PC-Compounds ::= {
{
id {
id cid 443935
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21
},
aid2 {
12,
14,
18,
51,
4,
7,
9,
19,
5,
10,
22,
6,
11,
23,
8,
17,
24,
13,
16,
25,
15,
18,
21,
12,
26,
27,
15,
28,
29,
13,
30,
31,
14,
32,
33,
34,
16,
35,
36,
37,
38,
39,
20,
40,
41,
20,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
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,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 9,
bottom 7,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 10,
bottom 5,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 11,
bottom 6,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 17,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 13,
bottom 16,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 18,
bottom 15,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 14,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 16,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 20,
bottom 8,
below 42,
parity counterclockwise,
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 {
{ 86032, 10, -4 },
{ 24105, 10, -4 },
{ 68189, 10, -4 },
{ 59529, 10, -4 },
{ 59529, 10, -4 },
{ 5059, 10, -3 },
{ 76849, 10, -4 },
{ 41529, 10, -4 },
{ 68028, 10, -4 },
{ 5059, 10, -3 },
{ 68189, 10, -4 },
{ 77009, 10, -4 },
{ 76849, 10, -4 },
{ 8603, 10, -3 },
{ 41529, 10, -4 },
{ 85949, 10, -4 },
{ 48488, 10, -4 },
{ 33906, 10, -4 },
{ 59529, 10, -4 },
{ 38198, 10, -4 },
{ 3283, 10, -3 },
{ 6689, 10, -3 },
{ 59594, 10, -4 },
{ 57517, 10, -4 },
{ 84178, 10, -4 },
{ 61937, 10, -4 },
{ 65848, 10, -4 },
{ 46653, 10, -4 },
{ 54635, 10, -4 },
{ 72174, 10, -4 },
{ 64204, 10, -4 },
{ 7273, 10, -3 },
{ 82955, 10, -4 },
{ 7897, 10, -3 },
{ 9453, 10, -3 },
{ 3542, 10, -3 },
{ 39438, 10, -4 },
{ 92066, 10, -4 },
{ 87995, 10, -4 },
{ 54658, 10, -4 },
{ 48527, 10, -4 },
{ 30047, 10, -4 },
{ 56429, 10, -4 },
{ 54159, 10, -4 },
{ 62629, 10, -4 },
{ 39532, 10, -4 },
{ 32317, 10, -4 },
{ 29772, 10, -4 },
{ 27437, 10, -4 },
{ 35889, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -26272, 10, -4 },
{ 14862, 10, -4 },
{ -5367, 10, -4 },
{ -367, 10, -4 },
{ 9633, 10, -4 },
{ 1498, 10, -3 },
{ -367, 10, -4 },
{ 9842, 10, -4 },
{ -15782, 10, -4 },
{ -5713, 10, -4 },
{ 14633, 10, -4 },
{ -21059, 10, -4 },
{ 9633, 10, -4 },
{ -15851, 10, -4 },
{ -575, 10, -4 },
{ -5435, 10, -4 },
{ 25119, 10, -4 },
{ 16849, 10, -4 },
{ -10367, 10, -4 },
{ 26272, 10, -4 },
{ 4908, 10, -4 },
{ 3883, 10, -4 },
{ 18133, 10, -4 },
{ 19905, 10, -4 },
{ 394, 10, -3 },
{ -14627, 10, -4 },
{ -21586, 10, -4 },
{ -10503, 10, -4 },
{ -10411, 10, -4 },
{ 19383, 10, -4 },
{ 19383, 10, -4 },
{ -28404, 10, -4 },
{ 8557, 10, -4 },
{ 1546, 10, -3 },
{ -15817, 10, -4 },
{ 486, 10, -4 },
{ -6412, 10, -4 },
{ -6449, 10, -4 },
{ 418, 10, -4 },
{ 25732, 10, -4 },
{ 31319, 10, -4 },
{ 21702, 10, -4 },
{ -4997, 10, -4 },
{ -13467, 10, -4 },
{ -15736, 10, -4 },
{ 32327, 10, -4 },
{ 28235, 10, -4 },
{ 10301, 10, -4 },
{ 185, 10, -3 },
{ -485, 10, -4 },
{ 19509, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
3,
4,
5,
6,
7,
8,
12,
14,
18
},
aid2 {
19,
22,
23,
24,
25,
21,
32,
35,
2
}
}
}
}
}
},
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 { 465, 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 1
},
{
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 0
},
{
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 '00000371E07820004000000000000000000012000001800000003060
C0000480000060C00000001A04000800000F14A4C0028200000002080000000000000000000000
1000000000000000100220000000400004000020000180C0F00F8000000000000000A000050000
20000080000C000000'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 "(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapenta
cyclo[9.7.0.02,8.04,6.012,16]octadecan-15-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 "(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapenta
cyclo[9.7.0.02,8.04,6.012,16]octadecan-15-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 "(1S,2S,4R,6S,8S,11R<
/I>,12S,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-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 "(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapenta
cyclo[9.7.0.02,8.04,6.012,16]octadecan-15-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 "(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapenta
cyclo[9.7.0.02,8.04,6.012,16]octadecan-15-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 "(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapenta
cyclo[9.7.0.02,8.04,6.012,16]octadecan-15-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/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-1
1-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+
,17-,18-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OBMLHUPNRURLOK-XGRAFVIBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "306.20173675"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H30OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "306.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C
@@H]5[C@H](C4)S5)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 { 455, 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 "306.20173675"
}
},
count {
heavy-atom 21,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}