PC-Compounds ::= {
{
id {
id cid 9844827
},
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,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
element {
s,
o,
o,
o,
n,
n,
c,
c,
c,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
26,
27,
28,
29,
29,
29
},
aid2 {
3,
4,
6,
29,
16,
56,
6,
25,
27,
8,
9,
15,
30,
11,
13,
31,
10,
17,
32,
14,
16,
21,
12,
20,
22,
18,
23,
33,
14,
34,
35,
36,
37,
18,
38,
39,
19,
26,
19,
40,
41,
42,
43,
44,
45,
24,
46,
47,
48,
49,
50,
51,
52,
53,
25,
54,
55,
25,
27,
28,
57,
58,
59,
60,
61
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
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,
double,
triple,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 15,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 17,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 16,
bottom 14,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 20,
bottom 12,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 18,
bottom 23,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 19,
bottom 10,
below 26,
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,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 3, 10, 0 },
{ 107316, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 46079, 10, -4 },
{ 4, 10, 0 },
{ 91256, 10, -4 },
{ 82596, 10, -4 },
{ 100356, 10, -4 },
{ 100436, 10, -4 },
{ 73935, 10, -4 },
{ 73935, 10, -4 },
{ 82435, 10, -4 },
{ 91415, 10, -4 },
{ 91256, 10, -4 },
{ 110316, 10, -4 },
{ 110187, 10, -4 },
{ 82596, 10, -4 },
{ 116331, 10, -4 },
{ 64996, 10, -4 },
{ 100513, 10, -4 },
{ 73935, 10, -4 },
{ 64996, 10, -4 },
{ 55935, 10, -4 },
{ 55935, 10, -4 },
{ 118462, 10, -4 },
{ 46079, 10, -4 },
{ 126607, 10, -4 },
{ 2, 10, 0 },
{ 98584, 10, -4 },
{ 89924, 10, -4 },
{ 101157, 10, -4 },
{ 74001, 10, -4 },
{ 76344, 10, -4 },
{ 80255, 10, -4 },
{ 87406, 10, -4 },
{ 95388, 10, -4 },
{ 97362, 10, -4 },
{ 93376, 10, -4 },
{ 115537, 10, -4 },
{ 107633, 10, -4 },
{ 86581, 10, -4 },
{ 7861, 10, -3 },
{ 120971, 10, -4 },
{ 120907, 10, -4 },
{ 6106, 10, -3 },
{ 69042, 10, -4 },
{ 94313, 10, -4 },
{ 100561, 10, -4 },
{ 106713, 10, -4 },
{ 67735, 10, -4 },
{ 73935, 10, -4 },
{ 80135, 10, -4 },
{ 69042, 10, -4 },
{ 6106, 10, -3 },
{ 111508, 10, -4 },
{ 44153, 10, -4 },
{ 131657, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 14218, 10, -4 },
{ -18904, 10, -4 },
{ 24218, 10, -4 },
{ 4218, 10, -4 },
{ 226, 10, -2 },
{ 14218, 10, -4 },
{ 9218, 10, -4 },
{ 4218, 10, -4 },
{ 4149, 10, -4 },
{ -6267, 10, -4 },
{ 9218, 10, -4 },
{ 19218, 10, -4 },
{ -6197, 10, -4 },
{ -11475, 10, -4 },
{ 19218, 10, -4 },
{ -9365, 10, -4 },
{ 7399, 10, -4 },
{ 24218, 10, -4 },
{ -936, 10, -4 },
{ 3871, 10, -4 },
{ -16267, 10, -4 },
{ -782, 10, -4 },
{ 24564, 10, -4 },
{ 9009, 10, -4 },
{ 19426, 10, -4 },
{ -15166, 10, -4 },
{ 5835, 10, -4 },
{ -20967, 10, -4 },
{ 14218, 10, -4 },
{ 13524, 10, -4 },
{ -89, 10, -4 },
{ 12611, 10, -4 },
{ 27717, 10, -4 },
{ -5043, 10, -4 },
{ -12002, 10, -4 },
{ -16204, 10, -4 },
{ -16235, 10, -4 },
{ 18141, 10, -4 },
{ 25044, 10, -4 },
{ 10533, 10, -4 },
{ 13049, 10, -4 },
{ 28967, 10, -4 },
{ 28967, 10, -4 },
{ -5048, 10, -4 },
{ 3247, 10, -4 },
{ -919, 10, -4 },
{ -827, 10, -4 },
{ -16314, 10, -4 },
{ -22466, 10, -4 },
{ -16219, 10, -4 },
{ -782, 10, -4 },
{ -6982, 10, -4 },
{ -782, 10, -4 },
{ 29262, 10, -4 },
{ 29354, 10, -4 },
{ -23472, 10, -4 },
{ -58, 10, -4 },
{ -24564, 10, -4 },
{ 20418, 10, -4 },
{ 14218, 10, -4 },
{ 8018, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
8,
9,
10,
11,
12,
16,
24,
24
},
aid2 {
6,
25,
27,
30,
31,
32,
21,
22,
33,
2,
25,
27
}
}
}
}
}
},
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 { 859, 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 4
},
{
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 2
},
{
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 '00000371F07B30004000000000000000000000000001E20000003060
C0000000000078C18000001E04084800000F4CC19E04AE8090000202E21B146740789004002080
0010182030441800208200D1C080C40064880008480390C0F00F80000000000000009000048000
24000180000C000000'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,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-met
hylsulfonyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-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,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-met
hylsulfonyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4,7-dien-17-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,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-methylsulfonyl-6,7-diazapentacyc
lo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17
-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,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-met
hylsulfonyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-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,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-met
hylsulfonyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-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,10S,13R,14S,17R,18S)-17-ethynyl-6-mesyl-2,18-dimeth
yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4,7-dien-17-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/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15
(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H
2,2-4H3/t16-,17+,18-,19-,21-,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MHDDZDPNIDVLNK-ZGIWMXSJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "416.21336406"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H32N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2(C#C)O)CCC4C3(CC5=CN(N=C5C4)S(=O)(=O)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 "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@H]4[C@@]3(
CC5=CN(N=C5C4)S(=O)(=O)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 { 806, 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 "416.21336406"
}
},
count {
heavy-atom 29,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}