PC-Compounds ::= {
{
id {
id cid 60192919
},
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
},
element {
br,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
20,
14,
36,
17,
7,
10,
28,
12,
15,
17,
23,
37,
8,
11,
25,
9,
12,
10,
13,
26,
27,
14,
29,
30,
16,
15,
31,
32,
33,
17,
18,
19,
20,
34,
21,
35,
22,
22,
38,
39,
24,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 11,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 80102, 10, -4 },
{ 2, 10, 0 },
{ 69939, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 6721, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 76995, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 70228, 10, -4 },
{ 69477, 10, -4 },
{ 61593, 10, -4 },
{ 76139, 10, -4 },
{ 61072, 10, -4 },
{ 67004, 10, -4 },
{ 45981, 10, -4 },
{ 83133, 10, -4 },
{ 77201, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 86168, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ -375, 10, -2 },
{ -2662, 10, -3 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 225, 10, -2 },
{ -5547, 10, -4 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 10547, 10, -4 },
{ -15052, 10, -4 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ -17115, 10, -4 },
{ 75, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ -6509, 10, -4 },
{ 1364, 10, -3 },
{ 16216, 10, -4 },
{ 25, 10, -2 },
{ -15926, 10, -4 },
{ -21249, 10, -4 },
{ 187, 10, -2 },
{ -16241, 10, -4 },
{ -10918, 10, -4 },
{ -194, 10, -2 },
{ -194, 10, -2 },
{ -27898, 10, -4 },
{ 256, 10, -2 },
{ -356, 10, -2 },
{ -437, 10, -2 },
{ 28577, 10, -4 },
{ 21674, 10, -4 },
{ 375, 10, -2 },
{ 437, 10, -2 },
{ 375, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
8,
9,
13,
16,
16,
18,
19,
20,
21
},
aid2 {
12,
15,
11,
9,
12,
13,
15,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 437, 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 3
},
{
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 '00000371E07B30000010000000000000000000000001600000003C40
0000000000005801C000001E0050080001AC28E19E06328092C81200A803257254008280202702
240898A1B864F80870F2C0D5B1946108669600C8CB9798D9F38E80000010000000000000002000
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 "(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihy
dro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide"
},
{
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 "(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihy
dro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide"
},
{
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 "(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxye
thyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide"
},
{
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 "(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihy
dro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide"
},
{
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 "(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihy
dro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide"
},
{
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 "(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihy
dro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H20BrN3O2/c1-2-20-18(24)15-9-12-10-21-14(6-7-2
3)16(12)17(22-15)11-4-3-5-13(19)8-11/h3-5,8-9,14,21,23H,2,6-7,10H2,1H3,(H,20,2
4)/t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UMBDHWLSPKCZLF-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "389.07389"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20BrN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C1=NC(=C2C(NCC2=C1)CCO)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 "CCNC(=O)C1=NC(=C2[C@@H](NCC2=C1)CCO)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 { 742, 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 "389.07389"
}
},
count {
heavy-atom 24,
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 1,
tautomers -1
}
}
}