PC-Compounds ::= {
{
id {
id cid 44202364
},
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
},
element {
s,
f,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
26,
28,
28,
29,
30,
31,
31,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38,
38,
40,
40,
41,
41,
42,
42,
43
},
aid2 {
32,
35,
39,
14,
20,
19,
22,
66,
27,
30,
15,
17,
19,
16,
26,
27,
24,
30,
65,
27,
31,
67,
32,
36,
14,
15,
18,
44,
16,
45,
46,
47,
48,
49,
22,
23,
50,
51,
52,
53,
21,
21,
24,
25,
54,
55,
56,
57,
58,
28,
29,
59,
60,
61,
62,
29,
63,
64,
32,
33,
34,
37,
68,
38,
69,
36,
40,
41,
39,
70,
39,
71,
42,
72,
43,
73,
43,
74,
75
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 18,
bottom 15,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 16,
bottom 13,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 23,
bottom 22,
below 50,
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
},
conformers {
{
x {
{ 69896, 10, -4 },
{ 129035, 10, -4 },
{ 55208, 10, -4 },
{ 22904, 10, -4 },
{ 25176, 10, -4 },
{ 89035, 10, -4 },
{ 50327, 10, -4 },
{ 3673, 10, -3 },
{ 74035, 10, -4 },
{ 5677, 10, -3 },
{ 89035, 10, -4 },
{ 75883, 10, -4 },
{ 55208, 10, -4 },
{ 59035, 10, -4 },
{ 45969, 10, -4 },
{ 69035, 10, -4 },
{ 29659, 10, -4 },
{ 62279, 10, -4 },
{ 32904, 10, -4 },
{ 45969, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 2, 10, 0 },
{ 47488, 10, -4 },
{ 2837, 10, -3 },
{ 69035, 10, -4 },
{ 84035, 10, -4 },
{ 39273, 10, -4 },
{ 2965, 10, -3 },
{ 5819, 10, -3 },
{ 99035, 10, -4 },
{ 67472, 10, -4 },
{ 104035, 10, -4 },
{ 104035, 10, -4 },
{ 79813, 10, -4 },
{ 83533, 10, -4 },
{ 114035, 10, -4 },
{ 114035, 10, -4 },
{ 119035, 10, -4 },
{ 85992, 10, -4 },
{ 93432, 10, -4 },
{ 95891, 10, -4 },
{ 9961, 10, -3 },
{ 53998, 10, -4 },
{ 62479, 10, -4 },
{ 49743, 10, -4 },
{ 42195, 10, -4 },
{ 67958, 10, -4 },
{ 74861, 10, -4 },
{ 28055, 10, -4 },
{ 66663, 10, -4 },
{ 66663, 10, -4 },
{ 57895, 10, -4 },
{ 37867, 10, -4 },
{ 35804, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 2267, 10, -3 },
{ 74404, 10, -4 },
{ 65935, 10, -4 },
{ 63665, 10, -4 },
{ 40106, 10, -4 },
{ 24716, 10, -4 },
{ 61645, 10, -4 },
{ 26781, 10, -4 },
{ 85935, 10, -4 },
{ 100935, 10, -4 },
{ 100935, 10, -4 },
{ 117135, 10, -4 },
{ 117135, 10, -4 },
{ 83686, 10, -4 },
{ 95738, 10, -4 },
{ 99722, 10, -4 },
{ 105748, 10, -4 }
},
y {
{ -40412, 10, -4 },
{ 27258, 10, -4 },
{ 698, 10, -4 },
{ 9937, 10, -4 },
{ 42977, 10, -4 },
{ 9937, 10, -4 },
{ -33231, 10, -4 },
{ 19176, 10, -4 },
{ 18597, 10, -4 },
{ -17153, 10, -4 },
{ 27258, 10, -4 },
{ -25473, 10, -4 },
{ 19176, 10, -4 },
{ 9937, 10, -4 },
{ 23003, 10, -4 },
{ 9937, 10, -4 },
{ 26247, 10, -4 },
{ 26247, 10, -4 },
{ 9937, 10, -4 },
{ -3128, 10, -4 },
{ 698, 10, -4 },
{ 35906, 10, -4 },
{ 23659, 10, -4 },
{ -13434, 10, -4 },
{ -5515, 10, -4 },
{ 27258, 10, -4 },
{ 18597, 10, -4 },
{ -19838, 10, -4 },
{ -15852, 10, -4 },
{ -27052, 10, -4 },
{ 27258, 10, -4 },
{ -30772, 10, -4 },
{ 35918, 10, -4 },
{ 18597, 10, -4 },
{ -41104, 10, -4 },
{ -31821, 10, -4 },
{ 35918, 10, -4 },
{ 18597, 10, -4 },
{ 27258, 10, -4 },
{ -48966, 10, -4 },
{ -30401, 10, -4 },
{ -47546, 10, -4 },
{ -38264, 10, -4 },
{ 25257, 10, -4 },
{ 4782, 10, -4 },
{ 27922, 10, -4 },
{ 27922, 10, -4 },
{ 3831, 10, -4 },
{ 7817, 10, -4 },
{ 20258, 10, -4 },
{ 21863, 10, -4 },
{ 30631, 10, -4 },
{ 30631, 10, -4 },
{ 33286, 10, -4 },
{ 40985, 10, -4 },
{ 29648, 10, -4 },
{ 22054, 10, -4 },
{ 1767, 10, -3 },
{ -3076, 10, -4 },
{ 30358, 10, -4 },
{ 32627, 10, -4 },
{ 24158, 10, -4 },
{ -25982, 10, -4 },
{ -19607, 10, -4 },
{ -13322, 10, -4 },
{ 48966, 10, -4 },
{ 32627, 10, -4 },
{ 41287, 10, -4 },
{ 13228, 10, -4 },
{ 41287, 10, -4 },
{ 13228, 10, -4 },
{ -54721, 10, -4 },
{ -24646, 10, -4 },
{ -52421, 10, -4 },
{ -37384, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
12,
12,
13,
14,
17,
20,
20,
21,
24,
25,
28,
31,
31,
33,
34,
35,
35,
36,
37,
38,
40,
41,
42
},
aid2 {
32,
35,
32,
36,
18,
16,
23,
21,
24,
25,
28,
29,
29,
33,
34,
37,
38,
36,
40,
41,
39,
39,
42,
43,
43
}
}
}
}
}
},
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 { 986, 10, 0 }
},
{
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 8
},
{
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 7
},
{
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 '00000371F07BB9004000000000000000000000000001600000003060
C000000016005801F400001F04100800000D3CE1DE0E33C7B3C81608AC032572540083F8A0672A
3848983DBD6CD88E76B6E4B5BB977968EEF613F8E9A79CC8208E00000040000811000000008000
102200000000000000'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-[(2R,3S)-2-[[(4-fluorophenyl)carbamoyl-methyl-amino]meth
yl]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzox
azocin-10-yl]-1,3-benzothiazole-2-carboxamide"
},
{
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-[(2R,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]m
ethyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxa
zocin-10-yl]-1,3-benzothiazole-2-carboxamide"
},
{
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-[(2R,3S)-2-[[(4-fluorophenyl)carbam
oyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,
4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide"
},
{
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-[(2R,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methy
l]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazoci
n-10-yl]-1,3-benzothiazole-2-carboxamide"
},
{
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 "N-[(2R,3S)-2-[[(4-fluorophenyl)carbamoyl-methyl-amino]meth
yl]-3-methyl-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5
-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide"
},
{
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-[(2R,3S)-2-[[(4-fluorophenyl)carbamoyl-methyl-amino]meth
yl]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzo
xazocin-10-yl]-1,3-benzothiazole-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H32FN5O5S/c1-18-15-37(19(2)17-38)30(40)22-7-6-
9-24(34-28(39)29-35-23-8-4-5-10-26(23)43-29)27(22)42-25(18)16-36(3)31(41)33-21
-13-11-20(32)12-14-21/h4-14,18-19,25,38H,15-17H2,1-3H3,(H,33,41)(H,34,39)/t18-
,19-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VIDVFALNZKOHOW-MHPIHPPYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "605.21081847"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H32FN5O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.7"
},
{
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)NC(=O)C3=NC4=CC=CC=C4S3)OC1CN(C)C
(=O)NC5=CC=C(C=C5)F)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)NC(=O)C3=NC4=CC=CC=C4S3)O[C@H
]1CN(C)C(=O)NC5=CC=C(C=C5)F)[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 { 152, 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 "605.21081847"
}
},
count {
heavy-atom 43,
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
}
}
}