
 CHEMBL2031090

 65 67  0  0  0  0  0  0  0  0999 V2000
    1.1776    0.8315   -1.4538 C   0  0  0  0  0
    2.5275    1.3864   -1.0380 C   0  0  0  0  0
    2.9025    0.7590    0.1914 O   0  0  0  0  0
    4.1832    0.9864    0.6333 C   0  0  0  0  0
    4.7887    2.2359    0.4320 C   0  0  0  0  0
    6.0612    2.5213    0.9361 C   0  0  0  0  0
    6.7444    1.5319    1.6417 C   0  0  0  0  0
    6.1573    0.2706    1.8493 C   0  0  0  0  0
    4.8485   -0.0032    1.3833 C   0  0  0  0  0
    4.3329   -1.2112    1.7724 O   0  0  0  0  0
    3.0271   -1.6084    1.3669 C   0  0  0  0  0
    2.7798   -3.0126    1.8935 C   0  0  0  0  0
    6.9164   -0.5518    2.6482 O   0  0  0  0  0
    7.0746   -1.9206    2.2655 C   0  0  0  0  0
    8.1005   -2.0781    1.1570 C   0  0  0  0  0
    6.5697    3.9187    0.7708 C   0  0  0  0  0
    5.7819    4.8037    0.4541 O   0  0  0  0  0
    7.9361    4.0998    0.9307 N   0  0  0  0  0
    8.5937    5.2905    0.8794 C   0  0  0  0  0
   10.0666    5.3414    0.0827 S   0  0  0  0  0
    8.1187    6.4274    1.4487 N   0  0  0  0  0
    7.2941    6.6333    2.5820 C   0  0  0  0  0
    6.8564    5.6019    3.4141 C   0  0  0  0  0
    6.0586    5.8719    4.5235 C   0  0  0  0  0
    5.7429    7.1869    4.8489 C   0  0  0  0  0
    6.2303    8.2473    4.0766 C   0  0  0  0  0
    6.9838    7.9634    2.9315 C   0  0  0  0  0
    5.9415    9.5419    4.5587 N   0  0  0  0  0
    6.4104   10.7566    4.0936 C   0  0  0  0  0
    7.1476   10.9353    3.1329 O   0  0  0  0  0
    6.0064   11.9326    4.9308 C   0  0  0  0  0
    6.8947   13.0098    5.0454 C   0  0  0  0  0
    6.5853   14.0930    5.8724 C   0  0  0  0  0
    5.3853   14.1092    6.5830 C   0  0  0  0  0
    4.4834   13.0542    6.4533 C   0  0  0  0  0
    4.7860   11.9721    5.6225 C   0  0  0  0  0
    0.8523    1.2719   -2.4009 H   0  0  0  0  0
    0.4245    1.0482   -0.6887 H   0  0  0  0  0
    1.2200   -0.2568   -1.5623 H   0  0  0  0  0
    2.4221    2.4680   -0.9056 H   0  0  0  0  0
    3.2693    1.1717   -1.8162 H   0  0  0  0  0
    4.2542    3.0358   -0.0732 H   0  0  0  0  0
    7.7144    1.7253    2.0919 H   0  0  0  0  0
    2.9545   -1.6374    0.2745 H   0  0  0  0  0
    2.2756   -0.9388    1.7985 H   0  0  0  0  0
    3.5203   -3.7114    1.4899 H   0  0  0  0  0
    1.7803   -3.3605    1.6171 H   0  0  0  0  0
    2.8756   -3.0402    2.9838 H   0  0  0  0  0
    6.1452   -2.4265    2.0026 H   0  0  0  0  0
    7.4492   -2.4412    3.1548 H   0  0  0  0  0
    7.7644   -1.5902    0.2373 H   0  0  0  0  0
    8.2729   -3.1379    0.9441 H   0  0  0  0  0
    9.0519   -1.6188    1.4424 H   0  0  0  0  0
    8.5057    3.3178    0.6374 H   0  0  0  0  0
    8.5761    7.2669    1.1066 H   0  0  0  0  0
    7.1358    4.5709    3.2443 H   0  0  0  0  0
    5.7022    5.0561    5.1464 H   0  0  0  0  0
    5.1359    7.3692    5.7307 H   0  0  0  0  0
    7.3463    8.7730    2.3049 H   0  0  0  0  0
    5.4335    9.5609    5.4318 H   0  0  0  0  0
    7.8374   13.0012    4.5016 H   0  0  0  0  0
    7.2829   14.9218    5.9654 H   0  0  0  0  0
    5.1492   14.9498    7.2316 H   0  0  0  0  0
    3.5415   13.0772    6.9967 H   0  0  0  0  0
    4.0501   11.1804    5.5150 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2031090

>  <PubChem CID>
44464119

>  <Formula>
C27H29N3O5S

>  <Molecular Weight>
507.605000

>  <IUPAC Name>
N-[(3-benzamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C27H29N3O5S/c1-4-33-22-15-19(16-23(34-5-2)24(22)35-6-3)26(32)30-27(36)29-21-14-10-13-20(17-21)28-25(31)18-11-8-7-9-12-18/h7-17H,4-6H2,1-3H3,(H,28,31)(H2,29,30,32,36)

>  <InChI Key>
BFNOESVEKMASAA-UHFFFAOYSA-N

