PC-Compounds ::= {
{
id {
id cid 5362482
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
19,
49,
21,
6,
12,
16,
5,
7,
8,
10,
6,
9,
28,
11,
29,
12,
30,
31,
13,
32,
33,
14,
34,
35,
15,
17,
15,
36,
37,
38,
39,
14,
40,
41,
42,
43,
18,
21,
44,
45,
19,
46,
20,
47,
20,
48,
22,
23,
24,
25,
50,
26,
51,
27,
52,
27,
53,
54
},
order {
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 7,
below 10,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 6,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 11,
below 29,
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
},
conformers {
{
x {
{ 25381, 10, -4 },
{ 50261, 10, -4 },
{ 65124, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 58652, 10, -4 },
{ 60522, 10, -4 },
{ 78443, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 57815, 10, -4 },
{ 69502, 10, -4 },
{ 78523, 10, -4 },
{ 52022, 10, -4 },
{ 67203, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 59771, 10, -4 },
{ 61851, 10, -4 },
{ 71361, 10, -4 },
{ 54419, 10, -4 },
{ 7344, 10, -3 },
{ 56498, 10, -4 },
{ 66009, 10, -4 },
{ 76704, 10, -4 },
{ 73593, 10, -4 },
{ 52704, 10, -4 },
{ 64568, 10, -4 },
{ 54431, 10, -4 },
{ 58342, 10, -4 },
{ 84559, 10, -4 },
{ 80488, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 55899, 10, -4 },
{ 51751, 10, -4 },
{ 65493, 10, -4 },
{ 73475, 10, -4 },
{ 80659, 10, -4 },
{ 84623, 10, -4 },
{ 72951, 10, -4 },
{ 70488, 10, -4 },
{ 43154, 10, -4 },
{ 43154, 10, -4 },
{ 28665, 10, -4 },
{ 2, 10, 0 },
{ 75969, 10, -4 },
{ 48522, 10, -4 },
{ 79337, 10, -4 },
{ 51891, 10, -4 },
{ 67298, 10, -4 }
},
y {
{ -22758, 10, -4 },
{ 5775, 10, -4 },
{ -7608, 10, -4 },
{ -22517, 10, -4 },
{ -17517, 10, -4 },
{ -7517, 10, -4 },
{ -18818, 10, -4 },
{ -32932, 10, -4 },
{ -22585, 10, -4 },
{ -17517, 10, -4 },
{ -2517, 10, -4 },
{ -10862, 10, -4 },
{ -3821, 10, -3 },
{ -33001, 10, -4 },
{ -7517, 10, -4 },
{ 2174, 10, -4 },
{ -22864, 10, -4 },
{ -217, 10, -3 },
{ -17725, 10, -4 },
{ -7309, 10, -4 },
{ 8865, 10, -4 },
{ 18647, 10, -4 },
{ 21737, 10, -4 },
{ 25338, 10, -4 },
{ 31518, 10, -4 },
{ 35119, 10, -4 },
{ 3821, 10, -3 },
{ -13267, 10, -4 },
{ -156, 10, -4 },
{ -17066, 10, -4 },
{ -16965, 10, -4 },
{ -31777, 10, -4 },
{ -38736, 10, -4 },
{ -23599, 10, -4 },
{ -16732, 10, -4 },
{ 2233, 10, -4 },
{ 2233, 10, -4 },
{ -4965, 10, -4 },
{ -12151, 10, -4 },
{ -42938, 10, -4 },
{ -42969, 10, -4 },
{ -38822, 10, -4 },
{ -31893, 10, -4 },
{ -149, 10, -4 },
{ 7432, 10, -4 },
{ -29063, 10, -4 },
{ 4029, 10, -4 },
{ -4188, 10, -4 },
{ -19679, 10, -4 },
{ 17588, 10, -4 },
{ 23422, 10, -4 },
{ 33434, 10, -4 },
{ 39268, 10, -4 },
{ 44274, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
10,
10,
15,
17,
18,
19,
22,
22,
23,
24,
25,
26
},
aid2 {
8,
28,
29,
15,
17,
18,
19,
20,
20,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 557, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07A30000000000000000000000000000000000000003C60
C1820000160000F14000001E00000800000F2CC198043006830002008802A05200000200002420
000888018E08C808263282953384710024C01188998798C8F08FA000010000100000D000068000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7
]heptadeca-2(7),3,5-trien-17-yl]-1-phenyl-ethanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7
]heptadeca-2(7),3,5-trien-17-yl]-1-phenylethanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(1R,9R,10R)-4-hydroxy-17-azatetrac
yclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-
phenylethanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7
]heptadeca-2(7),3,5-trien-17-yl]-1-phenylethanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(1R,9R,10R)-4-oxidanyl-17-azatetracyclo[7.5.3.01,10.02,
7]heptadeca-2(7),3,5-trien-17-yl]-1-phenyl-ethanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7
]heptadeca-2(7),3,5-trien-17-yl]-1-phenyl-ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,
21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-
5,8,11-14,16H2/t20-,22+,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RCYBMSQOSGJZLO-BGWNEDDSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "361.204179104"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H27NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "361.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CC(=O)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC(=O)C5=
CC=CC=C5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 405, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "361.204179104"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}