
 T 98475

 84 88  0  0  0  0  0  0  0  0999 V2000
    8.0103    0.8889    1.4958 C   0  0  0  0  0
    7.4704    0.9006    0.0687 C   0  0  0  0  0
    8.2512   -0.1099   -0.7785 C   0  0  0  0  0
    5.9858    0.5372    0.0418 C   0  0  0  0  0
    5.6212   -0.6342    0.1843 O   0  0  0  0  0
    5.0259    1.4714   -0.2385 N   0  0  0  0  0
    5.0883    2.8689   -0.3240 C   0  0  0  0  0
    5.9401    3.6409    0.4637 C   0  0  0  0  0
    6.0139    5.0199    0.2855 C   0  0  0  0  0
    5.2414    5.6443   -0.6934 C   0  0  0  0  0
    4.3163    4.8910   -1.4227 C   0  0  0  0  0
    4.2248    3.5092   -1.2195 C   0  0  0  0  0
    5.5009    7.0451   -0.9977 C   0  0  0  0  0
    5.0451    8.2017   -0.3866 C   0  0  0  0  0
    5.6378    9.3678   -1.0204 C   0  0  0  0  0
    6.6626    9.0259   -1.8915 C   0  0  0  0  0
    6.6369    7.3602   -2.2294 S   0  0  0  0  0
    7.5191    9.9545   -2.4337 N   0  0  0  0  0
    7.2325   11.2979   -2.1998 C   0  0  0  0  0
    6.2168   11.7574   -1.4469 C   0  0  0  0  0
    5.3337   10.7776   -0.7553 C   0  0  0  0  0
    4.3891   11.1298   -0.0612 O   0  0  0  0  0
    5.9632   13.2062   -1.3247 C   0  0  0  0  0
    5.4721   13.7531   -0.3530 O   0  0  0  0  0
    6.2557   13.8131   -2.5078 O   0  0  0  0  0
    5.6418   15.0958   -2.7235 C   0  0  0  0  0
    6.5752   15.9145   -3.6029 C   0  0  0  0  0
    4.3074   14.8498   -3.4201 C   0  0  0  0  0
    8.8295    9.5332   -2.9846 C   0  0  0  0  0
    9.8732    9.4026   -1.9034 C   0  0  0  0  0
   10.2300    8.1601   -1.3759 C   0  0  0  0  0
   11.1540    8.0420   -0.3369 C   0  0  0  0  0
   11.7579    9.1813    0.1889 C   0  0  0  0  0
   11.4384   10.4298   -0.3397 C   0  0  0  0  0
   10.5076   10.5281   -1.3741 C   0  0  0  0  0
   10.2367   11.7439   -1.8708 F   0  0  0  0  0
    9.7040    7.0370   -1.8809 F   0  0  0  0  0
    4.0958    8.2284    0.7889 C   0  0  0  0  0
    4.8438    8.0609    2.0574 N   0  0  0  0  0
    5.6335    9.2603    2.3722 C   0  0  0  0  0
    3.8730    7.7877    3.1399 C   0  0  0  0  0
    4.5071    7.5683    4.4995 C   0  0  0  0  0
    4.3421    8.5187    5.5200 C   0  0  0  0  0
    4.9585    8.3427    6.7597 C   0  0  0  0  0
    5.7406    7.2137    6.9948 C   0  0  0  0  0
    5.9093    6.2613    5.9901 C   0  0  0  0  0
    5.2969    6.4372    4.7477 C   0  0  0  0  0
    7.4904    1.6001    2.1427 H   0  0  0  0  0
    9.0764    1.1426    1.5061 H   0  0  0  0  0
    7.8930   -0.0977    1.9557 H   0  0  0  0  0
    7.6335    1.8781   -0.3910 H   0  0  0  0  0
    8.2212   -1.1133   -0.3383 H   0  0  0  0  0
    9.3016    0.1879   -0.8636 H   0  0  0  0  0
    7.8352   -0.1790   -1.7895 H   0  0  0  0  0
    4.1540    1.0326   -0.5134 H   0  0  0  0  0
    6.5478    3.2077    1.2448 H   0  0  0  0  0
    6.7060    5.6024    0.8908 H   0  0  0  0  0
    3.6964    5.3650   -2.1798 H   0  0  0  0  0
    3.5257    2.9361   -1.8241 H   0  0  0  0  0
    7.9195   11.9789   -2.6976 H   0  0  0  0  0
    5.4844   15.6333   -1.7812 H   0  0  0  0  0
    6.8125   15.3828   -4.5305 H   0  0  0  0  0
    7.5256   16.0871   -3.0869 H   0  0  0  0  0
    6.1345   16.8839   -3.8539 H   0  0  0  0  0
    4.4525   14.2898   -4.3514 H   0  0  0  0  0
    3.7945   15.7878   -3.6490 H   0  0  0  0  0
    3.6518   14.2376   -2.7907 H   0  0  0  0  0
    9.1739   10.2730   -3.7200 H   0  0  0  0  0
    8.7502    8.6040   -3.5615 H   0  0  0  0  0
   11.3959    7.0572    0.0533 H   0  0  0  0  0
   12.4770    9.0962    0.9998 H   0  0  0  0  0
   11.9064   11.3300    0.0475 H   0  0  0  0  0
    3.3934    7.3930    0.6636 H   0  0  0  0  0
    3.4759    9.1301    0.8016 H   0  0  0  0  0
    6.3889    9.4568    1.6066 H   0  0  0  0  0
    6.2142    9.1276    3.2912 H   0  0  0  0  0
    5.0070   10.1515    2.4876 H   0  0  0  0  0
    3.3093    6.8748    2.9035 H   0  0  0  0  0
    3.1316    8.5959    3.2055 H   0  0  0  0  0
    3.7462    9.4121    5.3466 H   0  0  0  0  0
    4.8331    9.0907    7.5384 H   0  0  0  0  0
    6.2252    7.0806    7.9585 H   0  0  0  0  0
    6.5246    5.3847    6.1722 H   0  0  0  0  0
    5.4477    5.6991    3.9632 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 51  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  3 54  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 55  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 56  1  0  0  0
  9 10  2  0  0  0
  9 57  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 58  1  0  0  0
 12 59  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 19 20  2  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  2  0  0  0
 32 70  1  0  0  0
 33 34  1  0  0  0
 33 71  1  0  0  0
 34 35  2  0  0  0
 34 72  1  0  0  0
 35 36  1  0  0  0
 38 39  1  0  0  0
 38 73  1  0  0  0
 38 74  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 40 75  1  0  0  0
 40 76  1  0  0  0
 40 77  1  0  0  0
 41 42  1  0  0  0
 41 78  1  0  0  0
 41 79  1  0  0  0
 42 43  2  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 80  1  0  0  0
 44 45  2  0  0  0
 44 81  1  0  0  0
 45 46  1  0  0  0
 45 82  1  0  0  0
 46 47  2  0  0  0
 46 83  1  0  0  0
 47 84  1  0  0  0
M  END

>  <Chemical Name>
T 98475

>  <PubChem CID>
9874838

>  <Formula>
C37H37F2N3O4S

>  <Molecular Weight>
657.777000

>  <IUPAC Name>
propan-2-yl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(2-methylpropanoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)C(=O)NC1=CC=C(C=C1)C2=C(C3=C(S2)N(C=C(C3=O)C(=O)OC(C)C)CC4=C(C=CC=C4F)F)CN(C)CC5=CC=CC=C5

>  <Isomeric SMILES>
CC(C)C(=O)NC1=CC=C(C=C1)C2=C(C3=C(S2)N(C=C(C3=O)C(=O)OC(C)C)CC4=C(C=CC=C4F)F)CN(C)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)

>  <InChI Key>
RANJJVIMTOIWIN-UHFFFAOYSA-N

