PC-Compounds ::= {
{
id {
id cid 60186259
},
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,
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,
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,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29
},
aid2 {
15,
51,
16,
22,
7,
8,
12,
11,
13,
22,
16,
25,
26,
9,
11,
30,
10,
13,
31,
10,
15,
32,
16,
33,
34,
35,
14,
36,
37,
21,
17,
18,
38,
39,
40,
19,
41,
42,
20,
43,
44,
20,
45,
46,
47,
48,
24,
49,
23,
24,
27,
50,
52,
53,
54,
55,
56,
57,
28,
58,
29,
59,
60,
61,
62
},
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 11,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 10,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 9,
bottom 16,
below 33,
parity clockwise,
type tetrahedral
},
planar {
left 27,
ltop 23,
lbottom 58,
right 28,
rtop 29,
rbottom 59,
parity same,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 25851, 10, -4 },
{ 4576, 10, -3 },
{ 97907, 10, -4 },
{ 64527, 10, -4 },
{ 8025, 10, -3 },
{ 3076, 10, -3 },
{ 57161, 10, -4 },
{ 5975, 10, -3 },
{ 43172, 10, -4 },
{ 4576, 10, -3 },
{ 77494, 10, -4 },
{ 69527, 10, -4 },
{ 7196, 10, -3 },
{ 64527, 10, -4 },
{ 34512, 10, -4 },
{ 4076, 10, -3 },
{ 54582, 10, -4 },
{ 68595, 10, -4 },
{ 52503, 10, -4 },
{ 61163, 10, -4 },
{ 72526, 10, -4 },
{ 89682, 10, -4 },
{ 90488, 10, -4 },
{ 81853, 10, -4 },
{ 2576, 10, -3 },
{ 2576, 10, -3 },
{ 99493, 10, -4 },
{ 100229, 10, -4 },
{ 9196, 10, -3 },
{ 54961, 10, -4 },
{ 61949, 10, -4 },
{ 38253, 10, -4 },
{ 49745, 10, -4 },
{ 77544, 10, -4 },
{ 83637, 10, -4 },
{ 74277, 10, -4 },
{ 74277, 10, -4 },
{ 61151, 10, -4 },
{ 30526, 10, -4 },
{ 38497, 10, -4 },
{ 54582, 10, -4 },
{ 48416, 10, -4 },
{ 72239, 10, -4 },
{ 73964, 10, -4 },
{ 46607, 10, -4 },
{ 49981, 10, -4 },
{ 57519, 10, -4 },
{ 65771, 10, -4 },
{ 67346, 10, -4 },
{ 82261, 10, -4 },
{ 20482, 10, -4 },
{ 3113, 10, -3 },
{ 2266, 10, -3 },
{ 20391, 10, -4 },
{ 20391, 10, -4 },
{ 2266, 10, -3 },
{ 3113, 10, -3 },
{ 10462, 10, -3 },
{ 105812, 10, -4 },
{ 95447, 10, -4 },
{ 86834, 10, -4 },
{ 88473, 10, -4 }
},
y {
{ -2837, 10, -4 },
{ -29817, 10, -4 },
{ -9207, 10, -4 },
{ 12078, 10, -4 },
{ -10473, 10, -4 },
{ -21156, 10, -4 },
{ 2251, 10, -4 },
{ -7408, 10, -4 },
{ -2837, 10, -4 },
{ -12496, 10, -4 },
{ -86, 10, -3 },
{ 20738, 10, -4 },
{ -16065, 10, -4 },
{ 29398, 10, -4 },
{ 2163, 10, -4 },
{ -21156, 10, -4 },
{ 30443, 10, -4 },
{ 38533, 10, -4 },
{ 40225, 10, -4 },
{ 45225, 10, -4 },
{ -26466, 10, -4 },
{ -14894, 10, -4 },
{ -25279, 10, -4 },
{ -31104, 10, -4 },
{ -29817, 10, -4 },
{ -12496, 10, -4 },
{ -29628, 10, -4 },
{ -39601, 10, -4 },
{ -45225, 10, -4 },
{ 10462, 10, -4 },
{ -15618, 10, -4 },
{ -6611, 10, -4 },
{ -17246, 10, -4 },
{ 534, 10, -3 },
{ -22, 10, -4 },
{ 24723, 10, -4 },
{ 16752, 10, -4 },
{ 24198, 10, -4 },
{ 6913, 10, -4 },
{ 6913, 10, -4 },
{ 24243, 10, -4 },
{ 29795, 10, -4 },
{ 43549, 10, -4 },
{ 35433, 10, -4 },
{ 38309, 10, -4 },
{ 45889, 10, -4 },
{ 50241, 10, -4 },
{ 49373, 10, -4 },
{ -29873, 10, -4 },
{ -3729, 10, -3 },
{ 263, 10, -4 },
{ -32917, 10, -4 },
{ -35186, 10, -4 },
{ -26717, 10, -4 },
{ -15596, 10, -4 },
{ -7127, 10, -4 },
{ -9396, 10, -4 },
{ -26141, 10, -4 },
{ -42297, 10, -4 },
{ -50351, 10, -4 },
{ -48712, 10, -4 },
{ -40098, 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,
30,
31,
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 { 763, 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 '00000371F07B30000000000000000000000000000001E20000002C40
00000580000000800000001E00000800000D28E180060200030002008802255250008000002002
0008080108004808501A00C100144000068600888183BE11020E80000000000000000000000000
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)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
N,N-dimethyl-6-oxo-5-[(Z)-prop-1-enyl]-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)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
N,N-dimethyl-6-oxo-5-[(Z)-prop-1-enyl]-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)-12-(cyclopenty
lmethyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(Z)-pro
p-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxa
mide"
},
{
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)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
N,N-dimethyl-6-oxo-5-[(Z)-prop-1-enyl]-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)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
N,N-dimethyl-6-oxidanylidene-5-[(Z)-prop-1-enyl]-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)-12-(cyclopentylmethyl)-6-keto-N,N-dimethyl
-10-methylol-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien
e-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/C23H33N3O3/c1-4-7-16-10-11-18-21-20(23(29)24(2)3)
17(14-27)19(13-26(18)22(16)28)25(21)12-15-8-5-6-9-15/h4,7,10-11,15,17,19-21,27
H,5-6,8-9,12-14H2,1-3H3/b7-4-/t17-,19-,20+,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WFJBZQUTFSGKJB-ZARZASRZSA-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 "399.25219192"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H33N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC1=CC=C2C3C(C(C(N3CC4CCCC4)CN2C1=O)CO)C(=O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C\C1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3CC4CCCC4)CN2C1=
O)CO)C(=O)N(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 "2021.05.07"
},
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 "399.25219192"
}
},
count {
heavy-atom 29,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}