PC-Compounds ::= {
{
id {
id cid 16219952
},
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
},
element {
br,
cl,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
38,
14,
15,
36,
16,
37,
8,
11,
29,
7,
8,
12,
22,
9,
13,
23,
24,
10,
14,
11,
25,
26,
27,
28,
17,
18,
15,
30,
16,
16,
19,
31,
20,
32,
21,
33,
21,
34,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 12,
bottom 8,
below 22,
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
},
conformers {
{
x {
{ 25064, 10, -4 },
{ 3693, 10, -3 },
{ 54747, 10, -4 },
{ 54747, 10, -4 },
{ 62, 10, -2 },
{ 20288, 10, -4 },
{ 28106, 10, -4 },
{ 10539, 10, -4 },
{ 28106, 10, -4 },
{ 20288, 10, -4 },
{ 10539, 10, -4 },
{ 22513, 10, -4 },
{ 37046, 10, -4 },
{ 37046, 10, -4 },
{ 46106, 10, -4 },
{ 46106, 10, -4 },
{ 32069, 10, -4 },
{ 15183, 10, -4 },
{ 34294, 10, -4 },
{ 17408, 10, -4 },
{ 26964, 10, -4 },
{ 15904, 10, -4 },
{ 10539, 10, -4 },
{ 4494, 10, -4 },
{ 17598, 10, -4 },
{ 25136, 10, -4 },
{ 4494, 10, -4 },
{ 10539, 10, -4 },
{ 0, 10, 0 },
{ 36974, 10, -4 },
{ 36614, 10, -4 },
{ 9258, 10, -4 },
{ 40219, 10, -4 },
{ 12863, 10, -4 },
{ 28343, 10, -4 },
{ 54723, 10, -4 },
{ 60129, 10, -4 },
{ 35064, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 25236, 10, -4 },
{ 55824, 10, -4 },
{ 35341, 10, -4 },
{ 45582, 10, -4 },
{ 56817, 10, -4 },
{ 50582, 10, -4 },
{ 54592, 10, -4 },
{ 40582, 10, -4 },
{ 34348, 10, -4 },
{ 36573, 10, -4 },
{ 66567, 10, -4 },
{ 55929, 10, -4 },
{ 35236, 10, -4 },
{ 50791, 10, -4 },
{ 40374, 10, -4 },
{ 69514, 10, -4 },
{ 73368, 10, -4 },
{ 79264, 10, -4 },
{ 83118, 10, -4 },
{ 86065, 10, -4 },
{ 61201, 10, -4 },
{ 60792, 10, -4 },
{ 55972, 10, -4 },
{ 28762, 10, -4 },
{ 30482, 10, -4 },
{ 35193, 10, -4 },
{ 30373, 10, -4 },
{ 45582, 10, -4 },
{ 62129, 10, -4 },
{ 65297, 10, -4 },
{ 71541, 10, -4 },
{ 81091, 10, -4 },
{ 87335, 10, -4 },
{ 9211, 10, -3 },
{ 62024, 10, -4 },
{ 3842, 10, -3 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
7,
9,
12,
12,
13,
14,
15,
17,
18,
19,
20
},
aid2 {
12,
9,
13,
14,
17,
18,
15,
16,
16,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 322, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
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 1
},
{
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 '00000371E07A30000410000000000000000000000000000000003060
00000580000000014000001E02100800000D06C19824300682C002008002204200000200002024
400888800E8B8809262283931384700124D01189980790D0F20EA0000121001148004000024200
229000000000000000'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 "(5R)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
-7,8-diol;hydrobromide"
},
{
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 "(5R)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
-7,8-diol;hydrobromide"
},
{
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 "(5R)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H
-3-benzazepine-7,8-diol;hydrobromide"
},
{
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 "(5R)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
-7,8-diol;hydrobromide"
},
{
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 "(5R)-9-chloranyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazep
ine-7,8-diol;hydrobromide"
},
{
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 "(5R)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
-7,8-diol;hydrobromide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H16ClNO2.BrH/c17-15-11-6-7-18-9-13(10-4-2-1-3-
5-10)12(11)8-14(19)16(15)20;/h1-5,8,13,18-20H,6-7,9H2;1H/t13-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RMIJGBMRNYUZRG-BTQNPOSSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.01312"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H17BrClNO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "370.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3.Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CNC[C@@H](C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3.Br"
},
{
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 { 525, 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 "369.01312"
}
},
count {
heavy-atom 21,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}