
 CHEMBL430516

 65 68  0  0  0  0  0  0  0  0999 V2000
    6.8528   -1.3537   -2.4365 C   0  0  0  0  0
    5.8446   -0.6536   -1.5055 C   0  0  0  0  0
    4.4489   -1.2133   -1.8133 C   0  0  0  0  0
    6.2233   -0.9405   -0.0486 C   0  0  0  0  0
    5.9112    0.8709   -1.7419 C   0  0  0  0  0
    6.9238    1.3887   -2.2243 O   0  0  0  0  0
    4.6717    1.7179   -1.4022 C   0  0  0  0  0
    5.0086    3.0856   -0.9939 N   0  0  0  0  0
    5.0664    4.1453   -1.9625 C   0  0  0  0  0
    5.2380    3.8313   -3.3269 C   0  0  0  0  0
    5.3493    4.8183   -4.3126 C   0  0  0  0  0
    5.3139    6.1569   -3.9600 C   0  0  0  0  0
    5.1240    6.5033   -2.6268 C   0  0  0  0  0
    4.9453    5.5134   -1.6359 C   0  0  0  0  0
    4.5139    5.9993   -0.2843 C   0  0  0  0  0
    4.9989    5.5814    0.8379 N   0  0  0  0  0
    6.0341    4.5637    0.7757 C   0  0  0  0  0
    5.3755    3.2239    0.3533 C   0  0  0  0  0
    5.2009    2.2969    1.1566 O   0  0  0  0  0
    6.5425    4.4461    2.1167 N   0  0  0  0  0
    7.7830    3.9197    2.3444 C   0  0  0  0  0
    8.5504    3.6469    1.4254 O   0  0  0  0  0
    8.0169    3.7074    3.6844 N   0  0  0  0  0
    9.2470    3.2835    4.2327 C   0  0  0  0  0
   10.4692    3.5222    3.6003 C   0  0  0  0  0
   11.6626    3.1154    4.1956 C   0  0  0  0  0
   11.6387    2.4420    5.4155 C   0  0  0  0  0
   10.4240    2.1397    6.0346 C   0  0  0  0  0
    9.2383    2.6299    5.4720 C   0  0  0  0  0
   10.4154    1.5489    7.3072 N   0  0  0  0  0
    3.4539    7.0650   -0.2106 C   0  0  0  0  0
    3.5018    7.9961    0.8350 C   0  0  0  0  0
    2.5634    9.0278    0.9018 C   0  0  0  0  0
    1.5715    9.1330   -0.0721 C   0  0  0  0  0
    1.5021    8.1959   -1.1020 C   0  0  0  0  0
    2.4318    7.1555   -1.1658 C   0  0  0  0  0
    7.8817   -1.0395   -2.2262 H   0  0  0  0  0
    6.6475   -1.1171   -3.4872 H   0  0  0  0  0
    6.8118   -2.4429   -2.3226 H   0  0  0  0  0
    4.1112   -0.9050   -2.8092 H   0  0  0  0  0
    3.7014   -0.8719   -1.0898 H   0  0  0  0  0
    4.4450   -2.3088   -1.7807 H   0  0  0  0  0
    7.2504   -0.6205    0.1630 H   0  0  0  0  0
    6.1535   -2.0109    0.1757 H   0  0  0  0  0
    5.5687   -0.4092    0.6496 H   0  0  0  0  0
    4.1304    1.2382   -0.5813 H   0  0  0  0  0
    3.9893    1.7240   -2.2585 H   0  0  0  0  0
    5.3433    2.8051   -3.6675 H   0  0  0  0  0
    5.4933    4.5306   -5.3515 H   0  0  0  0  0
    5.4221    6.9281   -4.7186 H   0  0  0  0  0
    5.0853    7.5606   -2.3689 H   0  0  0  0  0
    6.8591    4.8240    0.1031 H   0  0  0  0  0
    6.0499    4.9518    2.8307 H   0  0  0  0  0
    7.1850    3.5491    4.2341 H   0  0  0  0  0
   10.5189    4.0536    2.6543 H   0  0  0  0  0
   12.6090    3.3323    3.7081 H   0  0  0  0  0
   12.5789    2.1489    5.8740 H   0  0  0  0  0
    8.2995    2.4671    5.9929 H   0  0  0  0  0
    9.5500    1.0605    7.5164 H   0  0  0  0  0
   11.2279    0.9633    7.4779 H   0  0  0  0  0
    4.2773    7.9295    1.5948 H   0  0  0  0  0
    2.6104    9.7512    1.7119 H   0  0  0  0  0
    0.8475    9.9429   -0.0244 H   0  0  0  0  0
    0.7233    8.2755   -1.8565 H   0  0  0  0  0
    2.3461    6.4288   -1.9690 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
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 14 15  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
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 20 21  1  0  0  0
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 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 57  1  0  0  0
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 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
 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL430516

>  <PubChem CID>
23815458

>  <Formula>
C28H29N5O3

>  <Molecular Weight>
483.572000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

>  <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=C4

>  <InChI Std. ID>
InChI=1S/C28H29N5O3/c1-28(2,3)23(34)17-33-22-15-8-7-14-21(22)24(18-10-5-4-6-11-18)31-25(26(33)35)32-27(36)30-20-13-9-12-19(29)16-20/h4-16,25H,17,29H2,1-3H3,(H2,30,32,36)/t25-/m0/s1

>  <InChI Key>
BCKBRPCMBQSENO-VWLOTQADSA-N

