PC-Compounds ::= {
{
id {
id cid 60184319
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
24,
24,
25,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
36,
36,
36
},
aid2 {
22,
60,
23,
28,
32,
35,
36,
10,
15,
16,
11,
12,
23,
17,
21,
25,
23,
29,
59,
10,
11,
12,
13,
37,
38,
39,
40,
41,
42,
17,
20,
16,
18,
19,
43,
17,
22,
44,
45,
46,
19,
47,
48,
49,
50,
21,
24,
26,
51,
52,
27,
53,
54,
55,
56,
28,
57,
28,
58,
30,
31,
33,
61,
34,
62,
63,
64,
65,
35,
66,
35,
67,
68,
69,
70
},
order {
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 5,
top 22,
bottom 17,
below 44,
parity counterclockwise,
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,
63,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 81286, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 63966, 10, -4 },
{ 98606, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 103607, 10, -4 },
{ 108607, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 51397, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 2, 10, 0 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 100211, 10, -4 },
{ 77995, 10, -4 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 98857, 10, -4 },
{ 108356, 10, -4 },
{ 114433, 10, -4 },
{ 109683, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 54128, 10, -4 },
{ 5729, 10, -3 },
{ 49471, 10, -4 },
{ 45504, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 86655, 10, -4 },
{ 81286, 10, -4 },
{ 95316, 10, -4 },
{ 67256, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 95316, 10, -4 },
{ 67256, 10, -4 },
{ 86846, 10, -4 },
{ 95316, 10, -4 },
{ 93046, 10, -4 }
},
y {
{ 51471, 10, -4 },
{ -12671, 10, -4 },
{ 15135, 10, -4 },
{ -52671, 10, -4 },
{ 31471, 10, -4 },
{ 2329, 10, -4 },
{ 34518, 10, -4 },
{ -12671, 10, -4 },
{ 16471, 10, -4 },
{ 21471, 10, -4 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ 21471, 10, -4 },
{ 31471, 10, -4 },
{ 36471, 10, -4 },
{ 36471, 10, -4 },
{ 31471, 10, -4 },
{ 22811, 10, -4 },
{ 31471, 10, -4 },
{ 18424, 10, -4 },
{ 26471, 10, -4 },
{ 46471, 10, -4 },
{ -7671, 10, -4 },
{ 8904, 10, -4 },
{ 44024, 10, -4 },
{ 25556, 10, -4 },
{ 7751, 10, -4 },
{ 16134, 10, -4 },
{ -22671, 10, -4 },
{ -27671, 10, -4 },
{ -27671, 10, -4 },
{ 6019, 10, -4 },
{ -37671, 10, -4 },
{ -37671, 10, -4 },
{ -42671, 10, -4 },
{ -57671, 10, -4 },
{ 15645, 10, -4 },
{ 22548, 10, -4 },
{ 13784, 10, -4 },
{ 5016, 10, -4 },
{ 5016, 10, -4 },
{ 13784, 10, -4 },
{ 3746, 10, -3 },
{ 39571, 10, -4 },
{ 4122, 10, -3 },
{ 4122, 10, -3 },
{ 18826, 10, -4 },
{ 18826, 10, -4 },
{ 2935, 10, -3 },
{ 37577, 10, -4 },
{ 52297, 10, -4 },
{ 45394, 10, -4 },
{ 3927, 10, -4 },
{ 4595, 10, -3 },
{ 49917, 10, -4 },
{ 42098, 10, -4 },
{ 30617, 10, -4 },
{ 208, 10, -3 },
{ -9571, 10, -4 },
{ 57671, 10, -4 },
{ -24571, 10, -4 },
{ -24571, 10, -4 },
{ 8568, 10, -4 },
{ 367, 10, -4 },
{ 3471, 10, -4 },
{ -40771, 10, -4 },
{ -40771, 10, -4 },
{ -6304, 10, -3 },
{ -60771, 10, -4 },
{ -52302, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
13,
13,
15,
20,
20,
21,
24,
26,
27,
29,
29,
30,
31,
33,
34
},
aid2 {
17,
21,
17,
20,
22,
21,
24,
26,
27,
28,
28,
30,
31,
33,
34,
35,
35
}
}
}
}
}
},
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 { 794, 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 5
},
{
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 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 '00000371F07BB8000000000000000000000018005801600000003C60
8000000000005801F400001E00100800000F2CE19E0633C6F3CC1600A803246254008288202122
2008D8203E6C988E76E2C4F19B9470286ED61BD8E827B0D0F30FA0400002000200004080000400
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 "(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-N-(
4-methoxyphenyl)-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3
'-azetidine]-1'-carboxamide"
},
{
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 "(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-N-(
4-methoxyphenyl)-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3
'-azetidine]carboxamide"
},
{
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 "(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-meth
oxy-N-(4-methoxyphenyl)-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,
3'-azetidine]-1'-carboxamide"
},
{
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 "(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-N-(
4-methoxyphenyl)-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3
'-azetidine]-1'-carboxamide"
},
{
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 "(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-N-(
4-methoxyphenyl)-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3
'-azetidine]-1'-carboxamide"
},
{
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 "(1R)-2-(cyclopropylmethyl)-7-methoxy-N-(4-methoxyphenyl)-9
-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-1
'-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H34N4O4/c1-30-23-12-21(36-3)10-11-22(23)25-26(
30)24(14-33)31(13-18-4-5-18)15-28(25)16-32(17-28)27(34)29-19-6-8-20(35-2)9-7-1
9/h6-12,18,24,33H,4-5,13-17H2,1-3H3,(H,29,34)/t24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JGPIKGVLZOIQGX-DEOSSOPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "490.25800558"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H34N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "490.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CN(C4)C(=O)NC5=CC=C(C=C5)
OC)CC6CC6)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)NC5=CC=C(
C=C5)OC)CC6CC6)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 { 792, 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 "490.25800558"
}
},
count {
heavy-atom 36,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}