
 CHEMBL285746

 79 83  0  0  0  0  0  0  0  0999 V2000
   11.5865    3.1745   -0.4495 C   0  0  0  0  0
   10.6736    3.8550   -1.4255 C   0  0  0  0  0
    9.3218    4.0529   -1.1100 C   0  0  0  0  0
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    8.9737    5.1834   -3.2143 C   0  0  0  0  0
   10.3037    4.9383   -3.5608 C   0  0  0  0  0
   11.1518    4.2825   -2.6684 C   0  0  0  0  0
    7.1583    4.9940   -1.5618 N   0  0  0  0  0
    6.4206    6.1114   -1.8946 C   0  0  0  0  0
    6.7837    7.0362   -2.6107 O   0  0  0  0  0
    5.2242    6.1144   -1.2276 N   0  0  0  0  0
    4.4468    7.3129   -1.0752 C   0  0  0  0  0
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    2.5019    9.4463   -1.1670 C   0  0  0  0  0
    1.8788   10.4225   -1.9637 C   0  0  0  0  0
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    4.0899   11.1758   -0.4561 C   0  0  0  0  0
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    4.6842    7.7667    0.2904 N   0  0  0  0  0
    4.4683    9.4165    2.0050 C   0  0  0  0  0
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    0.5679    6.9819    0.9806 N   0  0  0  0  0
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   -1.2018    3.5104   -1.3452 N   0  0  0  0  0
   -0.9020    1.9053   -2.8361 N   0  0  0  0  0
   11.2833    3.3914    0.5804 H   0  0  0  0  0
   12.6149    3.5357   -0.5622 H   0  0  0  0  0
   11.5695    2.0926   -0.6051 H   0  0  0  0  0
    8.9466    3.7083   -0.1501 H   0  0  0  0  0
    8.3351    5.7055   -3.9214 H   0  0  0  0  0
   10.6800    5.2740   -4.5236 H   0  0  0  0  0
   12.1909    4.1196   -2.9448 H   0  0  0  0  0
    6.8829    4.5791   -0.6843 H   0  0  0  0  0
    4.7935    5.2483   -0.9425 H   0  0  0  0  0
    4.7390    8.0386   -1.8417 H   0  0  0  0  0
    1.0514   10.1823   -2.6251 H   0  0  0  0  0
    1.8721   12.4632   -2.6680 H   0  0  0  0  0
    3.8580   13.1251   -1.3404 H   0  0  0  0  0
    4.9639   11.4765    0.1196 H   0  0  0  0  0
    6.2551    8.2244    2.2713 H   0  0  0  0  0
    6.6384    8.9744    4.5964 H   0  0  0  0  0
    5.0782   10.5852    5.6601 H   0  0  0  0  0
    3.1126   11.4252    4.4021 H   0  0  0  0  0
    2.6964   10.6726    2.0967 H   0  0  0  0  0
    0.5024    6.8386   -1.9193 H   0  0  0  0  0
    0.1050    8.5444   -1.9408 H   0  0  0  0  0
    1.4373    6.5132    0.7409 H   0  0  0  0  0
   -0.5945    7.4918    2.6224 H   0  0  0  0  0
    0.7296    6.3451    2.9269 H   0  0  0  0  0
   -0.5291    4.5964    1.6050 H   0  0  0  0  0
   -1.8753    5.7328    1.3995 H   0  0  0  0  0
   -3.7409    4.4021    2.4031 H   0  0  0  0  0
   -3.6798    3.5260    3.9281 H   0  0  0  0  0
   -2.2682    1.1328    3.9859 H   0  0  0  0  0
   -1.6640    3.7564   -0.4681 H   0  0  0  0  0
   -1.6097    4.0305   -2.1118 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 47  1  0  0  0
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  6  7  2  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL285746

>  <PubChem CID>
44280252

>  <Formula>
C32H33N9O3S2

>  <Molecular Weight>
655.796000

>  <IUPAC Name>
N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)NCCSCC5=CSC(=N5)N=C(N)N

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)NCCSCC5=CSC(=N5)N=C(N)N

>  <InChI Std. ID>
InChI=1S/C32H33N9O3S2/c1-20-8-7-11-22(16-20)36-31(44)39-28-29(43)41(25-13-6-5-12-24(25)27(38-28)21-9-3-2-4-10-21)17-26(42)35-14-15-45-18-23-19-46-32(37-23)40-30(33)34/h2-13,16,19,28H,14-15,17-18H2,1H3,(H,35,42)(H2,36,39,44)(H4,33,34,37,40)

>  <InChI Key>
TYYIQPKNUREZGD-UHFFFAOYSA-N

