PC-Compounds ::= {
{
id {
id cid 54664226
},
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
element {
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
15,
53,
17,
19,
27,
35,
10,
12,
16,
13,
14,
19,
17,
23,
24,
25,
26,
32,
10,
11,
13,
37,
14,
38,
12,
15,
39,
17,
40,
41,
42,
18,
43,
44,
20,
45,
46,
22,
47,
21,
27,
28,
22,
29,
48,
25,
49,
50,
26,
51,
52,
54,
55,
56,
57,
30,
31,
58,
34,
59,
33,
60,
33,
61,
62,
63,
64,
65,
36,
66,
67,
68,
69,
70,
71,
72
},
order {
single,
single,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 13,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 9,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 15,
bottom 12,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 17,
bottom 11,
below 40,
parity counterclockwise,
type tetrahedral
},
planar {
left 29,
ltop 21,
lbottom 59,
right 34,
rtop 36,
rbottom 66,
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 90367, 10, -4 },
{ 77485, 10, -4 },
{ 53988, 10, -4 },
{ 48142, 10, -4 },
{ 65734, 10, -4 },
{ 57638, 10, -4 },
{ 91498, 10, -4 },
{ 111388, 10, -4 },
{ 70728, 10, -4 },
{ 62638, 10, -4 },
{ 78755, 10, -4 },
{ 75675, 10, -4 },
{ 67638, 10, -4 },
{ 54548, 10, -4 },
{ 88271, 10, -4 },
{ 5987, 10, -3 },
{ 81553, 10, -4 },
{ 44393, 10, -4 },
{ 50788, 10, -4 },
{ 49923, 10, -4 },
{ 40583, 10, -4 },
{ 37364, 10, -4 },
{ 95565, 10, -4 },
{ 97376, 10, -4 },
{ 10551, 10, -3 },
{ 107321, 10, -4 },
{ 44059, 10, -4 },
{ 4584, 10, -3 },
{ 3392, 10, -3 },
{ 34112, 10, -4 },
{ 35893, 10, -4 },
{ 121334, 10, -4 },
{ 30029, 10, -4 },
{ 24131, 10, -4 },
{ 42279, 10, -4 },
{ 21004, 10, -4 },
{ 77611, 10, -4 },
{ 55768, 10, -4 },
{ 83133, 10, -4 },
{ 72862, 10, -4 },
{ 73702, 10, -4 },
{ 6699, 10, -3 },
{ 89123, 10, -4 },
{ 94467, 10, -4 },
{ 58172, 10, -4 },
{ 65447, 10, -4 },
{ 42546, 10, -4 },
{ 31304, 10, -4 },
{ 95998, 10, -4 },
{ 89549, 10, -4 },
{ 91803, 10, -4 },
{ 99085, 10, -4 },
{ 96267, 10, -4 },
{ 111083, 10, -4 },
{ 103802, 10, -4 },
{ 106888, 10, -4 },
{ 113337, 10, -4 },
{ 49476, 10, -4 },
{ 35859, 10, -4 },
{ 30477, 10, -4 },
{ 33361, 10, -4 },
{ 121982, 10, -4 },
{ 1275, 10, -2 },
{ 120685, 10, -4 },
{ 23862, 10, -4 },
{ 2, 10, 0 },
{ 37256, 10, -4 },
{ 38643, 10, -4 },
{ 47301, 10, -4 },
{ 15115, 10, -4 },
{ 19065, 10, -4 },
{ 26893, 10, -4 }
},
y {
{ 16542, 10, -4 },
{ -22987, 10, -4 },
{ 36386, 10, -4 },
{ -30071, 10, -4 },
{ -577, 10, -3 },
{ 19065, 10, -4 },
{ -12806, 10, -4 },
{ -10716, 10, -4 },
{ 9554, 10, -4 },
{ 3676, 10, -4 },
{ 369, 10, -3 },
{ -5761, 10, -4 },
{ 19065, 10, -4 },
{ 9554, 10, -4 },
{ 6764, 10, -4 },
{ -1387, 10, -3 },
{ -13852, 10, -4 },
{ 7232, 10, -4 },
{ 26912, 10, -4 },
{ -12842, 10, -4 },
{ 24825, 10, -4 },
{ 14918, 10, -4 },
{ -3671, 10, -4 },
{ -20896, 10, -4 },
{ -2626, 10, -4 },
{ -19851, 10, -4 },
{ -20943, 10, -4 },
{ -3714, 10, -4 },
{ 32282, 10, -4 },
{ -19914, 10, -4 },
{ -2686, 10, -4 },
{ -967, 10, -3 },
{ -10786, 10, -4 },
{ 30241, 10, -4 },
{ -38171, 10, -4 },
{ 20742, 10, -4 },
{ 14541, 10, -4 },
{ -1329, 10, -4 },
{ -7, 10, -2 },
{ -11287, 10, -4 },
{ 20354, 10, -4 },
{ 25231, 10, -4 },
{ 623, 10, -4 },
{ 6537, 10, -4 },
{ -19833, 10, -4 },
{ -16579, 10, -4 },
{ 1313, 10, -4 },
{ 13606, 10, -4 },
{ 2514, 10, -4 },
{ -2171, 10, -4 },
{ -23614, 10, -4 },
{ -26856, 10, -4 },
{ 18448, 10, -4 },
{ 92, 10, -4 },
{ 3334, 10, -4 },
{ -26036, 10, -4 },
{ -21351, 10, -4 },
{ 1308, 10, -4 },
{ 38171, 10, -4 },
{ -24937, 10, -4 },
{ 2974, 10, -4 },
{ -15836, 10, -4 },
{ -9022, 10, -4 },
{ -3504, 10, -4 },
{ -10149, 10, -4 },
{ 34864, 10, -4 },
{ -34536, 10, -4 },
{ -43194, 10, -4 },
{ -41807, 10, -4 },
{ 22681, 10, -4 },
{ 14853, 10, -4 },
{ 18804, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
10,
11,
12,
14,
18,
19,
20,
20,
21,
27,
28,
30,
31
},
aid2 {
14,
19,
37,
38,
15,
17,
18,
22,
21,
27,
28,
22,
30,
31,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 938, 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 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 '00000371F07BB800000000000000000000000000000162C000003C40
80000000160040010000001E00000800000D2CE198063206830006008802255250008208002022
000888018E0CC80C763284F13B94702866C61188A987BAD9221E80000000000800000000000000
100000000000000000'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 "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)meth
yl]-2-(4-methylpiperazine-1-carbonyl)-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro
-2H-pyrrolo[2,3-a]indolizin-6-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 "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)meth
yl]-2-[(4-methyl-1-piperazinyl)-oxomethyl]-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetra
hydro-2H-pyrrolo[2,3-a]indolizin-6-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 "(2R,3R,3aS,9bS)-
3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2-(4-methylpiperazine-1-carbonyl
)-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrr
olo[2,3-a]indolizin-6-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 "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)meth
yl]-2-(4-methylpiperazine-1-carbonyl)-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro
-2H-pyrrolo[2,3-a]indolizin-6-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 "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)meth
yl]-2-(4-methylpiperazin-1-yl)carbonyl-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydr
o-2H-pyrrolo[2,3-a]indolizin-6-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 "(2R,3R,3aS,9bS)-3-methylol-2-(4-methylpiperazine-1-carbony
l)-1-o-anisyl-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indoliz
in-6-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/C28H36N4O4/c1-4-7-19-10-11-23-25-21(17-31(23)27(1
9)34)22(18-33)26(28(35)30-14-12-29(2)13-15-30)32(25)16-20-8-5-6-9-24(20)36-3/h
4-11,21-22,25-26,33H,12-18H2,1-3H3/b7-4-/t21-,22-,25+,26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OGWDKAKSFNXGPR-DVEOOOLASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "492.27365564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H36N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC1=CC=C2C3C(CN2C1=O)C(C(N3CC4=CC=CC=C4OC)C(=O)N5CCN(CC
5)C)CO"
},
{
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=C\C1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3CC4=CC=C
C=C4OC)C(=O)N5CCN(CC5)C)CO"
},
{
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 { 766, 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 "492.27365564"
}
},
count {
heavy-atom 36,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}