PC-Compounds ::= {
{
id {
id cid 60193863
},
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,
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
23,
23,
24,
24,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
21,
52,
22,
26,
29,
9,
10,
12,
13,
18,
22,
17,
20,
45,
22,
27,
51,
9,
10,
13,
14,
31,
32,
33,
34,
12,
15,
16,
35,
36,
37,
38,
39,
17,
19,
16,
40,
41,
42,
43,
18,
21,
44,
20,
23,
24,
46,
47,
25,
48,
26,
49,
26,
50,
28,
53,
54,
30,
55,
56,
57,
58,
59,
60,
61,
62
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 5,
top 21,
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
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 98606, 10, -4 },
{ 72626, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 86286, 10, -4 },
{ 91286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 2, 10, 0 },
{ 124587, 10, -4 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 82891, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 81537, 10, -4 },
{ 91036, 10, -4 },
{ 97112, 10, -4 },
{ 92363, 10, -4 },
{ 77995, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 111252, 10, -4 },
{ 103281, 10, -4 },
{ 111942, 10, -4 },
{ 119912, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 127687, 10, -4 },
{ 129957, 10, -4 },
{ 121487, 10, -4 }
},
y {
{ 33301, 10, -4 },
{ 28301, 10, -4 },
{ -3035, 10, -4 },
{ -15841, 10, -4 },
{ 13301, 10, -4 },
{ 16348, 10, -4 },
{ 13301, 10, -4 },
{ -1699, 10, -4 },
{ -877, 10, -3 },
{ -877, 10, -3 },
{ -30841, 10, -4 },
{ -25841, 10, -4 },
{ 3301, 10, -4 },
{ 3301, 10, -4 },
{ -39501, 10, -4 },
{ -30841, 10, -4 },
{ 13301, 10, -4 },
{ 18301, 10, -4 },
{ 254, 10, -4 },
{ 8301, 10, -4 },
{ 28301, 10, -4 },
{ 18301, 10, -4 },
{ -9266, 10, -4 },
{ 7387, 10, -4 },
{ -10419, 10, -4 },
{ -2036, 10, -4 },
{ 18301, 10, -4 },
{ 13301, 10, -4 },
{ -12151, 10, -4 },
{ 18301, 10, -4 },
{ -4386, 10, -4 },
{ -13154, 10, -4 },
{ -13154, 10, -4 },
{ -4386, 10, -4 },
{ -24852, 10, -4 },
{ -24764, 10, -4 },
{ -31667, 10, -4 },
{ -2525, 10, -4 },
{ 4378, 10, -4 },
{ -43486, 10, -4 },
{ -43486, 10, -4 },
{ -32962, 10, -4 },
{ -24735, 10, -4 },
{ 21401, 10, -4 },
{ 22242, 10, -4 },
{ 27225, 10, -4 },
{ 34127, 10, -4 },
{ -14242, 10, -4 },
{ 12448, 10, -4 },
{ -1609, 10, -3 },
{ 7101, 10, -4 },
{ 39501, 10, -4 },
{ 23051, 10, -4 },
{ 23051, 10, -4 },
{ 8552, 10, -4 },
{ 8552, 10, -4 },
{ -9602, 10, -4 },
{ -17803, 10, -4 },
{ -14699, 10, -4 },
{ 12932, 10, -4 },
{ 21401, 10, -4 },
{ 23671, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
14,
14,
18,
19,
19,
20,
23,
24,
25
},
aid2 {
17,
20,
17,
19,
21,
20,
23,
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 { 636, 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 4
},
{
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 3
},
{
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 '00000371F07BB0000000000000000000000018005801600000003C40
0000000000005801F000001E00100800000F2CE19E0633C6F3C99600A803246254008288202122
200899A03E6C988E76E2C4F19B9470286ED61BD8E80790D0F30FA0000002000200004000000400
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)-1
'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-N-propyl-spiro[3,9-dihydro-1
H-pyrido[3,4-b]indole-4,3'-azetidine]-2-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)-1
'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-N-propyl-2-spiro[3,9-dihydro
-1H-pyrido[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)-1'-(cyclopropylmethyl)-1-(hydroxymethyl)-
7-methoxy-N-propylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3&a
pos;-azetidine]-2-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)-1
'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-N-propylspiro[3,9-dihydro-1H
-pyrido[3,4-b]indole-4,3'-azetidine]-2-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)-1
'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-N-propyl-spiro[3,9-dihydro-1
H-pyrido[3,4-b]indole-4,3'-azetidine]-2-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)-1
'-(cyclopropylmethyl)-7-methoxy-1-methylol-N-propyl-spiro[3,9-dihydro-1H-beta-
carboline-4,3'-azetidine]-2-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/C23H32N4O3/c1-3-8-24-22(29)27-14-23(12-26(13-23)1
0-15-4-5-15)20-17-7-6-16(30-2)9-18(17)25-21(20)19(27)11-28/h6-7,9,15,19,25,28H
,3-5,8,10-14H2,1-2H3,(H,24,29)/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WDNLCLORCPVUIT-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "412.24744090"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H32N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "412.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)N1CC2(CN(C2)CC3CC3)C4=C(C1CO)NC5=C4C=CC(=C5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)N1CC2(CN(C2)CC3CC3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)
OC"
},
{
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 { 808, 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 "412.24744090"
}
},
count {
heavy-atom 30,
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
}
}
}