
 CHEMBL1940358

 72 76  0  0  0  0  0  0  0  0999 V2000
    5.5771   -2.9321   -3.3097 C   0  0  0  0  0
    4.5289   -1.9258   -3.8059 C   0  0  0  0  0
    3.3365   -1.6678   -2.8975 C   0  0  0  0  0
    3.2993   -2.0643   -1.5537 C   0  0  0  0  0
    2.1560   -1.8488   -0.7763 C   0  0  0  0  0
    1.0260   -1.2447   -1.3254 C   0  0  0  0  0
    1.0605   -0.8079   -2.6467 C   0  0  0  0  0
    2.2014   -1.0251   -3.4253 C   0  0  0  0  0
   -0.0406   -1.1078   -0.4797 O   0  0  0  0  0
   -1.3159   -1.0906   -1.1137 C   0  0  0  0  0
    5.1573   -0.7169   -4.3670 N   0  0  0  0  0
    5.4353    0.4188   -3.4712 C   0  0  0  0  0
    6.4493    0.1232   -2.3654 C   0  0  0  0  0
    6.7208    1.3292   -1.4588 C   0  0  0  0  0
    6.6153    2.7055   -2.1464 C   0  0  0  0  0
    6.8755    2.5581   -3.6591 C   0  0  0  0  0
    5.9304    1.5764   -4.3697 C   0  0  0  0  0
    7.0649    3.8537   -4.4351 C   0  0  0  0  0
    6.1453    4.8775   -4.5816 C   0  0  0  0  0
    6.7098    6.1623   -5.5600 S   0  0  0  0  0
    8.1898    5.3644   -5.8435 C   0  0  0  0  0
    8.2546    4.1547   -5.1886 C   0  0  0  0  0
    5.2822    3.3672   -1.7612 C   0  0  0  0  0
    4.3287    3.3835   -2.5413 O   0  0  0  0  0
    5.1916    3.9336   -0.4966 N   0  0  0  0  0
    6.1246    3.7400    0.6256 C   0  0  0  0  0
    6.4651    5.0626    1.3363 C   0  0  0  0  0
    5.2301    5.7912    1.7110 N   0  0  0  0  0
    4.3508    6.0242    0.5369 C   0  0  0  0  0
    3.9825    4.6827   -0.1278 C   0  0  0  0  0
    5.5966    7.0080    2.3452 C   0  0  0  0  0
    5.8842    7.0424    3.7236 C   0  0  0  0  0
    6.3024    8.2402    4.3054 C   0  0  0  0  0
    6.4288    9.3757    3.5152 C   0  0  0  0  0
    6.1219    9.2688    2.1719 C   0  0  0  0  0
    5.7121    8.1242    1.5821 N   0  0  0  0  0
    5.7215    5.6569    4.7456 Cl  0  0  0  0  0
    6.3316   -3.1162   -4.0830 H   0  0  0  0  0
    5.1055   -3.8955   -3.0830 H   0  0  0  0  0
    6.1027   -2.6145   -2.4077 H   0  0  0  0  0
    4.0945   -2.4409   -4.6765 H   0  0  0  0  0
    4.1501   -2.5542   -1.0882 H   0  0  0  0  0
    2.1408   -2.1729    0.2613 H   0  0  0  0  0
    0.2221   -0.2867   -3.0962 H   0  0  0  0  0
    2.2014   -0.6810   -4.4575 H   0  0  0  0  0
   -2.0776   -1.1892   -0.3346 H   0  0  0  0  0
   -1.4311   -1.9361   -1.8015 H   0  0  0  0  0
   -1.4880   -0.1400   -1.6280 H   0  0  0  0  0
    4.5482   -0.3747   -5.1111 H   0  0  0  0  0
    4.5009    0.7510   -3.0049 H   0  0  0  0  0
    7.3935   -0.2198   -2.8073 H   0  0  0  0  0
    6.0948   -0.6785   -1.7131 H   0  0  0  0  0
    6.0347    1.2668   -0.6057 H   0  0  0  0  0
    7.7290    1.2148   -1.0408 H   0  0  0  0  0
    7.4060    3.3624   -1.7580 H   0  0  0  0  0
    7.8665    2.0749   -3.7083 H   0  0  0  0  0
    5.0592    2.0948   -4.7916 H   0  0  0  0  0
    6.4742    1.1794   -5.2406 H   0  0  0  0  0
    5.1465    4.9453   -4.1745 H   0  0  0  0  0
    8.9390    5.8150   -6.4797 H   0  0  0  0  0
    9.1149    3.4996   -5.2592 H   0  0  0  0  0
    7.0516    3.2592    0.3147 H   0  0  0  0  0
    5.6269    3.0594    1.3281 H   0  0  0  0  0
    7.0662    4.8266    2.2224 H   0  0  0  0  0
    7.0809    5.6764    0.6651 H   0  0  0  0  0
    3.4301    6.5291    0.8529 H   0  0  0  0  0
    4.8524    6.6490   -0.2142 H   0  0  0  0  0
    3.4107    4.0553    0.5666 H   0  0  0  0  0
    3.3533    4.8730   -1.0029 H   0  0  0  0  0
    6.5276    8.2897    5.3668 H   0  0  0  0  0
    6.7551   10.3203    3.9362 H   0  0  0  0  0
    6.2020   10.1250    1.5080 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 56  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 60  1  0  0  0
 22 61  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 30 68  1  0  0  0
 30 69  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 33 34  2  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 35 36  2  0  0  0
 35 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940358

>  <PubChem CID>
57403427

>  <Formula>
C29H35ClN4O2S

>  <Molecular Weight>
539.135000

>  <IUPAC Name>
[4-(3-chloropyridin-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)OC)NC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=C(C=CC=N5)Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)OC)N[C@@H]2CC[C@@H]([C@H](C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=C(C=CC=N5)Cl

>  <InChI Std. ID>
InChI=1S/C29H35ClN4O2S/c1-20(21-5-8-24(36-2)9-6-21)32-23-7-10-25(26(18-23)22-11-17-37-19-22)29(35)34-15-13-33(14-16-34)28-27(30)4-3-12-31-28/h3-6,8-9,11-12,17,19-20,23,25-26,32H,7,10,13-16,18H2,1-2H3/t20-,23-,25+,26-/m1/s1

>  <InChI Key>
HMNNSMICNXFMLO-AAVWJAMMSA-N

