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canSAR1156453
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
    InChI
    InChI=1S/C113H174N32O32S4/c1-10-57(6)90(145-108(172)81(54-181)142-103(167)75(44-62-26-15-12-16-27-62)137-101(165)73(42-55(2)3)135-97(161)68(31-20-22-40-115)130-106(170)80(53-180)141-102(166)74(43-61-24-13-11-14-25-61)136-98(162)69(32-23-41-122-113(120)121)129-94(158)65(116)46-84(119)149)111(175)133-70(33-36-82(117)147)95(159)124-50-86(151)143-91(60(9)146)109(173)125-49-85(150)128-77(47-88(154)155)104(168)144-89(56(4)5)110(174)132-67(30-19-21-39-114)96(160)126-58(7)92(156)139-78(51-178)105(169)131-71(35-38-87(152)153)99(163)138-76(45-63-48-123-66-29-18-17-28-64(63)66)100(164)127-59(8)93(157)140-79(52-179)107(171)134-72(112(176)177)34-37-83(118)148/h11-18,24-29,48,55-60,65,67-81,89-91,123,146,178-181H,10,19-23,30-47,49-54,114-116H2,1-9H3,(H2,117,147)(H2,118,148)(H2,119,149)(H,124,159)(H,125,173)(H,126,160)(H,127,164)(H,128,150)(H,129,158)(H,130,170)(H,131,169)(H,132,174)(H,133,175)(H,134,171)(H,135,161)(H,136,162)(H,137,165)(H,138,163)(H,139,156)(H,140,157)(H,141,166)(H,142,167)(H,143,151)(H,144,168)(H,145,172)(H,152,153)(H,154,155)(H,176,177)(H4,120,121,122)/t57-,58-,59-,60+,65-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-,91-/m0/s1
    MOLECULAR FORMULA
    C113H174N32O32S4
    CROSS REFERENCES
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    canSAR1156453

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2619.19
    AlogP -10.31
    HBond donors 43
    HBond acceptors 64
    Atoms 355
    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 canSAR1156453.