PC-Compounds ::= {
{
id {
id cid 45479742
},
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 {
o,
o,
o,
o,
o,
n,
n,
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
},
charge {
{
aid 2,
value -1
},
{
aid 3,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22
},
aid2 {
19,
42,
23,
24,
23,
24,
9,
12,
15,
9,
13,
17,
9,
10,
11,
14,
25,
12,
26,
27,
13,
16,
28,
29,
18,
30,
31,
32,
33,
34,
35,
19,
36,
37,
38,
39,
20,
40,
20,
41,
22,
23,
43,
24,
44
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 11,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 8,
bottom 7,
below 25,
parity counterclockwise,
type tetrahedral
},
planar {
left 21,
ltop 23,
lbottom 43,
right 22,
rtop 24,
rbottom 44,
parity same,
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
},
conformers {
{
x {
{ 4166, 10, -4 },
{ 52694, 10, -4 },
{ 18053, 10, -4 },
{ 35373, 10, -4 },
{ 26713, 10, -4 },
{ 55331, 10, -4 },
{ 44213, 10, -4 },
{ 39213, 10, -4 },
{ 47303, 10, -4 },
{ 4231, 10, -3 },
{ 31123, 10, -4 },
{ 52251, 10, -4 },
{ 34213, 10, -4 },
{ 31123, 10, -4 },
{ 64846, 10, -4 },
{ 20969, 10, -4 },
{ 50091, 10, -4 },
{ 27364, 10, -4 },
{ 1394, 10, -3 },
{ 17158, 10, -4 },
{ 44033, 10, -4 },
{ 35373, 10, -4 },
{ 44033, 10, -4 },
{ 26713, 10, -4 },
{ 54187, 10, -4 },
{ 36248, 10, -4 },
{ 42967, 10, -4 },
{ 51604, 10, -4 },
{ 58315, 10, -4 },
{ 27479, 10, -4 },
{ 26107, 10, -4 },
{ 34767, 10, -4 },
{ 66752, 10, -4 },
{ 70746, 10, -4 },
{ 62941, 10, -4 },
{ 19122, 10, -4 },
{ 55107, 10, -4 },
{ 53735, 10, -4 },
{ 45075, 10, -4 },
{ 29348, 10, -4 },
{ 13028, 10, -4 },
{ 0, 10, 0 },
{ 49403, 10, -4 },
{ 35373, 10, -4 }
},
y {
{ 24737, 10, -4 },
{ 64869, 10, -4 },
{ 84869, 10, -4 },
{ 64869, 10, -4 },
{ 69869, 10, -4 },
{ 15625, 10, -4 },
{ 31, 10, -1 },
{ 15611, 10, -4 },
{ 21489, 10, -4 },
{ 6165, 10, -4 },
{ 21489, 10, -4 },
{ 6174, 10, -4 },
{ 31, 10, -1 },
{ 9733, 10, -4 },
{ 18699, 10, -4 },
{ 19167, 10, -4 },
{ 3909, 10, -3 },
{ 38847, 10, -4 },
{ 26854, 10, -4 },
{ 3676, 10, -3 },
{ 79869, 10, -4 },
{ 84869, 10, -4 },
{ 69869, 10, -4 },
{ 79869, 10, -4 },
{ 26476, 10, -4 },
{ 4864, 10, -4 },
{ 0, 10, 0 },
{ 7, 10, -4 },
{ 4883, 10, -4 },
{ 14749, 10, -4 },
{ 6089, 10, -4 },
{ 4718, 10, -4 },
{ 12799, 10, -4 },
{ 20605, 10, -4 },
{ 24599, 10, -4 },
{ 13248, 10, -4 },
{ 35446, 10, -4 },
{ 44106, 10, -4 },
{ 42734, 10, -4 },
{ 44721, 10, -4 },
{ 41384, 10, -4 },
{ 29328, 10, -4 },
{ 82969, 10, -4 },
{ 91069, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
11,
11,
13,
16,
18,
19
},
aid2 {
14,
25,
13,
16,
18,
19,
20,
20
}
}
}
}
}
},
charge -2,
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 { 404, 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 7
},
{
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 0
},
{
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 '00000371E07B3800000000000000000000000000000162C000003000
00000000160058010000001E00000800000E0CC1980433CE83000200880224D248008200002122
000888000E6CC8882622C291938470086CC013C8D9A7B0D0F20F80400100000200000080020000
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 "(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]i
ndol-7-ol;(Z)-but-2-enedioate"
},
{
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 "(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]i
ndol-7-ol;(Z)-2-butenedioate"
},
{
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 "(3aR,8bS)-3,4,8b-trimet
hyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-en
edioate"
},
{
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 "(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]i
ndol-7-ol;(Z)-but-2-enedioate"
},
{
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 "(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]i
ndol-7-ol;(Z)-but-2-enedioate"
},
{
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 "(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrol[2,3-b]in
dol-7-ol;maleate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H18N2O.C4H4O4/c1-13-6-7-14(2)12(13)15(3)11-5-4
-9(16)8-10(11)13;5-3(6)1-2-4(7)8/h4-5,8,12,16H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)
/p-2/b;2-1-/t12-,13+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PBZRRADJWNBPNY-FFWXGFFISA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.13722174"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H20N2O5-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C.C(=CC(=O)[O-])C(=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)O)C)C.C(=C\C(=O)[O-])\C
(=O)[O-]"
},
{
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 { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.13722174"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}