
 CHEMBL115612

 64 67  0  0  0  0  0  0  0  0999 V2000
    6.7593    1.3762   -4.8811 C   0  0  0  0  0
    6.4777    1.0088   -3.4176 C   0  0  0  0  0
    5.0771    0.3974   -3.2954 C   0  0  0  0  0
    7.5050   -0.0373   -2.9519 C   0  0  0  0  0
    6.6335    2.2894   -2.5668 C   0  0  0  0  0
    7.7283    2.5841   -2.0767 O   0  0  0  0  0
    5.4426    3.2593   -2.5113 C   0  0  0  0  0
    5.6611    4.4264   -1.6523 N   0  0  0  0  0
    6.1904    5.6339   -2.2134 C   0  0  0  0  0
    7.0757    5.5576   -3.3060 C   0  0  0  0  0
    7.6718    6.6984   -3.8520 C   0  0  0  0  0
    7.3979    7.9482   -3.3165 C   0  0  0  0  0
    6.5041    8.0573   -2.2557 C   0  0  0  0  0
    5.8695    6.9173   -1.7258 C   0  0  0  0  0
    4.8134    7.1351   -0.6889 C   0  0  0  0  0
    4.7666    6.4905    0.4322 N   0  0  0  0  0
    5.7508    5.4397    0.6559 C   0  0  0  0  0
    5.3791    4.2549   -0.2876 C   0  0  0  0  0
    4.8456    3.2191    0.1284 O   0  0  0  0  0
    5.5588    5.0867    2.0353 N   0  0  0  0  0
    6.4965    4.3697    2.7337 C   0  0  0  0  0
    7.5688    4.0460    2.2471 O   0  0  0  0  0
    6.0248    4.0613    3.9923 N   0  0  0  0  0
    6.6480    3.2773    4.9825 C   0  0  0  0  0
    7.9655    2.8290    4.9054 C   0  0  0  0  0
    8.5010    2.0486    5.9316 C   0  0  0  0  0
    7.7168    1.6963    7.0307 C   0  0  0  0  0
    6.3801    2.0885    7.1004 C   0  0  0  0  0
    5.8766    2.9308    6.1037 C   0  0  0  0  0
    5.6279    1.8312    8.2555 N   0  0  0  0  0
    3.7215    8.1421   -0.9590 C   0  0  0  0  0
    2.7896    8.4401    0.0318 C   0  0  0  0  0
    1.7797    9.3553   -0.2519 C   0  0  0  0  0
    1.7288    9.9433   -1.5101 C   0  0  0  0  0
    2.6895    9.5829   -2.4400 C   0  0  0  0  0
    3.6769    8.6938   -2.1974 N   0  0  0  0  0
    7.7546    1.8219   -4.9929 H   0  0  0  0  0
    6.0350    2.1070   -5.2575 H   0  0  0  0  0
    6.7111    0.4940   -5.5293 H   0  0  0  0  0
    4.3088    1.0531   -3.7198 H   0  0  0  0  0
    4.8160    0.2139   -2.2468 H   0  0  0  0  0
    5.0130   -0.5574   -3.8300 H   0  0  0  0  0
    8.5327    0.3223   -3.0794 H   0  0  0  0  0
    7.4108   -0.9692   -3.5212 H   0  0  0  0  0
    7.3706   -0.2751   -1.8904 H   0  0  0  0  0
    4.5733    2.7132   -2.1329 H   0  0  0  0  0
    5.1966    3.5931   -3.5247 H   0  0  0  0  0
    7.3774    4.6031   -3.7274 H   0  0  0  0  0
    8.3683    6.6009   -4.6808 H   0  0  0  0  0
    7.8670    8.8367   -3.7299 H   0  0  0  0  0
    6.2814    9.0471   -1.8623 H   0  0  0  0  0
    6.7883    5.7607    0.5117 H   0  0  0  0  0
    4.8879    5.6509    2.5222 H   0  0  0  0  0
    5.0531    4.2806    4.1408 H   0  0  0  0  0
    8.6040    3.0829    4.0648 H   0  0  0  0  0
    9.5353    1.7197    5.8733 H   0  0  0  0  0
    8.1591    1.1059    7.8283 H   0  0  0  0  0
    4.8603    3.3032    6.1960 H   0  0  0  0  0
    4.6253    1.8468    8.0968 H   0  0  0  0  0
    5.9203    0.9901    8.7435 H   0  0  0  0  0
    2.8391    7.9670    1.0071 H   0  0  0  0  0
    1.0383    9.6039    0.5026 H   0  0  0  0  0
    0.9564   10.6620   -1.7612 H   0  0  0  0  0
    2.6896   10.0139   -3.4375 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 52  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  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
M  END

>  <Chemical Name>
CHEMBL115612

>  <PubChem CID>
23844130

>  <Formula>
C27H28N6O3

>  <Molecular Weight>
484.560000

>  <IUPAC Name>
1-(3-aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)N)C4=CC=CC=N4

>  <Isomeric SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)N)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C27H28N6O3/c1-27(2,3)22(34)16-33-21-13-5-4-11-19(21)23(20-12-6-7-14-29-20)31-24(25(33)35)32-26(36)30-18-10-8-9-17(28)15-18/h4-15,24H,16,28H2,1-3H3,(H2,30,32,36)/t24-/m0/s1

>  <InChI Key>
ABJHMASUFPDZRW-DEOSSOPVSA-N

