
 CHEMBL1779411

 73 78  0  0  0  0  0  0  0  0999 V2000
    1.2599   -0.2205   -0.8263 C   0  0  0  0  0
    2.2722    0.1377   -1.7626 O   0  0  0  0  0
    3.0431    1.2174   -1.4252 C   0  0  0  0  0
    3.6922    1.8395   -2.5005 C   0  0  0  0  0
    4.5087    2.9582   -2.3006 C   0  0  0  0  0
    4.6357    3.4660   -1.0026 C   0  0  0  0  0
    4.0183    2.8281    0.0831 C   0  0  0  0  0
    3.2321    1.6960   -0.1299 C   0  0  0  0  0
    5.5569    4.9542   -0.6968 S   0  0  0  0  0
    4.8517    6.0127   -1.3944 O   0  0  0  0  0
    5.7618    5.0669    0.7362 O   0  0  0  0  0
    7.0637    4.7182   -1.3854 N   0  0  0  0  0
    7.9997    5.7948   -1.4407 C   0  0  0  0  0
    9.3175    5.3314   -1.4784 C   0  0  0  0  0
   10.3813    6.2325   -1.4125 C   0  0  0  0  0
   10.1142    7.5991   -1.4533 C   0  0  0  0  0
    8.7979    8.0607   -1.5259 C   0  0  0  0  0
    7.7315    7.1568   -1.5188 C   0  0  0  0  0
   11.4153    8.7234   -1.4335 Cl  0  0  0  0  0
    9.3634    3.8000   -1.4912 C   0  0  0  0  0
    7.8334    3.5461   -1.1248 C   0  0  0  0  0
    7.3692    2.5074   -0.6651 O   0  0  0  0  0
    9.6212    3.1813   -2.9001 C   0  0  0  0  0
   10.4455    3.7290   -3.8903 C   0  0  0  0  0
   10.6013    3.2052   -5.1367 N   0  0  0  0  0
    9.9528    2.0692   -5.4354 C   0  0  0  0  0
    9.1379    1.4168   -4.5426 C   0  0  0  0  0
    8.9724    1.9801   -3.2797 C   0  0  0  0  0
   11.1868    4.8483   -3.6130 O   0  0  0  0  0
   11.7015    5.5089   -4.7653 C   0  0  0  0  0
   10.2639    3.2923   -0.4039 N   0  0  0  0  0
    9.9821    3.8189    0.9440 C   0  0  0  0  0
   10.6058    2.8149    1.8931 C   0  0  0  0  0
   10.3114    1.5006    1.2062 C   0  0  0  0  0
   10.4173    1.8265   -0.2908 C   0  0  0  0  0
   11.7539    1.3459   -0.8398 C   0  0  0  0  0
   11.8538    0.0589   -1.3937 C   0  0  0  0  0
   13.0784   -0.4258   -1.8590 C   0  0  0  0  0
   14.2216    0.3646   -1.7737 C   0  0  0  0  0
   14.1423    1.6414   -1.2236 C   0  0  0  0  0
   12.9192    2.1270   -0.7587 C   0  0  0  0  0
    5.1897    3.5968   -3.2990 O   0  0  0  0  0
    5.3801    2.8931   -4.5215 C   0  0  0  0  0
    0.6190   -0.9709   -1.2981 H   0  0  0  0  0
    0.6331    0.6399   -0.5688 H   0  0  0  0  0
    1.6964   -0.6729    0.0707 H   0  0  0  0  0
    3.5190    1.4370   -3.4938 H   0  0  0  0  0
    4.1434    3.2070    1.0945 H   0  0  0  0  0
    2.7819    1.2137    0.7306 H   0  0  0  0  0
   11.4055    5.8709   -1.3556 H   0  0  0  0  0
    8.5942    9.1283   -1.5758 H   0  0  0  0  0
    6.7182    7.5440   -1.5607 H   0  0  0  0  0
   10.1174    1.6861   -6.4380 H   0  0  0  0  0
    8.6412    0.4921   -4.8148 H   0  0  0  0  0
    8.3210    1.4412   -2.5945 H   0  0  0  0  0
   12.4671    4.9048   -5.2615 H   0  0  0  0  0
   12.1764    6.4377   -4.4315 H   0  0  0  0  0
   10.8996    5.7807   -5.4605 H   0  0  0  0  0
    8.9098    3.8809    1.1586 H   0  0  0  0  0
   10.4225    4.8088    1.0981 H   0  0  0  0  0
   11.6861    2.9732    1.9771 H   0  0  0  0  0
   10.1713    2.8632    2.8953 H   0  0  0  0  0
   10.9740    0.7005    1.5482 H   0  0  0  0  0
    9.2800    1.2050    1.4409 H   0  0  0  0  0
    9.6150    1.2774   -0.7901 H   0  0  0  0  0
   10.9760   -0.5790   -1.4608 H   0  0  0  0  0
   13.1412   -1.4231   -2.2853 H   0  0  0  0  0
   15.1745   -0.0123   -2.1336 H   0  0  0  0  0
   15.0322    2.2619   -1.1536 H   0  0  0  0  0
   12.8824    3.1254   -0.3295 H   0  0  0  0  0
    4.4939    2.9859   -5.1530 H   0  0  0  0  0
    5.6406    1.8402   -4.3591 H   0  0  0  0  0
    6.2208    3.3580   -5.0426 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
  8 49  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 52  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 66  1  0  0  0
 38 39  2  0  0  0
 38 67  1  0  0  0
 39 40  1  0  0  0
 39 68  1  0  0  0
 40 41  2  0  0  0
 40 69  1  0  0  0
 41 70  1  0  0  0
 42 43  1  0  0  0
 43 71  1  0  0  0
 43 72  1  0  0  0
 43 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1779411

>  <PubChem CID>
54580517

>  <Formula>
C32H30ClN3O6S

>  <Molecular Weight>
620.117000

>  <IUPAC Name>
(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxypyridin-3-yl)-3-(2-phenylpyrrolidin-1-yl)indol-2-one

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C3=C(C=C(C=C3)Cl)C(C2=O)(C4=C(N=CC=C4)OC)N5CCCC5C6=CC=CC=C6)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C3=C(C=C(C=C3)Cl)[C@](C2=O)(C4=C(N=CC=C4)OC)N5CCCC5C6=CC=CC=C6)OC

>  <InChI Std. ID>
InChI=1S/C32H30ClN3O6S/c1-40-23-14-16-29(28(20-23)41-2)43(38,39)36-27-15-13-22(33)19-25(27)32(31(36)37,24-11-7-17-34-30(24)42-3)35-18-8-12-26(35)21-9-5-4-6-10-21/h4-7,9-11,13-17,19-20,26H,8,12,18H2,1-3H3/t26?,32-/m0/s1

>  <InChI Key>
AFZAVVBREFXQLX-AKWYTYQQSA-N

