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canSAR2053314
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
    InChI
    InChI=1S/C177H272N52O46S7/c1-13-93(10)140-174(275)229-65-34-49-131(229)169(270)215-122(77-137(241)242)158(259)213-120(75-132(183)233)156(257)214-121(76-136(239)240)157(258)202-107(44-25-29-60-181)149(250)219-127-85-280-278-83-125(162(263)204-105(42-23-27-58-179)146(247)211-117(71-97-50-52-100(232)53-51-97)160(261)225-138(91(6)7)170(271)208-113(142(184)243)69-95-35-16-14-17-36-95)221-154(255)118(72-98-78-195-103-40-21-20-39-101(98)103)212-147(248)104(41-22-26-57-178)201-155(256)119(73-99-79-191-88-197-99)216-172(273)141(94(11)231)227-152(253)109(46-31-62-193-176(187)188)203-161(262)123(81-230)217-165(266)128-86-281-282-87-129(167(268)226-140)220-148(249)106(43-24-28-59-180)199-145(246)108(45-30-61-192-175(185)186)200-151(252)111(56-66-276-12)205-153(254)116(70-96-37-18-15-19-38-96)198-133(234)80-196-144(245)114(67-89(2)3)209-164(265)124(218-143(244)102(182)74-135(237)238)82-277-279-84-126(222-166(127)267)163(264)207-112(47-32-63-194-177(189)190)173(274)228-64-33-48-130(228)168(269)206-110(54-55-134(235)236)150(251)210-115(68-90(4)5)159(260)224-139(92(8)9)171(272)223-128/h14-21,35-40,50-53,78-79,88-94,102,104-131,138-141,195,230-232H,13,22-34,41-49,54-77,80-87,178-182H2,1-12H3,(H2,183,233)(H2,184,243)(H,191,197)(H,196,245)(H,198,234)(H,199,246)(H,200,252)(H,201,256)(H,202,258)(H,203,262)(H,204,263)(H,205,254)(H,206,269)(H,207,264)(H,208,271)(H,209,265)(H,210,251)(H,211,247)(H,212,248)(H,213,259)(H,214,257)(H,215,270)(H,216,273)(H,217,266)(H,218,244)(H,219,250)(H,220,249)(H,221,255)(H,222,267)(H,223,272)(H,224,260)(H,225,261)(H,226,268)(H,227,253)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t93-,94+,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,138-,139-,140-,141-/m0/s1
    MOLECULAR FORMULA
    C177H272N52O46S7
    CROSS REFERENCES
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    canSAR2053314

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 4085.86
    AlogP -12.20
    HBond donors 66
    HBond acceptors 98
    Atoms 554
    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 canSAR2053314.