
 CHEMBL3353511

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.6618    2.8108    2.4497 C   0  0  0  0  0
    2.8526    1.5814    2.8935 C   0  0  0  0  0
    3.5749    0.8316    4.0367 C   0  0  0  0  0
    2.6359    1.4976    5.0353 C   0  0  0  0  0
    1.8305    1.9342    3.9040 N   0  0  0  0  0
    0.8967    2.9528    3.8035 C   0  0  0  0  0
    0.8317    3.6281    2.7776 O   0  0  0  0  0
   -0.0723    3.1446    4.8993 C   0  0  0  0  0
   -0.2525    2.2956    5.9766 C   0  0  0  0  0
   -1.5677    2.7052    6.9750 S   0  0  0  0  0
   -1.9913    4.0363    5.9821 C   0  0  0  0  0
   -3.1064    4.8814    6.1546 C   0  0  0  0  0
   -3.2965    5.9440    5.2726 C   0  0  0  0  0
   -2.3921    6.1722    4.2483 C   0  0  0  0  0
   -1.2979    5.3182    4.0719 C   0  0  0  0  0
   -1.0802    4.2082    4.9341 C   0  0  0  0  0
    2.4890    0.6612    1.6476 C   0  0  0  0  0
    3.4132    0.2152    0.9395 O   0  0  0  0  0
    1.1553    0.4013    1.2646 N   0  0  0  0  0
    0.9379   -0.2389   -0.0485 C   0  0  0  0  0
    1.1337   -1.7637    0.0154 C   0  0  0  0  0
    0.7078   -2.4781   -1.2605 C   0  0  0  0  0
    1.6075   -2.1633   -2.4199 C   0  0  0  0  0
    1.6555   -1.1050   -3.0239 O   0  0  0  0  0
    2.4016   -3.1922   -2.7652 O   0  0  0  0  0
    0.0495    0.3491    2.1474 C   0  0  0  0  0
   -1.1278    1.0334    1.8153 C   0  0  0  0  0
   -2.2509    0.9532    2.6414 C   0  0  0  0  0
   -2.2097    0.1583    3.7832 C   0  0  0  0  0
   -1.0523   -0.5492    4.1103 C   0  0  0  0  0
    0.0797   -0.4518    3.2955 C   0  0  0  0  0
   -3.5945    0.0481    4.7974 Cl  0  0  0  0  0
    4.6204    2.5047    2.0145 H   0  0  0  0  0
    3.8860    3.4837    3.2884 H   0  0  0  0  0
    3.1291    3.3865    1.6869 H   0  0  0  0  0
    4.6359    1.0629    4.1747 H   0  0  0  0  0
    3.4716   -0.2603    3.9936 H   0  0  0  0  0
    2.1653    0.7727    5.6991 H   0  0  0  0  0
    3.0674    2.3240    5.6038 H   0  0  0  0  0
    0.2792    1.3970    6.2296 H   0  0  0  0  0
   -3.8146    4.7020    6.9575 H   0  0  0  0  0
   -4.1568    6.5966    5.3936 H   0  0  0  0  0
   -2.5346    7.0097    3.5707 H   0  0  0  0  0
   -0.6129    5.5125    3.2487 H   0  0  0  0  0
    1.6384    0.2037   -0.7623 H   0  0  0  0  0
   -0.0713   -0.0028   -0.4099 H   0  0  0  0  0
    0.5418   -2.1752    0.8426 H   0  0  0  0  0
    2.1815   -1.9949    0.2415 H   0  0  0  0  0
   -0.3196   -2.2241   -1.5420 H   0  0  0  0  0
    0.7215   -3.5613   -1.0899 H   0  0  0  0  0
    2.9318   -2.8461   -3.5132 H   0  0  0  0  0
   -1.1615    1.6712    0.9344 H   0  0  0  0  0
   -3.1449    1.5180    2.3912 H   0  0  0  0  0
   -1.0274   -1.1750    4.9984 H   0  0  0  0  0
    0.9668   -1.0253    3.5466 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353511

>  <PubChem CID>
70557795

>  <Formula>
C24H23ClN2O4S

>  <Molecular Weight>
470.968000

>  <IUPAC Name>
4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C24H23ClN2O4S/c1-24(12-14-27(24)22(30)19-15-32-20-6-3-2-5-18(19)20)23(31)26(13-4-7-21(28)29)17-10-8-16(25)9-11-17/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,28,29)

>  <InChI Key>
IGSRQBXJHSABCD-UHFFFAOYSA-N

