PC-Compounds ::= {
{
id {
id cid 53301592
},
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
},
element {
s,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
4,
5,
8,
18,
17,
20,
16,
29,
26,
31,
9,
11,
14,
13,
15,
10,
16,
38,
12,
39,
40,
12,
41,
42,
43,
44,
19,
25,
45,
21,
22,
17,
46,
47,
48,
49,
26,
50,
20,
24,
23,
51,
52,
21,
53,
24,
54,
27,
55,
56,
57,
58,
59,
60,
61,
62,
28,
63,
64,
30,
65,
66,
67,
68,
69,
70,
71,
72,
32,
73,
74,
33,
34,
35,
75,
36,
76,
37,
77,
37,
78,
79
},
order {
double,
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,
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 16,
bottom 10,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 19,
bottom 25,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 26,
bottom 15,
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,
76,
77,
78,
79
},
conformers {
{
x {
{ 78119, 10, -4 },
{ 78119, 10, -4 },
{ 133368, 10, -4 },
{ 75894, 10, -4 },
{ 84354, 10, -4 },
{ 65788, 10, -4 },
{ 112578, 10, -4 },
{ 6837, 10, -3 },
{ 121729, 10, -4 },
{ 128392, 10, -4 },
{ 113585, 10, -4 },
{ 123359, 10, -4 },
{ 62135, 10, -4 },
{ 103937, 10, -4 },
{ 64031, 10, -4 },
{ 123846, 10, -4 },
{ 6837, 10, -3 },
{ 85937, 10, -4 },
{ 52246, 10, -4 },
{ 85937, 10, -4 },
{ 94877, 10, -4 },
{ 103937, 10, -4 },
{ 46011, 10, -4 },
{ 94877, 10, -4 },
{ 65788, 10, -4 },
{ 62135, 10, -4 },
{ 36123, 10, -4 },
{ 29888, 10, -4 },
{ 135485, 10, -4 },
{ 2, 10, 0 },
{ 59553, 10, -4 },
{ 63207, 10, -4 },
{ 56972, 10, -4 },
{ 73095, 10, -4 },
{ 60625, 10, -4 },
{ 76748, 10, -4 },
{ 70514, 10, -4 },
{ 116926, 10, -4 },
{ 132558, 10, -4 },
{ 133394, 10, -4 },
{ 112913, 10, -4 },
{ 107385, 10, -4 },
{ 129013, 10, -4 },
{ 12142, 10, -3 },
{ 68266, 10, -4 },
{ 59183, 10, -4 },
{ 59183, 10, -4 },
{ 117651, 10, -4 },
{ 123007, 10, -4 },
{ 70417, 10, -4 },
{ 54221, 10, -4 },
{ 46801, 10, -4 },
{ 94805, 10, -4 },
{ 109295, 10, -4 },
{ 44037, 10, -4 },
{ 51456, 10, -4 },
{ 94805, 10, -4 },
{ 60017, 10, -4 },
{ 68053, 10, -4 },
{ 7156, 10, -3 },
{ 56844, 10, -4 },
{ 58032, 10, -4 },
{ 38098, 10, -4 },
{ 30678, 10, -4 },
{ 27914, 10, -4 },
{ 35333, 10, -4 },
{ 129426, 10, -4 },
{ 136798, 10, -4 },
{ 141545, 10, -4 },
{ 20924, 10, -4 },
{ 13869, 10, -4 },
{ 19076, 10, -4 },
{ 54263, 10, -4 },
{ 55451, 10, -4 },
{ 50841, 10, -4 },
{ 76961, 10, -4 },
{ 5676, 10, -3 },
{ 82879, 10, -4 },
{ 72779, 10, -4 }
},
y {
{ -27434, 10, -4 },
{ -4964, 10, -4 },
{ -22816, 10, -4 },
{ -37183, 10, -4 },
{ -35252, 10, -4 },
{ 9938, 10, -4 },
{ -5957, 10, -4 },
{ -25208, 10, -4 },
{ -9989, 10, -4 },
{ -2532, 10, -4 },
{ 3992, 10, -4 },
{ 6109, 10, -4 },
{ -33027, 10, -4 },
{ -10991, 10, -4 },
{ -16199, 10, -4 },
{ -19763, 10, -4 },
{ -7189, 10, -4 },
{ -21199, 10, -4 },
{ -31536, 10, -4 },
{ -11199, 10, -4 },
{ -5852, 10, -4 },
{ -21407, 10, -4 },
{ -39355, 10, -4 },
{ -26545, 10, -4 },
{ -42336, 10, -4 },
{ 629, 10, -4 },
{ -37864, 10, -4 },
{ -45682, 10, -4 },
{ -3259, 10, -3 },
{ -44192, 10, -4 },
{ 17756, 10, -4 },
{ 27065, 10, -4 },
{ 34883, 10, -4 },
{ 28556, 10, -4 },
{ 44192, 10, -4 },
{ 37864, 10, -4 },
{ 45682, 10, -4 },
{ -1391, 10, -3 },
{ -7124, 10, -4 },
{ 1131, 10, -4 },
{ 10155, 10, -4 },
{ 3968, 10, -4 },
{ 8652, 10, -4 },
{ 11998, 10, -4 },
{ -33951, 10, -4 },
{ -12333, 10, -4 },
{ -20064, 10, -4 },
{ -20003, 10, -4 },
{ -25906, 10, -4 },
{ -1337, 10, -4 },
{ -25659, 10, -4 },
{ -28571, 10, -4 },
{ 347, 10, -4 },
{ -24528, 10, -4 },
{ -45232, 10, -4 },
{ -4232, 10, -3 },
{ -32745, 10, -4 },
{ -44601, 10, -4 },
{ -48107, 10, -4 },
{ -4007, 10, -3 },
{ 3862, 10, -4 },
{ -4019, 10, -4 },
{ -31987, 10, -4 },
{ -34899, 10, -4 },
{ -5156, 10, -3 },
{ -48648, 10, -4 },
{ -33902, 10, -4 },
{ -38649, 10, -4 },
{ -31277, 10, -4 },
{ -38061, 10, -4 },
{ -43268, 10, -4 },
{ -50323, 10, -4 },
{ 20989, 10, -4 },
{ 13108, 10, -4 },
{ 33959, 10, -4 },
{ 23708, 10, -4 },
{ 4904, 10, -3 },
{ 38788, 10, -4 },
{ 51454, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
13,
14,
14,
17,
18,
18,
20,
22,
32,
32,
33,
34,
35,
36
},
aid2 {
16,
25,
21,
22,
26,
20,
24,
21,
24,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 769, 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 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 0
},
{
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 12
},
{
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 '00000371F07B38004000000000000000000000000001600000003060
00000580000000014000001E04004000000C3CE1D80632C783000402800224424070C208102122
0008881A0E6C880F2622C4B19B873828E6C019DAE80790D0230E00040002000020000008000400
004000000000000000'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 "(4R)-4-(benzyloxymethyl)-7-[(2R)-2-(methoxymethyl)pyrrolid
in-1-yl]-2-[(1R)-1-methylhexyl]-3,4-dihydro-5,1lambda6,2-benzoxathiazepine
1,1-dioxide"
},
{
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 "(4R)-2-[(2R)-heptan-2-yl]-7-[(2R)-2-(methoxymethyl)-1-pyrr
olidinyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine
1,1-dioxide"
},
{
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 "(4R)-2-[(2R)-heptan-2-yl]-7-[(2R)-2-(
methoxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ
6,2-benzoxathiazepine 1,1-dioxide"
},
{
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 "(4R)-2-[(2R)-heptan-2-yl]-7-[(2R)-2-(methoxymethyl)pyrroli
din-1-yl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine
1,1-dioxide"
},
{
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 "(4R)-2-[(2R)-heptan-2-yl]-7-[(2R)-2-(methoxymethyl)pyrroli
din-1-yl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine
1,1-dioxide"
},
{
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 "(4R)-4-(benzoxymethyl)-7-[(2R)-2-(methoxymethyl)pyrrolidin
o]-2-[(1R)-1-methylhexyl]-3,4-dihydro-5,1lambda6,2-benzoxathiazepine
1,1-dioxide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H42N2O5S/c1-4-5-7-11-23(2)31-19-27(22-35-20-24
-12-8-6-9-13-24)36-28-18-25(15-16-29(28)37(31,32)33)30-17-10-14-26(30)21-34-3/
h6,8-9,12-13,15-16,18,23,26-27H,4-5,7,10-11,14,17,19-22H2,1-3H3/t23-,26-,27-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KYWIQSTXHNWTER-XSBVVTFOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 55, 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 "530.28144362"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H42N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "530.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC(C)N1CC(OC2=C(S1(=O)=O)C=CC(=C2)N3CCCC3COC)COCC4=CC=
CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC[C@@H](C)N1C[C@@H](OC2=C(S1(=O)=O)C=CC(=C2)N3CCC[C@@H
]3COC)COCC4=CC=CC=C4"
},
{
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 { 767, 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 "530.28144362"
}
},
count {
heavy-atom 37,
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
}
}
}