
 CHEMBL380273

 91 94  0  0  0  0  0  0  0  0999 V2000
    3.0886   -6.5008    6.4629 C   0  0  0  0  0
    4.4404   -5.9042    6.7540 C   0  0  0  0  0
    4.5688   -4.5148    6.7686 C   0  0  0  0  0
    5.8106   -3.9566    7.0251 C   0  0  0  0  0
    6.9113   -4.7051    7.2500 N   0  0  0  0  0
    6.8181   -6.0554    7.2555 C   0  0  0  0  0
    5.5792   -6.7039    7.0141 C   0  0  0  0  0
    5.5193   -8.1130    7.0424 C   0  0  0  0  0
    6.6377   -8.8756    7.3511 C   0  0  0  0  0
    7.8483   -8.2460    7.6028 C   0  0  0  0  0
    7.9557   -6.8521    7.5023 C   0  0  0  0  0
    9.1535   -6.1711    7.6157 O   0  0  0  0  0
   10.3749   -6.8897    7.4632 C   0  0  0  0  0
   11.2832   -6.2430    6.4292 C   0  0  0  0  0
   12.5048   -5.6528    6.8045 C   0  0  0  0  0
   13.3999   -5.1781    5.8409 C   0  0  0  0  0
   13.0894   -5.2818    4.4865 C   0  0  0  0  0
   11.8729   -5.8383    4.0846 C   0  0  0  0  0
   10.9581   -6.3030    5.0438 C   0  0  0  0  0
    9.4453   -6.9959    4.5470 Cl  0  0  0  0  0
   11.5238   -5.8750    2.3418 S   0  0  0  0  0
   10.3735   -5.0316    2.1231 O   0  0  0  0  0
   12.7641   -5.6132    1.6406 O   0  0  0  0  0
   11.0505   -7.4281    1.9688 N   0  0  0  0  0
   11.8879   -8.6463    1.9051 C   0  0  0  0  0
   13.2407   -8.4350    1.2187 C   0  0  0  0  0
   12.1690   -9.1572    3.3289 C   0  0  0  0  0
   11.0251   -9.7509    1.1667 C   0  0  0  0  0
   10.6868  -10.7726    1.7802 O   0  0  0  0  0
   10.6202   -9.5898   -0.1675 N   0  0  0  0  0
   10.2624  -10.8524   -0.8647 C   0  0  0  0  0
    9.7507  -10.6981   -2.3113 C   0  0  0  0  0
   10.5956   -9.7457   -3.0316 N   0  0  0  0  0
   10.5079   -8.4324   -2.4127 C   0  0  0  0  0
   11.0835   -8.4714   -0.9989 C   0  0  0  0  0
   11.6886  -10.2735   -3.7166 C   0  0  0  0  0
   11.6881  -11.4675   -4.0516 O   0  0  0  0  0
   12.9678   -9.4372   -4.0264 C   0  0  0  0  0
   12.7968   -8.1596   -4.8521 C   0  0  0  0  0
   14.1340   -7.6395   -5.4046 C   0  0  0  0  0
   13.9345   -6.3018   -6.1283 C   0  0  0  0  0
   15.1960   -5.6756   -6.5537 N   0  0  0  0  0
   15.9080   -6.4828   -7.5457 C   0  0  0  0  0
   14.9218   -4.3437   -7.1031 C   0  0  0  0  0
   13.7371   -9.2153   -2.7835 N   0  0  0  0  0
   13.0016   -5.4910    8.4537 Cl  0  0  0  0  0
    5.9634   -2.4666    7.0875 C   0  0  0  0  0
    2.3261   -5.7264    6.3275 H   0  0  0  0  0
    2.7628   -7.1351    7.2934 H   0  0  0  0  0
    3.1255   -7.0902    5.5408 H   0  0  0  0  0
    3.7124   -3.8725    6.5893 H   0  0  0  0  0
    4.5882   -8.6372    6.8413 H   0  0  0  0  0
    6.5663   -9.9595    7.3920 H   0  0  0  0  0
    8.6873   -8.8773    7.8700 H   0  0  0  0  0
   10.2692   -7.9328    7.1528 H   0  0  0  0  0
   10.8335   -6.9335    8.4546 H   0  0  0  0  0
   14.3443   -4.7280    6.1410 H   0  0  0  0  0
   13.8013   -4.9000    3.7528 H   0  0  0  0  0
   10.0394   -7.5713    2.0503 H   0  0  0  0  0
   13.2033   -7.7098    0.4031 H   0  0  0  0  0
   13.6258   -9.3760    0.8091 H   0  0  0  0  0
   13.9927   -8.0529    1.9181 H   0  0  0  0  0
   11.2448   -9.3228    3.8918 H   0  0  0  0  0
   12.7903   -8.4603    3.8981 H   0  0  0  0  0
   12.7072  -10.1129    3.2991 H   0  0  0  0  0
    9.5136  -11.3891   -0.2704 H   0  0  0  0  0
   11.1725  -11.4659   -0.8729 H   0  0  0  0  0
    9.7231  -11.6753   -2.8052 H   0  0  0  0  0
    8.7254  -10.3086   -2.3120 H   0  0  0  0  0
   10.9933   -7.6669   -3.0031 H   0  0  0  0  0
    9.4453   -8.1588   -2.3750 H   0  0  0  0  0
   12.1586   -8.5778   -1.0790 H   0  0  0  0  0
   10.8659   -7.5251   -0.5003 H   0  0  0  0  0
   13.5773  -10.1140   -4.6437 H   0  0  0  0  0
   12.3704   -7.3533   -4.2551 H   0  0  0  0  0
   12.1002   -8.3453   -5.6777 H   0  0  0  0  0
   14.5530   -8.3918   -6.0814 H   0  0  0  0  0
   14.8526   -7.4978   -4.5879 H   0  0  0  0  0
   13.4316   -5.6198   -5.4293 H   0  0  0  0  0
   13.2579   -6.4417   -6.9809 H   0  0  0  0  0
   16.2817   -7.4103   -7.1004 H   0  0  0  0  0
   16.7929   -5.9521   -7.9153 H   0  0  0  0  0
   15.2754   -6.7345   -8.4041 H   0  0  0  0  0
   14.4502   -3.7049   -6.3478 H   0  0  0  0  0
   14.2638   -4.3875   -7.9787 H   0  0  0  0  0
   15.8529   -3.8450   -7.3944 H   0  0  0  0  0
   13.9344   -8.2238   -2.6588 H   0  0  0  0  0
   14.6506   -9.6610   -2.8875 H   0  0  0  0  0
    5.6349   -2.0105    6.1486 H   0  0  0  0  0
    7.0079   -2.1871    7.2570 H   0  0  0  0  0
    5.3646   -2.0625    7.9105 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  4  5  2  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
 10 11  2  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 13 56  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 27 65  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
 32 33  1  0  0  0
 32 68  1  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 34 70  1  0  0  0
 34 71  1  0  0  0
 35 72  1  0  0  0
 35 73  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 45  1  0  0  0
 38 39  1  0  0  0
 38 74  1  0  0  0
 39 40  1  0  0  0
 39 75  1  0  0  0
 39 76  1  0  0  0
 40 41  1  0  0  0
 40 77  1  0  0  0
 40 78  1  0  0  0
 41 42  1  0  0  0
 41 79  1  0  0  0
 41 80  1  0  0  0
 42 44  1  0  0  0
 42 43  1  0  0  0
 43 81  1  0  0  0
 43 82  1  0  0  0
 43 83  1  0  0  0
 44 84  1  0  0  0
 44 85  1  0  0  0
 44 86  1  0  0  0
 45 87  1  0  0  0
 45 88  1  0  0  0
 47 89  1  0  0  0
 47 90  1  0  0  0
 47 91  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL380273

>  <PubChem CID>
10101294

>  <Formula>
C33H44Cl2N6O5S

>  <Molecular Weight>
707.712000

>  <IUPAC Name>
N-[1-[4-[(2S)-2-amino-5-(dimethylamino)pentanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC(C)(C)C(=O)N4CCN(CC4)C(=O)C(CCCN(C)C)N)Cl)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC(C)(C)C(=O)N4CCN(CC4)C(=O)[C@H](CCCN(C)C)N)Cl)C

>  <InChI Std. ID>
InChI=1S/C33H44Cl2N6O5S/c1-21-19-22(2)37-30-23(21)9-7-11-27(30)46-20-24-25(34)12-13-28(29(24)35)47(44,45)38-33(3,4)32(43)41-17-15-40(16-18-41)31(42)26(36)10-8-14-39(5)6/h7,9,11-13,19,26,38H,8,10,14-18,20,36H2,1-6H3/t26-/m0/s1

>  <InChI Key>
FWEDCBJKAGZGPE-SANMLTNESA-N

