PC-Compounds ::= {
{
id {
id cid 44490020
},
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
},
element {
f,
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,
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,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38
},
aid2 {
39,
17,
24,
25,
27,
74,
33,
13,
18,
21,
20,
23,
25,
31,
33,
75,
33,
34,
76,
11,
12,
13,
40,
14,
41,
42,
15,
43,
44,
45,
46,
16,
47,
48,
16,
49,
50,
51,
52,
18,
19,
53,
54,
55,
20,
22,
56,
57,
58,
59,
60,
61,
62,
63,
64,
27,
28,
65,
26,
29,
26,
30,
66,
67,
68,
69,
70,
32,
71,
31,
72,
32,
73,
35,
36,
37,
77,
38,
78,
39,
79,
39,
80
},
order {
single,
single,
single,
double,
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,
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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 18,
bottom 19,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 20,
bottom 22,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 7,
top 27,
bottom 28,
below 65,
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
},
conformers {
{
x {
{ 38459, 10, -4 },
{ 68952, 10, -4 },
{ 98328, 10, -4 },
{ 120084, 10, -4 },
{ 59502, 10, -4 },
{ 56049, 10, -4 },
{ 95084, 10, -4 },
{ 76665, 10, -4 },
{ 70099, 10, -4 },
{ 39318, 10, -4 },
{ 32247, 10, -4 },
{ 3673, 10, -3 },
{ 48978, 10, -4 },
{ 22588, 10, -4 },
{ 27071, 10, -4 },
{ 2, 10, 0 },
{ 72779, 10, -4 },
{ 65708, 10, -4 },
{ 82018, 10, -4 },
{ 91257, 10, -4 },
{ 53461, 10, -4 },
{ 82018, 10, -4 },
{ 105084, 10, -4 },
{ 72779, 10, -4 },
{ 91257, 10, -4 },
{ 82018, 10, -4 },
{ 110084, 10, -4 },
{ 110084, 10, -4 },
{ 64419, 10, -4 },
{ 83537, 10, -4 },
{ 75322, 10, -4 },
{ 65698, 10, -4 },
{ 68755, 10, -4 },
{ 62189, 10, -4 },
{ 63532, 10, -4 },
{ 52935, 10, -4 },
{ 55622, 10, -4 },
{ 45025, 10, -4 },
{ 46369, 10, -4 },
{ 43703, 10, -4 },
{ 37326, 10, -4 },
{ 29627, 10, -4 },
{ 37271, 10, -4 },
{ 42907, 10, -4 },
{ 54056, 10, -4 },
{ 46358, 10, -4 },
{ 22048, 10, -4 },
{ 16412, 10, -4 },
{ 21992, 10, -4 },
{ 29691, 10, -4 },
{ 14381, 10, -4 },
{ 16444, 10, -4 },
{ 66698, 10, -4 },
{ 70787, 10, -4 },
{ 63088, 10, -4 },
{ 87173, 10, -4 },
{ 97404, 10, -4 },
{ 92066, 10, -4 },
{ 47472, 10, -4 },
{ 51856, 10, -4 },
{ 59449, 10, -4 },
{ 88218, 10, -4 },
{ 82018, 10, -4 },
{ 75818, 10, -4 },
{ 101984, 10, -4 },
{ 11116, 10, -3 },
{ 104257, 10, -4 },
{ 104714, 10, -4 },
{ 113184, 10, -4 },
{ 115453, 10, -4 },
{ 58718, 10, -4 },
{ 89292, 10, -4 },
{ 60765, 10, -4 },
{ 123184, 10, -4 },
{ 82403, 10, -4 },
{ 75836, 10, -4 },
{ 6927, 10, -3 },
{ 52102, 10, -4 },
{ 56455, 10, -4 },
{ 39288, 10, -4 }
},
y {
{ -5273, 10, -3 },
{ 27454, 10, -4 },
{ 11145, 10, -4 },
{ 36115, 10, -4 },
{ -14557, 10, -4 },
{ 41176, 10, -4 },
{ 27454, 10, -4 },
{ -1223, 10, -3 },
{ -28258, 10, -4 },
{ 45659, 10, -4 },
{ 5273, 10, -3 },
{ 36, 10, -1 },
{ 48247, 10, -4 },
{ 50142, 10, -4 },
{ 33412, 10, -4 },
{ 40483, 10, -4 },
{ 36693, 10, -4 },
{ 43764, 10, -4 },
{ 4052, 10, -3 },
{ 36693, 10, -4 },
{ 31517, 10, -4 },
{ 5052, 10, -3 },
{ 27454, 10, -4 },
{ 18216, 10, -4 },
{ 18216, 10, -4 },
{ 14389, 10, -4 },
{ 36115, 10, -4 },
{ 18794, 10, -4 },
{ 12003, 10, -4 },
{ 4084, 10, -4 },
{ -2321, 10, -4 },
{ 1665, 10, -4 },
{ -18348, 10, -4 },
{ -34376, 10, -4 },
{ -44285, 10, -4 },
{ -30584, 10, -4 },
{ -50403, 10, -4 },
{ -36703, 10, -4 },
{ -46612, 10, -4 },
{ 41275, 10, -4 },
{ 56286, 10, -4 },
{ 58349, 10, -4 },
{ 29823, 10, -4 },
{ 35459, 10, -4 },
{ 51803, 10, -4 },
{ 53866, 10, -4 },
{ 56318, 10, -4 },
{ 50682, 10, -4 },
{ 29855, 10, -4 },
{ 27793, 10, -4 },
{ 43103, 10, -4 },
{ 35404, 10, -4 },
{ 35484, 10, -4 },
{ 4732, 10, -3 },
{ 49384, 10, -4 },
{ 43965, 10, -4 },
{ 37503, 10, -4 },
{ 4284, 10, -3 },
{ 33122, 10, -4 },
{ 25528, 10, -4 },
{ 29912, 10, -4 },
{ 5052, 10, -3 },
{ 5672, 10, -3 },
{ 5052, 10, -3 },
{ 22085, 10, -4 },
{ 42221, 10, -4 },
{ 38235, 10, -4 },
{ 15694, 10, -4 },
{ 13425, 10, -4 },
{ 21894, 10, -4 },
{ 14442, 10, -4 },
{ 1778, 10, -4 },
{ -209, 10, -3 },
{ 41484, 10, -4 },
{ -14581, 10, -4 },
{ -30608, 10, -4 },
{ -46636, 10, -4 },
{ -24441, 10, -4 },
{ -56547, 10, -4 },
{ -34352, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
19,
23,
24,
24,
26,
29,
30,
31,
34,
34,
35,
36,
37,
38
},
aid2 {
18,
22,
28,
26,
29,
30,
32,
31,
32,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 789, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB9000000000000000000000000000000000000003060
C0000000160000014000001F00100800000D3CE1980E33C683C006008802255250008208002522
000888010E6CC88E3636C4B59B877968EEF613D8E9A7BCC8208E00400040000800000080008000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(1
R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-
yl]-3-(4-fluorophenyl)urea"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2
R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-
3-(4-fluorophenyl)urea"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino
]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H
-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2
R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-
3-(4-fluorophenyl)urea"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-3-met
hyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxaz
ocin-8-yl]-3-(4-fluorophenyl)urea"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(1
R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-8
-yl]-3-(4-fluorophenyl)urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H41FN4O4/c1-20-16-35(21(2)19-36)29(37)26-15-25
(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)39-28(20)18-34(3)17-22-7-5-4-6
-8-22/h9-15,20-22,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LXRLVBFXBBYPLC-CJYOKPGZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 48, 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 "540.31118396"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H41FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "540.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)OC1CN(C)CC4
CCCCC4)C(C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]
1CN(C)CC4CCCCC4)[C@H](C)CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 941, 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 "540.31118396"
}
},
count {
heavy-atom 39,
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
}
}
}