PC-Compounds ::= {
{
id {
id cid 9576788
},
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
},
element {
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
19,
20,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25
},
aid2 {
10,
19,
8,
38,
22,
44,
9,
15,
20,
6,
18,
45,
46,
8,
10,
11,
12,
9,
13,
14,
26,
18,
27,
15,
28,
29,
16,
19,
17,
30,
31,
16,
32,
33,
34,
35,
21,
18,
36,
37,
22,
24,
39,
40,
23,
41,
23,
42,
25,
43,
47,
48
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 11,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 7,
bottom 9,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 8,
bottom 14,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 18,
bottom 7,
below 27,
parity counterclockwise,
type tetrahedral
},
planar {
left 5,
ltop -1,
lbottom 6,
right 18,
rtop 10,
rbottom 17,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 27683, 10, -4 },
{ 56931, 10, -4 },
{ 25369, 10, -4 },
{ 66976, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 42266, 10, -4 },
{ 50503, 10, -4 },
{ 58739, 10, -4 },
{ 3403, 10, -3 },
{ 47761, 10, -4 },
{ 42266, 10, -4 },
{ 50503, 10, -4 },
{ 58739, 10, -4 },
{ 61288, 10, -4 },
{ 50503, 10, -4 },
{ 42266, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 73788, 10, -4 },
{ 50503, 10, -4 },
{ 3403, 10, -3 },
{ 42266, 10, -4 },
{ 83534, 10, -4 },
{ 90346, 10, -4 },
{ 61653, 10, -4 },
{ 25865, 10, -4 },
{ 49129, 10, -4 },
{ 42165, 10, -4 },
{ 52623, 10, -4 },
{ 56608, 10, -4 },
{ 64845, 10, -4 },
{ 6086, 10, -3 },
{ 67209, 10, -4 },
{ 60358, 10, -4 },
{ 38281, 10, -4 },
{ 46252, 10, -4 },
{ 58008, 10, -4 },
{ 68584, 10, -4 },
{ 76204, 10, -4 },
{ 55872, 10, -4 },
{ 42266, 10, -4 },
{ 85353, 10, -4 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 30739, 10, -4 },
{ 88526, 10, -4 },
{ 96388, 10, -4 }
},
y {
{ 3978, 10, -4 },
{ -13721, 10, -4 },
{ 27472, 10, -4 },
{ -6061, 10, -4 },
{ -20572, 10, -4 },
{ -30572, 10, -4 },
{ -1305, 10, -4 },
{ -6061, 10, -4 },
{ -1305, 10, -4 },
{ -6061, 10, -4 },
{ 5669, 10, -4 },
{ 8205, 10, -4 },
{ -15572, 10, -4 },
{ 8205, 10, -4 },
{ 5669, 10, -4 },
{ 12961, 10, -4 },
{ -20327, 10, -4 },
{ -15572, 10, -4 },
{ 12961, 10, -4 },
{ -13382, 10, -4 },
{ 22472, 10, -4 },
{ 22472, 10, -4 },
{ 27227, 10, -4 },
{ -11144, 10, -4 },
{ -18465, 10, -4 },
{ -929, 10, -3 },
{ -8425, 10, -4 },
{ 11716, 10, -4 },
{ 8337, 10, -4 },
{ -21398, 10, -4 },
{ -14495, 10, -4 },
{ 7129, 10, -4 },
{ 14031, 10, -4 },
{ 7507, 10, -4 },
{ 11799, 10, -4 },
{ -25076, 10, -4 },
{ -25076, 10, -4 },
{ -19827, 10, -4 },
{ -16753, 10, -4 },
{ -19092, 10, -4 },
{ 25572, 10, -4 },
{ 33427, 10, -4 },
{ -5217, 10, -4 },
{ 33672, 10, -4 },
{ -33672, 10, -4 },
{ -33672, 10, -4 },
{ -24392, 10, -4 },
{ -17077, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
12,
12,
16,
19,
21,
22
},
aid2 {
11,
2,
26,
27,
16,
19,
21,
22,
23,
23
}
}
}
}
}
},
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 { 625, 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 6
},
{
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 3
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B30000000000000000000000000000001200000003C60
C1000000160048F10000001E00180800000E7CE19806300683020600A003206200048208002020
000888003E88880F262286B11B867823A5C0119BB807F0F0FF0FA000010000184000D000069000
34A000000000000000'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 "(4R,4aS,7aR,12bS)-3-allyl-4a,9-dihydroxy-2,4,5,6,7a,13-hex
ahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one hydrazone"
},
{
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 "(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,
13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one hydrazone"
},
{
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 "(4R,4aS,7E,7aR,1
2bS)-7-hydrazinylidene-3-prop-2-enyl-2,4,5,6,7a,13-hexahy
dro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol"
},
{
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 "(4R,4aS,7E,7aR,12bS)-7-hydrazinylidene-3-prop-2-enyl-2,4,5
,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol"
},
{
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 "(4R,4aS,7E,7aR,12bS)-7-diazanylidene-3-prop-2-enyl-2,4,5,6
,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol"
},
{
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 "(4R,4aS,7aR,12bS)-3-allyl-4a,9-dihydroxy-2,4,5,6,7a,13-hex
ahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one hydrazone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H23N3O3/c1-2-8-22-9-7-18-15-11-3-4-13(23)16(15
)25-17(18)12(21-20)5-6-19(18,24)14(22)10-11/h2-4,14,17,23-24H,1,5-10,20H2/b21-
12+/t14-,17+,18+,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XQQRNWNMEFUSMN-UTWDOOMRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "341.17394160"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H23N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "341.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C=CCN1CCC23C4C(=NN)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C=CCN1CC[C@]23[C@@H]4/C(=N/N)/CC[C@]2([C@H]1CC5=C3C(=C(C=C
5)O)O4)O"
},
{
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 { 913, 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 "341.17394160"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}