PC-Compounds ::= {
{
id {
id cid 44505831
},
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
},
element {
o,
o,
o,
o,
n,
n,
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,
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,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37
},
aid2 {
12,
20,
17,
19,
65,
26,
13,
15,
17,
14,
25,
26,
8,
23,
24,
10,
26,
28,
66,
27,
12,
13,
16,
38,
14,
39,
40,
41,
42,
43,
19,
22,
44,
45,
46,
47,
18,
21,
48,
49,
50,
51,
24,
52,
53,
23,
54,
55,
56,
57,
58,
59,
60,
27,
61,
62,
63,
64,
29,
30,
31,
32,
33,
67,
34,
35,
36,
68,
34,
69,
70,
37,
71,
37,
72,
73
},
order {
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 16,
bottom 13,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 14,
bottom 11,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 19,
bottom 22,
below 44,
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
},
conformers {
{
x {
{ 80544, 10, -4 },
{ 93381, 10, -4 },
{ 67401, 10, -4 },
{ 44495, 10, -4 },
{ 84721, 10, -4 },
{ 61225, 10, -4 },
{ 107524, 10, -4 },
{ 114894, 10, -4 },
{ 48978, 10, -4 },
{ 110843, 10, -4 },
{ 76061, 10, -4 },
{ 73473, 10, -4 },
{ 84721, 10, -4 },
{ 63813, 10, -4 },
{ 76061, 10, -4 },
{ 68127, 10, -4 },
{ 93381, 10, -4 },
{ 102042, 10, -4 },
{ 76061, 10, -4 },
{ 90203, 10, -4 },
{ 102042, 10, -4 },
{ 67401, 10, -4 },
{ 107524, 10, -4 },
{ 98863, 10, -4 },
{ 68296, 10, -4 },
{ 51566, 10, -4 },
{ 100955, 10, -4 },
{ 39318, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 27071, 10, -4 },
{ 44208, 10, -4 },
{ 22588, 10, -4 },
{ 2, 10, 0 },
{ 2422, 10, -3 },
{ 4159, 10, -3 },
{ 31529, 10, -4 },
{ 76466, 10, -4 },
{ 71868, 10, -4 },
{ 90827, 10, -4 },
{ 86842, 10, -4 },
{ 57637, 10, -4 },
{ 63273, 10, -4 },
{ 76061, 10, -4 },
{ 64353, 10, -4 },
{ 63208, 10, -4 },
{ 71902, 10, -4 },
{ 104162, 10, -4 },
{ 108147, 10, -4 },
{ 78181, 10, -4 },
{ 82167, 10, -4 },
{ 87103, 10, -4 },
{ 94587, 10, -4 },
{ 98109, 10, -4 },
{ 108017, 10, -4 },
{ 70501, 10, -4 },
{ 62031, 10, -4 },
{ 64301, 10, -4 },
{ 111456, 10, -4 },
{ 101548, 10, -4 },
{ 7268, 10, -3 },
{ 7268, 10, -3 },
{ 63912, 10, -4 },
{ 96815, 10, -4 },
{ 67401, 10, -4 },
{ 53362, 10, -4 },
{ 33852, 10, -4 },
{ 50178, 10, -4 },
{ 18204, 10, -4 },
{ 14011, 10, -4 },
{ 18213, 10, -4 },
{ 45991, 10, -4 },
{ 29901, 10, -4 }
},
y {
{ 4115, 10, -4 },
{ -42615, 10, -4 },
{ -47615, 10, -4 },
{ 4809, 10, -4 },
{ -27615, 10, -4 },
{ 9292, 10, -4 },
{ 1527, 10, -4 },
{ 8198, 10, -4 },
{ 21539, 10, -4 },
{ 17276, 10, -4 },
{ -12615, 10, -4 },
{ -2956, 10, -4 },
{ -17615, 10, -4 },
{ -368, 10, -4 },
{ -32615, 10, -4 },
{ -18703, 10, -4 },
{ -32615, 10, -4 },
{ -27615, 10, -4 },
{ -42615, 10, -4 },
{ 1527, 10, -4 },
{ -17615, 10, -4 },
{ -27615, 10, -4 },
{ -8473, 10, -4 },
{ 6527, 10, -4 },
{ 16363, 10, -4 },
{ 1188, 10, -3 },
{ 16245, 10, -4 },
{ 24127, 10, -4 },
{ 33786, 10, -4 },
{ 17056, 10, -4 },
{ 36375, 10, -4 },
{ 41037, 10, -4 },
{ 19644, 10, -4 },
{ 29303, 10, -4 },
{ 46393, 10, -4 },
{ 51119, 10, -4 },
{ 53815, 10, -4 },
{ -18802, 10, -4 },
{ 3033, 10, -4 },
{ -18692, 10, -4 },
{ -11789, 10, -4 },
{ -908, 10, -4 },
{ -6544, 10, -4 },
{ -26415, 10, -4 },
{ -13784, 10, -4 },
{ -22477, 10, -4 },
{ -23622, 10, -4 },
{ -33441, 10, -4 },
{ -26539, 10, -4 },
{ -48441, 10, -4 },
{ -41539, 10, -4 },
{ -3842, 10, -4 },
{ -2857, 10, -4 },
{ -12822, 10, -4 },
{ -19269, 10, -4 },
{ -22246, 10, -4 },
{ -24515, 10, -4 },
{ -32985, 10, -4 },
{ -13266, 10, -4 },
{ -6819, 10, -4 },
{ 11978, 10, -4 },
{ 20747, 10, -4 },
{ 20747, 10, -4 },
{ 2086, 10, -3 },
{ -53815, 10, -4 },
{ 25923, 10, -4 },
{ 11067, 10, -4 },
{ 39364, 10, -4 },
{ 1526, 10, -3 },
{ 30908, 10, -4 },
{ 47928, 10, -4 },
{ 55486, 10, -4 },
{ 59798, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
11,
12,
15,
24,
28,
28,
29,
29,
30,
31,
31,
32,
33,
35,
36
},
aid2 {
8,
24,
10,
27,
16,
14,
22,
27,
29,
30,
31,
32,
33,
34,
35,
36,
34,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 756, 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 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 '00000371F07BB8000000000000000000000000000001600000003060
00000000000000C1D400001E00180800000D3CE19E063FC0D3C80600AA03357754048204042192
0018D801387C888A7432C0B1999760086A9602D8E8271480800E80000040001200000000008000
240000000000000000'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-[[(8S,9R)-6-[(1R)-2-hydroxy-1-methyl-ethyl]-8-methyl-5-o
xo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-1
0-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-meth
yl-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-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2
-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-die
n-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea"
},
{
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-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-1
0-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-meth
yl-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-methyl-1-[[(8S,9R)-8-methyl-5-oxidanylidene-6-[(2R)-1-ox
idanylpropan-2-yl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien
-9-yl]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-[[(8S,9R)-6-[(1R)-2-hydroxy-1-methyl-ethyl]-5-keto-8-met
hyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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/C27H36N6O4/c1-19-15-32(20(2)17-34)26(35)12-7-13-3
3-22(14-28-30-33)18-37-25(19)16-31(3)27(36)29-24-11-6-9-21-8-4-5-10-23(21)24/h
4-6,8-11,14,19-20,25,34H,7,12-13,15-18H2,1-3H3,(H,29,36)/t19-,20+,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BDQCUWSGKZTQJJ-DFIYOIEZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "508.27980365"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H36N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(=O)CCCN2C(=CN=N2)COC1CN(C)C(=O)NC3=CC=CC4=CC=CC=C4
3)C(C)CO"
},
{
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]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC4=
CC=CC=C43)[C@H](C)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 { 113, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.27980365"
}
},
count {
heavy-atom 37,
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
}
}
}