PC-Compounds ::= {
{
id {
id cid 23723566
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
28,
28
},
aid2 {
27,
5,
9,
14,
7,
16,
45,
26,
27,
54,
6,
7,
29,
11,
12,
13,
8,
10,
15,
10,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
17,
43,
44,
16,
18,
19,
22,
23,
20,
46,
21,
47,
21,
48,
49,
24,
50,
25,
51,
26,
52,
26,
53,
28,
55,
56,
57
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 6,
bottom 7,
below 29,
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,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 120027, 10, -4 },
{ 70547, 10, -4 },
{ 45274, 10, -4 },
{ 1072, 10, -2 },
{ 63518, 10, -4 },
{ 66498, 10, -4 },
{ 53364, 10, -4 },
{ 50274, 10, -4 },
{ 67328, 10, -4 },
{ 57123, 10, -4 },
{ 69478, 10, -4 },
{ 76044, 10, -4 },
{ 56952, 10, -4 },
{ 80321, 10, -4 },
{ 40274, 10, -4 },
{ 37183, 10, -4 },
{ 8704, 10, -3 },
{ 33424, 10, -4 },
{ 27029, 10, -4 },
{ 23219, 10, -4 },
{ 2, 10, 0 },
{ 96814, 10, -4 },
{ 83987, 10, -4 },
{ 103534, 10, -4 },
{ 90707, 10, -4 },
{ 10048, 10, -3 },
{ 116974, 10, -4 },
{ 123693, 10, -4 },
{ 6957, 10, -3 },
{ 67513, 10, -4 },
{ 73466, 10, -4 },
{ 51824, 10, -4 },
{ 59387, 10, -4 },
{ 75396, 10, -4 },
{ 71325, 10, -4 },
{ 6356, 10, -3 },
{ 74196, 10, -4 },
{ 81962, 10, -4 },
{ 77891, 10, -4 },
{ 588, 10, -2 },
{ 51034, 10, -4 },
{ 55105, 10, -4 },
{ 85566, 10, -4 },
{ 77976, 10, -4 },
{ 45274, 10, -4 },
{ 35408, 10, -4 },
{ 25182, 10, -4 },
{ 19088, 10, -4 },
{ 1394, 10, -3 },
{ 98707, 10, -4 },
{ 77928, 10, -4 },
{ 109593, 10, -4 },
{ 88814, 10, -4 },
{ 105307, 10, -4 },
{ 119102, 10, -4 },
{ 12786, 10, -3 },
{ 128285, 10, -4 }
},
y {
{ -12551, 10, -4 },
{ 3316, 10, -4 },
{ 14558, 10, -4 },
{ -2419, 10, -3 },
{ 11002, 10, -4 },
{ 20548, 10, -4 },
{ 868, 10, -3 },
{ -831, 10, -4 },
{ -6591, 10, -4 },
{ -8678, 10, -4 },
{ 30094, 10, -4 },
{ 17568, 10, -4 },
{ 23528, 10, -4 },
{ 5432, 10, -4 },
{ -831, 10, -4 },
{ 868, 10, -3 },
{ -1973, 10, -4 },
{ -8678, 10, -4 },
{ 11002, 10, -4 },
{ -6591, 10, -4 },
{ 3316, 10, -4 },
{ 144, 10, -4 },
{ -11496, 10, -4 },
{ -7262, 10, -4 },
{ -18901, 10, -4 },
{ -16784, 10, -4 },
{ -22073, 10, -4 },
{ -29479, 10, -4 },
{ 1235, 10, -3 },
{ -12788, 10, -4 },
{ -7469, 10, -4 },
{ -11896, 10, -4 },
{ -1445, 10, -3 },
{ 28246, 10, -4 },
{ 36012, 10, -4 },
{ 31941, 10, -4 },
{ 1165, 10, -3 },
{ 15721, 10, -4 },
{ 23486, 10, -4 },
{ 29447, 10, -4 },
{ 25376, 10, -4 },
{ 1761, 10, -3 },
{ 8738, 10, -4 },
{ 11172, 10, -4 },
{ 20758, 10, -4 },
{ -14552, 10, -4 },
{ 16921, 10, -4 },
{ -11214, 10, -4 },
{ 4628, 10, -4 },
{ 6048, 10, -4 },
{ -12808, 10, -4 },
{ -595, 10, -3 },
{ -24805, 10, -4 },
{ -30094, 10, -4 },
{ -33645, 10, -4 },
{ -3407, 10, -3 },
{ -25312, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
7,
8,
15,
15,
16,
17,
17,
18,
19,
20,
22,
23,
24,
25
},
aid2 {
7,
16,
6,
8,
15,
16,
18,
19,
22,
23,
20,
21,
21,
24,
25,
26,
26
}
}
}
}
}
},
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 { 549, 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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B20000000000000000000000000000001600000003C60
8000000000005801F400001E00100000000E28C19E0432C0F3C99000A803257254008280202102
200899203864980860E2C09191942008609400C8C8071080C00F88000000000200001000000000
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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2
-yl)methyl]phenyl]acetamide"
},
{
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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2
-yl)methyl]phenyl]acetamide"
},
{
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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido
[3,4-b]indol-2-yl)methyl]phenyl]acetamide"
},
{
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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2
-yl)methyl]phenyl]acetamide"
},
{
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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2
-yl)methyl]phenyl]ethanamide"
},
{
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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydro-beta-carbolin-2-yl)
methyl]phenyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H29N3O/c1-16(28)25-18-11-9-17(10-12-18)15-27-1
4-13-20-19-7-5-6-8-21(19)26-22(20)23(27)24(2,3)4/h5-12,23,26H,13-15H2,1-4H3,(H
,25,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZXRXZGRSZBBFGN-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 { 44, 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 "375.231062557"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H29N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "375.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1=CC=C(C=C1)CN2CCC3=C(C2C(C)(C)C)NC4=CC=CC=C34"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1=CC=C(C=C1)CN2CCC3=C(C2C(C)(C)C)NC4=CC=CC=C34"
},
{
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 { 481, 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 "375.231062557"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}