PC-Compounds ::= {
{
id {
id cid 6450479
},
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
},
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,
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,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33
},
aid2 {
34,
62,
35,
63,
34,
35,
9,
11,
14,
12,
23,
24,
15,
16,
14,
26,
10,
36,
37,
12,
38,
39,
13,
17,
40,
41,
15,
18,
16,
19,
22,
20,
42,
21,
43,
27,
28,
21,
44,
45,
25,
46,
47,
48,
49,
50,
51,
52,
26,
53,
54,
29,
55,
30,
56,
31,
57,
31,
58,
59,
33,
34,
60,
35,
61
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 32,
ltop 34,
lbottom 60,
right 33,
rtop 61,
rbottom 35,
parity opposite,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 138391, 10, -4 },
{ 95089, 10, -4 },
{ 12973, 10, -3 },
{ 10375, 10, -3 },
{ 34747, 10, -4 },
{ 52068, 10, -4 },
{ 39748, 10, -4 },
{ 51283, 10, -4 },
{ 34747, 10, -4 },
{ 43408, 10, -4 },
{ 25738, 10, -4 },
{ 43407, 10, -4 },
{ 23513, 10, -4 },
{ 43757, 10, -4 },
{ 29747, 10, -4 },
{ 45982, 10, -4 },
{ 18212, 10, -4 },
{ 13608, 10, -4 },
{ 25409, 10, -4 },
{ 8235, 10, -4 },
{ 5917, 10, -4 },
{ 55887, 10, -4 },
{ 52068, 10, -4 },
{ 60728, 10, -4 },
{ 63578, 10, -4 },
{ 61259, 10, -4 },
{ 31042, 10, -4 },
{ 15437, 10, -4 },
{ 26703, 10, -4 },
{ 11098, 10, -4 },
{ 16731, 10, -4 },
{ 12107, 10, -3 },
{ 11241, 10, -3 },
{ 12973, 10, -3 },
{ 10375, 10, -3 },
{ 28642, 10, -4 },
{ 32627, 10, -4 },
{ 49513, 10, -4 },
{ 45528, 10, -4 },
{ 37302, 10, -4 },
{ 41287, 10, -4 },
{ 19662, 10, -4 },
{ 12298, 10, -4 },
{ 3707, 10, -4 },
{ 0, 10, 0 },
{ 57197, 10, -4 },
{ 45868, 10, -4 },
{ 52068, 10, -4 },
{ 58268, 10, -4 },
{ 63828, 10, -4 },
{ 66097, 10, -4 },
{ 57628, 10, -4 },
{ 69495, 10, -4 },
{ 65788, 10, -4 },
{ 37225, 10, -4 },
{ 11944, 10, -4 },
{ 30196, 10, -4 },
{ 4915, 10, -4 },
{ 14041, 10, -4 },
{ 12107, 10, -3 },
{ 11241, 10, -3 },
{ 14376, 10, -3 },
{ 8972, 10, -3 }
},
y {
{ 47861, 10, -4 },
{ 52861, 10, -4 },
{ 62861, 10, -4 },
{ 37861, 10, -4 },
{ 462, 10, -2 },
{ 162, 10, -2 },
{ 68106, 10, -4 },
{ 43337, 10, -4 },
{ 362, 10, -2 },
{ 312, 10, -2 },
{ 50539, 10, -4 },
{ 212, 10, -2 },
{ 60288, 10, -4 },
{ 50539, 10, -4 },
{ 68107, 10, -4 },
{ 60288, 10, -4 },
{ 43337, 10, -4 },
{ 63512, 10, -4 },
{ 77116, 10, -4 },
{ 46331, 10, -4 },
{ 56486, 10, -4 },
{ 63511, 10, -4 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 56486, 10, -4 },
{ 4633, 10, -3 },
{ 85379, 10, -4 },
{ 77864, 10, -4 },
{ 94388, 10, -4 },
{ 86873, 10, -4 },
{ 95136, 10, -4 },
{ 47861, 10, -4 },
{ 52861, 10, -4 },
{ 52861, 10, -4 },
{ 47861, 10, -4 },
{ 37277, 10, -4 },
{ 30374, 10, -4 },
{ 30123, 10, -4 },
{ 37026, 10, -4 },
{ 22277, 10, -4 },
{ 15374, 10, -4 },
{ 37309, 10, -4 },
{ 69572, 10, -4 },
{ 42096, 10, -4 },
{ 58336, 10, -4 },
{ 69572, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 15831, 10, -4 },
{ 243, 10, -2 },
{ 26569, 10, -4 },
{ 58336, 10, -4 },
{ 42096, 10, -4 },
{ 84915, 10, -4 },
{ 72741, 10, -4 },
{ 99511, 10, -4 },
{ 87337, 10, -4 },
{ 100722, 10, -4 },
{ 41661, 10, -4 },
{ 59061, 10, -4 },
{ 50961, 10, -4 },
{ 49761, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
11,
11,
13,
14,
16,
17,
18,
19,
19,
20,
22,
25,
27,
28,
29,
30
},
aid2 {
14,
26,
13,
17,
18,
16,
22,
20,
21,
27,
28,
21,
25,
26,
29,
30,
31,
31
}
}
}
}
}
},
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 { 616, 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 8
},
{
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 2
},
{
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 7
},
{
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 '00000371E07BB8000000000000000000000000000000000000003C60
8000040000000001D000001E00000800000C08C19A043FF893081200A80336F76C008280293112
2009D8203874D88864E2C0D991943008688002C8D9A71080C00E00000000000200000000000000
040000000000000000'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 "N,N-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11
-yl)propan-1-amine;fumaric acid"
},
{
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 "(E)-2-butenedioic
acid;N,N-dimethyl-3-(6-phenyl-11-pyrido[2,3-b][1,4]benzodiazepinyl)-1-propana
mine"
},
{
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 "(E)-but-2-enedioic
acid;N,N-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11
-yl)propan-1-amine"
},
{
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 "(E)-but-2-enedioic
acid;N,N-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-a
mine"
},
{
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 "(E)-but-2-enedioic
acid;N,N-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-a
mine"
},
{
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 "dimethyl-[3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl
)propyl]amine;fumaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H24N4.C4H4O4/c1-26(2)16-9-17-27-21-14-7-6-12-1
9(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27;5-3(6)1-2-4(7)8/h3-8,10-15
H,9,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "USQAILMOWHOBTK-WLHGVMLRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "472.21105539"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H28N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "472.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCCN1C2=CC=CC=C2C(=NC3=C1N=CC=C3)C4=CC=CC=C4.C(=CC(=O
)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCCN1C2=CC=CC=C2C(=NC3=C1N=CC=C3)C4=CC=CC=C4.C(=C/C(=
O)O)\C(=O)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 { 106, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "472.21105539"
}
},
count {
heavy-atom 35,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}