PC-Compounds ::= {
{
id {
id cid 42628521
},
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
},
element {
s,
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
27
},
aid2 {
14,
18,
9,
42,
12,
26,
27,
6,
7,
12,
13,
14,
28,
8,
29,
30,
9,
31,
32,
10,
33,
11,
34,
35,
12,
36,
37,
15,
38,
39,
40,
41,
16,
17,
19,
43,
20,
44,
22,
23,
21,
45,
21,
46,
47,
24,
48,
25,
49,
26,
50,
26,
51,
52,
53,
54
},
order {
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 13,
bottom 14,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 10,
bottom 8,
below 33,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 7264, 10, -3 },
{ 46473, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 72311, 10, -4 },
{ 74536, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 52066, 10, -4 },
{ 54292, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 68671, 10, -4 },
{ 73691, 10, -4 },
{ 78511, 10, -4 },
{ 80122, 10, -4 },
{ 78402, 10, -4 },
{ 74462, 10, -4 },
{ 59681, 10, -4 },
{ 52715, 10, -4 },
{ 48201, 10, -4 },
{ 4648, 10, -3 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 69148, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 }
},
y {
{ -15519, 10, -4 },
{ 40397, 10, -4 },
{ 7585, 10, -4 },
{ -35519, 10, -4 },
{ 9481, 10, -4 },
{ -519, 10, -4 },
{ 13819, 10, -4 },
{ 23569, 10, -4 },
{ 31387, 10, -4 },
{ 31387, 10, -4 },
{ 23569, 10, -4 },
{ 13819, 10, -4 },
{ -5519, 10, -4 },
{ -5519, 10, -4 },
{ -15519, 10, -4 },
{ -20519, 10, -4 },
{ -20519, 10, -4 },
{ -20519, 10, -4 },
{ -30519, 10, -4 },
{ -30519, 10, -4 },
{ -35519, 10, -4 },
{ -15519, 10, -4 },
{ -30519, 10, -4 },
{ -20519, 10, -4 },
{ -35519, 10, -4 },
{ -30519, 10, -4 },
{ -45519, 10, -4 },
{ -3619, 10, -4 },
{ 7775, 10, -4 },
{ 13819, 10, -4 },
{ 20879, 10, -4 },
{ 28416, 10, -4 },
{ 32081, 10, -4 },
{ 37432, 10, -4 },
{ 34077, 10, -4 },
{ 28416, 10, -4 },
{ 20879, 10, -4 },
{ -6596, 10, -4 },
{ 307, 10, -4 },
{ 307, 10, -4 },
{ -6596, 10, -4 },
{ 45519, 10, -4 },
{ -17419, 10, -4 },
{ -17419, 10, -4 },
{ -33619, 10, -4 },
{ -33619, 10, -4 },
{ -41719, 10, -4 },
{ -9319, 10, -4 },
{ -33619, 10, -4 },
{ -17419, 10, -4 },
{ -41719, 10, -4 },
{ -45519, 10, -4 },
{ -51719, 10, -4 },
{ -45519, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
9,
15,
15,
16,
17,
18,
18,
19,
20,
22,
23,
24,
25
},
aid2 {
14,
2,
16,
17,
19,
20,
22,
23,
21,
21,
24,
25,
26,
26
}
}
}
}
}
},
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 { 447, 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 4
},
{
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 1
},
{
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 '00000371E07A30004000000000000000000000000000000000003060
00000580000000014000001E04000800000C3CE5D806B207830006088802215210000208002028
100888190E08880C3632A4B11B84702026C611A8A807BAC8800E00800000000000000100000000
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 "(5S)-1-[(1S)-1-benzyl-2-(4-methoxyphenyl)sulfanyl-ethyl]-5
-hydroxy-azepan-2-one"
},
{
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 "(5S)-5-hydroxy-1-[(2S)-1-[(4-methoxyphenyl)thio]-3-phenylp
ropan-2-yl]-2-azepanone"
},
{
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 "(5S)-5-hydroxy-1-[(2S)-1-(4-methoxyphenyl)su
lfanyl-3-phenylpropan-2-yl]azepan-2-one"
},
{
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 "(5S)-5-hydroxy-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-pheny
lpropan-2-yl]azepan-2-one"
},
{
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 "(5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenyl-propan-2
-yl]-5-oxidanyl-azepan-2-one"
},
{
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 "(5S)-1-[(1S)-1-benzyl-2-[(4-methoxyphenyl)thio]ethyl]-5-hy
droxy-azepan-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H27NO3S/c1-26-20-8-10-21(11-9-20)27-16-18(15-1
7-5-3-2-4-6-17)23-14-13-19(24)7-12-22(23)25/h2-6,8-11,18-19,24H,7,12-16H2,1H3/
t18-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YVVASRCCLWSDIL-OALUTQOASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "385.17116490"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27NO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)SCC(CC2=CC=CC=C2)N3CCC(CCC3=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)SC[C@H](CC2=CC=CC=C2)N3CC[C@H](CCC3=O)O"
},
{
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 { 751, 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 "385.17116490"
}
},
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
}
}
}