PC-Compounds ::= {
{
id {
id cid 60158890
},
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,
52,
53,
54,
55,
56,
57,
58
},
element {
br,
o,
o,
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,
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,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
15,
15,
17,
18,
18,
19,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
27,
16,
20,
31,
21,
32,
20,
21,
10,
11,
35,
12,
19,
38,
16,
17,
25,
12,
15,
16,
13,
20,
21,
14,
14,
36,
37,
18,
17,
22,
23,
19,
24,
26,
27,
39,
28,
40,
29,
41,
42,
43,
44,
30,
45,
28,
46,
30,
47,
48,
33,
49,
50,
34,
51,
52,
53,
54,
55,
56,
57,
58
},
order {
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 15,
bottom 12,
below 16,
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,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 93612, 10, -4 },
{ 43043, 10, -4 },
{ 61302, 10, -4 },
{ 84886, 10, -4 },
{ 78359, 10, -4 },
{ 82226, 10, -4 },
{ 67226, 10, -4 },
{ 40443, 10, -4 },
{ 53565, 10, -4 },
{ 58565, 10, -4 },
{ 67226, 10, -4 },
{ 49905, 10, -4 },
{ 58565, 10, -4 },
{ 49905, 10, -4 },
{ 66655, 10, -4 },
{ 50475, 10, -4 },
{ 63565, 10, -4 },
{ 40443, 10, -4 },
{ 34607, 10, -4 },
{ 68962, 10, -4 },
{ 77226, 10, -4 },
{ 7681, 10, -3 },
{ 70415, 10, -4 },
{ 36369, 10, -4 },
{ 47687, 10, -4 },
{ 24293, 10, -4 },
{ 83839, 10, -4 },
{ 8062, 10, -3 },
{ 26079, 10, -4 },
{ 2, 10, 0 },
{ 63038, 10, -4 },
{ 94283, 10, -4 },
{ 55378, 10, -4 },
{ 96019, 10, -4 },
{ 72595, 10, -4 },
{ 62551, 10, -4 },
{ 5458, 10, -3 },
{ 35829, 10, -4 },
{ 78657, 10, -4 },
{ 68431, 10, -4 },
{ 40067, 10, -4 },
{ 42672, 10, -4 },
{ 44043, 10, -4 },
{ 52703, 10, -4 },
{ 20711, 10, -4 },
{ 84751, 10, -4 },
{ 23574, 10, -4 },
{ 13831, 10, -4 },
{ 68864, 10, -4 },
{ 66138, 10, -4 },
{ 100483, 10, -4 },
{ 9536, 10, -3 },
{ 59363, 10, -4 },
{ 50628, 10, -4 },
{ 51392, 10, -4 },
{ 89914, 10, -4 },
{ 97096, 10, -4 },
{ 102125, 10, -4 }
},
y {
{ -21162, 10, -4 },
{ -24605, 10, -4 },
{ 19239, 10, -4 },
{ 9391, 10, -4 },
{ 16232, 10, -4 },
{ -5697, 10, -4 },
{ -7037, 10, -4 },
{ -10084, 10, -4 },
{ -27425, 10, -4 },
{ -12037, 10, -4 },
{ 2963, 10, -4 },
{ -7037, 10, -4 },
{ 7963, 10, -4 },
{ 2963, 10, -4 },
{ -17914, 10, -4 },
{ -17914, 10, -4 },
{ -27425, 10, -4 },
{ 6011, 10, -4 },
{ -2037, 10, -4 },
{ 12811, 10, -4 },
{ 2963, 10, -4 },
{ -15592, 10, -4 },
{ -35272, 10, -4 },
{ 1553, 10, -3 },
{ -35515, 10, -4 },
{ -1122, 10, -4 },
{ -23279, 10, -4 },
{ -33185, 10, -4 },
{ 16683, 10, -4 },
{ 8301, 10, -4 },
{ 29087, 10, -4 },
{ 5971, 10, -4 },
{ 35515, 10, -4 },
{ -3877, 10, -4 },
{ -10137, 10, -4 },
{ 12713, 10, -4 },
{ 12713, 10, -4 },
{ -14225, 10, -4 },
{ -9674, 10, -4 },
{ -41146, 10, -4 },
{ 20507, 10, -4 },
{ -31871, 10, -4 },
{ -40531, 10, -4 },
{ -3916, 10, -3 },
{ -6183, 10, -4 },
{ -37809, 10, -4 },
{ 22355, 10, -4 },
{ 892, 10, -3 },
{ 26967, 10, -4 },
{ 34457, 10, -4 },
{ 5971, 10, -4 },
{ 12077, 10, -4 },
{ 40265, 10, -4 },
{ 395, 10, -2 },
{ 30766, 10, -4 },
{ -4954, 10, -4 },
{ -9983, 10, -4 },
{ -28, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
12,
14,
15,
15,
17,
18,
18,
19,
22,
23,
24,
26,
27,
29
},
aid2 {
12,
19,
7,
14,
18,
17,
22,
23,
19,
24,
26,
27,
28,
29,
30,
28,
30
}
}
}
}
}
},
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 { 836, 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 6
},
{
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 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 '00000371E07B3800001000000000000000000000000162C000003C60
8000000000005801F400001E0050000001AC88A19E0632C8F3C99400A80325F25C008280202102
24089921B864B80A60FEC8D5B197200865B600D8CA179CD9F39E80002010000200000000402000
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 "diethyl (1S)-5'-bromo-1'-methyl-2
'-oxo-spiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3'-indoline]-3,3-dicarboxylate"
},
{
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 "(1S)-5'-bromo-1'-methyl-2
'-oxospiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3'-indole]-3,3-dicarboxylic
acid diethyl 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 "diethyl
(1S)-5'-bromo-1'-methyl-2'-oxospiro[4,9-dihydro-2H
I>-pyrido[3,4-b]indole-1,3'-indole]-3,3-dicarboxylate"
},
{
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 "diethyl (1S)-5'-bromo-1'-methyl-2
'-oxospiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3'-indole]-3,3-dicarboxylate"
},
{
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 "diethyl (1S)-5'-bromanyl-1'-methyl-2
'-oxidanylidene-spiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3
'-indole]-3,3-dicarboxylate"
},
{
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 "(1S)-5'-bromo-2'-keto-1
'-methyl-spiro[4,9-dihydro-2H-beta-carboline-1,3'-indoline]-3,3-dicarboxylic
acid diethyl 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/C25H24BrN3O5/c1-4-33-22(31)24(23(32)34-5-2)13-16-
15-8-6-7-9-18(15)27-20(16)25(28-24)17-12-14(26)10-11-19(17)29(3)21(25)30/h6-12
,27-28H,4-5,13H2,1-3H3/t25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GLOQTHNWKSACLI-VWLOTQADSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "525.08993"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H24BrN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C1(CC2=C(C3(N1)C4=C(C=CC(=C4)Br)N(C3=O)C)NC5=CC=CC
=C25)C(=O)OCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C1(CC2=C([C@@]3(N1)C4=C(C=CC(=C4)Br)N(C3=O)C)NC5=C
C=CC=C25)C(=O)OCC"
},
{
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 { 101, 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 "525.08993"
}
},
count {
heavy-atom 34,
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
}
}
}