
 CHEMBL250778

 70 73  0  0  0  0  0  0  0  0999 V2000
   10.1039    7.1903    1.6876 C   0  0  0  0  0
    9.2752    6.1162    0.9655 C   0  0  0  0  0
   10.0541    4.7941    1.0301 C   0  0  0  0  0
    7.9437    5.9715    1.5736 N   0  0  0  0  0
    7.1373    7.1992    1.5769 C   0  0  0  0  0
    5.7341    6.7235    1.9971 C   0  0  0  0  0
    5.6735    5.2864    1.4427 C   0  0  0  0  0
    7.0795    4.9607    0.9384 C   0  0  0  0  0
    4.9269    4.2342    2.2682 C   0  0  0  0  0
    3.7350    4.0470    1.9787 O   0  0  0  0  0
    5.5023    3.5297    3.3059 N   0  0  0  0  0
    4.6341    2.6931    4.1587 C   0  0  0  0  0
    5.3108    1.3972    4.6760 C   0  0  0  0  0
    6.6876    1.6600    5.1606 N   0  0  0  0  0
    7.4943    2.3356    4.1210 C   0  0  0  0  0
    6.8466    3.7080    3.8680 C   0  0  0  0  0
    7.3358    0.7349    5.9821 C   0  0  0  0  0
    6.9001   -0.6043    6.0495 C   0  0  0  0  0
    7.5244   -1.5581    6.8603 C   0  0  0  0  0
    8.6249   -1.2044    7.6224 C   0  0  0  0  0
    9.0762    0.1103    7.5945 C   0  0  0  0  0
    8.4248    1.0980    6.8172 C   0  0  0  0  0
    8.9368    2.5205    6.9514 C   0  0  0  0  0
    8.8339    3.0478    8.3283 N   0  0  0  0  0
    9.4024    4.6371    8.4667 S   0  0  0  0  0
   10.7668    4.6310    7.9863 O   0  0  0  0  0
    8.4059    5.5265    7.9108 O   0  0  0  0  0
    9.4414    4.8259   10.2329 C   0  0  0  0  0
    5.3555    6.9272    3.4537 C   0  0  0  0  0
    6.2956    7.0645    4.4854 C   0  0  0  0  0
    5.8861    7.2948    5.8034 C   0  0  0  0  0
    4.5306    7.3894    6.1039 C   0  0  0  0  0
    3.5789    7.2414    5.0995 C   0  0  0  0  0
    3.9903    7.0093    3.7850 C   0  0  0  0  0
    4.0269    7.6939    7.7205 Cl  0  0  0  0  0
    9.6775    8.1895    1.5542 H   0  0  0  0  0
   11.1245    7.2264    1.2911 H   0  0  0  0  0
   10.1706    6.9870    2.7628 H   0  0  0  0  0
    9.1793    6.4088   -0.0879 H   0  0  0  0  0
   10.1287    4.4252    2.0597 H   0  0  0  0  0
   11.0725    4.9249    0.6481 H   0  0  0  0  0
    9.5829    4.0163    0.4212 H   0  0  0  0  0
    7.0891    7.6171    0.5618 H   0  0  0  0  0
    7.5328    7.9774    2.2357 H   0  0  0  0  0
    5.0268    7.3416    1.4235 H   0  0  0  0  0
    5.0710    5.3487    0.5205 H   0  0  0  0  0
    7.3831    3.9332    1.1573 H   0  0  0  0  0
    7.1081    5.0780   -0.1535 H   0  0  0  0  0
    3.7115    2.4221    3.6354 H   0  0  0  0  0
    4.3499    3.3194    5.0132 H   0  0  0  0  0
    4.6848    0.9869    5.4778 H   0  0  0  0  0
    5.3471    0.6652    3.8584 H   0  0  0  0  0
    8.5464    2.4634    4.3888 H   0  0  0  0  0
    7.4862    1.7363    3.2001 H   0  0  0  0  0
    6.7294    4.2471    4.8159 H   0  0  0  0  0
    7.4943    4.3052    3.2465 H   0  0  0  0  0
    6.0583   -0.9436    5.4525 H   0  0  0  0  0
    7.1486   -2.5772    6.8838 H   0  0  0  0  0
    9.1235   -1.9440    8.2430 H   0  0  0  0  0
    9.9426    0.3724    8.1985 H   0  0  0  0  0
    8.4040    3.2182    6.3065 H   0  0  0  0  0
    9.9912    2.5093    6.6410 H   0  0  0  0  0
    9.2467    2.4174    9.0095 H   0  0  0  0  0
    8.4335    4.7150   10.6302 H   0  0  0  0  0
    9.8319    5.8198   10.4559 H   0  0  0  0  0
   10.1131    4.0677   10.6460 H   0  0  0  0  0
    7.3629    6.9846    4.2893 H   0  0  0  0  0
    6.6327    7.3920    6.5880 H   0  0  0  0  0
    2.5195    7.3062    5.3289 H   0  0  0  0  0
    3.2309    6.8908    3.0129 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 46  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
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 15 54  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
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 24 25  1  0  0  0
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 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 64  1  0  0  0
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 28 66  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 31 32  2  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 69  1  0  0  0
 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL250778

>  <PubChem CID>
44444431

>  <Formula>
C26H35ClN4O3S

>  <Molecular Weight>
519.101000

>  <IUPAC Name>
N-[[2-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)N1CC(C(C1)C(=O)N2CCN(CC2)C3=CC=CC=C3CNS(=O)(=O)C)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC(C)N1C[C@H]([C@@H](C1)C(=O)N2CCN(CC2)C3=CC=CC=C3CNS(=O)(=O)C)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C26H35ClN4O3S/c1-19(2)31-17-23(20-8-10-22(27)11-9-20)24(18-31)26(32)30-14-12-29(13-15-30)25-7-5-4-6-21(25)16-28-35(3,33)34/h4-11,19,23-24,28H,12-18H2,1-3H3/t23-,24+/m0/s1

>  <InChI Key>
ALBKLLMXNTWAOQ-BJKOFHAPSA-N

