
 BDBM50004634

 74 79  0  0  0  0  0  0  0  0999 V2000
    2.7783    0.2585   -3.0191 C   0  0  0  0  0
    2.5311    0.2340   -1.5244 C   0  0  0  0  0
    3.0531    1.4372   -0.9440 O   0  0  0  0  0
    4.2538    1.3662   -0.3262 C   0  0  0  0  0
    4.9758    0.3817   -0.2997 O   0  0  0  0  0
    4.6620    2.6947    0.2210 C   0  0  0  0  0
    3.8302    3.6985    0.5780 C   0  0  0  0  0
    4.2685    4.9387    0.9964 N   0  0  0  0  0
    5.5192    5.2600    0.8618 C   0  0  0  0  0
    6.5380    4.3826    0.1767 C   0  0  0  0  0
    6.1608    2.8974    0.3194 C   0  0  0  0  0
    6.7427    2.3204    1.6188 C   0  0  0  0  0
    7.7230    1.3171    1.5518 C   0  0  0  0  0
    8.3055    0.8042    2.7162 C   0  0  0  0  0
    7.9183    1.2876    3.9677 C   0  0  0  0  0
    6.9375    2.2776    4.0499 C   0  0  0  0  0
    6.3513    2.7852    2.8868 C   0  0  0  0  0
    8.5212    0.7748    5.1649 C   0  0  0  0  0
    9.0024    0.3713    6.1382 N   0  0  0  0  0
    6.7637    4.7429   -1.2862 C   0  0  0  0  0
    7.8965    4.6212   -1.7465 O   0  0  0  0  0
    5.6294    5.1159   -1.9819 N   0  0  0  0  0
    5.6013    5.4955   -3.3337 C   0  0  0  0  0
    4.3693    5.8488   -3.8790 C   0  0  0  0  0
    4.3042    6.2342   -5.2183 C   0  0  0  0  0
    5.4673    6.2602   -5.9751 C   0  0  0  0  0
    6.6480    5.8981   -5.3552 C   0  0  0  0  0
    6.7293    5.5204   -4.0615 N   0  0  0  0  0
    5.9598    6.6232    1.3305 C   0  0  0  0  0
    2.3606    3.5534    0.6146 C   0  0  0  0  0
    1.5817    4.0775   -0.4219 C   0  0  0  0  0
    0.1911    3.9591   -0.3898 C   0  0  0  0  0
   -0.4415    3.3273    0.6897 C   0  0  0  0  0
    0.3350    2.8021    1.7297 C   0  0  0  0  0
    1.7299    2.9163    1.6910 C   0  0  0  0  0
   -1.8657    3.2665    0.7276 N   0  0  0  0  0
   -2.6946    3.4519    1.8348 C   0  0  0  0  0
   -3.9684    3.4370    1.4916 N   0  0  0  0  0
   -3.9956    3.2322    0.1402 C   0  0  0  0  0
   -2.7076    3.0867   -0.3678 C   0  0  0  0  0
   -2.4969    2.7763   -1.7179 C   0  0  0  0  0
   -3.6414    2.7093   -2.5010 C   0  0  0  0  0
   -4.9001    2.8992   -2.0510 N   0  0  0  0  0
   -5.0881    3.1487   -0.7290 C   0  0  0  0  0
   -2.2363    3.7818    3.2118 C   0  0  0  0  0
    2.3163   -0.6055   -3.5047 H   0  0  0  0  0
    3.8516    0.2531   -3.2334 H   0  0  0  0  0
    2.3690    1.1730   -3.4618 H   0  0  0  0  0
    2.9514   -0.6660   -1.0632 H   0  0  0  0  0
    1.4534    0.2276   -1.3288 H   0  0  0  0  0
    7.5010    4.5729    0.6726 H   0  0  0  0  0
    6.6292    2.3627   -0.5200 H   0  0  0  0  0
    8.0430    0.9214    0.5883 H   0  0  0  0  0
    9.0639    0.0273    2.6342 H   0  0  0  0  0
    6.6224    2.6634    5.0180 H   0  0  0  0  0
    5.5864    3.5503    2.9976 H   0  0  0  0  0
    4.7454    5.1569   -1.4931 H   0  0  0  0  0
    3.4615    5.8324   -3.2869 H   0  0  0  0  0
    3.3545    6.5129   -5.6661 H   0  0  0  0  0
    5.4569    6.5550   -7.0184 H   0  0  0  0  0
    7.5919    5.9005   -5.8932 H   0  0  0  0  0
    6.9427    6.5554    1.8039 H   0  0  0  0  0
    5.2465    7.0229    2.0569 H   0  0  0  0  0
    6.0161    7.2977    0.4726 H   0  0  0  0  0
    2.0528    4.5844   -1.2587 H   0  0  0  0  0
   -0.3775    4.4230   -1.1915 H   0  0  0  0  0
   -0.1094    2.2679    2.5645 H   0  0  0  0  0
    2.3212    2.5085    2.5088 H   0  0  0  0  0
   -1.5185    2.5868   -2.1390 H   0  0  0  0  0
   -3.5686    2.4865   -3.5631 H   0  0  0  0  0
   -6.1091    3.2734   -0.3909 H   0  0  0  0  0
   -1.4041    4.4914    3.2063 H   0  0  0  0  0
   -1.9458    2.8763    3.7516 H   0  0  0  0  0
   -3.0524    4.2488    3.7739 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  2 50  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 15  2  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 55  1  0  0  0
 17 56  1  0  0  0
 18 19  3  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 67  1  0  0  0
 35 68  1  0  0  0
 36 40  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 69  1  0  0  0
 42 43  1  0  0  0
 42 70  1  0  0  0
 43 44  2  0  0  0
 44 71  1  0  0  0
 45 72  1  0  0  0
 45 73  1  0  0  0
 45 74  1  0  0  0
M  END

>  <Chemical Name>
BDBM50004634

>  <PubChem CID>
53673528

>  <Formula>
C35H29N7O3

>  <Molecular Weight>
595.663000

>  <IUPAC Name>
ethyl 4-(4-cyanophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3-(pyridin-2-ylcarbamoyl)-3,4-dihydropyridine-5-carboxylate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)C1=C(N=C(C(C1C2=CC=C(C=C2)C#N)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)N5C(=NC6=C5C=CN=C6)C

>  <Isomeric SMILES>
CCOC(=O)C1=C(N=C(C(C1C2=CC=C(C=C2)C#N)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)N5C(=NC6=C5C=CN=C6)C

>  <InChI Std. ID>
InChI=1S/C35H29N7O3/c1-4-45-35(44)32-31(24-10-8-23(19-36)9-11-24)30(34(43)41-29-7-5-6-17-38-29)21(2)39-33(32)25-12-14-26(15-13-25)42-22(3)40-27-20-37-18-16-28(27)42/h5-18,20,30-31H,4H2,1-3H3,(H,38,41,43)

>  <InChI Key>
BBNUOCDJMUXUGK-UHFFFAOYSA-N

