PC-Compounds ::= {
{
id {
id cid 39187
},
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
},
element {
s,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
4,
11,
5,
10,
14,
13,
20,
21,
5,
7,
12,
6,
8,
9,
13,
22,
23,
11,
24,
25,
10,
15,
16,
26,
27,
28,
29,
30,
31,
32,
17,
33,
34,
18,
35,
19,
36,
37,
38,
39,
19,
40,
41,
42,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 5,
bottom 7,
below 12,
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
},
conformers {
{
x {
{ 70547, 10, -4 },
{ 45274, 10, -4 },
{ 87771, 10, -4 },
{ 63518, 10, -4 },
{ 53364, 10, -4 },
{ 50274, 10, -4 },
{ 70871, 10, -4 },
{ 57123, 10, -4 },
{ 40274, 10, -4 },
{ 37183, 10, -4 },
{ 67328, 10, -4 },
{ 61326, 10, -4 },
{ 80417, 10, -4 },
{ 45274, 10, -4 },
{ 33424, 10, -4 },
{ 27029, 10, -4 },
{ 36613, 10, -4 },
{ 23219, 10, -4 },
{ 2, 10, 0 },
{ 97316, 10, -4 },
{ 85579, 10, -4 },
{ 73719, 10, -4 },
{ 65942, 10, -4 },
{ 51824, 10, -4 },
{ 59387, 10, -4 },
{ 67513, 10, -4 },
{ 73466, 10, -4 },
{ 67375, 10, -4 },
{ 59967, 10, -4 },
{ 55277, 10, -4 },
{ 7757, 10, -3 },
{ 85347, 10, -4 },
{ 51379, 10, -4 },
{ 47394, 10, -4 },
{ 35408, 10, -4 },
{ 25182, 10, -4 },
{ 39713, 10, -4 },
{ 31244, 10, -4 },
{ 33513, 10, -4 },
{ 19088, 10, -4 },
{ 1394, 10, -3 },
{ 95469, 10, -4 },
{ 103235, 10, -4 },
{ 99164, 10, -4 },
{ 91628, 10, -4 },
{ 8422, 10, -3 },
{ 79529, 10, -4 }
},
y {
{ -8012, 10, -4 },
{ 323, 10, -3 },
{ 10249, 10, -4 },
{ -325, 10, -4 },
{ -2647, 10, -4 },
{ -12158, 10, -4 },
{ 6452, 10, -4 },
{ -20005, 10, -4 },
{ -12158, 10, -4 },
{ -2647, 10, -4 },
{ -17918, 10, -4 },
{ 9432, 10, -4 },
{ 3472, 10, -4 },
{ 1323, 10, -3 },
{ -20005, 10, -4 },
{ -325, 10, -4 },
{ 1823, 10, -3 },
{ -17918, 10, -4 },
{ -8012, 10, -4 },
{ 7269, 10, -4 },
{ 20005, 10, -4 },
{ 11959, 10, -4 },
{ 10212, 10, -4 },
{ -23223, 10, -4 },
{ -25778, 10, -4 },
{ -24116, 10, -4 },
{ -18797, 10, -4 },
{ 10791, 10, -4 },
{ 15481, 10, -4 },
{ 8073, 10, -4 },
{ -2036, 10, -4 },
{ -289, 10, -4 },
{ 12154, 10, -4 },
{ 19056, 10, -4 },
{ -25879, 10, -4 },
{ 5593, 10, -4 },
{ 236, 10, -2 },
{ 2133, 10, -3 },
{ 12861, 10, -4 },
{ -22542, 10, -4 },
{ -6699, 10, -4 },
{ 135, 10, -3 },
{ 5421, 10, -4 },
{ 13187, 10, -4 },
{ 21364, 10, -4 },
{ 26055, 10, -4 },
{ 18646, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
5,
6,
9,
9,
10,
15,
16,
18
},
aid2 {
5,
10,
12,
6,
9,
10,
15,
16,
18,
19,
19
}
}
}
}
}
},
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 { 359, 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 2
},
{
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 '00000371E07B00004000000000000000000000000001600000003440
0000000000005801F000001C04000000000C08C55E04B2C0F30C1008A003246244008280202102
3008D8203864980820E2E09191842008608000E8C8071080C00E80000000000200000000000000
040000000000000000'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-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl
)-N,N-dimethyl-ethanamine"
},
{
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-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl
)-N,N-dimethylethanamine"
},
{
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-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl
)-N,N-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-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl
)-N,N-dimethylethanamine"
},
{
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-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl
)-N,N-dimethyl-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-(9-ethyl-1-methyl-3,4-dihydrothiopyran[3,4-b]indol-1-yl)
ethyl-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/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18
(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BRPOADLGOFPKKJ-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 { 34, 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 "302.18167001"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H26N2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "302.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1C2=CC=CC=C2C3=C1C(SCC3)(C)CCN(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1C2=CC=CC=C2C3=C1C(SCC3)(C)CCN(C)C"
},
{
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 { 335, 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 "302.18167001"
}
},
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
}
}
}