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canSAR1150469
FEATURES
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NAMES
    SMILES
    CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
    InChI
    InChI=1S/C105H143N25O34S4/c1-51(2)35-67(119-103(161)76(47-166)127-98(156)72(40-58-44-109-50-112-58)124-96(154)69(37-55-17-9-6-10-18-55)121-95(153)70(38-56-22-24-59(132)25-23-56)122-102(160)75(46-165)126-87(145)52(3)107)93(151)120-68(36-54-15-7-5-8-16-54)94(152)115-63(26-30-81(135)136)88(146)111-45-80(134)113-73(41-79(108)133)99(157)125-74(42-85(143)144)100(158)118-64(27-31-82(137)138)90(148)117-66(29-33-84(141)142)92(150)130-86(53(4)131)104(162)128-77(48-167)101(159)114-62(21-13-14-34-106)89(147)116-65(28-32-83(139)140)91(149)123-71(97(155)129-78(49-168)105(163)164)39-57-43-110-61-20-12-11-19-60(57)61/h5-12,15-20,22-25,43-44,50-53,62-78,86,110,131-132,165-168H,13-14,21,26-42,45-49,106-107H2,1-4H3,(H2,108,133)(H,109,112)(H,111,146)(H,113,134)(H,114,159)(H,115,152)(H,116,147)(H,117,148)(H,118,158)(H,119,161)(H,120,151)(H,121,153)(H,122,160)(H,123,149)(H,124,154)(H,125,157)(H,126,145)(H,127,156)(H,128,162)(H,129,155)(H,130,150)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,163,164)/t52-,53+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,86-/m0/s1
    MOLECULAR FORMULA
    C105H143N25O34S4
    CROSS REFERENCES
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    canSAR1150469

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2425.91
    AlogP -7.53
    HBond donors 35
    HBond acceptors 59
    Atoms 311
    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 canSAR1150469.