PC-Compounds ::= {
{
id {
id cid 60184790
},
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 {
br,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27
},
aid2 {
25,
20,
21,
49,
7,
10,
31,
12,
13,
20,
17,
19,
8,
11,
28,
9,
17,
10,
18,
29,
30,
21,
32,
33,
14,
34,
35,
15,
36,
37,
16,
38,
39,
16,
40,
41,
42,
43,
22,
19,
44,
20,
45,
46,
23,
24,
25,
47,
26,
48,
27,
27,
50,
51
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 11,
bottom 8,
below 28,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80102, 10, -4 },
{ 69939, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 6721, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 76995, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 70228, 10, -4 },
{ 69477, 10, -4 },
{ 61593, 10, -4 },
{ 76139, 10, -4 },
{ 61072, 10, -4 },
{ 67004, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 45981, 10, -4 },
{ 83133, 10, -4 },
{ 77201, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 86168, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 }
},
y {
{ -4, 10, 0 },
{ 5, 10, -1 },
{ -2912, 10, -3 },
{ 0, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -8047, 10, -4 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 8047, 10, -4 },
{ -17552, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -19615, 10, -4 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -9009, 10, -4 },
{ 1114, 10, -3 },
{ 13716, 10, -4 },
{ 0, 10, 0 },
{ -18426, 10, -4 },
{ -23749, 10, -4 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 162, 10, -2 },
{ -18741, 10, -4 },
{ -13418, 10, -4 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -30398, 10, -4 },
{ -381, 10, -2 },
{ -462, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
8,
9,
18,
22,
22,
23,
24,
25,
26
},
aid2 {
17,
19,
11,
9,
17,
18,
19,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 514, 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 2
},
{
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 4
},
{
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 '00000371E07B30000010000000000000000000000001600000003C58
8000000000005801C000001E0050080001AC28E19E06308093C81200A803257254008280202702
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)-3-(2-hydroxyethyl)-2,3-dihydro-1H-
pyrrolo[3,4-c]pyridin-6-yl]-(1-piperidyl)methanone"
},
{
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)-3-(2-hydroxyethyl)-2,3-dihydro-1H-
pyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)methanone"
},
{
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)-3-(2-hydroxyethyl)-2,3-dihy
dro-1H-pyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone"
},
{
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)-3-(2-hydroxyethyl)-2,3-dihydro-1H-
pyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone"
},
{
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)-3-(2-hydroxyethyl)-2,3-dihydro-1H-
pyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-yl-methanone"
},
{
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)-3-(2-hydroxyethyl)-2,3-dihydro-1H-
pyrrolo[3,4-c]pyridin-6-yl]-piperidino-methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H24BrN3O2/c22-16-6-4-5-14(11-16)20-19-15(13-23
-17(19)7-10-26)12-18(24-20)21(27)25-8-2-1-3-9-25/h4-6,11-12,17,23,26H,1-3,7-10
,13H2/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IPOSERDFJNUXSE-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "429.10519"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24BrN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "430.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C(=O)C2=NC(=C3C(NCC3=C2)CCO)C4=CC(=CC=C4)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C(=O)C2=NC(=C3[C@@H](NCC3=C2)CCO)C4=CC(=CC=C4)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 { 655, 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 "429.10519"
}
},
count {
heavy-atom 27,
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
}
}
}