PC-Compounds ::= {
{
id {
id cid 46904137
},
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
},
element {
br,
s,
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,
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,
3,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
25,
4,
5,
7,
15,
10,
16,
17,
60,
11,
13,
12,
19,
21,
10,
11,
14,
37,
12,
38,
39,
40,
41,
42,
17,
18,
43,
44,
45,
46,
16,
20,
22,
47,
48,
49,
50,
51,
23,
52,
53,
24,
54,
55,
56,
57,
25,
58,
26,
27,
25,
59,
28,
61,
29,
62,
30,
63,
30,
64,
31,
32,
33,
34,
65,
35,
66,
36,
67,
36,
68,
69
},
order {
single,
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,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 12,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 17,
bottom 18,
below 43,
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
},
conformers {
{
x {
{ 86719, 10, -4 },
{ 120235, 10, -4 },
{ 9793, 10, -3 },
{ 129473, 10, -4 },
{ 124061, 10, -4 },
{ 149061, 10, -4 },
{ 124061, 10, -4 },
{ 85027, 10, -4 },
{ 110996, 10, -4 },
{ 101757, 10, -4 },
{ 120235, 10, -4 },
{ 94686, 10, -4 },
{ 134061, 10, -4 },
{ 110996, 10, -4 },
{ 110996, 10, -4 },
{ 101757, 10, -4 },
{ 139061, 10, -4 },
{ 139061, 10, -4 },
{ 77956, 10, -4 },
{ 112514, 10, -4 },
{ 82438, 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 },
{ 39318, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 27071, 10, -4 },
{ 22588, 10, -4 },
{ 2, 10, 0 },
{ 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 },
{ 11827, 10, -3 },
{ 7645, 10, -3 },
{ 80834, 10, -4 },
{ 88427, 10, -4 },
{ 87696, 10, -4 },
{ 105133, 10, -4 },
{ 152161, 10, -4 },
{ 6283, 10, -3 },
{ 70092, 10, -4 },
{ 47182, 10, -4 },
{ 54444, 10, -4 },
{ 41114, 10, -4 },
{ 33852, 10, -4 },
{ 25466, 10, -4 },
{ 18204, 10, -4 },
{ 14011, 10, -4 }
},
y {
{ -28561, 10, -4 },
{ -5954, 10, -4 },
{ 3285, 10, -4 },
{ -978, 10, -3 },
{ -15192, 10, -4 },
{ 11946, 10, -4 },
{ 3285, 10, -4 },
{ 17007, 10, -4 },
{ 16351, 10, -4 },
{ 12524, 10, -4 },
{ 12524, 10, -4 },
{ 19595, 10, -4 },
{ 3285, 10, -4 },
{ 26351, 10, -4 },
{ -978, 10, -3 },
{ -5954, 10, -4 },
{ 11946, 10, -4 },
{ -5375, 10, -4 },
{ 24078, 10, -4 },
{ -20085, 10, -4 },
{ 7348, 10, -4 },
{ -12166, 10, -4 },
{ 2149, 10, -3 },
{ -2649, 10, -3 },
{ -22504, 10, -4 },
{ 28561, 10, -4 },
{ 1183, 10, -3 },
{ 25973, 10, -4 },
{ 9242, 10, -4 },
{ 16313, 10, -4 },
{ 13725, 10, -4 },
{ 4066, 10, -4 },
{ 20796, 10, -4 },
{ 1478, 10, -4 },
{ 18208, 10, -4 },
{ 8549, 10, -4 },
{ 19795, 10, -4 },
{ 11314, 10, -4 },
{ 13333, 10, -4 },
{ 18671, 10, -4 },
{ 23151, 10, -4 },
{ 25214, 10, -4 },
{ -2084, 10, -4 },
{ 26351, 10, -4 },
{ 32551, 10, -4 },
{ 26351, 10, -4 },
{ 18051, 10, -4 },
{ 14066, 10, -4 },
{ -8475, 10, -4 },
{ -10744, 10, -4 },
{ -2275, 10, -4 },
{ 27634, 10, -4 },
{ 29697, 10, -4 },
{ -22392, 10, -4 },
{ 8952, 10, -4 },
{ 1359, 10, -4 },
{ 5743, 10, -4 },
{ -9728, 10, -4 },
{ -32634, 10, -4 },
{ 17315, 10, -4 },
{ 3455, 10, -3 },
{ 7446, 10, -4 },
{ 30357, 10, -4 },
{ 3254, 10, -4 },
{ -318, 10, -4 },
{ 26785, 10, -4 },
{ -4511, 10, -4 },
{ 22592, 10, -4 },
{ 6944, 10, -4 }
},
style {
annotation {
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 {
9,
10,
13,
15,
15,
16,
20,
22,
23,
23,
24,
26,
27,
28,
29,
31,
31,
32,
33,
34,
35
},
aid2 {
14,
12,
18,
16,
20,
22,
24,
25,
26,
27,
25,
28,
29,
30,
30,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 779, 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 6
},
{
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 1
},
{
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 '00000371F07B38004010000000000000000000000000000000003060
C0000000160000015000001E0440480001AD3CE1D806320783000602800220420070C208102020
0408881A0E0CA80E362284B11B877828E6C01198AA1790C0C00EC0010000800020008002000100
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 "(2R)-2-[(4R,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenylphen
yl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin
-2-yl]propan-1-ol"
},
{
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 "(2R)-2-[(4R,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenylphen
yl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin
-2-yl]-1-propanol"
},
{
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 "(2R)-2-[(4R,5S)-8-bromo-4-methyl-5-[[
methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6
,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol"
},
{
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 "(2R)-2-[(4R,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenylphen
yl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin
-2-yl]propan-1-ol"
},
{
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 "(2R)-2-[(4R,5S)-8-bromanyl-4-methyl-5-[[methyl-[(4-phenylp
henyl)methyl]amino]methyl]-1,1-bis(oxidanylidene)-4,5-dihydro-3H-6,1lambda6,2-
benzoxathiazocin-2-yl]propan-1-ol"
},
{
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 "(2R)-2-[(4R,5S)-8-bromo-1,1-diketo-4-methyl-5-[[methyl-(4-
phenylbenzyl)amino]methyl]-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]p
ropan-1-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H33BrN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-
14-13-25(29)15-26(28)35-27(20)18-30(3)17-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h
4-15,20-21,27,32H,16-19H2,1-3H3/t20-,21-,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LRORJSKSVZGRTN-LGVUCKNBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "572.13444"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H33BrN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "573.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)OC1CN(C)CC3=CC=C(C=C3)C4=C
C=CC=C4)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(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)CC3=CC=C
(C=C3)C4=CC=CC=C4)[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 { 785, 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 "572.13444"
}
},
count {
heavy-atom 36,
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
}
}
}