PC-Compounds ::= {
{
id {
id cid 44489694
},
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
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,
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,
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,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
28,
28,
29,
29,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
42,
43,
43,
44
},
aid2 {
11,
16,
23,
25,
20,
77,
18,
27,
12,
15,
18,
13,
26,
27,
27,
33,
79,
30,
35,
36,
11,
12,
14,
45,
13,
46,
47,
48,
49,
50,
51,
52,
53,
20,
22,
54,
17,
55,
56,
19,
57,
58,
24,
21,
59,
60,
61,
62,
23,
63,
64,
65,
66,
67,
29,
68,
25,
28,
31,
69,
70,
71,
30,
72,
73,
74,
75,
32,
32,
76,
78,
34,
37,
38,
39,
80,
81,
82,
83,
84,
85,
40,
86,
41,
42,
43,
87,
41,
88,
89,
44,
90,
44,
91,
92
},
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,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 14,
bottom 12,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 13,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 20,
bottom 22,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 21,
bottom 29,
below 68,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
conformers {
{
x {
{ 72482, 10, -4 },
{ 2918, 10, -3 },
{ 63821, 10, -4 },
{ 46501, 10, -4 },
{ 98462, 10, -4 },
{ 55161, 10, -4 },
{ 89802, 10, -4 },
{ 107123, 10, -4 },
{ 29059, 10, -4 },
{ 63821, 10, -4 },
{ 72482, 10, -4 },
{ 63821, 10, -4 },
{ 81142, 10, -4 },
{ 55161, 10, -4 },
{ 55161, 10, -4 },
{ 63821, 10, -4 },
{ 55161, 10, -4 },
{ 46501, 10, -4 },
{ 46501, 10, -4 },
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{ 37841, 10, -4 },
{ 46501, 10, -4 },
{ 37841, 10, -4 },
{ 37841, 10, -4 },
{ 2918, 10, -3 },
{ 89802, 10, -4 },
{ 98462, 10, -4 },
{ 38001, 10, -4 },
{ 46501, 10, -4 },
{ 29021, 10, -4 },
{ 2008, 10, -3 },
{ 2, 10, 0 },
{ 115783, 10, -4 },
{ 124443, 10, -4 },
{ 20418, 10, -4 },
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{ 147665, 10, -4 }
},
y {
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{ 2517, 10, -4 },
{ -2483, 10, -4 },
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{ 17517, 10, -4 },
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{ 17517, 10, -4 },
{ 2517, 10, -4 },
{ 12517, 10, -4 },
{ 17517, 10, -4 },
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{ 27517, 10, -4 },
{ 2517, 10, -4 },
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{ 27517, 10, -4 },
{ -17483, 10, -4 },
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{ 2517, 10, -4 },
{ 27517, 10, -4 },
{ 12517, 10, -4 },
{ -12898, 10, -4 },
{ 22517, 10, -4 },
{ -18176, 10, -4 },
{ -2552, 10, -4 },
{ -12968, 10, -4 },
{ 12517, 10, -4 },
{ 17517, 10, -4 },
{ -33209, 10, -4 },
{ -33142, 10, -4 },
{ 2517, 10, -4 },
{ 12517, 10, -4 },
{ 27932, 10, -4 },
{ -2483, 10, -4 },
{ 2517, 10, -4 },
{ 17585, 10, -4 },
{ 33209, 10, -4 },
{ 28001, 10, -4 },
{ 18717, 10, -4 },
{ 20617, 10, -4 },
{ -3309, 10, -4 },
{ 3593, 10, -4 },
{ 7767, 10, -4 },
{ 7767, 10, -4 },
{ 22886, 10, -4 },
{ 20617, 10, -4 },
{ 12147, 10, -4 },
{ -9383, 10, -4 },
{ 37266, 10, -4 },
{ 37266, 10, -4 },
{ 22767, 10, -4 },
{ 22767, 10, -4 },
{ 37266, 10, -4 },
{ 37266, 10, -4 },
{ -1856, 10, -3 },
{ -11657, 10, -4 },
{ 33343, 10, -4 },
{ 2644, 10, -3 },
{ -12114, 10, -4 },
{ -20583, 10, -4 },
{ -22853, 10, -4 },
{ 12147, 10, -4 },
{ 27517, 10, -4 },
{ 33717, 10, -4 },
{ 27517, 10, -4 },
{ -15936, 10, -4 },
{ 17147, 10, -4 },
{ 25617, 10, -4 },
{ 27886, 10, -4 },
{ 61, 10, -3 },
{ -30583, 10, -4 },
{ -16047, 10, -4 },
{ 23717, 10, -4 },
{ -27852, 10, -4 },
{ -3633, 10, -3 },
{ -38567, 10, -4 },
{ -38524, 10, -4 },
{ -36222, 10, -4 },
{ -27761, 10, -4 },
{ -583, 10, -4 },
{ 30969, 10, -4 },
{ -8683, 10, -4 },
{ -583, 10, -4 },
{ 14423, 10, -4 },
{ 39409, 10, -4 },
{ 3108, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
15,
23,
24,
24,
25,
28,
30,
31,
33,
33,
34,
34,
37,
38,
38,
39,
40,
42,
43
},
aid2 {
14,
13,
22,
29,
25,
28,
31,
30,
32,
32,
34,
37,
38,
39,
40,
41,
42,
43,
41,
44,
44
}
}
}
}
}
},
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 { 904, 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 6
},
{
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 2
},
{
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 6
},
{
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 '00000371F07FB8000000000000000000000000000000000000003060
C0000000000000C15400001E00100800000D3CE1980633C6C3C006008802255250008208002522
000888010E6CC88E3636C4B59B877968EEF613D8E9A7BCE8AC8E80400040001A00000080008000
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 "1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(1R)-2-hydroxy-1-me
thyl-ethyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14)
,15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthyl)urea"
},
{
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 "1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropa
n-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,
17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea"
},
{
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 "1-[[(3R,9S,10S)-16-(dimethylamino)-12
-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyc
lo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylur
ea"
},
{
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 "1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropa
n-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,
17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
},
{
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 "1-[[(3R,9S,10S)-16-(dimethylamino)-3,10-dimethyl-13-oxidan
ylidene-12-[(2R)-1-oxidanylpropan-2-yl]-2,8-dioxa-12-azabicyclo[12.4.0]octadec
a-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-yl-urea"
},
{
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 "1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(1R)-2-hydroxy-1-me
thyl-ethyl]-13-keto-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14
),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthyl)urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(
37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27
-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,
36,42)/t24-,25+,26+,33+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UBYZDEGPUXBRQE-GJFGOQOUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "604.36247064"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H48N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "604.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCCCOC(C(CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)C(C)CO)C)CN(C)C
(=O)NC3=CC=CC4=CC=CC=C43"
},
{
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@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[
C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43"
},
{
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 { 946, 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 "604.36247064"
}
},
count {
heavy-atom 44,
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
}
}
}