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canSAR466198
FEATURES
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NAMES
    SMILES
    CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
    InChI
    InChI=1S/C64H87N13O18S2/c1-33(2)52(64(94)95)75-61(91)48(32-97)74-57(87)44(27-36-18-20-38(79)21-19-36)69-55(85)42(16-9-10-24-65)68-58(88)45(28-37-30-67-41-15-8-7-14-39(37)41)71-56(86)43(26-35-12-5-4-6-13-35)70-60(90)47(31-96)73-59(89)46(29-51(82)83)72-62(92)49-17-11-25-77(49)63(93)53(34(3)78)76-54(84)40(66)22-23-50(80)81/h4-8,12-15,18-21,30,33-34,40,42-49,52-53,67,78-79,96-97H,9-11,16-17,22-29,31-32,65-66H2,1-3H3,(H,68,88)(H,69,85)(H,70,90)(H,71,86)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,84)(H,80,81)(H,82,83)(H,94,95)/t34-,40+,42+,43+,44-,45+,46+,47+,48+,49-,52+,53+/m1/s1
    MOLECULAR FORMULA
    C64H87N13O18S2
    CROSS REFERENCES
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    canSAR466198

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1389.57
    AlogP -1.97
    HBond donors 19
    HBond acceptors 31
    Atoms 184
    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 canSAR466198.