PC-Compounds ::= {
{
id {
id cid 44502277
},
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,
81,
82,
83,
84,
85,
86,
87,
88
},
element {
s,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
6,
7,
9,
28,
12,
17,
24,
27,
21,
74,
19,
13,
16,
19,
14,
26,
32,
39,
40,
12,
13,
15,
42,
14,
43,
44,
45,
46,
47,
48,
49,
50,
21,
23,
51,
18,
52,
53,
20,
54,
55,
25,
22,
56,
57,
58,
59,
24,
60,
61,
62,
63,
64,
30,
65,
27,
29,
66,
67,
68,
31,
33,
34,
32,
69,
70,
71,
72,
35,
73,
35,
36,
75,
37,
76,
77,
38,
78,
38,
79,
41,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
order {
double,
double,
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,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 15,
bottom 13,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 14,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 21,
bottom 23,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 22,
bottom 30,
below 65,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 98462, 10, -4 },
{ 72482, 10, -4 },
{ 2918, 10, -3 },
{ 63821, 10, -4 },
{ 46501, 10, -4 },
{ 103462, 10, -4 },
{ 93462, 10, -4 },
{ 55161, 10, -4 },
{ 89802, 10, -4 },
{ 29059, 10, -4 },
{ 63821, 10, -4 },
{ 72482, 10, -4 },
{ 63821, 10, -4 },
{ 81142, 10, -4 },
{ 55161, 10, -4 },
{ 55161, 10, -4 },
{ 63821, 10, -4 },
{ 55161, 10, -4 },
{ 46501, 10, -4 },
{ 46501, 10, -4 },
{ 63821, 10, -4 },
{ 37841, 10, -4 },
{ 46501, 10, -4 },
{ 37841, 10, -4 },
{ 37841, 10, -4 },
{ 89802, 10, -4 },
{ 2918, 10, -3 },
{ 107123, 10, -4 },
{ 38001, 10, -4 },
{ 46501, 10, -4 },
{ 2008, 10, -3 },
{ 29021, 10, -4 },
{ 107123, 10, -4 },
{ 115783, 10, -4 },
{ 2, 10, 0 },
{ 115783, 10, -4 },
{ 124443, 10, -4 },
{ 124443, 10, -4 },
{ 20418, 10, -4 },
{ 37739, 10, -4 },
{ 133103, 10, -4 },
{ 63821, 10, -4 },
{ 77851, 10, -4 },
{ 65942, 10, -4 },
{ 69927, 10, -4 },
{ 77156, 10, -4 },
{ 85127, 10, -4 },
{ 58261, 10, -4 },
{ 49792, 10, -4 },
{ 52061, 10, -4 },
{ 49792, 10, -4 },
{ 67807, 10, -4 },
{ 59836, 10, -4 },
{ 51176, 10, -4 },
{ 59146, 10, -4 },
{ 50486, 10, -4 },
{ 42516, 10, -4 },
{ 69927, 10, -4 },
{ 65942, 10, -4 },
{ 3572, 10, -3 },
{ 31735, 10, -4 },
{ 43401, 10, -4 },
{ 41132, 10, -4 },
{ 49601, 10, -4 },
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{ 96002, 10, -4 },
{ 89802, 10, -4 },
{ 83602, 10, -4 },
{ 43406, 10, -4 },
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{ 5187, 10, -3 },
{ 43401, 10, -4 },
{ 14747, 10, -4 },
{ 69191, 10, -4 },
{ 101753, 10, -4 },
{ 115783, 10, -4 },
{ 14619, 10, -4 },
{ 115783, 10, -4 },
{ 129812, 10, -4 },
{ 17298, 10, -4 },
{ 15061, 10, -4 },
{ 23539, 10, -4 },
{ 3466, 10, -3 },
{ 4312, 10, -3 },
{ 40818, 10, -4 },
{ 130003, 10, -4 },
{ 138473, 10, -4 },
{ 136203, 10, -4 }
},
y {
{ 12863, 10, -4 },
{ 27863, 10, -4 },
{ 12863, 10, -4 },
{ -27137, 10, -4 },
{ 12863, 10, -4 },
{ 21523, 10, -4 },
{ 4203, 10, -4 },
{ -2137, 10, -4 },
{ 17863, 10, -4 },
{ -2783, 10, -3 },
{ 12863, 10, -4 },
{ 17863, 10, -4 },
{ 2863, 10, -4 },
{ 12863, 10, -4 },
{ 17863, 10, -4 },
{ -12137, 10, -4 },
{ 32863, 10, -4 },
{ 27863, 10, -4 },
{ 2863, 10, -4 },
{ 32863, 10, -4 },
{ -17137, 10, -4 },
{ 27863, 10, -4 },
{ -17137, 10, -4 },
{ 17863, 10, -4 },
{ -2137, 10, -4 },
{ 27863, 10, -4 },
{ 2863, 10, -4 },
{ 7863, 10, -4 },
{ -12552, 10, -4 },
{ 22863, 10, -4 },
{ -2206, 10, -4 },
{ -1783, 10, -3 },
{ -2137, 10, -4 },
{ 12863, 10, -4 },
{ -12622, 10, -4 },
{ -7137, 10, -4 },
{ 7863, 10, -4 },
{ -2137, 10, -4 },
{ -32863, 10, -4 },
{ -32796, 10, -4 },
{ -7137, 10, -4 },
{ 19063, 10, -4 },
{ 20963, 10, -4 },
{ -2963, 10, -4 },
{ 394, 10, -3 },
{ 8113, 10, -4 },
{ 8113, 10, -4 },
{ 23232, 10, -4 },
{ 20963, 10, -4 },
{ 12494, 10, -4 },
{ -9037, 10, -4 },
{ 37612, 10, -4 },
{ 37612, 10, -4 },
{ 23114, 10, -4 },
{ 23114, 10, -4 },
{ 37612, 10, -4 },
{ 37612, 10, -4 },
{ -18214, 10, -4 },
{ -11311, 10, -4 },
{ 33689, 10, -4 },
{ 26786, 10, -4 },
{ -11768, 10, -4 },
{ -20237, 10, -4 },
{ -22506, 10, -4 },
{ 12494, 10, -4 },
{ 27863, 10, -4 },
{ 34063, 10, -4 },
{ 27863, 10, -4 },
{ -1559, 10, -3 },
{ 17494, 10, -4 },
{ 25963, 10, -4 },
{ 28232, 10, -4 },
{ 956, 10, -4 },
{ -30237, 10, -4 },
{ -5237, 10, -4 },
{ 19063, 10, -4 },
{ -15701, 10, -4 },
{ -13337, 10, -4 },
{ 10963, 10, -4 },
{ -27506, 10, -4 },
{ -35984, 10, -4 },
{ -3822, 10, -3 },
{ -38177, 10, -4 },
{ -35876, 10, -4 },
{ -27415, 10, -4 },
{ -12506, 10, -4 },
{ -10237, 10, -4 },
{ -1768, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
16,
24,
25,
25,
27,
28,
28,
29,
31,
32,
33,
34,
36,
37
},
aid2 {
15,
14,
23,
30,
27,
29,
31,
33,
34,
32,
35,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 904, 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 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 '00000371F07B38004000000000000000000000000000000000003060
00000000000000014000001E04004800000D3CE1D80632C783000602880225525070C208102522
000888190E6CC80E3636C4B59B877968E6E611D8E987BCE82C8E10400040000800002080008000
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 "N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(1R)-2-hydroxy-1-me
thyl-ethyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14)
,15,17-trien-9-yl]methyl]-N,4-dimethyl-benzenesulfonamide"
},
{
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-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropa
n-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,
17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide"
},
{
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-[[(3R,9S,10S)-16-(dimethylam
ino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-a
zabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbe
nzenesulfonamide"
},
{
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-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropa
n-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,
17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide"
},
{
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-[[(3R,9S,10S)-16-(dimethylamino)-3,10-dimethyl-13-oxidan
ylidene-12-[(2R)-1-oxidanylpropan-2-yl]-2,8-dioxa-12-azabicyclo[12.4.0]octadec
a-1(14),15,17-trien-9-yl]methyl]-N,4-dimethyl-benzenesulfonamide"
},
{
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-[[(3R,9S,10S)-16-(dimethylamino)-12-[(1R)-2-hydroxy-1-me
thyl-ethyl]-13-keto-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14
),15,17-trien-9-yl]methyl]-N,4-dimethyl-benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7
)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-
17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24+,25+,30+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HYZLHQOJAWWHRH-RZDWVWPCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "589.31855740"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H47N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "589.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCCCOC(C(CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)C(C)CO)C)CN(C)S
(=O)(=O)C3=CC=C(C=C3)C"
},
{
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]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[
C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C"
},
{
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 { 108, 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 "589.31855740"
}
},
count {
heavy-atom 41,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}