PC-Compounds ::= {
{
id {
id cid 56832485
},
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
},
element {
cl,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
22,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
31,
32,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38
},
aid2 {
39,
16,
25,
21,
23,
27,
73,
33,
18,
20,
23,
21,
26,
61,
19,
32,
33,
12,
13,
21,
40,
16,
18,
22,
41,
14,
42,
43,
15,
44,
45,
17,
47,
48,
17,
49,
50,
19,
46,
51,
52,
53,
54,
55,
56,
27,
29,
57,
58,
59,
60,
24,
25,
28,
30,
28,
31,
62,
63,
67,
64,
65,
66,
31,
68,
69,
70,
71,
72,
34,
35,
36,
37,
74,
38,
75,
39,
76,
39,
77
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 16,
top 18,
bottom 22,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 19,
bottom 11,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 27,
bottom 29,
below 57,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 78612, 10, -4 },
{ 69161, 10, -4 },
{ 107987, 10, -4 },
{ 129743, 10, -4 },
{ 61225, 10, -4 },
{ 104743, 10, -4 },
{ 86325, 10, -4 },
{ 65708, 10, -4 },
{ 79758, 10, -4 },
{ 91677, 10, -4 },
{ 71848, 10, -4 },
{ 89012, 10, -4 },
{ 73192, 10, -4 },
{ 90355, 10, -4 },
{ 82438, 10, -4 },
{ 82445, 10, -4 },
{ 100916, 10, -4 },
{ 75367, 10, -4 },
{ 114743, 10, -4 },
{ 78415, 10, -4 },
{ 91677, 10, -4 },
{ 100916, 10, -4 },
{ 91677, 10, -4 },
{ 82438, 10, -4 },
{ 84981, 10, -4 },
{ 119743, 10, -4 },
{ 93196, 10, -4 },
{ 119743, 10, -4 },
{ 74078, 10, -4 },
{ 75358, 10, -4 },
{ 6312, 10, -3 },
{ 58637, 10, -4 },
{ 48978, 10, -4 },
{ 4639, 10, -3 },
{ 41907, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 29659, 10, -4 },
{ 74021, 10, -4 },
{ 96832, 10, -4 },
{ 68964, 10, -4 },
{ 65942, 10, -4 },
{ 95207, 10, -4 },
{ 9033, 10, -3 },
{ 76358, 10, -4 },
{ 66996, 10, -4 },
{ 71873, 10, -4 },
{ 93239, 10, -4 },
{ 96261, 10, -4 },
{ 79134, 10, -4 },
{ 87032, 10, -4 },
{ 107063, 10, -4 },
{ 101725, 10, -4 },
{ 80446, 10, -4 },
{ 72747, 10, -4 },
{ 111643, 10, -4 },
{ 97877, 10, -4 },
{ 91677, 10, -4 },
{ 85477, 10, -4 },
{ 92062, 10, -4 },
{ 120819, 10, -4 },
{ 113917, 10, -4 },
{ 114373, 10, -4 },
{ 122843, 10, -4 },
{ 125112, 10, -4 },
{ 98951, 10, -4 },
{ 68378, 10, -4 },
{ 70424, 10, -4 },
{ 57131, 10, -4 },
{ 61515, 10, -4 },
{ 69109, 10, -4 },
{ 132843, 10, -4 },
{ 50774, 10, -4 },
{ 43511, 10, -4 },
{ 35126, 10, -4 },
{ 27863, 10, -4 }
},
y {
{ 32979, 10, -4 },
{ 22539, 10, -4 },
{ -19472, 10, -4 },
{ 623, 10, -3 },
{ 312, 10, -2 },
{ 52991, 10, -4 },
{ 22539, 10, -4 },
{ -17145, 10, -4 },
{ 36261, 10, -4 },
{ -33173, 10, -4 },
{ 35605, 10, -4 },
{ -39291, 10, -4 },
{ -36964, 10, -4 },
{ -492, 10, -2 },
{ -46873, 10, -4 },
{ 31778, 10, -4 },
{ -52991, 10, -4 },
{ 31778, 10, -4 },
{ 38849, 10, -4 },
{ 22539, 10, -4 },
{ -23263, 10, -4 },
{ 45605, 10, -4 },
{ 13301, 10, -4 },
{ 9474, 10, -4 },
{ 13301, 10, -4 },
{ -7236, 10, -4 },
{ 312, 10, -2 },
{ -831, 10, -4 },
{ 13879, 10, -4 },
{ 7088, 10, -4 },
{ -325, 10, -3 },
{ 26602, 10, -4 },
{ 43332, 10, -4 },
{ 40744, 10, -4 },
{ 31085, 10, -4 },
{ 47815, 10, -4 },
{ 28496, 10, -4 },
{ 45227, 10, -4 },
{ 35568, 10, -4 },
{ -30822, 10, -4 },
{ 3905, 10, -3 },
{ -33802, 10, -4 },
{ -41178, 10, -4 },
{ -3721, 10, -3 },
{ -30906, 10, -4 },
{ 30569, 10, -4 },
{ -48954, 10, -4 },
{ -55258, 10, -4 },
{ -52362, 10, -4 },
{ -44986, 10, -4 },
{ -58233, 10, -4 },
{ -57162, 10, -4 },
{ 32587, 10, -4 },
{ 37925, 10, -4 },
{ 42405, 10, -4 },
{ 44468, 10, -4 },
{ 1717, 10, -3 },
{ 45605, 10, -4 },
{ 51805, 10, -4 },
{ 45605, 10, -4 },
{ -19496, 10, -4 },
{ 37305, 10, -4 },
{ 3332, 10, -3 },
{ 10779, 10, -4 },
{ 851, 10, -3 },
{ 16979, 10, -4 },
{ -3138, 10, -4 },
{ 9526, 10, -4 },
{ -7005, 10, -4 },
{ 28206, 10, -4 },
{ 20613, 10, -4 },
{ 24997, 10, -4 },
{ 36569, 10, -4 },
{ 26701, 10, -4 },
{ 53804, 10, -4 },
{ 22508, 10, -4 },
{ 49611, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
16,
20,
24,
24,
25,
26,
26,
30,
34,
34,
35,
36,
37,
38
},
aid2 {
22,
19,
29,
25,
28,
30,
28,
31,
31,
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 { 845, 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 5
},
{
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 2
},
{
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 7
},
{
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 '00000371F07B38000400000000000000000000000000000000003060
C0000000160000014000001E02100800000D3EE1982632C683C006008802255250008208002527
000888010E6EC80E3636C5B79B877968E6F611D8E987BCC8208E04400040000800000880008000
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 "4-chloro-N-[[(2R,3R)-8-(cyclohexanecarbonylamino)-5-[(1R)-
2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]
methyl]-N-methyl-benzamide"
},
{
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 "4-chloro-N-[[(2R,3R)-8-[[cyclohexyl(oxo)methyl]amino]-5-[(
2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]
methyl]-N-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-N-[[(2R,3R)-8-(cyclohexaneca
rbonylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2
H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-N-[[(2R,3R)-8-(cyclohexanecarbonylamino)-5-[(2R)-
1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]meth
yl]-N-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloranyl-N-[[(2R,3R)-8-(cyclohexylcarbonylamino)-3-meth
yl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazo
cin-2-yl]methyl]-N-methyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-N-[[(2R,3R)-8-(cyclohexanecarbonylamino)-5-[(1R)-
2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl
]methyl]-N-methyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H38ClN3O5/c1-19-16-34(20(2)18-35)30(38)25-15-2
4(32-28(36)21-7-5-4-6-8-21)13-14-26(25)39-27(19)17-33(3)29(37)22-9-11-23(31)12
-10-22/h9-15,19-21,27,35H,4-8,16-18H2,1-3H3,(H,32,36)/t19-,20-,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KOSHVSUTRJPFSQ-DVHCVUMVSA-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 "555.2499990"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H38ClN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "556.1"
},
{
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)C3CCCCC3)OC1CN(C)C(=O)C4=CC
=C(C=C4)Cl)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)C3CCCCC3)O[C@H]1CN(C)C
(=O)C4=CC=C(C=C4)Cl)[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 { 992, 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 "555.2499990"
}
},
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
}
}
}