PC-Compounds ::= {
{
id {
id cid 44246750
},
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,
62
},
element {
o,
o,
o,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
26,
27,
27,
27
},
aid2 {
20,
50,
28,
61,
29,
62,
28,
29,
9,
13,
17,
8,
10,
12,
15,
9,
16,
30,
11,
31,
13,
32,
33,
14,
34,
35,
14,
18,
36,
37,
19,
38,
39,
40,
41,
42,
43,
22,
44,
45,
20,
46,
21,
47,
21,
48,
23,
49,
24,
25,
51,
52,
53,
54,
55,
56,
27,
28,
57,
58,
29,
59,
60
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 12,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 16,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 8,
bottom 11,
below 31,
parity clockwise,
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,
62
},
conformers {
{
x {
{ 76724, 10, -4 },
{ 23491, 10, -4 },
{ 66792, 10, -4 },
{ 32151, 10, -4 },
{ 58132, 10, -4 },
{ 37057, 10, -4 },
{ 53961, 10, -4 },
{ 58739, 10, -4 },
{ 51373, 10, -4 },
{ 41245, 10, -4 },
{ 71706, 10, -4 },
{ 66172, 10, -4 },
{ 33473, 10, -4 },
{ 74462, 10, -4 },
{ 5655, 10, -3 },
{ 63739, 10, -4 },
{ 3161, 10, -3 },
{ 66738, 10, -4 },
{ 83894, 10, -4 },
{ 76065, 10, -4 },
{ 847, 10, -2 },
{ 21624, 10, -4 },
{ 16178, 10, -4 },
{ 6192, 10, -4 },
{ 20718, 10, -4 },
{ 40812, 10, -4 },
{ 49472, 10, -4 },
{ 32151, 10, -4 },
{ 58132, 10, -4 },
{ 53565, 10, -4 },
{ 49173, 10, -4 },
{ 4509, 10, -3 },
{ 36835, 10, -4 },
{ 71756, 10, -4 },
{ 77849, 10, -4 },
{ 30096, 10, -4 },
{ 27949, 10, -4 },
{ 62538, 10, -4 },
{ 58154, 10, -4 },
{ 50561, 10, -4 },
{ 5837, 10, -3 },
{ 66839, 10, -4 },
{ 69109, 10, -4 },
{ 30216, 10, -4 },
{ 37318, 10, -4 },
{ 61558, 10, -4 },
{ 88993, 10, -4 },
{ 90283, 10, -4 },
{ 1881, 10, -3 },
{ 82286, 10, -4 },
{ 6516, 10, -4 },
{ 0, 10, 0 },
{ 5867, 10, -4 },
{ 15194, 10, -4 },
{ 23532, 10, -4 },
{ 26242, 10, -4 },
{ 44797, 10, -4 },
{ 36826, 10, -4 },
{ 45486, 10, -4 },
{ 53457, 10, -4 },
{ 18122, 10, -4 },
{ 72162, 10, -4 }
},
y {
{ 50367, 10, -4 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 0, 10, 0 },
{ 91723, 10, -4 },
{ 84041, 10, -4 },
{ 103526, 10, -4 },
{ 937, 10, -2 },
{ 76094, 10, -4 },
{ 90589, 10, -4 },
{ 75384, 10, -4 },
{ 82388, 10, -4 },
{ 80976, 10, -4 },
{ 74381, 10, -4 },
{ 112186, 10, -4 },
{ 10011, 10, -3 },
{ 64983, 10, -4 },
{ 76555, 10, -4 },
{ 60345, 10, -4 },
{ 6617, 10, -3 },
{ 99587, 10, -4 },
{ 107973, 10, -4 },
{ 10745, 10, -3 },
{ 116883, 10, -4 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 106942, 10, -4 },
{ 10191, 10, -3 },
{ 71231, 10, -4 },
{ 71736, 10, -4 },
{ 96788, 10, -4 },
{ 91426, 10, -4 },
{ 77188, 10, -4 },
{ 85202, 10, -4 },
{ 75986, 10, -4 },
{ 68393, 10, -4 },
{ 72777, 10, -4 },
{ 115286, 10, -4 },
{ 117556, 10, -4 },
{ 109086, 10, -4 },
{ 106151, 10, -4 },
{ 102533, 10, -4 },
{ 61576, 10, -4 },
{ 80081, 10, -4 },
{ 63473, 10, -4 },
{ 94062, 10, -4 },
{ 47627, 10, -4 },
{ 101258, 10, -4 },
{ 107125, 10, -4 },
{ 113641, 10, -4 },
{ 119698, 10, -4 },
{ 122408, 10, -4 },
{ 114069, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 131, 10, -2 },
{ 119, 10, -2 }
},
style {
annotation {
wedge-up,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
12,
12,
14,
18,
19,
20
},
aid2 {
15,
16,
31,
14,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 506, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07A38000000000000000000000000000000000000003C60
80000000160000C10000001E00000800000F2CC19804320E83000200880220D208008200002020
000888010E088808263282911384700024C011889807D3C0F00FA000010000100000D000068000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyc
lo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;succinic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "butanedioic
acid;(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]
trideca-2(7),3,5-trien-4-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "butanedioic
acid;(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyc
lo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "butanedioic
acid;(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]
trideca-2(7),3,5-trien-4-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "butanedioic
acid;(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]
trideca-2(7),3,5-trien-4-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyc
lo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;succinic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H27NO.C4H6O4/c1-13(2)7-9-20-10-8-19(4)14(3)18(
20)11-15-5-6-16(21)12-17(15)19;5-3(6)1-2-4(7)8/h5-7,12,14,18,21H,8-11H2,1-4H3;
1-2H2,(H,5,6)(H,7,8)/t14?,18-,19-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KFPNZIZLGZZGHO-FHCCZTKJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "403.23587315"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H33NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "403.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.C(CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O.C(CC(=O)O)
C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 981, 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 "403.23587315"
}
},
count {
heavy-atom 29,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}