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canSAR781459
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC1=O
    InChI
    InChI=1S/C70H110N24O20S2/c1-5-36(3)54-65(111)89-46(28-53(100)101)62(108)86-42(21-14-24-79-69(74)75)60(106)94-55(37(4)6-2)66(112)92-49(64(110)88-45(27-39-18-11-8-12-19-39)61(107)87-43(67(113)114)22-15-25-80-70(76)77)35-116-115-34-48(91-63(109)47(33-96)90-56(102)40(71)32-95)58(104)83-31-52(99)85-44(26-38-16-9-7-10-17-38)57(103)82-29-50(97)81-30-51(98)84-41(59(105)93-54)20-13-23-78-68(72)73/h7-12,16-19,36-37,40-49,54-55,95-96H,5-6,13-15,20-35,71H2,1-4H3,(H,81,97)(H,82,103)(H,83,104)(H,84,98)(H,85,99)(H,86,108)(H,87,107)(H,88,110)(H,89,111)(H,90,102)(H,91,109)(H,92,112)(H,93,105)(H,94,106)(H,100,101)(H,113,114)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/t36-,37-,40-,41+,42-,43+,44+,45-,46+,47-,48+,49+,54-,55+/m0/s1
    MOLECULAR FORMULA
    C70H110N24O20S2
    CROSS REFERENCES
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    canSAR781459

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1670.78
    AlogP -9.33
    HBond donors 32
    HBond acceptors 44
    Atoms 226
    Contains toxicophore No
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR781459.