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canSAR1992762
FEATURES
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NAMES
    SMILES
    CC(=O)N[C@H]1CSCC(=O)OCCOC(=O)CSC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](CSCC(=O)OCCOC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
    InChI
    InChI=1S/C140H199N41O31S7/c1-80(182)160-103-73-217-77-110(184)210-61-62-212-112(186)79-219-75-105-128(202)172-98(68-86-39-18-7-19-40-86)134(208)180-57-27-48-107(180)130(204)165-91(45-24-54-158-139(150)151)118(192)173-99(69-213)123(197)161-87(41-20-50-154-135(142)143)114(188)167-93(63-81-29-8-2-9-30-81)120(194)176-102(113(141)187)72-216-76-109(183)209-59-60-211-111(185)78-218-74-104(127(201)171-97(67-85-37-16-6-17-38-85)133(207)181-58-28-49-108(181)131(205)166-92(46-25-55-159-140(152)153)119(193)175-101(71-215)125(199)163-89(43-22-52-156-137(146)147)116(190)169-95(122(196)178-105)65-83-33-12-4-13-34-83)177-121(195)94(64-82-31-10-3-11-32-82)168-115(189)88(42-21-51-155-136(144)145)162-124(198)100(70-214)174-117(191)90(44-23-53-157-138(148)149)164-129(203)106-47-26-56-179(106)132(206)96(170-126(103)200)66-84-35-14-5-15-36-84/h2-19,29-40,87-108,213-215H,20-28,41-79H2,1H3,(H2,141,187)(H,160,182)(H,161,197)(H,162,198)(H,163,199)(H,164,203)(H,165,204)(H,166,205)(H,167,188)(H,168,189)(H,169,190)(H,170,200)(H,171,201)(H,172,202)(H,173,192)(H,174,191)(H,175,193)(H,176,194)(H,177,195)(H,178,196)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)(H4,152,153,159)/t87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104?,105?,106-,107-,108-/m0/s1
    MOLECULAR FORMULA
    C140H199N41O31S7
    CROSS REFERENCES
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    canSAR1992762

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 3174.33
    AlogP -8.37
    HBond donors 45
    HBond acceptors 72
    Atoms 418
    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 canSAR1992762.