PC-Compounds ::= {
{
id {
id cid 44715304
},
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
},
element {
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23
},
aid2 {
4,
9,
16,
12,
13,
39,
4,
5,
8,
24,
6,
25,
7,
26,
27,
10,
28,
29,
9,
14,
30,
11,
17,
31,
32,
11,
12,
13,
15,
18,
33,
34,
35,
20,
21,
22,
36,
37,
38,
19,
40,
19,
41,
42,
43,
44,
45,
46,
47,
48,
23,
49,
50,
51
},
order {
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 8,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 4,
above 1,
top 3,
bottom 6,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 14,
below 30,
parity any,
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
},
conformers {
{
x {
{ 46681, 10, -4 },
{ 56561, 10, -4 },
{ 3786, 10, -3 },
{ 4652, 10, -3 },
{ 2876, 10, -3 },
{ 5518, 10, -3 },
{ 2868, 10, -3 },
{ 3786, 10, -3 },
{ 377, 10, -2 },
{ 5518, 10, -3 },
{ 4652, 10, -3 },
{ 6136, 10, -3 },
{ 46681, 10, -4 },
{ 2, 10, 0 },
{ 71325, 10, -4 },
{ 55398, 10, -4 },
{ 2876, 10, -3 },
{ 377, 10, -2 },
{ 2868, 10, -3 },
{ 72159, 10, -4 },
{ 7049, 10, -3 },
{ 8129, 10, -3 },
{ 86995, 10, -4 },
{ 32514, 10, -4 },
{ 51913, 10, -4 },
{ 22643, 10, -4 },
{ 26714, 10, -4 },
{ 61286, 10, -4 },
{ 57301, 10, -4 },
{ 28668, 10, -4 },
{ 4171, 10, -3 },
{ 33727, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 58436, 10, -4 },
{ 60803, 10, -4 },
{ 5236, 10, -3 },
{ 59421, 10, -4 },
{ 23427, 10, -4 },
{ 37724, 10, -4 },
{ 23298, 10, -4 },
{ 65981, 10, -4 },
{ 72676, 10, -4 },
{ 78338, 10, -4 },
{ 76668, 10, -4 },
{ 69973, 10, -4 },
{ 64312, 10, -4 },
{ 83931, 10, -4 },
{ 84354, 10, -4 },
{ 93173, 10, -4 }
},
y {
{ 21062, 10, -4 },
{ -20839, 10, -4 },
{ 5647, 10, -4 },
{ 10647, 10, -4 },
{ 10716, 10, -4 },
{ 5647, 10, -4 },
{ 21132, 10, -4 },
{ -4353, 10, -4 },
{ 2634, 10, -3 },
{ -4353, 10, -4 },
{ -9353, 10, -4 },
{ -12136, 10, -4 },
{ -19768, 10, -4 },
{ 26098, 10, -4 },
{ -11302, 10, -4 },
{ 25962, 10, -4 },
{ -9421, 10, -4 },
{ -25045, 10, -4 },
{ -19837, 10, -4 },
{ -21267, 10, -4 },
{ -1337, 10, -4 },
{ -10467, 10, -4 },
{ -1868, 10, -3 },
{ 2506, 10, -4 },
{ 13706, 10, -4 },
{ 1173, 10, -3 },
{ 4863, 10, -4 },
{ 4571, 10, -4 },
{ 11474, 10, -4 },
{ 27332, 10, -4 },
{ 31069, 10, -4 },
{ 311, 10, -2 },
{ 3148, 10, -3 },
{ 29178, 10, -4 },
{ 20717, 10, -4 },
{ 20557, 10, -4 },
{ 29, 10, -1 },
{ 31367, 10, -4 },
{ -2634, 10, -3 },
{ -6259, 10, -4 },
{ -31245, 10, -4 },
{ -22916, 10, -4 },
{ -21784, 10, -4 },
{ -27445, 10, -4 },
{ -20749, 10, -4 },
{ -819, 10, -4 },
{ 4842, 10, -4 },
{ -1854, 10, -4 },
{ -4858, 10, -4 },
{ -24289, 10, -4 },
{ -18163, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
4,
7,
8,
8,
10,
10,
11,
13,
17,
18
},
aid2 {
12,
13,
5,
6,
14,
11,
17,
11,
12,
13,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 471, 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 1
},
{
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 2
},
{
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 '00000371E07B00000000000000000000000000000001600000003C60
80000000000058F1F000001C00100000000F28C11E0432C0F3C99000A003246244008280202102
200899203864980820E2C09191842008609000C8C8071080C00F80000040001200009000048000
240000000000000000'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 "5-(1,1-dimethylallyl)-7,9-dimethyl-6,6a,8,9,10,10a-hexahyd
ro-4H-indolo[4,3-fg]quinoline"
},
{
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 "7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hex
ahydro-4H-indolo[4,3-fg]quinoline"
},
{
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 "7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,
10a-hexahydro-4H-indolo[4,3-fg]quinoline"
},
{
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 "7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hex
ahydro-4H-indolo[4,3-fg]quinoline"
},
{
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 "7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hex
ahydro-4H-indolo[4,3-fg]quinoline"
},
{
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 "5-(1,1-dimethylallyl)-7,9-dimethyl-6,6a,8,9,10,10a-hexahyd
ro-4H-indolo[4,3-fg]quinoline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H28N2/c1-6-21(3,4)20-16-11-18-15(10-13(2)12-23
(18)5)14-8-7-9-17(22-20)19(14)16/h6-9,13,15,18,22H,1,10-12H2,2-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GXEMWNLJOIOIIM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "308.225248902"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H28N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "308.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C(CC3=C(NC4=CC=CC2=C34)C(C)(C)C=C)N(C1)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C(CC3=C(NC4=CC=CC2=C34)C(C)(C)C=C)N(C1)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 19, 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 "308.225248902"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}