PC-Compounds ::= {
{
id {
id cid 44202826
},
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
},
element {
s,
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,
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,
1,
1,
1,
2,
2,
3,
4,
4,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
42,
43,
43,
44,
45,
45,
45
},
aid2 {
5,
6,
9,
33,
11,
17,
16,
19,
69,
12,
14,
16,
13,
21,
22,
26,
70,
11,
12,
15,
46,
13,
47,
48,
49,
50,
51,
19,
20,
52,
53,
54,
55,
18,
18,
24,
23,
56,
57,
58,
59,
60,
25,
61,
62,
63,
64,
65,
26,
66,
27,
67,
28,
29,
27,
68,
30,
71,
31,
72,
32,
73,
32,
74,
34,
35,
36,
37,
38,
39,
75,
40,
76,
42,
77,
43,
78,
41,
79,
41,
80,
45,
44,
81,
44,
82,
83,
84,
85,
86
},
order {
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 15,
bottom 12,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 13,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 19,
bottom 20,
below 52,
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
},
conformers {
{
x {
{ 97733, 10, -4 },
{ 9793, 10, -3 },
{ 127306, 10, -4 },
{ 149061, 10, -4 },
{ 103851, 10, -4 },
{ 91615, 10, -4 },
{ 124061, 10, -4 },
{ 85027, 10, -4 },
{ 105643, 10, -4 },
{ 110996, 10, -4 },
{ 101757, 10, -4 },
{ 120235, 10, -4 },
{ 94686, 10, -4 },
{ 134061, 10, -4 },
{ 110996, 10, -4 },
{ 120235, 10, -4 },
{ 101757, 10, -4 },
{ 110996, 10, -4 },
{ 139061, 10, -4 },
{ 139061, 10, -4 },
{ 77956, 10, -4 },
{ 82438, 10, -4 },
{ 112514, 10, -4 },
{ 93396, 10, -4 },
{ 68296, 10, -4 },
{ 1043, 10, -2 },
{ 94676, 10, -4 },
{ 61225, 10, -4 },
{ 65708, 10, -4 },
{ 51566, 10, -4 },
{ 56049, 10, -4 },
{ 48978, 10, -4 },
{ 89823, 10, -4 },
{ 39318, 10, -4 },
{ 8057, 10, -3 },
{ 91167, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 7266, 10, -3 },
{ 83257, 10, -4 },
{ 74003, 10, -4 },
{ 27071, 10, -4 },
{ 22588, 10, -4 },
{ 2, 10, 0 },
{ 66093, 10, -4 },
{ 116151, 10, -4 },
{ 95676, 10, -4 },
{ 126381, 10, -4 },
{ 121044, 10, -4 },
{ 99765, 10, -4 },
{ 92066, 10, -4 },
{ 130961, 10, -4 },
{ 117196, 10, -4 },
{ 110996, 10, -4 },
{ 104796, 10, -4 },
{ 140138, 10, -4 },
{ 133235, 10, -4 },
{ 133692, 10, -4 },
{ 142161, 10, -4 },
{ 144431, 10, -4 },
{ 83034, 10, -4 },
{ 75335, 10, -4 },
{ 7645, 10, -3 },
{ 80834, 10, -4 },
{ 88427, 10, -4 },
{ 11827, 10, -3 },
{ 87696, 10, -4 },
{ 89743, 10, -4 },
{ 152161, 10, -4 },
{ 11138, 10, -3 },
{ 6283, 10, -3 },
{ 70092, 10, -4 },
{ 47182, 10, -4 },
{ 54444, 10, -4 },
{ 79737, 10, -4 },
{ 96904, 10, -4 },
{ 41114, 10, -4 },
{ 33852, 10, -4 },
{ 66922, 10, -4 },
{ 8409, 10, -3 },
{ 25466, 10, -4 },
{ 18204, 10, -4 },
{ 14011, 10, -4 },
{ 623, 10, -2 },
{ 61189, 10, -4 },
{ 69886, 10, -4 }
},
y {
{ -23303, 10, -4 },
{ 225, 10, -2 },
{ 619, 10, -3 },
{ 3116, 10, -3 },
{ -31213, 10, -4 },
{ -15393, 10, -4 },
{ 225, 10, -2 },
{ 36222, 10, -4 },
{ -17185, 10, -4 },
{ 35566, 10, -4 },
{ 31739, 10, -4 },
{ 31739, 10, -4 },
{ 3881, 10, -3 },
{ 225, 10, -2 },
{ 45566, 10, -4 },
{ 13261, 10, -4 },
{ 13261, 10, -4 },
{ 9434, 10, -4 },
{ 3116, 10, -3 },
{ 1384, 10, -3 },
{ 43293, 10, -4 },
{ 26562, 10, -4 },
{ -871, 10, -4 },
{ 7048, 10, -4 },
{ 40704, 10, -4 },
{ -7275, 10, -4 },
{ -3289, 10, -4 },
{ 47776, 10, -4 },
{ 31045, 10, -4 },
{ 45187, 10, -4 },
{ 28457, 10, -4 },
{ 35528, 10, -4 },
{ -29421, 10, -4 },
{ 3294, 10, -3 },
{ -2563, 10, -3 },
{ -3933, 10, -3 },
{ 23281, 10, -4 },
{ 40011, 10, -4 },
{ -31748, 10, -4 },
{ -45448, 10, -4 },
{ -41657, 10, -4 },
{ 20692, 10, -4 },
{ 37423, 10, -4 },
{ 27763, 10, -4 },
{ -47776, 10, -4 },
{ 3901, 10, -3 },
{ 30529, 10, -4 },
{ 32548, 10, -4 },
{ 37886, 10, -4 },
{ 42366, 10, -4 },
{ 44429, 10, -4 },
{ 1713, 10, -3 },
{ 45566, 10, -4 },
{ 51766, 10, -4 },
{ 45566, 10, -4 },
{ 37266, 10, -4 },
{ 33281, 10, -4 },
{ 1074, 10, -3 },
{ 847, 10, -3 },
{ 1694, 10, -3 },
{ 46849, 10, -4 },
{ 48912, 10, -4 },
{ 28167, 10, -4 },
{ 20574, 10, -4 },
{ 24958, 10, -4 },
{ -3177, 10, -4 },
{ 9487, 10, -4 },
{ -7045, 10, -4 },
{ 36529, 10, -4 },
{ -19535, 10, -4 },
{ 53764, 10, -4 },
{ 26661, 10, -4 },
{ 49571, 10, -4 },
{ 22468, 10, -4 },
{ -19486, 10, -4 },
{ -41681, 10, -4 },
{ 18896, 10, -4 },
{ 46, 10, -1 },
{ -29397, 10, -4 },
{ -51592, 10, -4 },
{ 14704, 10, -4 },
{ 41807, 10, -4 },
{ 26159, 10, -4 },
{ -42871, 10, -4 },
{ -51569, 10, -4 },
{ -5268, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
14,
17,
17,
18,
23,
24,
25,
25,
26,
28,
29,
30,
31,
33,
33,
34,
34,
35,
36,
37,
38,
39,
40,
42,
43
},
aid2 {
15,
13,
20,
18,
24,
23,
26,
27,
28,
29,
27,
30,
31,
32,
32,
35,
36,
37,
38,
39,
40,
42,
43,
41,
41,
44,
44
}
}
}
}
}
},
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 { 103, 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 7
},
{
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 10
},
{
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 '00000371F07F38004000000000000000000000000000000000003060
C1800000160000015400001E04104800000D3CE1D80632C783400602880225525070C208102422
000888190E6CC80E363684B59B877968E6F61198E987BCC8E08ED040004000080000A080008000
100000000000000000'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 "N-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[
methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxaz
ocin-8-yl]-4-methyl-benzenesulfonamide"
},
{
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 "N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[meth
yl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin
-8-yl]-4-methylbenzenesulfonamide"
},
{
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 "N-[(2S,3S)-5-[(2R)-1-hydroxypr
opan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4
-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide"
},
{
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 "N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[meth
yl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin
-8-yl]-4-methylbenzenesulfonamide"
},
{
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 "4-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenylphenyl)m
ethyl]amino]methyl]-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro
-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide"
},
{
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 "N-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-meth
yl-2-[[methyl-(4-phenylbenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-8-
yl]-4-methyl-benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H41N3O5S/c1-25-10-17-32(18-11-25)45(42,43)37-3
1-16-19-34-33(20-31)36(41)39(27(3)24-40)21-26(2)35(44-34)23-38(4)22-28-12-14-3
0(15-13-28)29-8-6-5-7-9-29/h5-20,26-27,35,37,40H,21-24H2,1-4H3/t26-,27+,35+/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RKFPRZNLXVJUNG-FQWYTPLZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 58, 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 "627.27669259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H41N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "627.8"
},
{
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)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)OC1CN(C)
CC4=CC=C(C=C4)C5=CC=CC=C5)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)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@
@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[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 { 108, 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 "627.27669259"
}
},
count {
heavy-atom 45,
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
}
}
}