PC-Compounds ::= {
{
id {
id cid 9681
},
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
},
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,
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,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
17,
17,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26
},
aid2 {
18,
25,
53,
6,
10,
17,
15,
16,
23,
18,
22,
41,
7,
8,
27,
12,
14,
11,
28,
29,
10,
14,
18,
30,
31,
32,
13,
16,
13,
19,
15,
33,
20,
34,
35,
36,
37,
21,
38,
21,
39,
40,
24,
25,
42,
43,
44,
45,
26,
46,
47,
48,
49,
50,
51,
52
},
order {
double,
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,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 8,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 10,
top 14,
bottom 18,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 24,
bottom 25,
below 42,
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
},
conformers {
{
x {
{ 37398, 10, -4 },
{ 28602, 10, -4 },
{ 72719, 10, -4 },
{ 82599, 10, -4 },
{ 46, 10, -1 },
{ 72558, 10, -4 },
{ 63898, 10, -4 },
{ 81219, 10, -4 },
{ 54718, 10, -4 },
{ 63739, 10, -4 },
{ 81219, 10, -4 },
{ 63898, 10, -4 },
{ 72558, 10, -4 },
{ 54798, 10, -4 },
{ 72719, 10, -4 },
{ 87398, 10, -4 },
{ 81436, 10, -4 },
{ 46038, 10, -4 },
{ 54798, 10, -4 },
{ 63739, 10, -4 },
{ 54718, 10, -4 },
{ 3732, 10, -3 },
{ 87212, 10, -4 },
{ 2868, 10, -3 },
{ 37282, 10, -4 },
{ 2, 10, 0 },
{ 79952, 10, -4 },
{ 87324, 10, -4 },
{ 83339, 10, -4 },
{ 54706, 10, -4 },
{ 67748, 10, -4 },
{ 59766, 10, -4 },
{ 49465, 10, -4 },
{ 93576, 10, -4 },
{ 84474, 10, -4 },
{ 86841, 10, -4 },
{ 78399, 10, -4 },
{ 49465, 10, -4 },
{ 63762, 10, -4 },
{ 49337, 10, -4 },
{ 51357, 10, -4 },
{ 37344, 10, -4 },
{ 81711, 10, -4 },
{ 90072, 10, -4 },
{ 92713, 10, -4 },
{ 24712, 10, -4 },
{ 32683, 10, -4 },
{ 43392, 10, -4 },
{ 3938, 10, -3 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 28578, 10, -4 }
},
y {
{ 4805, 10, -4 },
{ 39772, 10, -4 },
{ 4803, 10, -4 },
{ -37099, 10, -4 },
{ 19838, 10, -4 },
{ -5612, 10, -4 },
{ -10612, 10, -4 },
{ -10612, 10, -4 },
{ 4872, 10, -4 },
{ 1008, 10, -3 },
{ -20612, 10, -4 },
{ -20612, 10, -4 },
{ -25612, 10, -4 },
{ -5544, 10, -4 },
{ -36028, 10, -4 },
{ -28396, 10, -4 },
{ 9702, 10, -4 },
{ 9839, 10, -4 },
{ -25681, 10, -4 },
{ -41305, 10, -4 },
{ -36097, 10, -4 },
{ 24805, 10, -4 },
{ -45972, 10, -4 },
{ 19772, 10, -4 },
{ 34805, 10, -4 },
{ 24738, 10, -4 },
{ -1419, 10, -4 },
{ -11689, 10, -4 },
{ -4786, 10, -4 },
{ 11072, 10, -4 },
{ 14809, 10, -4 },
{ 1484, 10, -3 },
{ -8706, 10, -4 },
{ -27879, 10, -4 },
{ 4297, 10, -4 },
{ 1274, 10, -3 },
{ 15107, 10, -4 },
{ -22519, 10, -4 },
{ -47505, 10, -4 },
{ -39176, 10, -4 },
{ 22959, 10, -4 },
{ 18605, 10, -4 },
{ -48831, 10, -4 },
{ -51472, 10, -4 },
{ -43112, 10, -4 },
{ 15007, 10, -4 },
{ 15038, 10, -4 },
{ 33752, 10, -4 },
{ 40639, 10, -4 },
{ 3012, 10, -3 },
{ 27818, 10, -4 },
{ 19357, 10, -4 },
{ 45972, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up
},
aid1 {
4,
4,
6,
9,
11,
11,
12,
12,
13,
15,
19,
20,
22
},
aid2 {
15,
16,
27,
18,
13,
16,
13,
19,
15,
20,
21,
21,
5
}
}
}
}
}
},
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 { 578, 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 4
},
{
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 '00000371E07B30000000000000000000000000000001600000003060
80000000000058C1F000001E00100800000D28E19E063EC0F3CC1200A803357754008280203102
2008D8A13864980A30EAC0D191846008649600D8C8071080C00E80000040001200001000048000
240000000000000000'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)-1-(hydroxymethyl)propyl]-4,7-dimethyl-6,6
a,8,9-tetrahydroindolo[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-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,
9-tetrahydroindolo[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-[(2S)-1-hydr
oxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[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-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,
9-tetrahydroindolo[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)-4,7-dimethyl-N-[(2S)-1-oxidanylbutan-2-yl]-6,6a,8
,9-tetrahydroindolo[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)-4,7-dimethyl-N-[(1S)-1-methylolpropyl]-6,6a,8,9-t
etrahydroindolo[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/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-
7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1
-3H3,(H,22,26)/t14-,15+,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KPJZHOPZRAFDTN-ZRGWGRIASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "353.21032711"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H27N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "353.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C"
},
{
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@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=
C1)C)C"
},
{
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 "353.21032711"
}
},
count {
heavy-atom 26,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}