PC-Compounds ::= {
{
id {
id cid 60188710
},
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,
63,
64,
65,
66
},
element {
o,
o,
o,
n,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31
},
aid2 {
15,
53,
16,
22,
7,
8,
12,
11,
13,
22,
16,
26,
27,
9,
11,
32,
10,
13,
33,
10,
15,
34,
16,
35,
36,
37,
14,
38,
39,
21,
17,
18,
40,
41,
42,
19,
43,
44,
20,
45,
46,
20,
47,
48,
49,
50,
24,
51,
23,
24,
25,
52,
28,
29,
54,
55,
56,
57,
58,
59,
30,
60,
61,
31,
62,
31,
63,
64,
65,
66
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 4,
top 11,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 10,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 9,
bottom 16,
below 35,
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,
63,
64,
65,
66
},
conformers {
{
x {
{ 27934, 10, -4 },
{ 47842, 10, -4 },
{ 99989, 10, -4 },
{ 6661, 10, -3 },
{ 82332, 10, -4 },
{ 32842, 10, -4 },
{ 59243, 10, -4 },
{ 61832, 10, -4 },
{ 45254, 10, -4 },
{ 47842, 10, -4 },
{ 79576, 10, -4 },
{ 7161, 10, -3 },
{ 74042, 10, -4 },
{ 6661, 10, -3 },
{ 36594, 10, -4 },
{ 42842, 10, -4 },
{ 56664, 10, -4 },
{ 70677, 10, -4 },
{ 54585, 10, -4 },
{ 63246, 10, -4 },
{ 74608, 10, -4 },
{ 91764, 10, -4 },
{ 9257, 10, -3 },
{ 83935, 10, -4 },
{ 101575, 10, -4 },
{ 27842, 10, -4 },
{ 27842, 10, -4 },
{ 110386, 10, -4 },
{ 10335, 10, -3 },
{ 117607, 10, -4 },
{ 113257, 10, -4 },
{ 57044, 10, -4 },
{ 64032, 10, -4 },
{ 40335, 10, -4 },
{ 51827, 10, -4 },
{ 79626, 10, -4 },
{ 85719, 10, -4 },
{ 76359, 10, -4 },
{ 76359, 10, -4 },
{ 63233, 10, -4 },
{ 32608, 10, -4 },
{ 40579, 10, -4 },
{ 56664, 10, -4 },
{ 50498, 10, -4 },
{ 74321, 10, -4 },
{ 76046, 10, -4 },
{ 48689, 10, -4 },
{ 52063, 10, -4 },
{ 59601, 10, -4 },
{ 67853, 10, -4 },
{ 69428, 10, -4 },
{ 84343, 10, -4 },
{ 22564, 10, -4 },
{ 33212, 10, -4 },
{ 24742, 10, -4 },
{ 22473, 10, -4 },
{ 22473, 10, -4 },
{ 24742, 10, -4 },
{ 33212, 10, -4 },
{ 1069, 10, -2 },
{ 11512, 10, -3 },
{ 9906, 10, -3 },
{ 121405, 10, -4 },
{ 122877, 10, -4 },
{ 119092, 10, -4 },
{ 111781, 10, -4 }
},
y {
{ -5038, 10, -4 },
{ -32018, 10, -4 },
{ -11408, 10, -4 },
{ 9877, 10, -4 },
{ -12674, 10, -4 },
{ -23357, 10, -4 },
{ 5, 10, -3 },
{ -9609, 10, -4 },
{ -5038, 10, -4 },
{ -14697, 10, -4 },
{ -3061, 10, -4 },
{ 18537, 10, -4 },
{ -18266, 10, -4 },
{ 27197, 10, -4 },
{ -38, 10, -4 },
{ -23357, 10, -4 },
{ 28242, 10, -4 },
{ 36332, 10, -4 },
{ 38024, 10, -4 },
{ 43024, 10, -4 },
{ -28666, 10, -4 },
{ -17095, 10, -4 },
{ -2748, 10, -3 },
{ -33305, 10, -4 },
{ -31829, 10, -4 },
{ -32018, 10, -4 },
{ -14697, 10, -4 },
{ -271, 10, -2 },
{ -4167, 10, -3 },
{ -34019, 10, -4 },
{ -43024, 10, -4 },
{ 8261, 10, -4 },
{ -17819, 10, -4 },
{ -8812, 10, -4 },
{ -19447, 10, -4 },
{ 3139, 10, -4 },
{ -2223, 10, -4 },
{ 22522, 10, -4 },
{ 14552, 10, -4 },
{ 21997, 10, -4 },
{ 4712, 10, -4 },
{ 4712, 10, -4 },
{ 22042, 10, -4 },
{ 27594, 10, -4 },
{ 41348, 10, -4 },
{ 33232, 10, -4 },
{ 36108, 10, -4 },
{ 43688, 10, -4 },
{ 4804, 10, -3 },
{ 47172, 10, -4 },
{ -32074, 10, -4 },
{ -39491, 10, -4 },
{ -1938, 10, -4 },
{ -35118, 10, -4 },
{ -37387, 10, -4 },
{ -28918, 10, -4 },
{ -17797, 10, -4 },
{ -9328, 10, -4 },
{ -11597, 10, -4 },
{ -21974, 10, -4 },
{ -23097, 10, -4 },
{ -46147, 10, -4 },
{ -29119, 10, -4 },
{ -37284, 10, -4 },
{ -45122, 10, -4 },
{ -49045, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
9,
10,
13,
21,
22,
23
},
aid2 {
13,
22,
32,
33,
15,
16,
21,
24,
23,
24
}
}
}
}
}
},
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 { 852, 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 5
},
{
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 '00000371F07B30000000000000000000000000000001E20400002C40
00000580000000800000001E00000800000D28E180060200030002008802255250008000002002
0000080108004808501A00C100144000068600888183BE99028E80000000000000000000000000
000000000000000000'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,9R,10R,11R)-5-(cyclopenten-1-yl)-12-(cyclopentylmethyl
)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2
,4-diene-11-carboxamide"
},
{
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 "(1S,9R,10R,11R)-5-(1-cyclopentenyl)-12-(cyclopentylmethyl)
-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,
4-diene-11-carboxamide"
},
{
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 "(1S,9R,10R,11R)-5-(cyclopenten
-1-yl)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-N,N-dimethyl-6-
oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide"
},
{
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 "(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-12-(cyclopentylmethyl
)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2
,4-diene-11-carboxamide"
},
{
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 "(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-12-(cyclopentylmethyl
)-10-(hydroxymethyl)-N,N-dimethyl-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,
7]dodeca-2,4-diene-11-carboxamide"
},
{
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,9R,10R,11R)-5-(cyclopenten-1-yl)-12-(cyclopentylmethyl
)-6-keto-N,N-dimethyl-10-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-die
ne-11-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H35N3O3/c1-26(2)25(31)22-19(15-29)21-14-28-20(
23(22)27(21)13-16-7-3-4-8-16)12-11-18(24(28)30)17-9-5-6-10-17/h9,11-12,16,19,2
1-23,29H,3-8,10,13-15H2,1-2H3/t19-,21-,22+,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AFRMJQQAFBOIIF-KZKAQZJJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "425.26784199"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H35N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CCCC4)C1N2CC5CCCC5)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@
H]1N2CC5CCCC5)CO"
},
{
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 { 641, 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 "425.26784199"
}
},
count {
heavy-atom 31,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}