
 CHEMBL270402

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.8727    0.2288   -0.5805 C   0  0  0  0  0
    2.2815    0.0507   -0.2305 N   0  0  0  0  0
    2.5194   -0.8674    0.8882 C   0  0  0  0  0
    3.0814    1.2144   -0.1655 C   0  0  0  0  0
    2.5323    2.4683    0.1738 C   0  0  0  0  0
    3.2823    3.6568    0.1957 C   0  0  0  0  0
    4.6561    3.5839   -0.1113 C   0  0  0  0  0
    5.2413    2.3418   -0.3806 C   0  0  0  0  0
    4.4657    1.1752   -0.4415 C   0  0  0  0  0
    5.1257   -0.0204   -0.8928 C   0  0  0  0  0
    5.6744   -1.0017   -1.3101 C   0  0  0  0  0
    6.2917   -2.1824   -1.8337 C   0  0  0  0  0
    7.1628   -2.0988   -2.9226 C   0  0  0  0  0
    7.7332   -3.2591   -3.4520 C   0  0  0  0  0
    7.4340   -4.5016   -2.8928 C   0  0  0  0  0
    6.5701   -4.5857   -1.8010 C   0  0  0  0  0
    5.9999   -3.4266   -1.2710 C   0  0  0  0  0
    5.5152    4.6979   -0.1981 N   0  0  0  0  0
    5.1698    5.9676   -0.5671 C   0  0  0  0  0
    6.0149    6.8602   -0.6161 O   0  0  0  0  0
    3.7538    6.1945   -0.9996 C   0  0  0  0  0
    2.8136    5.9796    0.1514 C   0  0  0  0  0
    2.5980    4.8046    0.6601 N   0  0  0  0  0
    2.1083    7.1675    0.7222 C   0  0  0  0  0
    0.8444    6.9993    1.3091 C   0  0  0  0  0
    0.1634    8.1067    1.8381 C   0  0  0  0  0
    0.7580    9.3769    1.7822 C   0  0  0  0  0
    2.0226    9.5374    1.2171 C   0  0  0  0  0
    2.7001    8.4364    0.6946 C   0  0  0  0  0
   -1.1187    7.9680    2.4304 N   0  0  0  0  0
   -1.8812    6.8343    2.5974 C   0  0  0  0  0
   -3.0247    7.2700    3.2205 C   0  0  0  0  0
   -2.9519    8.6135    3.4179 N   0  0  0  0  0
   -1.7908    9.0338    2.9356 N   0  0  0  0  0
    0.7636    0.8601   -1.4697 H   0  0  0  0  0
    0.2968    0.6597    0.2460 H   0  0  0  0  0
    0.4255   -0.7413   -0.8244 H   0  0  0  0  0
    1.7943   -1.6896    0.8680 H   0  0  0  0  0
    2.4182   -0.3581    1.8534 H   0  0  0  0  0
    3.5096   -1.3287    0.8333 H   0  0  0  0  0
    1.4858    2.5461    0.4551 H   0  0  0  0  0
    6.3010    2.2799   -0.6209 H   0  0  0  0  0
    7.3955   -1.1357   -3.3702 H   0  0  0  0  0
    8.4050   -3.1947   -4.3044 H   0  0  0  0  0
    7.8713   -5.4052   -3.3099 H   0  0  0  0  0
    6.3352   -5.5535   -1.3658 H   0  0  0  0  0
    5.3207   -3.5001   -0.4256 H   0  0  0  0  0
    6.5154    4.5494   -0.1403 H   0  0  0  0  0
    3.6610    7.1956   -1.4292 H   0  0  0  0  0
    3.5025    5.5069   -1.8164 H   0  0  0  0  0
    0.4164    6.0011    1.3349 H   0  0  0  0  0
    0.2541   10.2555    2.1839 H   0  0  0  0  0
    2.4840   10.5223    1.1913 H   0  0  0  0  0
    3.6977    8.5921    0.2904 H   0  0  0  0  0
   -1.5664    5.8542    2.2790 H   0  0  0  0  0
   -3.8852    6.6968    3.5341 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6 23  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 11  3  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 30  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 54  1  0  0  0
 30 31  1  0  0  0
 30 34  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL270402

>  <PubChem CID>
10204007

>  <Formula>
C27H22N6O

>  <Molecular Weight>
446.514000

>  <IUPAC Name>
7-(dimethylamino)-8-(2-phenylethynyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C1=CC2=C(C=C1C#CC3=CC=CC=C3)NC(=O)CC(=N2)C4=CC(=CC=C4)N5C=CN=N5

>  <Isomeric SMILES>
CN(C)C1=CC2=C(C=C1C#CC3=CC=CC=C3)NC(=O)CC(=N2)C4=CC(=CC=C4)N5C=CN=N5

>  <InChI Std. ID>
InChI=1S/C27H22N6O/c1-32(2)26-17-25-24(16-21(26)12-11-19-7-4-3-5-8-19)30-27(34)18-23(29-25)20-9-6-10-22(15-20)33-14-13-28-31-33/h3-10,13-17H,18H2,1-2H3,(H,30,34)

>  <InChI Key>
AKHVLIYLESRYKL-UHFFFAOYSA-N

