PC-Compounds ::= {
{
id {
id cid 11291199
},
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
},
element {
cl,
s,
o,
n,
n,
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,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
19,
11,
16,
20,
9,
10,
13,
20,
21,
43,
7,
9,
11,
24,
8,
12,
25,
10,
26,
27,
28,
29,
30,
31,
32,
33,
14,
15,
34,
35,
36,
17,
37,
18,
38,
20,
39,
40,
19,
41,
19,
42,
22,
23,
44,
45,
46,
47,
48,
49,
50
},
order {
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 9,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 8,
below 25,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 83082, 10, -4 },
{ 89282, 10, -4 },
{ 95482, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ 35, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -38, 10, -2 },
{ -19, 10, -2 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ -35, 10, -1 },
{ -412, 10, -2 },
{ -35, 10, -1 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 12, 10, -2 },
{ -38, 10, -2 },
{ 369, 10, -4 },
{ -19, 10, -2 },
{ -10369, 10, -4 },
{ -2, 10, 0 },
{ -262, 10, -2 },
{ -2, 10, 0 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
12,
12,
14,
15,
17,
18
},
aid2 {
11,
12,
14,
15,
17,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 372, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B20004400000000000000000000000000000000003C40
00000000000000010000001E06100000000D2AC5D824B20083C000088802215210000200002005
10088880080288082022A19310842000209600A888071080C00E84000000000000000800000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-piperidyl]methyl
sulfanyl]-N-isopropyl-acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-piperidinyl]meth
ylthio]-N-propan-2-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiper
idin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]meth
ylsulfanyl]-N-propan-2-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(3R,4S)-4-(4-chlorophenyl)-1-methyl-piperidin-3-yl]met
hylsulfanyl]-N-propan-2-yl-ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-piperidyl]methyl
thio]-N-isopropyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H27ClN2OS/c1-13(2)20-18(22)12-23-11-15-10-21(3
)9-8-17(15)14-4-6-16(19)7-5-14/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)/t15-,17-/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GPNABXAHBDYHFE-NVXWUHKLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 38, 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 "354.1532624"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H27ClN2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)NC(=O)CSCC1CN(CCC1C2=CC=C(C=C2)Cl)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)NC(=O)CSC[C@H]1CN(CC[C@@H]1C2=CC=C(C=C2)Cl)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 576, 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 "354.1532624"
}
},
count {
heavy-atom 23,
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
}
}
}