PC-Compounds ::= {
{
id {
id cid 51358994
},
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
},
element {
s,
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,
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,
2,
2,
3,
3,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
40,
41,
42,
42,
43,
43,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47
},
aid2 {
4,
5,
8,
20,
6,
7,
9,
21,
17,
26,
10,
14,
13,
15,
11,
12,
48,
13,
49,
50,
15,
17,
18,
51,
16,
19,
52,
53,
54,
17,
55,
56,
22,
23,
24,
25,
29,
30,
32,
33,
27,
57,
28,
58,
34,
59,
35,
60,
37,
61,
62,
31,
63,
31,
64,
38,
65,
39,
66,
40,
42,
67,
43,
68,
36,
69,
36,
70,
71,
72,
73,
74,
41,
75,
41,
76,
45,
77,
78,
46,
44,
79,
44,
80,
47,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
order {
double,
double,
single,
single,
double,
double,
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,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 12,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 11,
bottom 18,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 16,
bottom 19,
below 52,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 89942, 10, -4 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 84909, 10, -4 },
{ 94976, 10, -4 },
{ 54641, 10, -4 },
{ 81301, 10, -4 },
{ 63301, 10, -4 },
{ 72241, 10, -4 },
{ 63301, 10, -4 },
{ 81301, 10, -4 },
{ 45981, 10, -4 },
{ 72241, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 89942, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 98583, 10, -4 },
{ 89904, 10, -4 },
{ 98622, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 98545, 10, -4 },
{ 107263, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 107224, 10, -4 },
{ 107263, 10, -4 },
{ 98545, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 115865, 10, -4 },
{ 54641, 10, -4 },
{ 115904, 10, -4 },
{ 107186, 10, -4 },
{ 115865, 10, -4 },
{ 115826, 10, -4 },
{ 54641, 10, -4 },
{ 124506, 10, -4 },
{ 63236, 10, -4 },
{ 68195, 10, -4 },
{ 76177, 10, -4 },
{ 86677, 10, -4 },
{ 45981, 10, -4 },
{ 76177, 10, -4 },
{ 68195, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 84522, 10, -4 },
{ 98646, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 98521, 10, -4 },
{ 112644, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 107287, 10, -4 },
{ 93163, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 121967, 10, -4 },
{ 118008, 10, -4 },
{ 121285, 10, -4 },
{ 107162, 10, -4 },
{ 109627, 10, -4 },
{ 115803, 10, -4 },
{ 122026, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 127627, 10, -4 },
{ 129863, 10, -4 },
{ 121385, 10, -4 }
},
y {
{ -75, 10, -2 },
{ 22742, 10, -4 },
{ 325, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ 31382, 10, -4 },
{ 14101, 10, -4 },
{ 25, 10, -2 },
{ 17708, 10, -4 },
{ 75, 10, -2 },
{ 2153, 10, -4 },
{ 175, 10, -2 },
{ 7292, 10, -4 },
{ 75, 10, -2 },
{ 22847, 10, -4 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 2258, 10, -4 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ 27775, 10, -4 },
{ -7741, 10, -4 },
{ 7225, 10, -4 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ -12775, 10, -4 },
{ 2192, 10, -4 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -7808, 10, -4 },
{ 22808, 10, -4 },
{ 37775, 10, -4 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -12841, 10, -4 },
{ -375, 10, -2 },
{ 27842, 10, -4 },
{ 42808, 10, -4 },
{ 37842, 10, -4 },
{ -22842, 10, -4 },
{ -475, 10, -2 },
{ 42875, 10, -4 },
{ -1, 10, -1 },
{ -2544, 10, -4 },
{ -2637, 10, -4 },
{ 10381, 10, -4 },
{ 13, 10, -2 },
{ 27637, 10, -4 },
{ 27544, 10, -4 },
{ 23326, 10, -4 },
{ 16423, 10, -4 },
{ -10821, 10, -4 },
{ 13425, 10, -4 },
{ -106, 10, -2 },
{ 137, 10, -2 },
{ 38577, 10, -4 },
{ 31674, 10, -4 },
{ -18975, 10, -4 },
{ 5271, 10, -4 },
{ -194, 10, -2 },
{ -194, 10, -2 },
{ 16608, 10, -4 },
{ 40854, 10, -4 },
{ -187, 10, -2 },
{ 56, 10, -2 },
{ -106, 10, -2 },
{ 475, 10, -2 },
{ 537, 10, -2 },
{ 475, 10, -2 },
{ -356, 10, -2 },
{ -356, 10, -2 },
{ -13942, 10, -4 },
{ -7024, 10, -4 },
{ 24762, 10, -4 },
{ 49008, 10, -4 },
{ -22818, 10, -4 },
{ -29041, 10, -4 },
{ -22865, 10, -4 },
{ -475, 10, -2 },
{ -537, 10, -2 },
{ -475, 10, -2 },
{ 37518, 10, -4 },
{ 45996, 10, -4 },
{ 48232, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
13,
14,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
27,
28,
29,
30,
32,
33,
34,
35,
38,
39,
42,
43
},
aid2 {
48,
18,
19,
22,
23,
24,
25,
29,
30,
32,
33,
27,
28,
34,
35,
31,
31,
38,
39,
42,
43,
36,
36,
41,
41,
44,
44
}
}
}
}
}
},
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 { 127, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 9
},
{
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 '00000371F07F38006000000000000000000000000000000000003C60
C1820000000000815400001E04004000000C2CE1D806320182000402800220420070C208102020
0008881808048808202280D11186200866800088880790C0E00E5000000000000000A000000000
000000000000000000'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 "(2S,7S,8aS)-4-ethoxy-7-(4-ethylphenyl)-2-phenyl-1,6-bis(p-
tolylsulfonyl)-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine"
},
{
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 "(2S,7S,8aS)-4-ethoxy-7-(4-ethylphenyl)-1,6-bis-(4-methylph
enyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine"
},
{
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 "(2S,7S,8aS)-4-ethoxy-7-(4-ethy
lphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahyd
ro-1,6-naphthyridine"
},
{
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 "(2S,7S,8aS)-4-ethoxy-7-(4-ethylphenyl)-1,6-bis-(4-methylph
enyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine"
},
{
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 "(2S,7S,8aS)-4-ethoxy-7-(4-ethylphenyl)-1,6-bis-(4-methylph
enyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine"
},
{
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 "(2S,7S,8aS)-4-ethoxy-7-(4-ethylphenyl)-2-phenyl-1,6-ditosy
l-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C38H42N2O5S2/c1-5-29-16-18-31(19-17-29)35-24-37-3
4(26-39(35)46(41,42)32-20-12-27(3)13-21-32)38(45-6-2)25-36(30-10-8-7-9-11-30)4
0(37)47(43,44)33-22-14-28(4)15-23-33/h7-23,35-37H,5-6,24-26H2,1-4H3/t35-,36-,3
7-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QZFAGFDXGYDOFE-FSEITFBQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 68, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "670.25351479"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C38H42N2O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "670.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC=C(C=C1)C2CC3C(=C(CC(N3S(=O)(=O)C4=CC=C(C=C4)C)C5=C
C=CC=C5)OCC)CN2S(=O)(=O)C6=CC=C(C=C6)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC=C(C=C1)[C@@H]2C[C@H]3C(=C(C[C@H](N3S(=O)(=O)C4=CC=
C(C=C4)C)C5=CC=CC=C5)OCC)CN2S(=O)(=O)C6=CC=C(C=C6)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 101, 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 "670.25351479"
}
},
count {
heavy-atom 47,
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
}
}
}