
 CHEMBL2179912

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.7042    6.6213   -8.0923 C   0  0  0  0  0
    4.8678    5.7607   -7.5557 C   0  0  0  0  0
    4.6706    4.3313   -8.1109 C   0  0  0  0  0
    6.2011    6.2915   -8.1244 C   0  0  0  0  0
    4.9022    5.8324   -6.0183 C   0  0  0  0  0
    4.7971    4.6892   -5.2091 C   0  0  0  0  0
    4.8605    4.7804   -3.8162 C   0  0  0  0  0
    5.0526    6.0216   -3.2044 C   0  0  0  0  0
    5.0944    7.1791   -3.9754 C   0  0  0  0  0
    5.0400    7.0783   -5.3696 C   0  0  0  0  0
    5.1504    6.1057   -1.4268 S   0  0  0  0  0
    4.8090    7.4595   -1.0353 O   0  0  0  0  0
    4.3640    4.9893   -0.9386 O   0  0  0  0  0
    6.7902    5.8427   -1.0447 N   0  0  0  0  0
    7.6822    6.9979   -0.9215 C   0  0  0  0  0
    8.0062    7.7262   -2.1868 C   0  0  0  0  0
    8.3675    7.0673   -3.3542 C   0  0  0  0  0
    8.4309    5.6890   -3.5055 N   0  0  0  0  0
    8.0823    4.5691   -2.7301 C   0  0  0  0  0
    7.3920    4.6143   -1.4985 C   0  0  0  0  0
    7.2086    3.4310   -0.7538 C   0  0  0  0  0
    7.6594    2.2040   -1.2429 C   0  0  0  0  0
    8.3071    2.1444   -2.4703 C   0  0  0  0  0
    8.5292    3.3162   -3.1934 C   0  0  0  0  0
    6.5128    3.4446    0.8313 Cl  0  0  0  0  0
    8.6938    7.7470   -4.4788 N   0  0  0  0  0
    8.6624    9.1107   -4.4799 C   0  0  0  0  0
    8.3224    9.8301   -3.3422 C   0  0  0  0  0
    7.9979    9.1295   -2.1888 C   0  0  0  0  0
    9.0031    9.8687   -5.7544 C   0  0  0  0  0
    7.9972   10.7065   -6.1440 F   0  0  0  0  0
   10.1029   10.6639   -5.6099 F   0  0  0  0  0
    9.2576    9.0730   -6.8317 F   0  0  0  0  0
    3.8267    7.6826   -7.8494 H   0  0  0  0  0
    2.7462    6.2952   -7.6705 H   0  0  0  0  0
    3.6302    6.5501   -9.1835 H   0  0  0  0  0
    3.7258    3.8929   -7.7693 H   0  0  0  0  0
    5.4862    3.6642   -7.8083 H   0  0  0  0  0
    4.6473    4.3329   -9.2072 H   0  0  0  0  0
    6.3745    7.3416   -7.8638 H   0  0  0  0  0
    6.2184    6.2242   -9.2184 H   0  0  0  0  0
    7.0513    5.7138   -7.7416 H   0  0  0  0  0
    4.6646    3.6989   -5.6368 H   0  0  0  0  0
    4.7709    3.8752   -3.2186 H   0  0  0  0  0
    5.1933    8.1566   -3.5110 H   0  0  0  0  0
    5.1141    7.9958   -5.9497 H   0  0  0  0  0
    8.6271    6.6787   -0.4599 H   0  0  0  0  0
    7.2427    7.6832   -0.1852 H   0  0  0  0  0
    8.6979    5.4899   -4.4648 H   0  0  0  0  0
    7.5147    1.2943   -0.6645 H   0  0  0  0  0
    8.6609    1.1905   -2.8558 H   0  0  0  0  0
    9.0683    3.2458   -4.1370 H   0  0  0  0  0
    8.3076   10.9165   -3.3495 H   0  0  0  0  0
    7.7283    9.6819   -1.2897 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 29  1  0  0  0
 16 17  2  0  0  0
 17 26  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2179912

>  <PubChem CID>
66901760

>  <Formula>
C23H21ClF3N3O2S

>  <Molecular Weight>
495.945000

>  <IUPAC Name>
6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC3=C(NC4=C2C(=CC=C4)Cl)N=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC3=C(NC4=C2C(=CC=C4)Cl)N=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H21ClF3N3O2S/c1-22(2,3)15-8-10-16(11-9-15)33(31,32)30-13-14-7-12-19(23(25,26)27)29-21(14)28-18-6-4-5-17(24)20(18)30/h4-12H,13H2,1-3H3,(H,28,29)

>  <InChI Key>
CBQIYLKRMLUSFL-UHFFFAOYSA-N

