PC-Compounds ::= {
{
id {
id cid 53355472
},
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
},
element {
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
10,
7,
10,
23,
5,
8,
11,
18,
19,
6,
9,
10,
11,
8,
12,
13,
14,
15,
24,
16,
25,
17,
26,
20,
27,
21,
28,
17,
29,
30,
31,
32,
33,
34,
35,
36,
22,
37,
22,
38,
39
},
order {
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop 5,
lbottom 10,
right 11,
rtop 4,
rbottom 24,
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
},
conformers {
{
x {
{ 45161, 10, -4 },
{ 61145, 10, -4 },
{ 61145, 10, -4 },
{ 2766, 10, -3 },
{ 51396, 10, -4 },
{ 47057, 10, -4 },
{ 68964, 10, -4 },
{ 68964, 10, -4 },
{ 51646, 10, -4 },
{ 51396, 10, -4 },
{ 37057, 10, -4 },
{ 77903, 10, -4 },
{ 77903, 10, -4 },
{ 43112, 10, -4 },
{ 60428, 10, -4 },
{ 86964, 10, -4 },
{ 86964, 10, -4 },
{ 2, 10, 0 },
{ 25925, 10, -4 },
{ 43362, 10, -4 },
{ 60678, 10, -4 },
{ 52144, 10, -4 },
{ 62525, 10, -4 },
{ 33957, 10, -4 },
{ 77832, 10, -4 },
{ 77832, 10, -4 },
{ 37667, 10, -4 },
{ 65719, 10, -4 },
{ 92321, 10, -4 },
{ 92321, 10, -4 },
{ 23986, 10, -4 },
{ 15251, 10, -4 },
{ 16014, 10, -4 },
{ 19819, 10, -4 },
{ 24848, 10, -4 },
{ 3203, 10, -3 },
{ 38071, 10, -4 },
{ 66122, 10, -4 },
{ 52299, 10, -4 }
},
y {
{ 27688, 10, -4 },
{ 22095, 10, -4 },
{ -374, 10, -4 },
{ 744, 10, -3 },
{ 1851, 10, -4 },
{ 1086, 10, -3 },
{ 1586, 10, -3 },
{ 586, 10, -3 },
{ -8146, 10, -4 },
{ 1987, 10, -3 },
{ 1086, 10, -3 },
{ 21207, 10, -4 },
{ 514, 10, -4 },
{ -1336, 10, -3 },
{ -12928, 10, -4 },
{ 16069, 10, -4 },
{ 5652, 10, -4 },
{ 13868, 10, -4 },
{ -2408, 10, -4 },
{ -23357, 10, -4 },
{ -22925, 10, -4 },
{ -2814, 10, -3 },
{ 2814, 10, -3 },
{ 1623, 10, -3 },
{ 27407, 10, -4 },
{ -5686, 10, -4 },
{ -10395, 10, -4 },
{ -9695, 10, -4 },
{ 19189, 10, -4 },
{ 2532, 10, -4 },
{ 18618, 10, -4 },
{ 17854, 10, -4 },
{ 9119, 10, -4 },
{ -1332, 10, -4 },
{ -8514, 10, -4 },
{ -3485, 10, -4 },
{ -2659, 10, -3 },
{ -25891, 10, -4 },
{ -34338, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
9,
12,
13,
14,
15,
16,
20,
21
},
aid2 {
8,
12,
13,
14,
15,
16,
17,
20,
21,
17,
22,
22
}
}
}
}
}
},
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 { 475, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B20000000000000000000000000000000000000003060
00000400000000014000001E00100000000C08C1980432C083C00000A803257654008200002102
000888012874D80860B2C09191942008609400C8C8C71888808E00000000000000200000000000
000040000000000000'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 "(3E)-3-(dimethylaminomethylene)-4-phenyl-1H-1,5-benzodiaze
pin-2-one"
},
{
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 "(3E)-3-(dimethylaminomethylidene)-4-phenyl-1H-1,5-benzodia
zepin-2-one"
},
{
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 "(3E)-3-(dimethylaminomethylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one"
},
{
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 "(3E)-3-(dimethylaminomethylidene)-4-phenyl-1H-1,5-benzodia
zepin-2-one"
},
{
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 "(3E)-3-(dimethylaminomethylidene)-4-phenyl-1H-1,5-benzodia
zepin-2-one"
},
{
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 "(3E)-3-(dimethylaminomethylene)-4-phenyl-1H-1,5-benzodiaze
pin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H17N3O/c1-21(2)12-14-17(13-8-4-3-5-9-13)19-15-
10-6-7-11-16(15)20-18(14)22/h3-12H,1-2H3,(H,20,22)/b14-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CMFLCJMDDAVALK-WYMLVPIESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "291.137162174"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H17N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "291.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C=C1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)/C=C/1\C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3"
},
{
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 { 447, 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 "291.137162174"
}
},
count {
heavy-atom 22,
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 1,
tautomers -1
}
}
}