
 CHEMBL3736134

458463  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3736134

>  <PubChem CID>
127035881

>  <Formula>
C150H227FN40O39S

>  <Molecular Weight>
3265.765000

>  <IUPAC Name>


>  <XlogP>
-8.2

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
48

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)C#CC2=CC=C(C=C2)F)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC6=CN=CN6)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C#CC2=CC=C(C=C2)F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CN=CN6)N

>  <InChI Std. ID>
InChI=1S/C150H227FN40O39S/c1-16-80(10)121(188-116(200)71-165-128(210)110(68-117(201)202)182-143(225)112(72-192)185-127(209)96(155)67-92-70-162-75-166-92)147(229)183-109(63-87-34-32-85(33-35-87)30-31-86-36-44-91(151)45-37-86)141(223)191-122(84(14)195)148(230)184-111(69-118(203)204)140(222)187-114(74-194)144(226)181-108(66-90-42-50-95(198)51-43-90)139(221)186-113(73-193)142(224)173-101(29-24-59-164-150(160)161)134(216)179-106(64-88-38-46-93(196)47-39-88)137(219)172-100(28-23-58-163-149(158)159)132(214)170-97(25-17-20-55-152)130(212)174-102(52-53-115(156)199)135(217)175-103(54-60-231-15)129(211)168-83(13)126(208)189-119(78(6)7)145(227)176-99(27-19-22-57-154)131(213)171-98(26-18-21-56-153)133(215)180-107(65-89-40-48-94(197)49-41-89)138(220)178-105(62-77(4)5)136(218)169-81(11)124(206)167-82(12)125(207)190-120(79(8)9)146(228)177-104(123(157)205)61-76(2)3/h32-51,70,75-84,96-114,119-122,192-198H,16-29,52-69,71-74,152-155H2,1-15H3,(H2,156,199)(H2,157,205)(H,162,166)(H,165,210)(H,167,206)(H,168,211)(H,169,218)(H,170,214)(H,171,213)(H,172,219)(H,173,224)(H,174,212)(H,175,217)(H,176,227)(H,177,228)(H,178,220)(H,179,216)(H,180,215)(H,181,226)(H,182,225)(H,183,229)(H,184,230)(H,185,209)(H,186,221)(H,187,222)(H,188,200)(H,189,208)(H,190,207)(H,191,223)(H,201,202)(H,203,204)(H4,158,159,163)(H4,160,161,164)/t80-,81-,82-,83-,84+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,119-,120-,121-,122-/m0/s1

>  <InChI Key>
PKTPZIVUKIRQDY-XDIGKSNJSA-N

