PC-Compounds ::= {
{
id {
id cid 60158113
},
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
},
element {
s,
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,
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,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27
},
aid2 {
24,
25,
15,
26,
12,
15,
20,
11,
12,
19,
20,
21,
22,
9,
10,
11,
15,
12,
14,
28,
13,
29,
30,
17,
16,
31,
32,
20,
33,
34,
18,
35,
36,
18,
37,
38,
39,
23,
40,
41,
24,
42,
43,
25,
44,
45,
27,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 10,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 14,
below 28,
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
},
conformers {
{
x {
{ 7334, 10, -3 },
{ 33146, 10, -4 },
{ 67204, 10, -4 },
{ 46788, 10, -4 },
{ 70877, 10, -4 },
{ 51408, 10, -4 },
{ 67221, 10, -4 },
{ 41881, 10, -4 },
{ 51328, 10, -4 },
{ 34032, 10, -4 },
{ 41931, 10, -4 },
{ 57204, 10, -4 },
{ 24294, 10, -4 },
{ 54387, 10, -4 },
{ 41831, 10, -4 },
{ 2, 10, 0 },
{ 34144, 10, -4 },
{ 24384, 10, -4 },
{ 54562, 10, -4 },
{ 64162, 10, -4 },
{ 60506, 10, -4 },
{ 76996, 10, -4 },
{ 64358, 10, -4 },
{ 63565, 10, -4 },
{ 80055, 10, -4 },
{ 33096, 10, -4 },
{ 67512, 10, -4 },
{ 46932, 10, -4 },
{ 3886, 10, -3 },
{ 31314, 10, -4 },
{ 24263, 10, -4 },
{ 18242, 10, -4 },
{ 54151, 10, -4 },
{ 48245, 10, -4 },
{ 15133, 10, -4 },
{ 15172, 10, -4 },
{ 35554, 10, -4 },
{ 18346, 10, -4 },
{ 24415, 10, -4 },
{ 48429, 10, -4 },
{ 54388, 10, -4 },
{ 55022, 10, -4 },
{ 56704, 10, -4 },
{ 77232, 10, -4 },
{ 83138, 10, -4 },
{ 68475, 10, -4 },
{ 63328, 10, -4 },
{ 57422, 10, -4 },
{ 85539, 10, -4 },
{ 83856, 10, -4 },
{ 39296, 10, -4 },
{ 33066, 10, -4 },
{ 26896, 10, -4 },
{ 63394, 10, -4 },
{ 73585, 10, -4 }
},
y {
{ 3864, 10, -3 },
{ 10309, 10, -4 },
{ -9521, 10, -4 },
{ 14037, 10, -4 },
{ 2669, 10, -4 },
{ -17648, 10, -4 },
{ 19599, 10, -4 },
{ -4648, 10, -4 },
{ -1553, 10, -4 },
{ 1548, 10, -4 },
{ -14648, 10, -4 },
{ -9571, 10, -4 },
{ -726, 10, -4 },
{ 7967, 10, -4 },
{ 5352, 10, -4 },
{ -9757, 10, -4 },
{ -20921, 10, -4 },
{ -18745, 10, -4 },
{ -27137, 10, -4 },
{ 10078, 10, -4 },
{ 27009, 10, -4 },
{ 2171, 10, -3 },
{ -2915, 10, -3 },
{ 36529, 10, -4 },
{ 3123, 10, -3 },
{ 20309, 10, -4 },
{ -3864, 10, -3 },
{ 2819, 10, -4 },
{ 5438, 10, -4 },
{ 7121, 10, -4 },
{ 5474, 10, -4 },
{ 624, 10, -4 },
{ 14163, 10, -4 },
{ 881, 10, -3 },
{ -5915, 10, -4 },
{ -13646, 10, -4 },
{ -26959, 10, -4 },
{ -20154, 10, -4 },
{ -24945, 10, -4 },
{ -28041, 10, -4 },
{ -33335, 10, -4 },
{ 29902, 10, -4 },
{ 2211, 10, -3 },
{ 15514, 10, -4 },
{ 20867, 10, -4 },
{ -24515, 10, -4 },
{ 42725, 10, -4 },
{ 37372, 10, -4 },
{ 28338, 10, -4 },
{ 36129, 10, -4 },
{ 2034, 10, -3 },
{ 26509, 10, -4 },
{ 20278, 10, -4 },
{ -43275, 10, -4 },
{ -39888, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
8,
9
},
aid2 {
15,
14
}
}
}
}
}
},
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 { 656, 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 5
},
{
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 6
},
{
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 '00000371E07B38004000000000000000000000000001600000002C00
00000400000000800000001E04000000000F08C5C006820803000408880025D258008000002002
1008080108000800001A00810004000006C600A80003BFDFE28F80000000000000000000000000
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 "methyl
(3S,3aR)-1-allyl-2-oxo-3-(2-oxo-2-thiomorpholino-ethyl)-4,5,6,7-tetrahydro-3H
-cyclohepta[b]pyrrole-3a-carboxylate"
},
{
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 "(3S,3aR)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-1-prop-
2-enyl-4,5,6,7-tetrahydro-3H-cyclohepta[b]pyrrole-3a-carboxylic acid methyl
ester"
},
{
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 "methyl
(3S,3aR)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-1-pro
p-2-enyl-4,5,6,7-tetrahydro-3H-cyclohepta[b]pyrrole-3a-carboxyla
te"
},
{
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 "methyl
(3S,3aR)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-1-prop-2-enyl-4,5,6,7-tetr
ahydro-3H-cyclohepta[b]pyrrole-3a-carboxylate"
},
{
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 "methyl
(3S,3aR)-2-oxidanylidene-3-(2-oxidanylidene-2-thiomorpholin-4-yl-ethyl)-1-pro
p-2-enyl-4,5,6,7-tetrahydro-3H-cyclohepta[b]pyrrole-3a-carboxylate"
},
{
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 "(3S,3aR)-1-allyl-2-keto-3-(2-keto-2-thiomorpholino-ethyl)-
4,5,6,7-tetrahydro-3H-cyclohepta[b]pyrrole-3a-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H28N2O4S/c1-3-9-22-16-7-5-4-6-8-20(16,19(25)26
-2)15(18(22)24)14-17(23)21-10-12-27-13-11-21/h3,7,15H,1,4-6,8-14H2,2H3/t15-,20
-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YNXKXWXNLSKNND-FOIQADDNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "392.17697855"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H28N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C12CCCCC=C1N(C(=O)C2CC(=O)N3CCSCC3)CC=C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)[C@@]12CCCCC=C1N(C(=O)[C@H]2CC(=O)N3CCSCC3)CC=C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 922, 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 "392.17697855"
}
},
count {
heavy-atom 27,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}