PC-Compounds ::= {
{
id {
id cid 60188483
},
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
},
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,
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,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
19,
19,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
3,
4,
8,
21,
17,
48,
18,
20,
27,
33,
12,
14,
15,
16,
20,
18,
24,
47,
12,
13,
15,
34,
16,
35,
14,
17,
36,
18,
37,
38,
39,
19,
40,
41,
23,
42,
22,
43,
44,
45,
23,
25,
46,
26,
49,
50,
27,
28,
29,
51,
52,
30,
31,
53,
54,
55,
56,
32,
57,
32,
58,
59,
60,
61,
62
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 11,
bottom 16,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 17,
bottom 14,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 18,
bottom 13,
below 37,
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,
60,
61,
62
},
conformers {
{
x {
{ 62402, 10, -4 },
{ 92899, 10, -4 },
{ 70502, 10, -4 },
{ 54302, 10, -4 },
{ 80017, 10, -4 },
{ 5652, 10, -3 },
{ 49368, 10, -4 },
{ 68266, 10, -4 },
{ 60169, 10, -4 },
{ 9403, 10, -3 },
{ 7326, 10, -3 },
{ 65169, 10, -4 },
{ 81287, 10, -4 },
{ 78207, 10, -4 },
{ 70169, 10, -4 },
{ 57079, 10, -4 },
{ 90803, 10, -4 },
{ 84084, 10, -4 },
{ 46925, 10, -4 },
{ 5332, 10, -3 },
{ 56538, 10, -4 },
{ 43115, 10, -4 },
{ 39896, 10, -4 },
{ 99908, 10, -4 },
{ 36452, 10, -4 },
{ 109853, 10, -4 },
{ 39579, 10, -4 },
{ 26663, 10, -4 },
{ 115731, 10, -4 },
{ 32916, 10, -4 },
{ 2, 10, 0 },
{ 23127, 10, -4 },
{ 52495, 10, -4 },
{ 80143, 10, -4 },
{ 58299, 10, -4 },
{ 85665, 10, -4 },
{ 75394, 10, -4 },
{ 76234, 10, -4 },
{ 69521, 10, -4 },
{ 91655, 10, -4 },
{ 96998, 10, -4 },
{ 45078, 10, -4 },
{ 51516, 10, -4 },
{ 52903, 10, -4 },
{ 6156, 10, -3 },
{ 33836, 10, -4 },
{ 96551, 10, -4 },
{ 98798, 10, -4 },
{ 94335, 10, -4 },
{ 101616, 10, -4 },
{ 115425, 10, -4 },
{ 108144, 10, -4 },
{ 24724, 10, -4 },
{ 110715, 10, -4 },
{ 119375, 10, -4 },
{ 120747, 10, -4 },
{ 34855, 10, -4 },
{ 13931, 10, -4 },
{ 18996, 10, -4 },
{ 58384, 10, -4 },
{ 54434, 10, -4 },
{ 46606, 10, -4 }
},
y {
{ -2656, 10, -3 },
{ 3852, 10, -4 },
{ -32424, 10, -4 },
{ -20696, 10, -4 },
{ -35677, 10, -4 },
{ 23696, 10, -4 },
{ 31132, 10, -4 },
{ -1846, 10, -3 },
{ 6375, 10, -4 },
{ -25496, 10, -4 },
{ -3136, 10, -4 },
{ -9013, 10, -4 },
{ -8999, 10, -4 },
{ -18451, 10, -4 },
{ 6375, 10, -4 },
{ -3136, 10, -4 },
{ -5926, 10, -4 },
{ -26541, 10, -4 },
{ -5458, 10, -4 },
{ 14222, 10, -4 },
{ -3466, 10, -3 },
{ 12135, 10, -4 },
{ 2229, 10, -4 },
{ -33586, 10, -4 },
{ 19592, 10, -4 },
{ -32541, 10, -4 },
{ 29091, 10, -4 },
{ 17551, 10, -4 },
{ -40631, 10, -4 },
{ 36548, 10, -4 },
{ 25008, 10, -4 },
{ 34507, 10, -4 },
{ 40631, 10, -4 },
{ 1852, 10, -4 },
{ -14018, 10, -4 },
{ -13389, 10, -4 },
{ -23976, 10, -4 },
{ 7664, 10, -4 },
{ 12541, 10, -4 },
{ -12067, 10, -4 },
{ -6153, 10, -4 },
{ -11376, 10, -4 },
{ -31025, 10, -4 },
{ -39683, 10, -4 },
{ -38296, 10, -4 },
{ 916, 10, -4 },
{ -19832, 10, -4 },
{ 5758, 10, -4 },
{ -36304, 10, -4 },
{ -39546, 10, -4 },
{ -29823, 10, -4 },
{ -26581, 10, -4 },
{ 11662, 10, -4 },
{ -44275, 10, -4 },
{ -45647, 10, -4 },
{ -36987, 10, -4 },
{ 42437, 10, -4 },
{ 23743, 10, -4 },
{ 3913, 10, -3 },
{ 38692, 10, -4 },
{ 4652, 10, -3 },
{ 4257, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
12,
13,
14,
16,
19,
20,
22,
25,
25,
27,
28,
30,
31
},
aid2 {
16,
20,
34,
35,
17,
18,
19,
23,
22,
23,
27,
28,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 956, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E07B3800400000000000000000000000000162C000003040
00000000160040010000001E04104800000D2CE19806B20683C006028802255250708208002022
000888818E08C80C763284F53B94702026D61188A987BAD9A29E80000000000800000000000000
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 "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-me
thylsulfonyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2
-carboxamide"
},
{
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 "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-me
thylsulfonyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2
-carboxamide"
},
{
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 "(2R,3R,3aS,9bS)-
3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-methylsulfonyl-6-oxo-N-propyl-3
,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxa
mide"
},
{
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 "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-me
thylsulfonyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2
-carboxamide"
},
{
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 "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-me
thylsulfonyl-6-oxidanylidene-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]in
dolizine-2-carboxamide"
},
{
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 "(2R,3R,3aS,9bS)-6-keto-1-mesyl-7-(2-methoxyphenyl)-3-methy
lol-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H29N3O6S/c1-4-11-24-22(28)21-17(13-27)16-12-25
-18(20(16)26(21)33(3,30)31)10-9-15(23(25)29)14-7-5-6-8-19(14)32-2/h5-10,16-17,
20-21,27H,4,11-13H2,1-3H3,(H,24,28)/t16-,17-,20+,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WZSWKMGCOJRYRA-SGLNWRHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 8, 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 "475.17770683"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)C2N1S(=O)(=O)
C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)
[C@H]2N1S(=O)(=O)C)CO"
},
{
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 { 125, 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 "475.17770683"
}
},
count {
heavy-atom 33,
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
}
}
}