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canSAR1146638
FEATURES
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NAMES
    SMILES
    CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
    InChI
    InChI=1S/C99H179N29O31S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-37-75(134)113-59(35-29-47-109-98(105)106)82(143)125-73(55-132)95(156)127-71(53-130)93(154)111-57(4)80(141)114-66(42-49-160-6)89(150)123-69(51-78(139)140)91(152)119-65(39-41-77(137)138)88(149)122-68(50-74(104)133)90(151)126-72(54-131)94(155)120-64(38-40-76(135)136)87(148)117-61(32-22-26-44-101)83(144)115-60(31-21-25-43-100)84(145)118-63(36-30-48-110-99(107)108)85(146)116-62(33-23-27-45-102)86(147)124-70(52-129)92(153)112-58(5)81(142)128-79(56(3)8-2)96(157)121-67(97(158)159)34-24-28-46-103/h56-73,79,129-132H,7-55,100-103H2,1-6H3,(H2,104,133)(H,111,154)(H,112,153)(H,113,134)(H,114,141)(H,115,144)(H,116,146)(H,117,148)(H,118,145)(H,119,152)(H,120,155)(H,121,157)(H,122,149)(H,123,150)(H,124,147)(H,125,143)(H,126,151)(H,127,156)(H,128,142)(H,135,136)(H,137,138)(H,139,140)(H,158,159)(H4,105,106,109)(H4,107,108,110)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1
    MOLECULAR FORMULA
    C99H179N29O31S
    CROSS REFERENCES
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    canSAR1146638

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2302.30
    AlogP -8.79
    HBond donors 44
    HBond acceptors 60
    Atoms 339
    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 canSAR1146638.