PC-Compounds ::= {
{
id {
id cid 70617542
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
21,
22,
23,
23,
23,
24,
24
},
aid2 {
15,
42,
20,
44,
21,
45,
25,
48,
26,
49,
25,
26,
9,
12,
35,
10,
11,
27,
13,
28,
29,
13,
30,
31,
14,
15,
32,
33,
34,
16,
36,
37,
17,
38,
18,
39,
40,
18,
19,
20,
22,
41,
21,
22,
43,
24,
25,
46,
26,
47
},
order {
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 8,
top 14,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 17,
bottom 12,
below 38,
parity counterclockwise,
type tetrahedral
},
planar {
left 23,
ltop 25,
lbottom 46,
right 24,
rtop 47,
rbottom 26,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 44217, 10, -4 },
{ 61701, 10, -4 },
{ 79518, 10, -4 },
{ 641, 10, -2 },
{ 20799, 10, -4 },
{ 5544, 10, -3 },
{ 29459, 10, -4 },
{ 26896, 10, -4 },
{ 18236, 10, -4 },
{ 15648, 10, -4 },
{ 8577, 10, -4 },
{ 35557, 10, -4 },
{ 5989, 10, -4 },
{ 35557, 10, -4 },
{ 44217, 10, -4 },
{ 44217, 10, -4 },
{ 52877, 10, -4 },
{ 52877, 10, -4 },
{ 61817, 10, -4 },
{ 61817, 10, -4 },
{ 70877, 10, -4 },
{ 70877, 10, -4 },
{ 4678, 10, -3 },
{ 3812, 10, -3 },
{ 5544, 10, -3 },
{ 29459, 10, -4 },
{ 17427, 10, -4 },
{ 21637, 10, -4 },
{ 14043, 10, -4 },
{ 2588, 10, -4 },
{ 10182, 10, -4 },
{ 35557, 10, -4 },
{ 4384, 10, -4 },
{ 0, 10, 0 },
{ 26896, 10, -4 },
{ 33436, 10, -4 },
{ 29451, 10, -4 },
{ 49586, 10, -4 },
{ 48202, 10, -4 },
{ 40232, 10, -4 },
{ 61745, 10, -4 },
{ 49586, 10, -4 },
{ 76235, 10, -4 },
{ 67034, 10, -4 },
{ 849, 10, -2 },
{ 4678, 10, -3 },
{ 3812, 10, -3 },
{ 6947, 10, -3 },
{ 1543, 10, -3 }
},
y {
{ 31, 10, -2 },
{ 43446, 10, -4 },
{ 33342, 10, -4 },
{ 76762, 10, -4 },
{ 81762, 10, -4 },
{ 91762, 10, -4 },
{ 66762, 10, -4 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 27759, 10, -4 },
{ 15512, 10, -4 },
{ 181, 10, -2 },
{ 25171, 10, -4 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 12753, 10, -4 },
{ 33447, 10, -4 },
{ 28308, 10, -4 },
{ 17892, 10, -4 },
{ 76762, 10, -4 },
{ 81762, 10, -4 },
{ 81762, 10, -4 },
{ 76762, 10, -4 },
{ 11953, 10, -4 },
{ 29364, 10, -4 },
{ 33748, 10, -4 },
{ 13907, 10, -4 },
{ 9523, 10, -4 },
{ 119, 10, -2 },
{ 3116, 10, -3 },
{ 23566, 10, -4 },
{ 69, 10, -2 },
{ 33926, 10, -4 },
{ 27023, 10, -4 },
{ 1, 10, 0 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 6554, 10, -4 },
{ 0, 10, 0 },
{ 14771, 10, -4 },
{ 46608, 10, -4 },
{ 30262, 10, -4 },
{ 70562, 10, -4 },
{ 87962, 10, -4 },
{ 79862, 10, -4 },
{ 78662, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
17,
17,
18,
19,
20,
21
},
aid2 {
8,
1,
18,
19,
20,
22,
21,
22
}
}
}
}
}
},
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 { 414, 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 8
},
{
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 6
},
{
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 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 "2021.05.07"
},
value binary '00000371E07A38000000000000000000000000006000000000003060
00000000000000C10000001E00100800000C3CE19806300E82C00200880220D208000200002020
000888800E88C80B362282911384700124D011999987D0F0B70EA0000100001840005000028000
30A000000000000000'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 "(1S,2S)-2-(cyclobutylamino)tetralin-1,5,6-triol;fumaric
acid"
},
{
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 "(E)-2-butenedioic
acid;(5S,6S)-6-(cyclobutylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol"
},
{
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 "(E)-but-2-enedioic
acid;(5S,6S)-6-(cyclobutylamino)-5,6,7,8-tetrahydronaphthalene-
1,2,5-triol"
},
{
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 "(E)-but-2-enedioic
acid;(5S,6S)-6-(cyclobutylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol"
},
{
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 "(E)-but-2-enedioic
acid;(5S,6S)-6-(cyclobutylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol"
},
{
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 "(1S,2S)-2-(cyclobutylamino)tetralin-1,5,6-triol;fumaric
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H19NO3.C4H4O4/c16-12-7-5-9-10(14(12)18)4-6-11(
13(9)17)15-8-2-1-3-8;5-3(6)1-2-4(7)8/h5,7-8,11,13,15-18H,1-4,6H2;1-2H,(H,5,6)(
H,7,8)/b;2-1+/t11-,13-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QEROXSWVTSUPDR-GAXKKIFESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.14745207"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H23NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(C1)NC2CCC3=C(C2O)C=CC(=C3O)O.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(C1)N[C@H]2CCC3=C([C@@H]2O)C=CC(=C3O)O.C(=C/C(=O)O)\C(
=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 147, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.14745207"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}