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canSAR1144915
FEATURES
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NAMES
    SMILES
    CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
    InChI
    InChI=1S/C177H269N49O36/c1-15-18-52-119(150(237)203-122(58-33-38-73-180)155(242)215-134(86-109-91-196-117-54-29-26-50-114(109)117)161(248)206-121(57-32-37-72-179)154(241)211-128(174(261)262)60-35-40-75-182)202-151(238)124(61-41-76-192-175(185)186)204-152(239)125(62-42-77-193-176(187)188)208-164(251)137(89-142(184)233)217-168(255)140-64-44-79-226(140)173(260)138(84-106-47-23-20-24-48-106)220-163(250)135(87-110-92-197-118-55-30-27-51-115(110)118)219-170(257)144(99(9)17-3)222-156(243)123(59-34-39-74-181)210-169(256)143(98(8)16-2)223-157(244)127(69-70-141(183)232)209-153(240)126(63-43-78-194-177(189)190)207-159(246)130(81-97(6)7)212-147(234)100(10)199-149(236)120(56-31-36-71-178)205-160(247)132(82-105-45-21-19-22-46-105)214-167(254)139(94-227)221-172(259)146(103(13)229)225-166(253)136(88-111-93-191-95-198-111)216-162(249)133(85-108-90-195-116-53-28-25-49-113(108)116)213-148(235)101(11)200-158(245)131(83-107-65-67-112(231)68-66-107)218-171(258)145(102(12)228)224-165(252)129(80-96(4)5)201-104(14)230/h19-30,45-51,53-55,65-68,90-93,95-103,119-140,143-146,195-197,227-229,231H,15-18,31-44,52,56-64,69-89,94,178-182H2,1-14H3,(H2,183,232)(H2,184,233)(H,191,198)(H,199,236)(H,200,245)(H,201,230)(H,202,238)(H,203,237)(H,204,239)(H,205,247)(H,206,248)(H,207,246)(H,208,251)(H,209,240)(H,210,256)(H,211,241)(H,212,234)(H,213,235)(H,214,254)(H,215,242)(H,216,249)(H,217,255)(H,218,258)(H,219,257)(H,220,250)(H,221,259)(H,222,243)(H,223,244)(H,224,252)(H,225,253)(H,261,262)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t98-,99-,100-,101-,102+,103+,119-,120-,121-,122-,123-,124-,125-,126-,127+,128-,129-,130-,131-,132-,133-,134-,135+,136-,137-,138-,139-,140-,143-,144-,145-,146-/m0/s1
    MOLECULAR FORMULA
    C177H269N49O36
    CROSS REFERENCES
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    canSAR1144915

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 3657.07
    AlogP -5.51
    HBond donors 62
    HBond acceptors 85
    Atoms 531
    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 canSAR1144915.