PC-Compounds ::= {
{
id {
id cid 44484636
},
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
},
element {
cl,
s,
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,
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,
4,
5,
6,
6,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41
},
aid2 {
35,
7,
8,
11,
28,
42,
15,
21,
20,
23,
64,
36,
16,
18,
20,
17,
25,
29,
36,
67,
36,
37,
70,
15,
16,
19,
43,
17,
44,
45,
46,
47,
48,
23,
24,
49,
50,
51,
52,
22,
22,
27,
26,
53,
54,
55,
56,
57,
58,
59,
60,
29,
61,
30,
62,
31,
32,
30,
63,
33,
65,
34,
66,
35,
68,
35,
69,
38,
39,
40,
71,
41,
72,
42,
73,
42,
74
},
order {
single,
double,
double,
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,
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
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 16,
bottom 19,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 17,
bottom 14,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 23,
bottom 24,
below 49,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 48284, 10, -4 },
{ 37765, 10, -4 },
{ 68259, 10, -4 },
{ 97634, 10, -4 },
{ 11939, 10, -3 },
{ 41213, 10, -4 },
{ 55355, 10, -4 },
{ 58808, 10, -4 },
{ 9439, 10, -3 },
{ 55355, 10, -4 },
{ 75972, 10, -4 },
{ 69405, 10, -4 },
{ 81324, 10, -4 },
{ 72086, 10, -4 },
{ 90563, 10, -4 },
{ 65015, 10, -4 },
{ 10439, 10, -3 },
{ 81324, 10, -4 },
{ 90563, 10, -4 },
{ 72086, 10, -4 },
{ 81324, 10, -4 },
{ 10939, 10, -3 },
{ 10939, 10, -3 },
{ 52767, 10, -4 },
{ 82843, 10, -4 },
{ 63725, 10, -4 },
{ 41213, 10, -4 },
{ 74628, 10, -4 },
{ 65005, 10, -4 },
{ 31554, 10, -4 },
{ 43801, 10, -4 },
{ 24483, 10, -4 },
{ 3673, 10, -3 },
{ 27071, 10, -4 },
{ 68062, 10, -4 },
{ 61495, 10, -4 },
{ 62839, 10, -4 },
{ 52242, 10, -4 },
{ 54929, 10, -4 },
{ 44332, 10, -4 },
{ 45675, 10, -4 },
{ 8648, 10, -3 },
{ 66005, 10, -4 },
{ 9671, 10, -3 },
{ 91372, 10, -4 },
{ 70093, 10, -4 },
{ 62394, 10, -4 },
{ 10129, 10, -3 },
{ 87524, 10, -4 },
{ 81324, 10, -4 },
{ 75124, 10, -4 },
{ 110467, 10, -4 },
{ 103564, 10, -4 },
{ 104021, 10, -4 },
{ 11249, 10, -3 },
{ 114759, 10, -4 },
{ 46778, 10, -4 },
{ 51162, 10, -4 },
{ 58756, 10, -4 },
{ 88598, 10, -4 },
{ 58025, 10, -4 },
{ 60072, 10, -4 },
{ 12249, 10, -3 },
{ 29949, 10, -4 },
{ 4979, 10, -3 },
{ 81709, 10, -4 },
{ 18494, 10, -4 },
{ 38335, 10, -4 },
{ 75142, 10, -4 },
{ 68576, 10, -4 },
{ 51409, 10, -4 },
{ 55762, 10, -4 },
{ 38595, 10, -4 }
},
y {
{ 64631, 10, -4 },
{ 36346, 10, -4 },
{ -64631, 10, -4 },
{ 15554, 10, -4 },
{ -756, 10, -4 },
{ 24214, 10, -4 },
{ 29276, 10, -4 },
{ 43418, 10, -4 },
{ -26458, 10, -4 },
{ 15554, 10, -4 },
{ 29276, 10, -4 },
{ -24131, 10, -4 },
{ -40158, 10, -4 },
{ 28619, 10, -4 },
{ 24793, 10, -4 },
{ 24793, 10, -4 },
{ 31864, 10, -4 },
{ 15554, 10, -4 },
{ 38619, 10, -4 },
{ 6315, 10, -4 },
{ 6315, 10, -4 },
{ 2488, 10, -4 },
{ 24214, 10, -4 },
{ 6894, 10, -4 },
{ 19616, 10, -4 },
{ -7817, 10, -4 },
{ 102, 10, -4 },
{ 43418, 10, -4 },
{ -14221, 10, -4 },
{ -10235, 10, -4 },
{ 40829, 10, -4 },
{ 53077, 10, -4 },
{ 479, 10, -2 },
{ 60148, 10, -4 },
{ 5756, 10, -3 },
{ -30249, 10, -4 },
{ -46276, 10, -4 },
{ -56186, 10, -4 },
{ -42485, 10, -4 },
{ -62304, 10, -4 },
{ -48603, 10, -4 },
{ -58513, 10, -4 },
{ 32064, 10, -4 },
{ 23583, 10, -4 },
{ 25602, 10, -4 },
{ 3094, 10, -3 },
{ 3542, 10, -3 },
{ 37483, 10, -4 },
{ 10184, 10, -4 },
{ 38619, 10, -4 },
{ 44819, 10, -4 },
{ 38619, 10, -4 },
{ 3032, 10, -3 },
{ 26335, 10, -4 },
{ 3794, 10, -4 },
{ 1524, 10, -4 },
{ 9994, 10, -4 },
{ 21221, 10, -4 },
{ 13627, 10, -4 },
{ 18012, 10, -4 },
{ -10123, 10, -4 },
{ 2541, 10, -4 },
{ -13991, 10, -4 },
{ 29583, 10, -4 },
{ 34841, 10, -4 },
{ 54682, 10, -4 },
{ -26481, 10, -4 },
{ 46296, 10, -4 },
{ 66137, 10, -4 },
{ -42509, 10, -4 },
{ -58536, 10, -4 },
{ -36341, 10, -4 },
{ -68448, 10, -4 },
{ -46253, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
18,
21,
21,
22,
26,
27,
28,
28,
29,
31,
32,
33,
34,
37,
37,
38,
39,
40,
41
},
aid2 {
19,
17,
24,
22,
27,
26,
29,
30,
31,
32,
30,
33,
34,
35,
35,
38,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 { 102, 10, 1 }
},
{
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 8
},
{
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 '00000371F07BB9004400000000000000000000000000000000003060
C0000000160000015000001F06104800000D3EE1D82E33C783C00602880225525070C208102527
000888190E6EC88E3636C5B79B877968EEF613D8E9A7BCC8208E00420040000800000084008000
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-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy
l]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxa
zocin-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-[[(4-chlorophenyl)sulfonyl-methylamino]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 "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-meth
ylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydr
o-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-[[(4-chlorophenyl)sulfonyl-methylamino]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 "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy
l]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-
benzoxazocin-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-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy
l]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzox
azocin-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/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)25-14
-23(33-29(38)32-22-8-6-21(31)7-9-22)10-13-26(25)41-27(18)16-34(3)42(39,40)24-1
1-4-20(30)5-12-24/h4-14,18-19,27,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19-,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 "PVQMHFFEVRVVRW-KFDHSVMUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 39, 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 "618.1715118"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C29H32ClFN4O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "619.1"
},
{
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)NC3=CC=C(C=C3)F)OC1CN(C)S(=
O)(=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)NC3=CC=C(C=C3)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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "618.1715118"
}
},
count {
heavy-atom 42,
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
}
}
}