PC-Compounds ::= {
{
id {
id cid 16760008
},
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
},
element {
cl,
cl,
n,
n,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22
},
aid2 {
21,
23,
5,
11,
12,
6,
15,
16,
6,
7,
24,
8,
25,
9,
26,
27,
10,
28,
29,
10,
30,
31,
32,
33,
13,
34,
35,
14,
36,
37,
14,
38,
39,
40,
41,
17,
42,
43,
44,
45,
46,
18,
47,
48,
19,
20,
21,
49,
22,
50,
23,
23,
51
},
order {
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,
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,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 7,
bottom 6,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 5,
bottom 8,
below 25,
parity any,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97372, 10, -4 },
{ 81192, 10, -4 },
{ 94282, 10, -4 },
{ 84282, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 100472, 10, -4 },
{ 103036, 10, -4 },
{ 75528, 10, -4 },
{ 78092, 10, -4 },
{ 100347, 10, -4 },
{ 93634, 10, -4 },
{ 8493, 10, -3 },
{ 78218, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -2694, 10, -4 },
{ -22694, 10, -4 },
{ 7306, 10, -4 },
{ -2694, 10, -4 },
{ -2694, 10, -4 },
{ -7694, 10, -4 },
{ -7694, 10, -4 },
{ -17694, 10, -4 },
{ -17694, 10, -4 },
{ -22694, 10, -4 },
{ 13184, 10, -4 },
{ 13184, 10, -4 },
{ 22694, 10, -4 },
{ 22694, 10, -4 },
{ -7694, 10, -4 },
{ 7306, 10, -4 },
{ -2694, 10, -4 },
{ -7694, 10, -4 },
{ -2694, 10, -4 },
{ -17694, 10, -4 },
{ -7694, 10, -4 },
{ -22694, 10, -4 },
{ -17694, 10, -4 },
{ 406, 10, -4 },
{ -1494, 10, -4 },
{ -8771, 10, -4 },
{ -1868, 10, -4 },
{ -16618, 10, -4 },
{ -2352, 10, -3 },
{ -2352, 10, -3 },
{ -16618, 10, -4 },
{ -27444, 10, -4 },
{ -27444, 10, -4 },
{ 7814, 10, -4 },
{ 15705, 10, -4 },
{ 15705, 10, -4 },
{ 7814, 10, -4 },
{ 23983, 10, -4 },
{ 2886, 10, -3 },
{ 2886, 10, -3 },
{ 23983, 10, -4 },
{ -12444, 10, -4 },
{ -12444, 10, -4 },
{ 7306, 10, -4 },
{ 13506, 10, -4 },
{ 7306, 10, -4 },
{ 2055, 10, -4 },
{ 2055, 10, -4 },
{ 3506, 10, -4 },
{ -20794, 10, -4 },
{ -28894, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
18,
18,
19,
20,
21,
22
},
aid2 {
3,
4,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 359, 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 2
},
{
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 5
},
{
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 '00000371E07B00000600000000000000000000000001600000003060
00000000000000010000001C02000000000C2AC118243200830000008002204200000200002005
00088A400802880860228193119420002080008888071080800E04000020000000040800004000
000048000000000000'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 "(2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin
-1-yl-cyclohexanamine"
},
{
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 "(2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-(1-pyrroli
dinyl)-1-cyclohexanamine"
},
{
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 "(2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine"
},
{
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 "(2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin
-1-ylcyclohexan-1-amine"
},
{
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 "(2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin
-1-yl-cyclohexan-1-amine"
},
{
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 "2-(3,4-dichlorophenyl)ethyl-methyl-[(2S)-2-pyrrolidinocycl
ohexyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)
18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/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 "SRRUPDPTTGLICG-GGYWPGCISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "354.1629543"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H28Cl2N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "355.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCC1=CC(=C(C=C1)Cl)Cl)C2CCCCC2N3CCCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCC1=CC(=C(C=C1)Cl)Cl)C2CCCC[C@@H]2N3CCCC3"
},
{
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 { 65, 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 "354.1629543"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}