PC-Compounds ::= {
{
id {
id cid 5525375
},
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,
o,
n,
n,
n,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
16,
17,
17,
17,
18,
19,
19,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
12,
20,
26,
20,
7,
10,
12,
15,
16,
35,
18,
24,
25,
8,
27,
28,
9,
29,
30,
14,
16,
11,
17,
13,
20,
13,
18,
15,
19,
21,
31,
32,
33,
34,
36,
22,
37,
23,
38,
23,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 11,
lbottom 12,
right 18,
rtop 36,
rbottom 6,
parity opposite,
type planar
}
},
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 {
{ 80377, 10, -4 },
{ 49957, 10, -4 },
{ 6644, 10, -3 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 89543, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 56917, 10, -4 },
{ 62809, 10, -4 },
{ 72297, 10, -4 },
{ 72314, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 46917, 10, -4 },
{ 80414, 10, -4 },
{ 2866, 10, -3 },
{ 59735, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 97643, 10, -4 },
{ 90571, 10, -4 },
{ 46884, 10, -4 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 58819, 10, -4 },
{ 46928, 10, -4 },
{ 40717, 10, -4 },
{ 46906, 10, -4 },
{ 48709, 10, -4 },
{ 79777, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 101279, 10, -4 },
{ 102665, 10, -4 },
{ 94008, 10, -4 },
{ 84404, 10, -4 },
{ 91208, 10, -4 },
{ 96738, 10, -4 },
{ 52784, 10, -4 },
{ 44978, 10, -4 },
{ 40984, 10, -4 }
},
y {
{ 58, 10, -4 },
{ 30668, 10, -4 },
{ 35992, 10, -4 },
{ 2876, 10, -4 },
{ -34291, 10, -4 },
{ 1773, 10, -3 },
{ -6629, 10, -4 },
{ -8691, 10, -4 },
{ -18196, 10, -4 },
{ 10976, 10, -4 },
{ 19056, 10, -4 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ -21244, 10, -4 },
{ -31244, 10, -4 },
{ -26244, 10, -4 },
{ 10994, 10, -4 },
{ 21814, 10, -4 },
{ -16244, 10, -4 },
{ 28572, 10, -4 },
{ -36244, 10, -4 },
{ -21244, 10, -4 },
{ -31244, 10, -4 },
{ 23594, 10, -4 },
{ 7784, 10, -4 },
{ 40184, 10, -4 },
{ -12826, 10, -4 },
{ -7503, 10, -4 },
{ -2495, 10, -4 },
{ -7818, 10, -4 },
{ -26244, 10, -4 },
{ 17194, 10, -4 },
{ 11004, 10, -4 },
{ 4794, 10, -4 },
{ -40184, 10, -4 },
{ 27981, 10, -4 },
{ -10044, 10, -4 },
{ -42444, 10, -4 },
{ -18144, 10, -4 },
{ -34344, 10, -4 },
{ 18572, 10, -4 },
{ 2723, 10, -3 },
{ 28617, 10, -4 },
{ 7146, 10, -4 },
{ 1616, 10, -4 },
{ 8421, 10, -4 },
{ 4209, 10, -3 },
{ 46084, 10, -4 },
{ 38279, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
9,
9,
14,
14,
15,
19,
21,
22
},
aid2 {
15,
16,
14,
16,
15,
19,
21,
22,
23,
23
}
}
}
}
}
},
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 { 638, 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 1
},
{
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 6
},
{
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 '00000371E07B30000000000000000000000000000001620000003000
0000000000005801F000001E00100000000C08C19E063EC8F3C99400A80335F75C008280203102
2008D9A13864D80824F2C0B19184300864D600C8E9C73780C00E80000000000200000000000000
040000000000000000'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 "methyl
(4Z)-4-(dimethylaminomethylene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxo-pyr
role-3-carboxylate"
},
{
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 "(4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethy
l]-2-methyl-5-oxo-3-pyrrolecarboxylic acid methyl ester"
},
{
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 "methyl
(4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-
methyl-5-oxopyrrole-3-carboxylate"
},
{
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 "methyl
(4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxopy
rrole-3-carboxylate"
},
{
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 "methyl
(4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxida
nylidene-pyrrole-3-carboxylate"
},
{
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 "(4Z)-4-(dimethylaminomethylene)-1-[2-(1H-indol-3-yl)ethyl]
-5-keto-2-methyl-2-pyrroline-3-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H23N3O3/c1-13-18(20(25)26-4)16(12-22(2)3)19(24
)23(13)10-9-14-11-21-17-8-6-5-7-15(14)17/h5-8,11-12,21H,9-10H2,1-4H3/b16-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UVKATTBKFKRABE-VBKFSLOCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "353.17394160"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "353.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=CN(C)C)C(=O)N1CCC2=CNC3=CC=CC=C32)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(/C(=C/N(C)C)/C(=O)N1CCC2=CNC3=CC=CC=C32)C(=O)OC"
},
{
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 { 656, 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 "353.17394160"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}