46240929
  -OEChem-08092309022D

 61 66  0     1  0  0  0  0  0999 V2000
   10.3500    3.7528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1835    0.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9964   -0.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3603   -0.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -4.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392    0.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -0.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6130    0.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170   -1.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392    2.5961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5854    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556    1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3174    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4354    3.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3174    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2275    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3334    4.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3500   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5636    4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2355    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9449   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -3.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0267    2.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5947    2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5947    1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9423    3.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3491    4.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514    0.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7608    2.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3310    4.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8674    4.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0231    4.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2598    3.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7736    4.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549   -1.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1835    0.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3397   -2.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    0.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -0.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449   -2.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -3.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -1.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -4.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 52  1  0  0  0  0
  3 20  2  0  0  0  0
  4 32  2  0  0  0  0
  5 38  1  0  0  0  0
  5 61  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  2  0  0  0  0
  9 30  1  0  0  0  0
  9 32  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 10 39  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 57  1  0  0  0  0
 35 37  2  0  0  0  0
 35 58  1  0  0  0  0
 36 38  2  0  0  0  0
 36 59  1  0  0  0  0
 37 38  1  0  0  0  0
 37 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46240929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
885

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWLAAAA8YMEAAAAAAFjB9AAAHgIQCAAADQ/Bn0Q/9t/MGgCoAzd3dACCgC03MqAJ2CG+ftiIbvrD3bOUcYhu1hvI2eeY3PPOqAADQgAaAABQAAaEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-oxomethyl]-6-imidazo[1,2-a]pyridinyl]-4-hydroxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[(1<I>S</I>)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[[(1S)-1-(chloromethyl)-9-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-oxidanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenz[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H23ClN4O4/c1-16-3-2-4-21-24(36)11-23-27(26(16)21)18(12-30)13-34(23)29(38)22-15-33-14-19(7-10-25(33)32-22)31-28(37)17-5-8-20(35)9-6-17/h2-11,14-15,18,35-36H,12-13H2,1H3,(H,31,37)/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQAFBYLFRCCWNB-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
526.1407829

> <PUBCHEM_MOLECULAR_FORMULA>
C29H23ClN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
527.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)C(=CC3=C2C(CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)C(=CC3=C2[C@@H](CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.1407829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  5
11  13  8
11  14  8
13  17  8
14  16  8
14  18  8
16  19  8
16  21  8
17  19  8
18  22  8
21  25  8
22  25  8
23  26  8
27  29  8
28  30  8
29  31  8
30  31  8
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
7  26  8
7  27  8
7  28  8
8  23  8
8  27  8

$$$$
