
 MLS001304727

 76 80  0  0  0  0  0  0  0  0999 V2000
    0.5467   -1.9624   -3.8143 C   0  0  0  0  0
    0.7146   -1.8990   -2.2811 C   0  0  0  0  0
    1.4672   -3.1727   -1.8603 C   0  0  0  0  0
    1.3875   -0.6201   -1.7519 C   0  0  0  0  0
    1.8768    0.3413   -2.6707 C   0  0  0  0  0
    2.4814    1.5340   -2.2631 C   0  0  0  0  0
    2.6272    1.8083   -0.9153 C   0  0  0  0  0
    2.1627    0.8899    0.0191 C   0  0  0  0  0
    1.5384   -0.3192   -0.3698 C   0  0  0  0  0
    1.0632   -1.2007    0.7742 C   0  0  0  0  0
    2.2245   -1.9452    1.4571 C   0  0  0  0  0
    1.7581   -2.9890    2.4983 C   0  0  0  0  0
    2.9079   -3.9320    2.8196 C   0  0  0  0  0
    2.9587   -5.1914    2.1995 C   0  0  0  0  0
    3.9843   -6.0907    2.4919 C   0  0  0  0  0
    4.9722   -5.7481    3.4153 C   0  0  0  0  0
    4.9628   -4.4917    4.0298 C   0  0  0  0  0
    3.9412   -3.5854    3.7065 C   0  0  0  0  0
    5.9064   -4.1253    5.0960 C   0  0  0  0  0
    7.1848   -4.5303    5.1610 C   0  0  0  0  0
    8.1221   -4.1780    6.2326 C   0  0  0  0  0
    9.4283   -4.2316    5.8681 N   0  0  0  0  0
   10.3645   -3.9352    6.7837 C   0  0  0  0  0
   10.0444   -3.6093    8.1188 C   0  0  0  0  0
   11.0623   -3.3114    9.0413 C   0  0  0  0  0
   12.3962   -3.3274    8.6401 C   0  0  0  0  0
   12.7071   -3.6422    7.3217 C   0  0  0  0  0
   11.6989   -3.9449    6.4077 C   0  0  0  0  0
   14.3530   -3.6564    6.8156 Cl  0  0  0  0  0
    8.6942   -3.5904    8.4801 C   0  0  0  0  0
    7.7205   -3.8757    7.5273 C   0  0  0  0  0
    0.9624   -2.1541    3.9318 S   0  0  0  0  0
    0.9851   -3.4664    5.1942 C   0  0  0  0  0
    0.3695   -3.0001    6.5035 C   0  0  0  0  0
   -1.1211   -3.2039    6.7218 C   0  0  0  0  0
   -0.1408   -4.0923    7.4272 C   0  0  0  0  0
    1.0480   -1.8134    7.1969 C   0  0  0  0  0
    2.4250   -2.1317    7.8020 C   0  0  0  0  0
    3.3716   -2.2898    6.9787 O   0  0  0  0  0
    2.4590   -2.1804    9.0668 O   0  0  0  0  0
   -0.6182   -1.9419   -1.7568 O   0  0  0  0  0
   -0.0480   -1.1198   -4.1867 H   0  0  0  0  0
   -0.0027   -2.8644   -4.1105 H   0  0  0  0  0
    1.5116   -1.9766   -4.3336 H   0  0  0  0  0
    1.0503   -4.0549   -2.3622 H   0  0  0  0  0
    1.3641   -3.3893   -0.7959 H   0  0  0  0  0
    2.5323   -3.1136   -2.1068 H   0  0  0  0  0
    1.7907    0.1928   -3.7431 H   0  0  0  0  0
    2.8315    2.2470   -3.0048 H   0  0  0  0  0
    3.0931    2.7322   -0.5862 H   0  0  0  0  0
    2.2782    1.1214    1.0781 H   0  0  0  0  0
    0.3008   -1.9086    0.4449 H   0  0  0  0  0
    0.5490   -0.5568    1.4989 H   0  0  0  0  0
    2.9166   -1.2288    1.9206 H   0  0  0  0  0
    2.8168   -2.4512    0.6826 H   0  0  0  0  0
    0.9537   -3.5850    2.0490 H   0  0  0  0  0
    2.1865   -5.4866    1.4934 H   0  0  0  0  0
    4.0003   -7.0699    2.0226 H   0  0  0  0  0
    5.7305   -6.4821    3.6726 H   0  0  0  0  0
    3.9159   -2.6178    4.2132 H   0  0  0  0  0
    5.4825   -3.4712    5.8611 H   0  0  0  0  0
    7.6185   -5.1386    4.3730 H   0  0  0  0  0
   10.8158   -3.0609   10.0707 H   0  0  0  0  0
   13.1799   -3.0910    9.3539 H   0  0  0  0  0
   11.9476   -4.1876    5.3781 H   0  0  0  0  0
    8.3829   -3.3465    9.4929 H   0  0  0  0  0
    6.6697   -3.8558    7.8072 H   0  0  0  0  0
    1.9954   -3.8169    5.4018 H   0  0  0  0  0
    0.4191   -4.3141    4.7914 H   0  0  0  0  0
   -1.7091   -3.6345    5.9207 H   0  0  0  0  0
   -1.6586   -2.4780    7.3206 H   0  0  0  0  0
    0.0127   -3.9583    8.4941 H   0  0  0  0  0
   -0.0401   -5.1229    7.1059 H   0  0  0  0  0
    0.3986   -1.4372    7.9995 H   0  0  0  0  0
    1.1606   -0.9716    6.5052 H   0  0  0  0  0
   -0.9960   -2.8093   -1.9710 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  7  2  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  8  9  2  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 12 32  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 15 16  2  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 60  1  0  0  0
 19 20  2  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 21 31  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 30  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 65  1  0  0  0
 30 31  2  0  0  0
 30 66  1  0  0  0
 31 67  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
 36 72  1  0  0  0
 36 73  1  0  0  0
 37 38  1  0  0  0
 37 74  1  0  0  0
 37 75  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 41 76  1  0  0  0
M  CHG  1  40  -1
M  END

>  <Chemical Name>
MLS001304727

>  <PubChem CID>
24771777

>  <Formula>
C35H35ClNO3S-

>  <Molecular Weight>
585.179000

>  <IUPAC Name>
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O

>  <Isomeric SMILES>
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O

>  <InChI Std. ID>
InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1

>  <InChI Key>
UCHDWCPVSPXUMX-TZIWLTJVSA-M

