
 CHEMBL20223

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.2476    0.7590    1.7464 C   0  0  0  0  0
    3.3054    0.8249    0.7495 N   0  0  0  0  0
    3.3711    1.9541   -0.1315 C   0  0  0  0  0
    2.8083    3.1786    0.2766 C   0  0  0  0  0
    2.9042    4.3290   -0.5127 C   0  0  0  0  0
    3.5657    4.2843   -1.7323 C   0  0  0  0  0
    4.1040    3.0803   -2.1765 C   0  0  0  0  0
    3.9828    1.9101   -1.4016 C   0  0  0  0  0
    4.4874    0.6365   -2.0176 C   0  0  0  0  0
    5.2616   -0.2147   -1.4069 N   0  0  0  0  0
    5.4816    0.0307   -0.0731 C   0  0  0  0  0
    6.6684    0.4827    0.3724 C   0  0  0  0  0
    7.0603    0.9102    1.6835 C   0  0  0  0  0
    7.9868    1.9227    1.8482 C   0  0  0  0  0
    8.2867    2.2835    3.4941 S   0  0  0  0  0
    7.2073    1.0637    4.0079 C   0  0  0  0  0
    6.6313    0.4002    2.9452 C   0  0  0  0  0
    4.2955   -0.1600    0.8275 C   0  0  0  0  0
    4.2365   -1.1308    1.5817 O   0  0  0  0  0
    4.0943    0.3215   -3.4314 C   0  0  0  0  0
    4.9759   -0.4010   -4.2444 C   0  0  0  0  0
    4.6206   -0.7155   -5.5575 C   0  0  0  0  0
    3.3820   -0.3190   -6.0606 C   0  0  0  0  0
    2.4914    0.3834   -5.2500 C   0  0  0  0  0
    2.8414    0.6976   -3.9351 C   0  0  0  0  0
    2.5330    1.3652    2.6117 H   0  0  0  0  0
    2.0897   -0.2688    2.0884 H   0  0  0  0  0
    1.3019    1.1116    1.3230 H   0  0  0  0  0
    2.3226    3.2806    1.2435 H   0  0  0  0  0
    2.4780    5.2652   -0.1590 H   0  0  0  0  0
    3.6582    5.1819   -2.3389 H   0  0  0  0  0
    4.6141    3.0580   -3.1379 H   0  0  0  0  0
    7.4277    0.6085   -0.3993 H   0  0  0  0  0
    8.5001    2.4892    1.0829 H   0  0  0  0  0
    7.0510    0.8811    5.0621 H   0  0  0  0  0
    5.9430   -0.4219    3.0941 H   0  0  0  0  0
    5.9393   -0.7253   -3.8576 H   0  0  0  0  0
    5.3076   -1.2778   -6.1846 H   0  0  0  0  0
    3.1047   -0.5698   -7.0818 H   0  0  0  0  0
    1.5187    0.6766   -5.6380 H   0  0  0  0  0
    2.1188    1.2189   -3.3130 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 20  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL20223

>  <PubChem CID>
15167795

>  <Formula>
C21H16N2OS

>  <Molecular Weight>
344.432000

>  <IUPAC Name>
(3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(=CC3=CSC=C3)C1=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N/C(=C/C3=CSC=C3)/C1=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H16N2OS/c1-23-19-10-6-5-9-17(19)20(16-7-3-2-4-8-16)22-18(21(23)24)13-15-11-12-25-14-15/h2-14H,1H3/b18-13+

>  <InChI Key>
BLZAGSMIZITJHD-QGOAFFKASA-N

