PC-Compounds ::= {
{
id {
id cid 5736
},
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
},
element {
cl,
s,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
21,
21,
22
},
aid2 {
19,
10,
12,
5,
8,
7,
17,
18,
6,
11,
10,
13,
8,
23,
24,
25,
26,
11,
12,
15,
14,
27,
16,
19,
28,
20,
29,
21,
30,
22,
31,
32,
33,
34,
35,
36,
37,
20,
38,
22,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 58374, 10, -4 },
{ 49036, 10, -4 },
{ 55963, 10, -4 },
{ 53374, 10, -4 },
{ 47139, 10, -4 },
{ 5033, 10, -3 },
{ 54669, 10, -4 },
{ 69609, 10, -4 },
{ 49364, 10, -4 },
{ 63374, 10, -4 },
{ 67384, 10, -4 },
{ 37234, 10, -4 },
{ 41839, 10, -4 },
{ 79514, 10, -4 },
{ 74909, 10, -4 },
{ 51625, 10, -4 },
{ 65935, 10, -4 },
{ 29544, 10, -4 },
{ 31862, 10, -4 },
{ 87204, 10, -4 },
{ 84886, 10, -4 },
{ 45892, 10, -4 },
{ 45296, 10, -4 },
{ 59107, 10, -4 },
{ 59703, 10, -4 },
{ 66064, 10, -4 },
{ 35925, 10, -4 },
{ 43288, 10, -4 },
{ 80824, 10, -4 },
{ 7346, 10, -3 },
{ 57211, 10, -4 },
{ 48934, 10, -4 },
{ 46039, 10, -4 },
{ 65472, 10, -4 },
{ 72118, 10, -4 },
{ 66399, 10, -4 },
{ 27333, 10, -4 },
{ 93122, 10, -4 },
{ 89415, 10, -4 }
},
y {
{ -18028, 10, -4 },
{ -31299, 10, -4 },
{ -382, 10, -4 },
{ 25152, 10, -4 },
{ -9392, 10, -4 },
{ -1721, 10, -3 },
{ 1689, 10, -3 },
{ 788, 10, -3 },
{ -17211, 10, -4 },
{ -2696, 10, -3 },
{ -9392, 10, -4 },
{ -2696, 10, -3 },
{ -13987, 10, -4 },
{ -34161, 10, -4 },
{ -13987, 10, -4 },
{ -34162, 10, -4 },
{ 34162, 10, -4 },
{ 24405, 10, -4 },
{ -21013, 10, -4 },
{ -31168, 10, -4 },
{ -21013, 10, -4 },
{ -31168, 10, -4 },
{ 21219, 10, -4 },
{ 1327, 10, -3 },
{ 3551, 10, -4 },
{ 11499, 10, -4 },
{ -3806, 10, -4 },
{ -7927, 10, -4 },
{ -4019, 10, -3 },
{ -7927, 10, -4 },
{ -4019, 10, -3 },
{ 36852, 10, -4 },
{ 39748, 10, -4 },
{ 31472, 10, -4 },
{ 18222, 10, -4 },
{ 23941, 10, -4 },
{ 30587, 10, -4 },
{ -35402, 10, -4 },
{ -19163, 10, -4 },
{ -35403, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
9,
10,
12,
13,
14,
15,
16,
19,
21
},
aid2 {
10,
13,
12,
15,
14,
16,
19,
20,
21,
22,
20,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 401, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07A20004400000000000000000000000000000000003060
00000400000000014000001E06000000000C06E1D826320183000408800220420000020800202D
10088818080A880A2622A1331883300024C00138A80780C0200E00020020000400000004004000
080000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethyl-e
thanamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3-chloro-5-benzo[b][1]benzothiepinyl)oxy]-N,N-dimethyl
ethanamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N<
/I>-dimethylethanamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylet
hanamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethy
l-ethanamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl-dimethyl-
amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(1
3)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HDOZVRUNCMBHFH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "331.0797631"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H18ClNOS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "331.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 378, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "331.0797631"
}
},
count {
heavy-atom 22,
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
}
}
}