PC-Compounds ::= {
{
id {
id cid 163871
},
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
},
element {
s,
o,
o,
o,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21
},
aid2 {
15,
17,
16,
18,
8,
46,
9,
45,
6,
7,
24,
12,
13,
14,
8,
22,
23,
16,
25,
10,
11,
26,
17,
27,
28,
15,
19,
29,
30,
31,
32,
33,
34,
35,
36,
37,
18,
38,
39,
40,
41,
20,
21,
42,
21,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 7,
bottom 16,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 10,
bottom 11,
below 26,
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
},
conformers {
{
x {
{ 72241, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 72125, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 72241, 10, -4 },
{ 81301, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 81301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 4269, 10, -3 },
{ 45981, 10, -4 },
{ 7758, 10, -3 },
{ 8741, 10, -3 },
{ 83392, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 83392, 10, -4 },
{ 8741, 10, -3 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 77458, 10, -4 },
{ 54641, 10, -4 }
},
y {
{ 973, 10, -3 },
{ 76, 10, -4 },
{ -19924, 10, -4 },
{ 40422, 10, -4 },
{ -29924, 10, -4 },
{ -34924, 10, -4 },
{ -19924, 10, -4 },
{ -14924, 10, -4 },
{ 30423, 10, -4 },
{ 25284, 10, -4 },
{ 25076, 10, -4 },
{ -39924, 10, -4 },
{ -43584, 10, -4 },
{ -26264, 10, -4 },
{ 15076, 10, -4 },
{ -4924, 10, -4 },
{ 14868, 10, -4 },
{ 10076, 10, -4 },
{ 30076, 10, -4 },
{ 15076, 10, -4 },
{ 25076, 10, -4 },
{ -14098, 10, -4 },
{ -21, 10, -1 },
{ -33024, 10, -4 },
{ -21124, 10, -4 },
{ 33574, 10, -4 },
{ 24223, 10, -4 },
{ 31121, 10, -4 },
{ -34554, 10, -4 },
{ -43024, 10, -4 },
{ -45293, 10, -4 },
{ -46684, 10, -4 },
{ -48953, 10, -4 },
{ -40484, 10, -4 },
{ -23164, 10, -4 },
{ -20894, 10, -4 },
{ -29364, 10, -4 },
{ 902, 10, -4 },
{ -6, 10, -1 },
{ 9031, 10, -4 },
{ 15929, 10, -4 },
{ 36276, 10, -4 },
{ 11976, 10, -4 },
{ 28176, 10, -4 },
{ 43584, 10, -4 },
{ -26124, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
11,
11,
15,
18,
19,
20
},
aid2 {
3,
4,
15,
19,
18,
20,
21,
21
}
}
}
}
}
},
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 { 321, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 6
},
{
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 '00000371E07A30004000000000000000000000000000000000003440
00000000000000910000001E04100800000C9CE5D806B20782C006088002204200000208002028
100888920E08880F3622A4311A867820A6D011BBB807C0C0B00E00000100000420000000020000
084000000000000000'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 "8-[3-(tert-butylamino)-2-hydroxy-propoxy]thiochroman-4-ol"
},
{
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 "8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-1-
benzothiopyran-4-ol"
},
{
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 "8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydr
o-2H-thiochromen-4-ol"
},
{
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 "8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-th
iochromen-4-ol"
},
{
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 "8-[3-(tert-butylamino)-2-oxidanyl-propoxy]-3,4-dihydro-2H-
thiochromen-4-ol"
},
{
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 "8-[3-(tert-butylamino)-2-hydroxy-propoxy]thiochroman-4-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H25NO3S/c1-16(2,3)17-9-11(18)10-20-14-6-4-5-12
-13(19)7-8-21-15(12)14/h4-6,11,13,17-19H,7-10H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RVGKVEPDZHPSBE-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 { 16, 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 "311.15551483"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H25NO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "311.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2O)O"
},
{
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 { 87, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "311.15551483"
}
},
count {
heavy-atom 21,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}