PC-Compounds ::= {
{
id {
id cid 73981176
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14,
15,
15,
16,
16,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
13,
17,
6,
13,
14,
7,
12,
15,
17,
19,
20,
7,
8,
27,
9,
28,
10,
29,
30,
11,
31,
32,
11,
33,
34,
35,
36,
13,
16,
17,
37,
38,
18,
39,
18,
40,
41,
21,
42,
43,
22,
23,
22,
44,
45,
24,
25,
46,
26,
47,
26,
48,
49
},
order {
double,
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,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 8,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 9,
below 28,
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
},
conformers {
{
x {
{ 43958, 10, -4 },
{ 52619, 10, -4 },
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 69939, 10, -4 },
{ 52619, 10, -4 },
{ 43958, 10, -4 },
{ 61719, 10, -4 },
{ 43798, 10, -4 },
{ 61799, 10, -4 },
{ 52778, 10, -4 },
{ 35298, 10, -4 },
{ 43958, 10, -4 },
{ 61279, 10, -4 },
{ 25836, 10, -4 },
{ 25836, 10, -4 },
{ 61279, 10, -4 },
{ 2, 10, 0 },
{ 79017, 10, -4 },
{ 7097, 10, -3 },
{ 85688, 10, -4 },
{ 80755, 10, -4 },
{ 64291, 10, -4 },
{ 83862, 10, -4 },
{ 67398, 10, -4 },
{ 77183, 10, -4 },
{ 57964, 10, -4 },
{ 49304, 10, -4 },
{ 63764, 10, -4 },
{ 67835, 10, -4 },
{ 41618, 10, -4 },
{ 37706, 10, -4 },
{ 67899, 10, -4 },
{ 63935, 10, -4 },
{ 56751, 10, -4 },
{ 48769, 10, -4 },
{ 67385, 10, -4 },
{ 634, 10, -2 },
{ 2391, 10, -3 },
{ 2391, 10, -3 },
{ 138, 10, -2 },
{ 84026, 10, -4 },
{ 75909, 10, -4 },
{ 90718, 10, -4 },
{ 89822, 10, -4 },
{ 58225, 10, -4 },
{ 89928, 10, -4 },
{ 63257, 10, -4 },
{ 79109, 10, -4 }
},
y {
{ -5897, 10, -4 },
{ -10898, 10, -4 },
{ 9103, 10, -4 },
{ 19102, 10, -4 },
{ -10898, 10, -4 },
{ 19102, 10, -4 },
{ 24102, 10, -4 },
{ 24171, 10, -4 },
{ 34518, 10, -4 },
{ 34587, 10, -4 },
{ 39795, 10, -4 },
{ 9103, 10, -4 },
{ 4103, 10, -4 },
{ 4103, 10, -4 },
{ 2215, 10, -3 },
{ 6055, 10, -4 },
{ -5897, 10, -4 },
{ 14102, 10, -4 },
{ -6846, 10, -4 },
{ -20785, 10, -4 },
{ -14216, 10, -4 },
{ -22847, 10, -4 },
{ -28228, 10, -4 },
{ -32352, 10, -4 },
{ -37733, 10, -4 },
{ -39795, 10, -4 },
{ 15961, 10, -4 },
{ 27244, 10, -4 },
{ 18318, 10, -4 },
{ 25185, 10, -4 },
{ 40322, 10, -4 },
{ 33363, 10, -4 },
{ 33479, 10, -4 },
{ 40408, 10, -4 },
{ 44555, 10, -4 },
{ 44524, 10, -4 },
{ 3026, 10, -4 },
{ 9929, 10, -4 },
{ 28043, 10, -4 },
{ 162, 10, -4 },
{ 14102, 10, -4 },
{ -3192, 10, -4 },
{ -1481, 10, -4 },
{ -17842, 10, -4 },
{ -9596, 10, -4 },
{ -26949, 10, -4 },
{ -33631, 10, -4 },
{ -42348, 10, -4 },
{ -45688, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
7,
12,
15,
16,
20,
20,
22,
23,
24,
25
},
aid2 {
12,
15,
8,
9,
16,
18,
18,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 58, 10, 1 }
},
{
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 2
},
{
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 '00000371E07B3000000000000000000000000000000162C000003C60
80000000000058B1C000001E00000000000C28C19E043CC0930C1000A803357754008280203702
2008D821B864D80860F2C095B1942108608600C8C9871881800E00000000000200000000000000
040040000000000000'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 "5-(2-indolin-1-yl-2-oxo-ethyl)-5a,6,7,8,9,9a-hexahydropyrr
olo[1,2-a]quinoxalin-4-one"
},
{
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 "5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5a,6,7,8,9,9a-hex
ahydropyrrolo[1,2-a]quinoxalin-4-one"
},
{
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 "5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5a,6,7,8,9
,9a-hexahydropyrrolo[1,2-a]quinoxalin-4-one"
},
{
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 "5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5a,6,7,8,9,9a-hex
ahydropyrrolo[1,2-a]quinoxalin-4-one"
},
{
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 "5-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-5a,6,7
,8,9,9a-hexahydropyrrolo[1,2-a]quinoxalin-4-one"
},
{
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 "5-(2-indolin-1-yl-2-keto-ethyl)-5a,6,7,8,9,9a-hexahydropyr
rolo[1,2-a]quinoxalin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H23N3O2/c25-20(23-13-11-15-6-1-2-7-16(15)23)14
-24-18-9-4-3-8-17(18)22-12-5-10-19(22)21(24)26/h1-2,5-7,10,12,17-18H,3-4,8-9,1
1,13-14H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VLOOPKGBWLBSFB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "349.17902698"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "349.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2C(C1)N3C=CC=C3C(=O)N2CC(=O)N4CCC5=CC=CC=C54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2C(C1)N3C=CC=C3C(=O)N2CC(=O)N4CCC5=CC=CC=C54"
},
{
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 { 456, 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 "349.17902698"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}