69924254
  -OEChem-05132420572D

 62 66  0     0  0  0  0  0  0999 V2000
    2.0000    2.0307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    1.9344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -0.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    3.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -2.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -1.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3421   -1.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -0.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -1.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110    2.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421   -1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8421   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8421   -2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8421   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8421   -2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421   -2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -3.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421   -2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5692    0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014    1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066    1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    3.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321   -1.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498   -0.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2595   -0.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2595   -2.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498   -3.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4248   -0.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7345   -0.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7345   -3.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4248   -2.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621   -2.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9621   -1.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8052   -3.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6521   -4.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791   -3.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421   -2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221   -2.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -2.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    1.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    0.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -0.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    0.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -1.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    3.8751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 33  1  0  0  0  0
  2 36  1  0  0  0  0
  3 18  2  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 61  1  0  0  0  0
  6 32  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 47  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 24  1  0  0  0  0
 10 29  2  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  2  0  0  0  0
 26 57  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 30 59  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
 35 36  2  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69924254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
802

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAWLEgAAsWAAAAAAAAFgB/gAAHgYUCAAACC7B1iQyzbPcEgitAaXyXgSDgKQnPzBo2Lm+ftoKZvrh1/OUdYhm1hn42ce82aOQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[isopropyl(4-piperidyl)carbamoyl]pyrrolo[3,2-b]pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[4-piperidinyl(propan-2-yl)amino]methyl]-5-pyrrolo[3,2-b]pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[piperidin-4-yl(propan-2-yl)carbamoyl]pyrrolo[3,2-b]pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[piperidin-4-yl(propan-2-yl)carbamoyl]pyrrolo[3,2-b]pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[piperidin-4-yl(propan-2-yl)carbamoyl]pyrrolo[3,2-b]pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[isopropyl(4-piperidyl)carbamoyl]pyrrolo[3,2-b]pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26ClN5O4S/c1-14(2)31(16-7-9-27-10-8-16)24(32)20-12-18-19(4-3-17(28-18)25(33)34)30(20)13-15-11-21(35-29-15)22-5-6-23(26)36-22/h3-6,11-12,14,16,27H,7-10,13H2,1-2H3,(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
HQMJZKWIGXHAOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
527.1394032

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26ClN5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
528.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N(C1CCNCC1)C(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=N3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N(C1CCNCC1)C(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=N3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
527.1394032

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  24  8
10  29  8
11  27  8
19  22  8
2  33  8
2  36  8
22  24  8
23  24  8
23  26  8
26  28  8
27  30  8
28  29  8
30  31  8
33  34  8
34  35  8
35  36  8
4  11  8
4  31  8
9  19  8
9  23  8

$$$$