -241, 10, -2 },
{ -32317, 10, -4 },
{ 20842, 10, -4 },
{ 27678, 10, -4 },
{ 33169, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
7,
9,
9,
10,
10,
12,
19
},
aid2 {
14,
18,
7,
14,
15,
18,
16,
19,
12,
16,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 331, 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 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 1
},
{
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 '00000371E07B30004000000000000000000000000001600000003000
0000048000000001C000001E04100000000C2CE5DE06B28792C81408A4032462440082F8A0612A
380888B43EAC980D66A2A4B11B96382AE5D011AAA807B0D0120E20000100000040004000020000
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 "1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-4-yl]-
N-ethyl-ethanamine"
},
{
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 "1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-thiazolyl]-
N-ethylethanamine"
},
{
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 "1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-th
iazol-4-yl]-N-ethylethanamine"
},
{
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 "1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-4
-yl]-N-ethylethanamine"
},
{
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 "1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-4
-yl]-N-ethyl-ethanamine"
},
{
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 "1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-4-yl]e
thyl-ethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H20N2O2S/c1-3-17-11(2)13-10-21-16(18-13)12-5-6
-14-15(9-12)20-8-4-7-19-14/h5-6,9-11,17H,3-4,7-8H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NNOGWFOLZVHNDV-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 { 29, 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 "304.12454906"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H20N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "304.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(C)C1=CSC(=N1)C2=CC3=C(C=C2)OCCCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(C)C1=CSC(=N1)C2=CC3=C(C=C2)OCCCO3"
},
{
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 { 716, 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 "304.12454906"
}
},
count {
heavy-atom 21,
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
}
}
}