PC-Compounds ::= {
{
id {
id cid 44202802
},
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 {
cl,
s,
f,
f,
f,
o,
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,
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,
2,
2,
3,
4,
5,
6,
6,
7,
8,
8,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45
},
aid2 {
38,
9,
10,
13,
31,
46,
46,
46,
17,
24,
22,
26,
70,
39,
18,
20,
22,
19,
28,
32,
39,
73,
39,
40,
76,
17,
18,
21,
47,
19,
48,
49,
50,
51,
52,
26,
27,
53,
54,
55,
56,
23,
25,
57,
58,
25,
30,
29,
59,
60,
61,
62,
63,
64,
65,
66,
32,
67,
33,
68,
34,
35,
33,
69,
36,
71,
37,
72,
38,
74,
38,
75,
41,
42,
43,
77,
44,
78,
45,
79,
45,
80,
46
},
order {
single,
double,
double,
single,
single,
single,
single,
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,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 18,
bottom 21,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 16,
bottom 19,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 12,
top 27,
bottom 26,
below 53,
parity counterclockwise,
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 {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45057, 10, -4 },
{ 5915, 10, -3 },
{ 46235, 10, -4 },
{ 78885, 10, -4 },
{ 117527, 10, -4 },
{ 123263, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 7205, 10, -3 },
{ 105943, 10, -4 },
{ 63301, 10, -4 },
{ 89096, 10, -4 },
{ 83235, 10, -4 },
{ 88282, 10, -4 },
{ 80622, 10, -4 },
{ 98282, 10, -4 },
{ 71962, 10, -4 },
{ 114603, 10, -4 },
{ 84862, 10, -4 },
{ 107679, 10, -4 },
{ 102679, 10, -4 },
{ 83885, 10, -4 },
{ 93282, 10, -4 },
{ 114603, 10, -4 },
{ 123263, 10, -4 },
{ 63301, 10, -4 },
{ 95249, 10, -4 },
{ 75804, 10, -4 },
{ 45981, 10, -4 },
{ 87321, 10, -4 },
{ 77533, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 8146, 10, -3 },
{ 75599, 10, -4 },
{ 66189, 10, -4 },
{ 77374, 10, -4 },
{ 58553, 10, -4 },
{ 69738, 10, -4 },
{ 60328, 10, -4 },
{ 52692, 10, -4 },
{ 91838, 10, -4 },
{ 75003, 10, -4 },
{ 103462, 10, -4 },
{ 96504, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 114603, 10, -4 },
{ 90688, 10, -4 },
{ 82742, 10, -4 },
{ 79036, 10, -4 },
{ 10304, 10, -3 },
{ 108712, 10, -4 },
{ 112482, 10, -4 },
{ 108497, 10, -4 },
{ 120163, 10, -4 },
{ 128633, 10, -4 },
{ 126363, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 101099, 10, -4 },
{ 70002, 10, -4 },
{ 72768, 10, -4 },
{ 123263, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 9493, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 89069, 10, -4 },
{ 65089, 10, -4 },
{ 83208, 10, -4 },
{ 52719, 10, -4 },
{ 70838, 10, -4 }
},
y {
{ 6116, 10, -3 },
{ 4116, 10, -3 },
{ -61181, 10, -4 },
{ -6236, 10, -3 },
{ -47088, 10, -4 },
{ 26312, 10, -4 },
{ 24575, 10, -4 },
{ 5616, 10, -3 },
{ 32499, 10, -4 },
{ 4982, 10, -3 },
{ -15669, 10, -4 },
{ 3616, 10, -3 },
{ 3616, 10, -3 },
{ -12596, 10, -4 },
{ -28895, 10, -4 },
{ 42588, 10, -4 },
{ 3616, 10, -3 },
{ 42588, 10, -4 },
{ 4116, 10, -3 },
{ 4116, 10, -3 },
{ 51984, 10, -4 },
{ 26312, 10, -4 },
{ 17651, 10, -4 },
{ 17651, 10, -4 },
{ 14231, 10, -4 },
{ 5116, 10, -3 },
{ 3616, 10, -3 },
{ 2616, 10, -3 },
{ 4002, 10, -4 },
{ 1108, 10, -3 },
{ 4616, 10, -3 },
{ -2755, 10, -4 },
{ 808, 10, -4 },
{ 4116, 10, -3 },
{ 5616, 10, -3 },
{ 4616, 10, -3 },
{ 6116, 10, -3 },
{ 5616, 10, -3 },
{ -19053, 10, -4 },
{ -35352, 10, -4 },
{ -31968, 10, -4 },
{ -45193, 10, -4 },
{ -38425, 10, -4 },
{ -51651, 10, -4 },
{ -48267, 10, -4 },
{ -54724, 10, -4 },
{ 47666, 10, -4 },
{ 33539, 10, -4 },
{ 45994, 10, -4 },
{ 48527, 10, -4 },
{ 45909, 10, -4 },
{ 45909, 10, -4 },
{ 3496, 10, -3 },
{ 54105, 10, -4 },
{ 5781, 10, -3 },
{ 49864, 10, -4 },
{ 11462, 10, -4 },
{ 16222, 10, -4 },
{ 56986, 10, -4 },
{ 50083, 10, -4 },
{ 3079, 10, -3 },
{ 3306, 10, -3 },
{ 41529, 10, -4 },
{ 2616, 10, -3 },
{ 1996, 10, -3 },
{ 2616, 10, -3 },
{ 1949, 10, -4 },
{ 13267, 10, -4 },
{ -3159, 10, -4 },
{ 6236, 10, -3 },
{ 3496, 10, -3 },
{ 5926, 10, -3 },
{ -14694, 10, -4 },
{ 4306, 10, -3 },
{ 6736, 10, -3 },
{ -30993, 10, -4 },
{ -25866, 10, -4 },
{ -47291, 10, -4 },
{ -36327, 10, -4 },
{ -57752, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
20,
24,
24,
25,
29,
30,
31,
31,
32,
34,
35,
36,
37,
40,
40,
41,
42,
43,
44
},
aid2 {
21,
19,
27,
25,
30,
29,
32,
33,
34,
35,
33,
36,
37,
38,
38,
41,
42,
43,
44,
45,
45
}
}
}
}
}
},
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 { 113, 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 10
},
{
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 3
},
{
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 8
},
{
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 '00000371F07BB9804400000000000000000000000000000000003060
C0000000000058015000001F06104800000D3EE1D83633C783C00602880225525070C208102127
000888190E6E888E3632C5B79B877828EED613D8E827BAC9A09E08420040000800001084008000
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 "1-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy
l]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-ben
zoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]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-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl
]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxaz
onin-9-yl]-3-[4-(trifluoromethyl)phenyl]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-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-meth
ylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-te
trahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
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-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl
]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxaz
onin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
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-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy
l]-3-methyl-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-2,3,4,7-tetrahydro-
1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]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-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy
l]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2,3,4,7-tetrahydro-1,5-be
nzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]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/C31H34ClF3N4O6S/c1-19-16-39(20(2)18-40)29(41)15-2
1-14-25(37-30(42)36-24-8-4-22(5-9-24)31(33,34)35)10-13-27(21)45-28(19)17-38(3)
46(43,44)26-11-6-23(32)7-12-26/h4-14,19-20,28,40H,15-18H2,1-3H3,(H2,36,37,42)/
t19-,20+,28-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XRPJGHLZVLSNAZ-NKQBKRSGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "682.1839682"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H34ClF3N4O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "683.1"
},
{
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)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)OC1
CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)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)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)
F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 137, 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 "682.1839682"
}
},
count {
heavy-atom 46,
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
}
}
}