PC-Compounds ::= {
{
id {
id cid 28693
},
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
},
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,
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,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
22,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
23,
24,
23,
7,
11,
17,
16,
19,
22,
15,
23,
49,
7,
8,
12,
31,
10,
32,
9,
33,
34,
11,
15,
35,
14,
36,
37,
38,
39,
13,
18,
14,
16,
19,
40,
41,
20,
42,
43,
44,
21,
45,
46,
21,
47,
48,
50,
51,
52,
25,
53,
54,
26,
27,
28,
55,
29,
56,
30,
57,
30,
58,
59
},
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 12,
bottom 8,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 6,
bottom 10,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 15,
bottom 11,
below 35,
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
},
conformers {
{
x {
{ 37436, 10, -4 },
{ 28834, 10, -4 },
{ 72873, 10, -4 },
{ 82753, 10, -4 },
{ 46154, 10, -4 },
{ 64052, 10, -4 },
{ 72713, 10, -4 },
{ 54952, 10, -4 },
{ 54872, 10, -4 },
{ 81373, 10, -4 },
{ 63893, 10, -4 },
{ 64052, 10, -4 },
{ 72713, 10, -4 },
{ 81373, 10, -4 },
{ 46193, 10, -4 },
{ 72873, 10, -4 },
{ 81591, 10, -4 },
{ 54952, 10, -4 },
{ 87552, 10, -4 },
{ 63893, 10, -4 },
{ 54872, 10, -4 },
{ 87366, 10, -4 },
{ 37475, 10, -4 },
{ 28757, 10, -4 },
{ 28718, 10, -4 },
{ 37359, 10, -4 },
{ 20038, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 28641, 10, -4 },
{ 56724, 10, -4 },
{ 80106, 10, -4 },
{ 48836, 10, -4 },
{ 52907, 10, -4 },
{ 5486, 10, -3 },
{ 87479, 10, -4 },
{ 83493, 10, -4 },
{ 67902, 10, -4 },
{ 5992, 10, -3 },
{ 40083, 10, -4 },
{ 44094, 10, -4 },
{ 84628, 10, -4 },
{ 86996, 10, -4 },
{ 78553, 10, -4 },
{ 49619, 10, -4 },
{ 9373, 10, -3 },
{ 63917, 10, -4 },
{ 49491, 10, -4 },
{ 51511, 10, -4 },
{ 81865, 10, -4 },
{ 90226, 10, -4 },
{ 92867, 10, -4 },
{ 22647, 10, -4 },
{ 26658, 10, -4 },
{ 4274, 10, -3 },
{ 14681, 10, -4 },
{ 42678, 10, -4 },
{ 14619, 10, -4 },
{ 28617, 10, -4 }
},
y {
{ 22905, 10, -4 },
{ 7872, 10, -4 },
{ -7097, 10, -4 },
{ -48999, 10, -4 },
{ 7939, 10, -4 },
{ -22512, 10, -4 },
{ -17512, 10, -4 },
{ -17444, 10, -4 },
{ -7028, 10, -4 },
{ -22512, 10, -4 },
{ -182, 10, -3 },
{ -32512, 10, -4 },
{ -37512, 10, -4 },
{ -32512, 10, -4 },
{ -2061, 10, -4 },
{ -47928, 10, -4 },
{ -2198, 10, -4 },
{ -37581, 10, -4 },
{ -40296, 10, -4 },
{ -53205, 10, -4 },
{ -47997, 10, -4 },
{ -57871, 10, -4 },
{ 12905, 10, -4 },
{ 27872, 10, -4 },
{ 37872, 10, -4 },
{ 42905, 10, -4 },
{ 42838, 10, -4 },
{ 52905, 10, -4 },
{ 52838, 10, -4 },
{ 57871, 10, -4 },
{ -26819, 10, -4 },
{ -13319, 10, -4 },
{ -1643, 10, -3 },
{ -23297, 10, -4 },
{ -828, 10, -4 },
{ -23589, 10, -4 },
{ -16686, 10, -4 },
{ 2909, 10, -4 },
{ 294, 10, -3 },
{ -1008, 10, -4 },
{ -7896, 10, -4 },
{ -7603, 10, -4 },
{ 84, 10, -3 },
{ 3207, 10, -4 },
{ -34419, 10, -4 },
{ -39779, 10, -4 },
{ -59405, 10, -4 },
{ -51076, 10, -4 },
{ 11059, 10, -4 },
{ -60731, 10, -4 },
{ -63372, 10, -4 },
{ -55012, 10, -4 },
{ 28925, 10, -4 },
{ 22037, 10, -4 },
{ 39826, 10, -4 },
{ 39718, 10, -4 },
{ 56026, 10, -4 },
{ 55917, 10, -4 },
{ 64071, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
7,
9,
12,
12,
13,
13,
14,
16,
18,
20,
25,
25,
26,
27,
28,
29
},
aid2 {
16,
19,
31,
32,
15,
13,
18,
14,
16,
19,
20,
21,
21,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 607, 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 1
},
{
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 5
},
{
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 '00000371E07B30000000000000000000000000000001600000003C60
C1000000000058F1F400001E00100000000D28E19E063EC8F3CC1400A80334675C008280203102
2008D8A0386C990826E2C0F1998C300864D601C8E80790C0E00E80000040001200009000048000
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 "benzyl
N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoli
n-9-yl]methyl]carbamate"
},
{
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 "N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroin
dolo[4,3-fg]quinolin-9-yl]methyl]carbamic acid (phenylmethyl) ester"
},
{
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 "benzyl
N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6<
I>a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate"
},
{
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 "benzyl
N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoli
n-9-yl]methyl]carbamate"
},
{
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 "(phenylmethyl)
N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoli
n-9-yl]methyl]carbamate"
},
{
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 "N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroin
dolo[4,3-fg]quinolin-9-yl]methyl]carbamic acid benzyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3
-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,
11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WZHJKEUHNJHDLS-QTGUNEKASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "403.22597718"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H29N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "403.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5
=CC=CC=C5"
},
{
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 { 465, 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 "403.22597718"
}
},
count {
heavy-atom 30,
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 -1
}
}
}