PC-Compounds ::= {
{
id {
id cid 44382489
},
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
},
element {
s,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17
},
aid2 {
2,
3,
4,
5,
17,
35,
36,
7,
9,
10,
18,
8,
14,
19,
11,
12,
17,
11,
15,
20,
12,
16,
21,
22,
23,
24,
25,
14,
15,
16,
26,
27,
28,
29,
30,
31,
32,
33,
34
},
order {
single,
double,
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
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 8,
bottom 14,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 11,
bottom 15,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 12,
bottom 16,
below 21,
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
},
conformers {
{
x {
{ 3359, 10, -3 },
{ 41408, 10, -4 },
{ 39825, 10, -4 },
{ 27355, 10, -4 },
{ 25771, 10, -4 },
{ 56318, 10, -4 },
{ 56746, 10, -4 },
{ 47736, 10, -4 },
{ 51746, 10, -4 },
{ 66446, 10, -4 },
{ 45511, 10, -4 },
{ 6498, 10, -3 },
{ 6798, 10, -3 },
{ 65755, 10, -4 },
{ 61746, 10, -4 },
{ 72216, 10, -4 },
{ 39918, 10, -4 },
{ 52889, 10, -4 },
{ 56746, 10, -4 },
{ 46527, 10, -4 },
{ 69136, 10, -4 },
{ 41645, 10, -4 },
{ 39925, 10, -4 },
{ 66647, 10, -4 },
{ 7115, 10, -3 },
{ 61936, 10, -4 },
{ 67135, 10, -4 },
{ 71955, 10, -4 },
{ 67332, 10, -4 },
{ 60366, 10, -4 },
{ 77301, 10, -4 },
{ 7661, 10, -3 },
{ 36952, 10, -4 },
{ 3404, 10, -3 },
{ 26696, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -1866, 10, -3 },
{ -12425, 10, -4 },
{ -26478, 10, -4 },
{ -10842, 10, -4 },
{ -24895, 10, -4 },
{ 30329, 10, -4 },
{ -641, 10, -4 },
{ 3698, 10, -4 },
{ 21266, 10, -4 },
{ 31026, 10, -4 },
{ 13447, 10, -4 },
{ 11961, 10, -4 },
{ 13447, 10, -4 },
{ 3698, 10, -4 },
{ 21266, 10, -4 },
{ 22673, 10, -4 },
{ -2537, 10, -4 },
{ 35494, 10, -4 },
{ -6841, 10, -4 },
{ 24613, 10, -4 },
{ 36612, 10, -4 },
{ 18295, 10, -4 },
{ 10757, 10, -4 },
{ 5989, 10, -4 },
{ 12566, 10, -4 },
{ 12068, 10, -4 },
{ -2346, 10, -4 },
{ 3698, 10, -4 },
{ 23956, 10, -4 },
{ 2731, 10, -3 },
{ 19127, 10, -4 },
{ 27048, 10, -4 },
{ 2908, 10, -4 },
{ -4511, 10, -4 },
{ -31026, 10, -4 },
{ -2263, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
7,
9,
10
},
aid2 {
14,
15,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 439, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
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 "2021.05.07"
},
value binary '00000371E07230004000000000000000000000000001800000003060
C000060C000000000000001A00104000000F00A080020000000000000000000000300000000000
0000000000000000000200000000000004000000000180C0F00F80000000000000008000040000
200001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-tetracyclo[5.3.1.03,8.05,9]undecanylmethyl sulfamate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "sulfamic acid 5-tetracyclo[5.3.1.03,8.05,9]undecanylmethyl
ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-tetracyclo[5.3.1.03,8.05,9]undecan
ylmethyl sulfamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-tetracyclo[5.3.1.03,8.05,9]undecanylmethyl sulfamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-tetracyclo[5.3.1.03,8.05,9]undecanylmethyl sulfamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "sulfamic acid 5-tetracyclo[5.3.1.03,8.05,9]undecanylmethyl
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H19NO3S/c13-17(14,15)16-6-12-4-8-1-7-2-9(5-12)
11(8)10(12)3-7/h7-11H,1-6H2,(H2,13,14,15)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TZNSXOZRYHBIHG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "257.10856464"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H19NO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "257.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2CC3CC4(CC1C3C4C2)COS(=O)(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2CC3CC4(CC1C3C4C2)COS(=O)(=O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 778, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "257.10856464"
}
},
count {
heavy-atom 17,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}