PC-Compounds ::= {
{
id {
id cid 70367765
},
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
element {
o,
o,
o,
o,
o,
n,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
27,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
35,
35,
36,
37,
37,
39,
39,
39,
40,
40,
40
},
aid2 {
37,
38,
31,
40,
28,
73,
34,
38,
10,
15,
16,
13,
14,
20,
24,
25,
34,
26,
29,
11,
12,
41,
13,
42,
43,
14,
44,
45,
46,
47,
48,
49,
17,
50,
51,
18,
52,
53,
19,
54,
55,
19,
56,
57,
58,
59,
21,
60,
61,
22,
28,
27,
29,
24,
26,
27,
62,
63,
26,
33,
64,
35,
36,
31,
32,
33,
38,
39,
34,
37,
65,
36,
67,
66,
68,
69,
70,
71,
72,
74,
75,
76
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 2,
top 30,
bottom 38,
below 39,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 84514, 10, -4 },
{ 103454, 10, -4 },
{ 62972, 10, -4 },
{ 58374, 10, -4 },
{ 102215, 10, -4 },
{ 34138, 10, -4 },
{ 4668, 10, -3 },
{ 67034, 10, -4 },
{ 7981, 10, -3 },
{ 38319, 10, -4 },
{ 32542, 10, -4 },
{ 48276, 10, -4 },
{ 36722, 10, -4 },
{ 52457, 10, -4 },
{ 24181, 10, -4 },
{ 39915, 10, -4 },
{ 2, 10, 0 },
{ 35734, 10, -4 },
{ 25777, 10, -4 },
{ 5086, 10, -3 },
{ 60818, 10, -4 },
{ 65365, 10, -4 },
{ 63716, 10, -4 },
{ 59664, 10, -4 },
{ 75695, 10, -4 },
{ 73603, 10, -4 },
{ 5935, 10, -3 },
{ 67082, 10, -4 },
{ 75664, 10, -4 },
{ 84355, 10, -4 },
{ 93455, 10, -4 },
{ 75695, 10, -4 },
{ 84355, 10, -4 },
{ 67034, 10, -4 },
{ 7781, 10, -3 },
{ 8213, 10, -3 },
{ 75534, 10, -4 },
{ 93535, 10, -4 },
{ 98354, 10, -4 },
{ 108354, 10, -4 },
{ 419, 10, -2 },
{ 27445, 10, -4 },
{ 2818, 10, -3 },
{ 47767, 10, -4 },
{ 54273, 10, -4 },
{ 37232, 10, -4 },
{ 30726, 10, -4 },
{ 57553, 10, -4 },
{ 56819, 10, -4 },
{ 2469, 10, -3 },
{ 18184, 10, -4 },
{ 45011, 10, -4 },
{ 44277, 10, -4 },
{ 14904, 10, -4 },
{ 15638, 10, -4 },
{ 35225, 10, -4 },
{ 41731, 10, -4 },
{ 20171, 10, -4 },
{ 27412, 10, -4 },
{ 5137, 10, -3 },
{ 44864, 10, -4 },
{ 5601, 10, -3 },
{ 54299, 10, -4 },
{ 53177, 10, -4 },
{ 89724, 10, -4 },
{ 88288, 10, -4 },
{ 81469, 10, -4 },
{ 73354, 10, -4 },
{ 69443, 10, -4 },
{ 9295, 10, -3 },
{ 101392, 10, -4 },
{ 103759, 10, -4 },
{ 66593, 10, -4 },
{ 102949, 10, -4 },
{ 111392, 10, -4 },
{ 113759, 10, -4 }
},
y {
{ 64734, 10, -4 },
{ 48994, 10, -4 },
{ -27203, 10, -4 },
{ 49041, 10, -4 },
{ 64492, 10, -4 },
{ -46565, 10, -4 },
{ -19313, 10, -4 },
{ 34041, 10, -4 },
{ 11035, 10, -4 },
{ -37481, 10, -4 },
{ -29318, 10, -4 },
{ -36559, 10, -4 },
{ -20234, 10, -4 },
{ -27475, 10, -4 },
{ -47487, 10, -4 },
{ -54728, 10, -4 },
{ -56571, 10, -4 },
{ -63812, 10, -4 },
{ -64734, 10, -4 },
{ -10228, 10, -4 },
{ -9307, 10, -4 },
{ 474, 10, -4 },
{ 18292, 10, -4 },
{ 2737, 10, -3 },
{ 29041, 10, -4 },
{ 19323, 10, -4 },
{ 8903, 10, -4 },
{ -18087, 10, -4 },
{ 1547, 10, -4 },
{ 44041, 10, -4 },
{ 49109, 10, -4 },
{ 49041, 10, -4 },
{ 34041, 10, -4 },
{ 44041, 10, -4 },
{ -16968, 10, -4 },
{ -7085, 10, -4 },
{ 59456, 10, -4 },
{ 59525, 10, -4 },
{ 40392, 10, -4 },
{ 40276, 10, -4 },
{ -42542, 10, -4 },
{ -25788, 10, -4 },
{ -33724, 10, -4 },
{ -42738, 10, -4 },
{ -38134, 10, -4 },
{ -14055, 10, -4 },
{ -1866, 10, -3 },
{ -31006, 10, -4 },
{ -23069, 10, -4 },
{ -41308, 10, -4 },
{ -45912, 10, -4 },
{ -58258, 10, -4 },
{ -50322, 10, -4 },
{ -5304, 10, -3 },
{ -60977, 10, -4 },
{ -69991, 10, -4 },
{ -65386, 10, -4 },
{ -67382, 10, -4 },
{ -70714, 10, -4 },
{ -4049, 10, -4 },
{ -8654, 10, -4 },
{ 32379, 10, -4 },
{ 24262, 10, -4 },
{ 8331, 10, -4 },
{ 30941, 10, -4 },
{ -6371, 10, -4 },
{ -21974, 10, -4 },
{ 6526, 10, -3 },
{ 58301, 10, -4 },
{ 37354, 10, -4 },
{ 34987, 10, -4 },
{ 4343, 10, -3 },
{ -32236, 10, -4 },
{ 37239, 10, -4 },
{ 34872, 10, -4 },
{ 43314, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
21,
21,
22,
22,
23,
23,
25,
28,
29,
30,
30,
31,
32,
35
},
aid2 {
25,
34,
26,
29,
22,
28,
27,
29,
26,
27,
33,
35,
36,
32,
33,
2,
34,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 109, 10, 1 }
},
{
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 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 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 '00000371F07BB8000000000000000000000000000001600000003C58
B1020000000058B1F000001E00000800000C6CE19E0632CEF3081600A80325F25C028280202122
200898217E6CD80966F6C2F19796700866E611CAF907B0C0F00E80400140001A00000080028000
340000000000000000'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 "(19S)-7-hydroxy-19-methoxy-19-methyl-8-[[4-(1-piperidyl)-1
-piperidyl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henico
sa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione"
},
{
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 "(19S)-7-hydroxy-19-methoxy-19-methyl-8-[[4-(1-piperidinyl)
-1-piperidinyl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]he
neicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione"
},
{
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 "(19S)-7-hydroxy-19-methoxy-19-methyl-8-[(4-piperidi
n-1-ylpiperidin-1-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-hepta
ene-14,18-dione"
},
{
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 "(19S)-7-hydroxy-19-methoxy-19-methyl-8-[(4-piperidin-1-ylp
iperidin-1-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]hen
icosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione"
},
{
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 "(19S)-19-methoxy-19-methyl-7-oxidanyl-8-[(4-piperidin-1-yl
piperidin-1-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]he
nicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione"
},
{
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 "(19S)-7-hydroxy-19-methoxy-19-methyl-8-[(4-piperidinopiper
idino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1
(21),2,4(9),5,7,10,15(20)-heptaene-14,18-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H36N4O5/c1-31(39-2)24-15-26-28-19(16-35(26)29(
37)23(24)18-40-30(31)38)14-21-22(27(36)7-6-25(21)32-28)17-33-12-8-20(9-13-33)3
4-10-4-3-5-11-34/h6-7,14-15,20,36H,3-5,8-13,16-18H2,1-2H3/t31-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SWRIUDKJMVOERD-HKBQPEDESA-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 "544.26857026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H36N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "544.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN6CCC(CC6)N7CCCC
C7)O)N=C4C3=C2)OC"
},
{
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@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN6CCC(CC6)N7
CCCCC7)O)N=C4C3=C2)OC"
},
{
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 { 954, 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 "544.26857026"
}
},
count {
heavy-atom 40,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}