PC-Compounds ::= {
{
id {
id cid 44149770
},
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,
89,
90,
91,
92
},
element {
s,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
27,
28,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45,
45,
46,
46,
47
},
aid2 {
8,
9,
13,
37,
21,
36,
25,
38,
26,
39,
30,
44,
27,
28,
48,
92,
48,
14,
28,
54,
31,
32,
15,
17,
49,
16,
50,
51,
18,
52,
53,
20,
23,
19,
22,
20,
21,
24,
25,
26,
55,
27,
56,
29,
57,
26,
30,
33,
30,
58,
34,
59,
60,
35,
61,
62,
63,
64,
65,
40,
66,
67,
41,
68,
69,
70,
71,
72,
42,
43,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
45,
85,
46,
86,
87,
88,
89,
47,
90,
47,
91,
48
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 12,
top 15,
bottom 17,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
conformers {
{
x {
{ 44785, 10, -4 },
{ 39713, 10, -4 },
{ 56547, 10, -4 },
{ 75002, 10, -4 },
{ 8872, 10, -4 },
{ 12956, 10, -4 },
{ 55977, 10, -4 },
{ 54785, 10, -4 },
{ 34785, 10, -4 },
{ 36125, 10, -4 },
{ 53445, 10, -4 },
{ 40371, 10, -4 },
{ 44785, 10, -4 },
{ 4471, 10, -3 },
{ 5471, 10, -3 },
{ 60945, 10, -4 },
{ 38476, 10, -4 },
{ 5872, 10, -3 },
{ 4971, 10, -3 },
{ 40701, 10, -4 },
{ 48772, 10, -4 },
{ 67416, 10, -4 },
{ 2961, 10, -3 },
{ 34534, 10, -4 },
{ 57333, 10, -4 },
{ 66718, 10, -4 },
{ 20791, 10, -4 },
{ 46005, 10, -4 },
{ 24726, 10, -4 },
{ 18621, 10, -4 },
{ 53445, 10, -4 },
{ 36125, 10, -4 },
{ 41666, 10, -4 },
{ 53445, 10, -4 },
{ 36125, 10, -4 },
{ 3885, 10, -3 },
{ 44785, 10, -4 },
{ 64788, 10, -4 },
{ 83994, 10, -4 },
{ 62105, 10, -4 },
{ 27464, 10, -4 },
{ 36125, 10, -4 },
{ 53445, 10, -4 },
{ 5925, 10, -4 },
{ 36125, 10, -4 },
{ 53445, 10, -4 },
{ 44785, 10, -4 },
{ 44785, 10, -4 },
{ 38549, 10, -4 },
{ 60296, 10, -4 },
{ 53331, 10, -4 },
{ 66531, 10, -4 },
{ 64811, 10, -4 },
{ 34189, 10, -4 },
{ 7297, 10, -3 },
{ 29577, 10, -4 },
{ 37194, 10, -4 },
{ 22021, 10, -4 },
{ 55566, 10, -4 },
{ 59551, 10, -4 },
{ 30019, 10, -4 },
{ 34004, 10, -4 },
{ 47252, 10, -4 },
{ 38976, 10, -4 },
{ 3608, 10, -3 },
{ 51325, 10, -4 },
{ 4734, 10, -3 },
{ 42231, 10, -4 },
{ 38245, 10, -4 },
{ 32673, 10, -4 },
{ 38315, 10, -4 },
{ 45027, 10, -4 },
{ 61275, 10, -4 },
{ 69897, 10, -4 },
{ 683, 10, -2 },
{ 86706, 10, -4 },
{ 8957, 10, -3 },
{ 81283, 10, -4 },
{ 65206, 10, -4 },
{ 67475, 10, -4 },
{ 59006, 10, -4 },
{ 30564, 10, -4 },
{ 22095, 10, -4 },
{ 24364, 10, -4 },
{ 30755, 10, -4 },
{ 58815, 10, -4 },
{ 0, 10, 0 },
{ 4097, 10, -4 },
{ 11849, 10, -4 },
{ 30755, 10, -4 },
{ 58815, 10, -4 },
{ 36125, 10, -4 }
},
y {
{ 512, 10, -2 },
{ 129049, 10, -4 },
{ 117381, 10, -4 },
{ 126268, 10, -4 },
{ 14586, 10, -3 },
{ 163864, 10, -4 },
{ 182089, 10, -4 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ 62, 10, -2 },
{ 62, 10, -2 },
{ 174574, 10, -4 },
{ 612, 10, -2 },
{ 165564, 10, -4 },
{ 165564, 10, -4 },
{ 157746, 10, -4 },
{ 157746, 10, -4 },
{ 147996, 10, -4 },
{ 143658, 10, -4 },
{ 147996, 10, -4 },
{ 133284, 10, -4 },
{ 142262, 10, -4 },
{ 161942, 10, -4 },
{ 14037, 10, -3 },
{ 12735, 10, -3 },
{ 131869, 10, -4 },
{ 157651, 10, -4 },
{ 182836, 10, -4 },
{ 140409, 10, -4 },
{ 148086, 10, -4 },
{ 662, 10, -2 },
{ 662, 10, -2 },
{ 191846, 10, -4 },
{ 762, 10, -2 },
{ 762, 10, -2 },
{ 119087, 10, -4 },
{ 412, 10, -2 },
{ 111716, 10, -4 },
{ 130641, 10, -4 },
{ 812, 10, -2 },
{ 812, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 136305, 10, -4 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 166258, 10, -4 },
{ 168254, 10, -4 },
{ 171609, 10, -4 },
{ 155056, 10, -4 },
{ 162593, 10, -4 },
{ 175037, 10, -4 },
{ 145017, 10, -4 },
{ 168142, 10, -4 },
{ 134769, 10, -4 },
{ 13483, 10, -3 },
{ 60374, 10, -4 },
{ 67277, 10, -4 },
{ 67277, 10, -4 },
{ 60374, 10, -4 },
{ 194536, 10, -4 },
{ 197432, 10, -4 },
{ 189156, 10, -4 },
{ 82026, 10, -4 },
{ 75123, 10, -4 },
{ 75123, 10, -4 },
{ 82026, 10, -4 },
{ 119621, 10, -4 },
{ 11291, 10, -3 },
{ 118552, 10, -4 },
{ 106607, 10, -4 },
{ 108203, 10, -4 },
{ 116825, 10, -4 },
{ 125066, 10, -4 },
{ 133353, 10, -4 },
{ 136217, 10, -4 },
{ 75831, 10, -4 },
{ 843, 10, -2 },
{ 86569, 10, -4 },
{ 86569, 10, -4 },
{ 843, 10, -2 },
{ 75831, 10, -4 },
{ 393, 10, -2 },
{ 393, 10, -2 },
{ 138132, 10, -4 },
{ 13038, 10, -3 },
{ 134477, 10, -4 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
17,
17,
18,
18,
19,
20,
21,
22,
23,
24,
25,
27,
29,
37,
37,
42,
43,
45,
46
},
aid2 {
12,
20,
23,
19,
22,
21,
24,
25,
26,
27,
29,
26,
30,
30,
42,
43,
45,
46,
47,
47
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 111, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07F3C004000000000000000000000000000000000003060
00000608000000014000001E04104800000C2CC1D806320F82C006028802A1D21872C208102420
000888994E88C80D273284B51E84712225D6158AB98798F8FF8EB0000108001840006000021000
308000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-(dipropylsulfamoyl)benzoic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl
]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-(dipropylsulfamoyl)benzoic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl
]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-(dipropylsulfamoyl)benzoic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-
benzo[a]heptalen-7-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-(dipropylsulfamoyl)benzoic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl
]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-(dipropylsulfamoyl)benzoic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]hep
talen-7-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-(dipropylsulfamoyl)benzoic
acid;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-y
l]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H25NO6.C13H19NO4S/c1-12(24)23-16-8-6-13-10-19(
27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;1-3-9-14(10-4-2)19
(17,18)12-7-5-11(6-8-12)13(15)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);5-8H,3-4,9-
10H2,1-2H3,(H,15,16)/t16-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WFUGJIWKCBYGJL-NTISSMGPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "684.27166678"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H44N2O10S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "684.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC(=O)NC1CCC2=CC(=C(
C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC(=O)N[C@H]1CCC2=CC
(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 166, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "684.27166678"
}
},
count {
heavy-atom 48,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 2
}
}
}