PC-Compounds ::= {
{
id {
id cid 51358972
},
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
},
element {
cl,
s,
o,
o,
o,
o,
o,
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,
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,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35
},
aid2 {
23,
4,
5,
8,
19,
14,
25,
18,
22,
11,
12,
10,
11,
14,
36,
12,
13,
37,
15,
38,
39,
40,
16,
18,
17,
20,
21,
17,
22,
41,
23,
28,
29,
26,
42,
27,
43,
24,
24,
44,
31,
45,
46,
30,
47,
30,
48,
32,
49,
33,
50,
51,
52,
53,
54,
34,
55,
34,
56,
35,
57,
58,
59
},
order {
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 14,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 13,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 15,
bottom 9,
below 38,
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
},
conformers {
{
x {
{ 10274, 10, -3 },
{ 6, 10, 0 },
{ 93958, 10, -4 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ 85081, 10, -4 },
{ 120321, 10, -4 },
{ 7, 10, 0 },
{ 85298, 10, -4 },
{ 85298, 10, -4 },
{ 75836, 10, -4 },
{ 75836, 10, -4 },
{ 93958, 10, -4 },
{ 93958, 10, -4 },
{ 7273, 10, -3 },
{ 102619, 10, -4 },
{ 102619, 10, -4 },
{ 93798, 10, -4 },
{ 5, 10, 0 },
{ 79408, 10, -4 },
{ 62944, 10, -4 },
{ 111719, 10, -4 },
{ 102778, 10, -4 },
{ 111799, 10, -4 },
{ 102619, 10, -4 },
{ 76301, 10, -4 },
{ 59838, 10, -4 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 66516, 10, -4 },
{ 102619, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 84399, 10, -4 },
{ 84399, 10, -4 },
{ 69711, 10, -4 },
{ 78346, 10, -4 },
{ 70462, 10, -4 },
{ 107988, 10, -4 },
{ 85475, 10, -4 },
{ 58804, 10, -4 },
{ 11718, 10, -3 },
{ 108725, 10, -4 },
{ 104739, 10, -4 },
{ 80442, 10, -4 },
{ 53771, 10, -4 },
{ 481, 10, -2 },
{ 481, 10, -2 },
{ 6459, 10, -3 },
{ 96419, 10, -4 },
{ 102619, 10, -4 },
{ 108819, 10, -4 },
{ 319, 10, -2 },
{ 319, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 36128, 10, -4 },
{ 435, 10, -4 },
{ -19565, 10, -4 },
{ 10435, 10, -4 },
{ -9565, 10, -4 },
{ 2575, 10, -3 },
{ 5404, 10, -4 },
{ 435, 10, -4 },
{ -4565, 10, -4 },
{ 5435, 10, -4 },
{ -7612, 10, -4 },
{ 8483, 10, -4 },
{ 10435, 10, -4 },
{ -9565, 10, -4 },
{ -17117, 10, -4 },
{ 5435, 10, -4 },
{ -4565, 10, -4 },
{ 2085, 10, -3 },
{ 435, 10, -4 },
{ -2456, 10, -3 },
{ -1918, 10, -3 },
{ 10504, 10, -4 },
{ 26128, 10, -4 },
{ 2092, 10, -3 },
{ -24565, 10, -4 },
{ -34066, 10, -4 },
{ -28685, 10, -4 },
{ 9095, 10, -4 },
{ -8225, 10, -4 },
{ -36128, 10, -4 },
{ -34565, 10, -4 },
{ 9095, 10, -4 },
{ -8225, 10, -4 },
{ 435, 10, -4 },
{ 435, 10, -4 },
{ -13017, 10, -4 },
{ 13888, 10, -4 },
{ -8574, 10, -4 },
{ 14152, 10, -4 },
{ 11575, 10, -4 },
{ -7665, 10, -4 },
{ -23282, 10, -4 },
{ -14565, 10, -4 },
{ 23999, 10, -4 },
{ -25641, 10, -4 },
{ -18739, 10, -4 },
{ -3868, 10, -3 },
{ -29963, 10, -4 },
{ 14465, 10, -4 },
{ -13594, 10, -4 },
{ -42021, 10, -4 },
{ -34565, 10, -4 },
{ -40765, 10, -4 },
{ -34565, 10, -4 },
{ 14465, 10, -4 },
{ -13594, 10, -4 },
{ 6635, 10, -4 },
{ 435, 10, -4 },
{ -5765, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
15,
15,
19,
19,
20,
21,
26,
27,
28,
29,
32,
33
},
aid2 {
36,
37,
15,
20,
21,
28,
29,
26,
27,
30,
30,
32,
33,
34,
34
}
}
}
}
}
},
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 { 109, 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 "2021.05.07"
},
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 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 5
},
{
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 '00000371E07A38004400000000000000000000000001600000003060
81000000000040814000001E06004000000D2EE1D8063201820004028802A0520070C208102020
000888190806C8482032819111862008668000888987BCCDE09E90000000000000002000000000
000000000000000000'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 "(3R,3aR,9bR)-8-chloro-4-ethoxy-3-phenyl-2-(p-tolylsulfonyl
)-1,3,3a,9b-tetrahydrobenzo[e]isoindole-6,9-dione"
},
{
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 "(3R,3aR,9bR)-8-chloro-4-ethoxy-2-(4-methylphenyl)sulfonyl-
3-phenyl-1,3,3a,9b-tetrahydrobenzo[e]isoindole-6,9-dione"
},
{
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 "(3R,3aR,9bR)-8-chloro-4
-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,3a,9b-tetrahydro
benzo[e]isoindole-6,9-dione"
},
{
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 "(3R,3aR,9bR)-8-chloro-4-ethoxy-2-(4-methylphenyl)sulfonyl-
3-phenyl-1,3,3a,9b-tetrahydrobenzo[e]isoindole-6,9-dione"
},
{
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 "(3R,3aR,9bR)-8-chloranyl-4-ethoxy-2-(4-methylphenyl)sulfon
yl-3-phenyl-1,3,3a,9b-tetrahydrobenzo[e]isoindole-6,9-dione"
},
{
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 "(3R,3aR,9bR)-8-chloro-4-ethoxy-3-phenyl-2-tosyl-1,3,3a,9b-
tetrahydrobenz[e]isoindole-6,9-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H24ClNO5S/c1-3-34-23-13-19-22(30)14-21(28)27(3
1)24(19)20-15-29(26(25(20)23)17-7-5-4-6-8-17)35(32,33)18-11-9-16(2)10-12-18/h4
-14,20,25-26H,3,15H2,1-2H3/t20-,25-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IMFGBVLBRSPBOJ-XZZVZQAVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "509.1063717"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H24ClNO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC2=C(C3C1C(N(C3)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5
)C(=O)C(=CC2=O)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC2=C([C@H]3[C@@H]1[C@@H](N(C3)S(=O)(=O)C4=CC=C(C=C4
)C)C5=CC=CC=C5)C(=O)C(=CC2=O)Cl"
},
{
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 { 891, 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 "509.1063717"
}
},
count {
heavy-atom 35,
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
}
}
}