PC-Compounds ::= {
{
id {
id cid 51359299
},
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
},
element {
cl,
s,
s,
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,
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,
3,
3,
4,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
37,
38,
38,
39,
39,
40,
41,
41,
42,
42,
43,
44,
44,
44,
45,
45,
45
},
aid2 {
34,
5,
6,
10,
22,
7,
8,
11,
23,
18,
36,
45,
12,
17,
15,
16,
13,
14,
46,
16,
18,
47,
15,
48,
49,
20,
50,
51,
52,
19,
21,
53,
19,
54,
55,
24,
25,
26,
27,
28,
29,
32,
33,
30,
56,
31,
57,
34,
58,
35,
59,
38,
60,
39,
61,
36,
62,
36,
63,
41,
64,
42,
65,
37,
37,
66,
67,
40,
68,
40,
69,
44,
43,
70,
43,
71,
72,
73,
74,
75,
76,
77,
78
},
order {
single,
double,
double,
single,
single,
double,
double,
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,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 10,
top 14,
bottom 13,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 16,
bottom 18,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 14,
bottom 20,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 10,
top 19,
bottom 21,
below 53,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 98602, 10, -4 },
{ 63301, 10, -4 },
{ 73301, 10, -4 },
{ 53301, 10, -4 },
{ 93569, 10, -4 },
{ 103636, 10, -4 },
{ 124525, 10, -4 },
{ 63301, 10, -4 },
{ 89962, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80901, 10, -4 },
{ 89962, 10, -4 },
{ 80901, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 98602, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 107243, 10, -4 },
{ 98564, 10, -4 },
{ 107282, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 107205, 10, -4 },
{ 115923, 10, -4 },
{ 115923, 10, -4 },
{ 107205, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 115884, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 124564, 10, -4 },
{ 115846, 10, -4 },
{ 124525, 10, -4 },
{ 63301, 10, -4 },
{ 124487, 10, -4 },
{ 71896, 10, -4 },
{ 71896, 10, -4 },
{ 76855, 10, -4 },
{ 84837, 10, -4 },
{ 89926, 10, -4 },
{ 84837, 10, -4 },
{ 76855, 10, -4 },
{ 54641, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 93183, 10, -4 },
{ 107306, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 107181, 10, -4 },
{ 121304, 10, -4 },
{ 115947, 10, -4 },
{ 101824, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 129945, 10, -4 },
{ 115822, 10, -4 },
{ 129883, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 118287, 10, -4 },
{ 124463, 10, -4 },
{ 130687, 10, -4 }
},
y {
{ 9846, 10, -4 },
{ -5154, 10, -4 },
{ 25087, 10, -4 },
{ 34846, 10, -4 },
{ -5154, 10, -4 },
{ -5154, 10, -4 },
{ 33728, 10, -4 },
{ 16446, 10, -4 },
{ -10496, 10, -4 },
{ 4846, 10, -4 },
{ 20054, 10, -4 },
{ 9846, 10, -4 },
{ 19846, 10, -4 },
{ 4499, 10, -4 },
{ 9638, 10, -4 },
{ 25193, 10, -4 },
{ 9846, 10, -4 },
{ 24846, 10, -4 },
{ 19846, 10, -4 },
{ 4604, 10, -4 },
{ 4846, 10, -4 },
{ -15154, 10, -4 },
{ 30121, 10, -4 },
{ -5395, 10, -4 },
{ 9571, 10, -4 },
{ 9846, 10, -4 },
{ -5154, 10, -4 },
{ -20154, 10, -4 },
{ -20154, 10, -4 },
{ -10429, 10, -4 },
{ 4538, 10, -4 },
{ 25154, 10, -4 },
{ 40121, 10, -4 },
{ 4846, 10, -4 },
{ -10154, 10, -4 },
{ -5462, 10, -4 },
{ -5154, 10, -4 },
{ -30154, 10, -4 },
{ -30154, 10, -4 },
{ -35154, 10, -4 },
{ 30188, 10, -4 },
{ 45154, 10, -4 },
{ 40188, 10, -4 },
{ -45154, 10, -4 },
{ -20496, 10, -4 },
{ 1346, 10, -4 },
{ 28346, 10, -4 },
{ -199, 10, -4 },
{ -291, 10, -4 },
{ 3438, 10, -4 },
{ 29983, 10, -4 },
{ 2989, 10, -3 },
{ 3646, 10, -4 },
{ 25672, 10, -4 },
{ 18769, 10, -4 },
{ -8475, 10, -4 },
{ 15771, 10, -4 },
{ 16046, 10, -4 },
{ -8254, 10, -4 },
{ -17054, 10, -4 },
{ -17054, 10, -4 },
{ -16629, 10, -4 },
{ 7617, 10, -4 },
{ 18954, 10, -4 },
{ 432, 10, -2 },
{ -16354, 10, -4 },
{ -8254, 10, -4 },
{ -33254, 10, -4 },
{ -33254, 10, -4 },
{ 27108, 10, -4 },
{ 51354, 10, -4 },
{ 43308, 10, -4 },
{ -45154, 10, -4 },
{ -51354, 10, -4 },
{ -45154, 10, -4 },
{ -20472, 10, -4 },
{ -26696, 10, -4 },
{ -20519, 10, -4 }
},
style {
annotation {
wedge-up,
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 {
12,
13,
15,
17,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
38,
39,
41,
42
},
aid2 {
46,
47,
20,
21,
24,
25,
26,
27,
28,
29,
32,
33,
30,
31,
34,
35,
38,
39,
36,
36,
41,
42,
37,
37,
40,
40,
43,
43
}
}
}
}
}
},
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 { 123, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371F07F38006400000000000000000000000000000000003C78
C1820000000000B15400001E06004000000D2EC1D8263207820004028802A0520070C208102025
000888190E0E880C263A85F31B84302864C01188A80798D9E39E30000020000000006000004000
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,4aR,7S,8aS)-6-(benzenesulfonyl)-2-(3-chlorophenyl)-7-(
4-methoxyphenyl)-1-(p-tolylsulfonyl)-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyrid
in-4-one"
},
{
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,4aR,7S,8aS)-6-(benzenesulfonyl)-2-(3-chlorophenyl)-7-(
4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-nap
hthyridin-4-one"
},
{
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,4aR,7S,8aS)-
6-(benzenesulfonyl)-2-(3-chlorophenyl)-7-(4-methoxyphenyl)-1-(4-methylphenyl)s
ulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one"
},
{
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,4aR,7S,8aS)-6-(benzenesulfonyl)-2-(3-chlorophenyl)-7-(
4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-nap
hthyridin-4-one"
},
{
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,4aR,7S,8aS)-2-(3-chlorophenyl)-7-(4-methoxyphenyl)-1-(
4-methylphenyl)sulfonyl-6-(phenylsulfonyl)-3,4a,5,7,8,8a-hexahydro-2H-1,6-naph
thyridin-4-one"
},
{
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,4aR,7S,8aS)-6-besyl-2-(3-chlorophenyl)-7-(4-methoxyphe
nyl)-1-tosyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C34H33ClN2O6S2/c1-23-11-17-29(18-12-23)45(41,42)3
7-32(25-7-6-8-26(35)19-25)21-34(38)30-22-36(44(39,40)28-9-4-3-5-10-28)31(20-33
(30)37)24-13-15-27(43-2)16-14-24/h3-19,30-33H,20-22H2,1-2H3/t30-,31+,32+,33+/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PTFUANNVOBDOTK-GJBCSVNNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 56, 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 "664.1468568"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H33ClN2O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "665.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N2C3CC(N(CC3C(=O)CC2C4=CC(=CC=C4)Cl
)S(=O)(=O)C5=CC=CC=C5)C6=CC=C(C=C6)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]3C[C@H](N(C[C@H]3C(=O)C[C@H]
2C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5)C6=CC=C(C=C6)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 { 118, 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 "664.1468568"
}
},
count {
heavy-atom 45,
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
}
}
}