PC-Compounds ::= {
{
id {
id cid 132049
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
15,
21,
62,
7,
11,
19,
16,
18,
26,
15,
17,
46,
7,
8,
12,
30,
10,
31,
9,
32,
33,
11,
15,
34,
14,
35,
36,
37,
38,
13,
20,
14,
16,
18,
25,
21,
22,
39,
40,
41,
42,
43,
27,
44,
23,
45,
24,
47,
48,
24,
49,
50,
51,
52,
27,
53,
28,
29,
54,
55,
56,
57,
58,
59,
60,
61
},
order {
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,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 12,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 6,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 15,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 22,
bottom 21,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 17,
bottom 23,
below 45,
parity clockwise,
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,
59,
60,
61,
62
},
conformers {
{
x {
{ 35917, 10, -4 },
{ 42162, 10, -4 },
{ 71238, 10, -4 },
{ 81118, 10, -4 },
{ 44519, 10, -4 },
{ 62417, 10, -4 },
{ 71078, 10, -4 },
{ 53317, 10, -4 },
{ 53237, 10, -4 },
{ 79738, 10, -4 },
{ 62258, 10, -4 },
{ 62417, 10, -4 },
{ 71078, 10, -4 },
{ 79738, 10, -4 },
{ 44558, 10, -4 },
{ 71238, 10, -4 },
{ 3584, 10, -3 },
{ 85917, 10, -4 },
{ 79956, 10, -4 },
{ 53317, 10, -4 },
{ 34756, 10, -4 },
{ 2672, 10, -3 },
{ 24967, 10, -4 },
{ 2, 10, 0 },
{ 62258, 10, -4 },
{ 85731, 10, -4 },
{ 53237, 10, -4 },
{ 95722, 10, -4 },
{ 80354, 10, -4 },
{ 57072, 10, -4 },
{ 78471, 10, -4 },
{ 47201, 10, -4 },
{ 51272, 10, -4 },
{ 47886, 10, -4 },
{ 85844, 10, -4 },
{ 81858, 10, -4 },
{ 66268, 10, -4 },
{ 58285, 10, -4 },
{ 35539, 10, -4 },
{ 92096, 10, -4 },
{ 82993, 10, -4 },
{ 85361, 10, -4 },
{ 76918, 10, -4 },
{ 47984, 10, -4 },
{ 40553, 10, -4 },
{ 49876, 10, -4 },
{ 21718, 10, -4 },
{ 29841, 10, -4 },
{ 2686, 10, -3 },
{ 19293, 10, -4 },
{ 1497, 10, -3 },
{ 15869, 10, -4 },
{ 62282, 10, -4 },
{ 88591, 10, -4 },
{ 47856, 10, -4 },
{ 95448, 10, -4 },
{ 101915, 10, -4 },
{ 95995, 10, -4 },
{ 75127, 10, -4 },
{ 7702, 10, -3 },
{ 85581, 10, -4 },
{ 40849, 10, -4 }
},
y {
{ 8244, 10, -4 },
{ 44905, 10, -4 },
{ 8241, 10, -4 },
{ -3366, 10, -3 },
{ 23277, 10, -4 },
{ -7174, 10, -4 },
{ -2174, 10, -4 },
{ -2106, 10, -4 },
{ 831, 10, -3 },
{ -7174, 10, -4 },
{ 13519, 10, -4 },
{ -17174, 10, -4 },
{ -22174, 10, -4 },
{ -17174, 10, -4 },
{ 13277, 10, -4 },
{ -32589, 10, -4 },
{ 28244, 10, -4 },
{ -24958, 10, -4 },
{ 13141, 10, -4 },
{ -22242, 10, -4 },
{ 38185, 10, -4 },
{ 24141, 10, -4 },
{ 40226, 10, -4 },
{ 31547, 10, -4 },
{ -37867, 10, -4 },
{ -42533, 10, -4 },
{ -32658, 10, -4 },
{ -42975, 10, -4 },
{ -50964, 10, -4 },
{ -10315, 10, -4 },
{ 2019, 10, -4 },
{ -1092, 10, -4 },
{ -7958, 10, -4 },
{ 5179, 10, -4 },
{ -8251, 10, -4 },
{ -1348, 10, -4 },
{ 18248, 10, -4 },
{ 18278, 10, -4 },
{ 22051, 10, -4 },
{ -2444, 10, -3 },
{ 7736, 10, -4 },
{ 16178, 10, -4 },
{ 18546, 10, -4 },
{ -19081, 10, -4 },
{ 35985, 10, -4 },
{ 26398, 10, -4 },
{ 20477, 10, -4 },
{ 18784, 10, -4 },
{ 4613, 10, -3 },
{ 42726, 10, -4 },
{ 35172, 10, -4 },
{ 26923, 10, -4 },
{ -44066, 10, -4 },
{ -48034, 10, -4 },
{ -35738, 10, -4 },
{ -49168, 10, -4 },
{ -43248, 10, -4 },
{ -3678, 10, -3 },
{ -4763, 10, -3 },
{ -56191, 10, -4 },
{ -54298, 10, -4 },
{ 50964, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-up,
aromatic
},
aid1 {
4,
4,
6,
7,
9,
12,
12,
13,
13,
14,
16,
17,
20,
21,
25
},
aid2 {
16,
18,
8,
31,
15,
13,
20,
14,
16,
18,
25,
5,
27,
2,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 625, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 3
},
{
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 "2021.10.14"
},
value binary '00000371F07B30000000000000000000000000000001E20000003C60
80000000000058F1F000001E00100800000D3CE19E063EC0F3CC1200A803357754008280203102
2008D8A13864980A30FAC0D191846008649600D8C8079899C29E80000040001200009000048000
240000000000080000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-[(1S,2R)-2-hydroxycyclopentyl]-4-isopropyl-7-me
thyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-[(1S,2R)-2-hydroxycyclopentyl]-7-methyl-4-propa
n-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-[(1S,2R)-2-hydroxycyclopentyl]-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a
-hexahydroindolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-[(1S,2R)-2-hydroxycyclopentyl]-7-methyl-4-propa
n-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-7-methyl-N-[(1S,2R)-2-oxidanylcyclopentyl]-4-prop
an-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-[(1S,2R)-2-hydroxycyclopentyl]-4-isopropyl-7-me
thyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H33N3O2/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(
27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28/h4,6,8,13-14,16,18-19,
21-22,28H,5,7,9-12H2,1-3H3,(H,25,29)/t16-,18?,19+,21-,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IMSDOBUYDTVEHN-LUKLFJNJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "395.25727730"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H33N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N1C=C2CC3C(CC(CN3C)C(=O)NC4CCCC4O)C5=C2C1=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N1C=C2C[C@@H]3C(C[C@H](CN3C)C(=O)N[C@H]4CCC[C@H]4O)C5
=C2C1=CC=C5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 575, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "395.25727730"
}
},
count {
heavy-atom 29,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}