PC-Compounds ::= {
{
id {
id cid 70678853
},
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
},
element {
cl,
cl,
cl,
cl,
o,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29
},
aid2 {
26,
27,
60,
61,
58,
59,
12,
18,
44,
13,
19,
45,
10,
12,
20,
30,
11,
13,
21,
31,
14,
22,
15,
23,
32,
33,
34,
35,
16,
24,
17,
25,
18,
36,
37,
19,
38,
39,
40,
41,
42,
43,
46,
47,
48,
49,
50,
51,
26,
52,
27,
53,
28,
54,
29,
55,
28,
29,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 10,
top 20,
bottom 12,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 11,
top 21,
bottom 13,
below 31,
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
},
conformers {
{
x {
{ 85045, 10, -4 },
{ 85045, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 110712, 10, -4 },
{ 36497, 10, -4 },
{ 36497, 10, -4 },
{ 50586, 10, -4 },
{ 50586, 10, -4 },
{ 58404, 10, -4 },
{ 58404, 10, -4 },
{ 40836, 10, -4 },
{ 40836, 10, -4 },
{ 58404, 10, -4 },
{ 58404, 10, -4 },
{ 50586, 10, -4 },
{ 50586, 10, -4 },
{ 40836, 10, -4 },
{ 40836, 10, -4 },
{ 52811, 10, -4 },
{ 52811, 10, -4 },
{ 67343, 10, -4 },
{ 67343, 10, -4 },
{ 67343, 10, -4 },
{ 67343, 10, -4 },
{ 76404, 10, -4 },
{ 76404, 10, -4 },
{ 76404, 10, -4 },
{ 76404, 10, -4 },
{ 46201, 10, -4 },
{ 56438, 10, -4 },
{ 40836, 10, -4 },
{ 34792, 10, -4 },
{ 40836, 10, -4 },
{ 34792, 10, -4 },
{ 47895, 10, -4 },
{ 55433, 10, -4 },
{ 47895, 10, -4 },
{ 55433, 10, -4 },
{ 34792, 10, -4 },
{ 40836, 10, -4 },
{ 34792, 10, -4 },
{ 40836, 10, -4 },
{ 30297, 10, -4 },
{ 30297, 10, -4 },
{ 58855, 10, -4 },
{ 5419, 10, -3 },
{ 46766, 10, -4 },
{ 58855, 10, -4 },
{ 5419, 10, -3 },
{ 46766, 10, -4 },
{ 67272, 10, -4 },
{ 67272, 10, -4 },
{ 67272, 10, -4 },
{ 67272, 10, -4 },
{ 81761, 10, -4 },
{ 81761, 10, -4 },
{ 116081, 10, -4 },
{ 105342, 10, -4 },
{ 1, 10, 0 },
{ 1, 10, 0 }
},
y {
{ 27062, 10, -4 },
{ 91209, 10, -4 },
{ 64147, 10, -4 },
{ 38775, 10, -4 },
{ 51461, 10, -4 },
{ 16821, 10, -4 },
{ 80968, 10, -4 },
{ 28056, 10, -4 },
{ 92203, 10, -4 },
{ 21821, 10, -4 },
{ 85968, 10, -4 },
{ 25831, 10, -4 },
{ 89978, 10, -4 },
{ 11821, 10, -4 },
{ 75968, 10, -4 },
{ 5586, 10, -4 },
{ 69733, 10, -4 },
{ 7811, 10, -4 },
{ 71958, 10, -4 },
{ 37805, 10, -4 },
{ 101952, 10, -4 },
{ 27168, 10, -4 },
{ 91314, 10, -4 },
{ 6474, 10, -4 },
{ 70621, 10, -4 },
{ 22029, 10, -4 },
{ 86176, 10, -4 },
{ 11613, 10, -4 },
{ 7576, 10, -3 },
{ 3244, 10, -3 },
{ 9425, 10, -3 },
{ 32031, 10, -4 },
{ 2721, 10, -3 },
{ 96178, 10, -4 },
{ 91357, 10, -4 },
{ 0, 10, 0 },
{ 172, 10, -3 },
{ 64147, 10, -4 },
{ 65867, 10, -4 },
{ 6432, 10, -4 },
{ 1611, 10, -4 },
{ 70579, 10, -4 },
{ 65758, 10, -4 },
{ 16821, 10, -4 },
{ 80968, 10, -4 },
{ 36426, 10, -4 },
{ 4385, 10, -3 },
{ 39185, 10, -4 },
{ 100572, 10, -4 },
{ 107997, 10, -4 },
{ 103332, 10, -4 },
{ 33367, 10, -4 },
{ 97514, 10, -4 },
{ 275, 10, -4 },
{ 64422, 10, -4 },
{ 8492, 10, -4 },
{ 72639, 10, -4 },
{ 54561, 10, -4 },
{ 54561, 10, -4 },
{ 64147, 10, -4 },
{ 38775, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
10,
11,
11,
14,
15,
22,
23,
24,
25,
26,
27
},
aid2 {
20,
21,
14,
22,
15,
23,
24,
25,
26,
27,
28,
29,
28,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 172, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 "2021.10.14"
},
value binary '00000371F07B20000700000000000000000000000000000000003060
0000058B000000014000001C02100800000D02C11824320082C000008002204200000200002005
000888800802880820228193118420002090008888071080C00E84000020001000000800004000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
;hydrate;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
;hydrate;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H
-3-benzazepine;hydrate;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
;hydrate;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5R)-7-chloranyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazep
ine;hydrate;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
;hydrate;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/2C11H14ClN.2ClH.H2O/c2*1-8-7-13-5-4-9-2-3-10(12)6
-11(8)9;;;/h2*2-3,6,8,13H,4-5,7H2,1H3;2*1H;1H2/t2*8-;;;/m00.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WRZCAWKMTLRWPR-VSODYHHCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "482.123924"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H32Cl4N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "482.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CNCCC2=C1C=C(C=C2)Cl.CC1CNCCC2=C1C=C(C=C2)Cl.O.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1CNCCC2=C1C=C(C=C2)Cl.C[C@H]1CNCCC2=C1C=C(C=C2)Cl.O.
Cl.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 251, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "480.126874"
}
},
count {
heavy-atom 29,
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 5,
tautomers -1
}
}
}