PC-Compounds ::= {
{
id {
id cid 442021
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
28,
28,
28,
29,
29,
29
},
aid2 {
16,
24,
21,
26,
28,
27,
29,
9,
15,
18,
8,
19,
21,
8,
9,
13,
14,
10,
30,
12,
31,
11,
16,
32,
12,
17,
33,
34,
35,
15,
36,
37,
19,
22,
38,
39,
20,
40,
18,
23,
41,
42,
25,
21,
43,
44,
26,
45,
24,
46,
47,
48,
27,
49,
27,
50,
51,
52,
53,
54,
55
},
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 13,
bottom 9,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 10,
bottom 7,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 12,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 16,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 17,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 20,
bottom 10,
below 40,
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
},
conformers {
{
x {
{ 85342, 10, -4 },
{ 52671, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 75417, 10, -4 },
{ 61331, 10, -4 },
{ 69335, 10, -4 },
{ 69335, 10, -4 },
{ 77339, 10, -4 },
{ 77339, 10, -4 },
{ 85342, 10, -4 },
{ 85342, 10, -4 },
{ 62467, 10, -4 },
{ 53328, 10, -4 },
{ 66226, 10, -4 },
{ 77339, 10, -4 },
{ 93945, 10, -4 },
{ 93587, 10, -4 },
{ 53328, 10, -4 },
{ 69335, 10, -4 },
{ 61331, 10, -4 },
{ 45324, 10, -4 },
{ 97078, 10, -4 },
{ 9256, 10, -3 },
{ 45324, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 69361, 10, -4 },
{ 84763, 10, -4 },
{ 847, 10, -2 },
{ 92365, 10, -4 },
{ 91448, 10, -4 },
{ 87463, 10, -4 },
{ 57098, 10, -4 },
{ 58823, 10, -4 },
{ 67515, 10, -4 },
{ 60329, 10, -4 },
{ 77265, 10, -4 },
{ 99738, 10, -4 },
{ 95243, 10, -4 },
{ 6535, 10, -3 },
{ 7332, 10, -3 },
{ 45324, 10, -4 },
{ 103278, 10, -4 },
{ 91625, 10, -4 },
{ 98451, 10, -4 },
{ 45324, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -20573, 10, -4 },
{ -20952, 10, -4 },
{ 12152, 10, -4 },
{ -709, 10, -3 },
{ 20813, 10, -4 },
{ -6711, 10, -4 },
{ 7152, 10, -4 },
{ -209, 10, -3 },
{ 11773, 10, -4 },
{ -6711, 10, -4 },
{ -209, 10, -3 },
{ 7152, 10, -4 },
{ 13336, 10, -4 },
{ 7152, 10, -4 },
{ 21779, 10, -4 },
{ -15952, 10, -4 },
{ -5466, 10, -4 },
{ 128, 10, -2 },
{ -209, 10, -3 },
{ -20573, 10, -4 },
{ -15952, 10, -4 },
{ 11773, 10, -4 },
{ -11845, 10, -4 },
{ -20471, 10, -4 },
{ -6711, 10, -4 },
{ 7152, 10, -4 },
{ -209, 10, -3 },
{ 22152, 10, -4 },
{ -209, 10, -3 },
{ -1059, 10, -3 },
{ 15912, 10, -4 },
{ -10961, 10, -4 },
{ 2699, 10, -4 },
{ 6076, 10, -4 },
{ 12978, 10, -4 },
{ 16436, 10, -4 },
{ 832, 10, -3 },
{ 27843, 10, -4 },
{ 23695, 10, -4 },
{ -24452, 10, -4 },
{ 12024, 10, -4 },
{ 18775, 10, -4 },
{ -25323, 10, -4 },
{ -25323, 10, -4 },
{ 17973, 10, -4 },
{ -11925, 10, -4 },
{ -266, 10, -2 },
{ -22403, 10, -4 },
{ -12911, 10, -4 },
{ 22152, 10, -4 },
{ 28352, 10, -4 },
{ 22152, 10, -4 },
{ 328, 10, -3 },
{ 101, 10, -3 },
{ -7459, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
11,
14,
14,
16,
19,
22,
25,
26
},
aid2 {
14,
30,
31,
32,
33,
19,
22,
40,
25,
26,
27,
27
}
}
}
}
}
},
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 { 785, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 '00000371E07B3800000000000000000000000000000162C000003C78
81000400000058010000001E00000000000F3CE1980632C6830004008802255250008208002122
000088010EEC880D2636C4F19B86302A66E619CAE807B8D9F39FA040010200024000D080068408
248000000000000000'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 "(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,1
3a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrr
olo[2,3-h]quinolin-14-one"
},
{
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 "(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,1
3a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrr
olo[2,3-h]quinolin-14-one"
},
{
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 "(4aR,5aS,8aR,13<
I>aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-
4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one"
},
{
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 "(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,1
3a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrr
olo[2,3-h]quinolin-14-one"
},
{
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 "(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,1
3a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrr
olo[2,3-h]quinolin-14-one"
},
{
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 "(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,1
3a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrr
olo[2,3-h]quinolin-14-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26
)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,
21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,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 "RRKTZKIUPZVBMF-IBTVXLQLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 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 "394.18925731"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H26N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "394.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C
(=O)C[C@@H]7OCC=C6C5)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 512, 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 "394.18925731"
}
},
count {
heavy-atom 29,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}