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canSAR1062735
FEATURES
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NAMES
    SMILES
    CC(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
    InChI
    InChI=1S/C74H95ClN16O18/c1-38(2)30-52(63(98)82-51(18-10-28-79-73(76)77)71(106)91-29-11-19-59(91)70(105)89-90-74(78)107)83-69(104)58(37-108-72-62(97)61(96)60(95)39(3)109-72)88-65(100)54(32-42-22-26-47(94)27-23-42)85-68(103)57(36-92)87-67(102)56(34-45-35-80-50-17-8-7-16-49(45)50)86-64(99)53(31-41-20-24-46(75)25-21-41)84-66(101)55(81-40(4)93)33-44-14-9-13-43-12-5-6-15-48(43)44/h5-9,12-17,20-27,35,38-39,51-62,72,80,92,94-97H,10-11,18-19,28-34,36-37H2,1-4H3,(H,81,93)(H,82,98)(H,83,104)(H,84,101)(H,85,103)(H,86,99)(H,87,102)(H,88,100)(H,89,105)(H4,76,77,79)(H3,78,90,107)/t39-,51-,52-,53+,54-,55+,56+,57-,58+,59-,60-,61+,62+,72+/m0/s1
    MOLECULAR FORMULA
    C74H95ClN16O18
    CROSS REFERENCES
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    canSAR1062735

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1530.67
    AlogP -1.31
    HBond donors 22
    HBond acceptors 34
    Atoms 204
    Contains toxicophore Yes
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1062735.