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canSAR1125745
FEATURES
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NAMES
    SMILES
    CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCC[S+]([O-])CCO)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
    InChI
    InChI=1S/C130H208N38O34S7/c1-65(2)46-82-107(179)142-56-101(175)147-78(27-21-38-140-129(135)136)109(181)162-92-59-204-203-43-36-100(174)148-90(54-99(133)173)119(191)156-86(50-69(9)10)115(187)158-89(53-76-55-139-64-144-76)118(190)157-87(51-74-24-17-16-18-25-74)116(188)165-95-62-207-205-60-93(164-117(189)88(52-75-30-32-77(33-31-75)202-42-45-209(201)44-41-169)159-127(199)104(73(15)171)167-126(198)97-29-23-40-168(97)128(200)72(14)146-122(92)194)121(193)145-71(13)106(178)161-96(125(197)166-103(70(11)12)105(134)177)63-208-206-61-94(163-111(183)80(28-22-39-141-130(137)138)150-114(186)85(49-68(7)8)155-112(184)81(152-124(95)196)34-35-98(132)172)123(195)151-79(26-19-20-37-131)110(182)160-91(58-170)120(192)154-83(47-66(3)4)108(180)143-57-102(176)149-84(48-67(5)6)113(185)153-82/h16-18,24-25,30-33,55,64-73,78-97,103-104,169-171H,19-23,26-29,34-54,56-63,131H2,1-15H3,(H2,132,172)(H2,133,173)(H2,134,177)(H,139,144)(H,142,179)(H,143,180)(H,145,193)(H,146,194)(H,147,175)(H,148,174)(H,149,176)(H,150,186)(H,151,195)(H,152,196)(H,153,185)(H,154,192)(H,155,184)(H,156,191)(H,157,190)(H,158,187)(H,159,199)(H,160,182)(H,161,178)(H,162,181)(H,163,183)(H,164,189)(H,165,188)(H,166,197)(H,167,198)(H4,135,136,140)(H4,137,138,141)/t71-,72-,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,103-,104-,209?/m0/s1
    MOLECULAR FORMULA
    C130H208N38O34S7
    CROSS REFERENCES
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    canSAR1125745

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 3069.38
    AlogP -9.91
    HBond donors 45
    HBond acceptors 72
    Atoms 417
    Contains toxicophore No
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1125745.