6830162
  -OEChem-05231301472D

 51 53  0     0  0  0  0  0  0999 V2000
    7.1279   -1.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    1.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    3.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582    2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -3.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -4.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401   -3.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613   -3.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -3.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -4.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -4.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -0.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1830    0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5161    4.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    4.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932    3.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2645    0.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1401    0.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1875    1.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  3  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6830162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgAYAAAADCzBmAYyxoNiBACoAyVyUACSCAAlIgAaiAEu7NgNJrLEtZuEMSpkzhHK6Ye+3NDOKAADAAACQABQAAYAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-isopropyl-5-methyl-2-oxo-indolin-3-ylidene)amino]-3,4-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dimethoxy-N-[(5-methyl-2-oxo-1-propan-2-yl-3-indolylidene)amino]benzamide

> <PUBCHEM_IUPAC_NAME>
3,4-dimethoxy-N-[(5-methyl-2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dimethoxy-N-[(5-methyl-2-oxidanylidene-1-propan-2-yl-indol-3-ylidene)amino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-isopropyl-2-keto-5-methyl-indolin-3-ylidene)amino]-3,4-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O4/c1-12(2)24-16-8-6-13(3)10-15(16)19(21(24)26)22-23-20(25)14-7-9-17(27-4)18(11-14)28-5/h6-12H,1-5H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QVMCLXJMXATWOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
381.168856

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
381.42502

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N(C(=O)C2=NNC(=O)C3=CC(=C(C=C3)OC)OC)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N(C(=O)C2=NNC(=O)C3=CC(=C(C=C3)OC)OC)C(C)C

> <PUBCHEM_CACTVS_TPSA>
80.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.168856

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
15  18  8
16  17  8
17  18  8
21  22  8
21  23  8
22  24  8
23  26  8
24  25  8
25  26  8
6  12  1
9  10  8
9  15  8

$$$$