
 D03DPD

466473  0  0  0  0  0  0  0  0999 V2000
    3.7788   19.8126    4.1738 C   0  0  0  0  0
    3.5652   18.3896    3.6758 C   0  0  0  0  0
    4.8704   17.6424    3.3227 C   0  0  0  0  0
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    1.8404   21.4691    0.7221 C   0  0  0  0  0
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    5.1452   24.8459   -2.9355 N   0  0  0  0  0
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    5.7662   15.5211    2.3437 N   0  0  0  0  0
    6.0185   14.1906    2.2152 C   0  0  0  0  0
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    4.4600   13.2385    4.0993 C   0  0  0  0  0
    4.0716   12.8231    1.6953 N   0  0  0  0  0
    4.1369   12.0213    0.5907 C   0  0  0  0  0
    3.2861   12.2100   -0.2834 O   0  0  0  0  0
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    5.7387   10.6612   -1.9432 C   0  0  0  0  0
    5.2955    8.6721   -0.6341 O   0  0  0  0  0
    6.4942   11.1009    0.8587 N   0  0  0  0  0
    7.5036   10.3656    1.3938 C   0  0  0  0  0
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    7.3285    8.9616    2.0254 C   0  0  0  0  0
    6.1356    8.8489    2.9817 C   0  0  0  0  0
    6.3940    7.8813    4.1343 C   0  0  0  0  0
    5.2197    7.8750    5.0819 C   0  0  0  0  0
    5.1867    8.5387    6.1108 O   0  0  0  0  0
    4.1607    7.1146    4.6903 N   0  0  0  0  0
    7.2835    7.9476    0.9755 N   0  0  0  0  0
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    8.0389    7.6409   -1.0744 O   0  0  0  0  0
    9.6615    6.9995    0.6018 C   0  0  0  0  0
   10.3396    7.5579    1.8412 C   0  0  0  0  0
    9.8883    6.6599    3.0025 C   0  0  0  0  0
    9.1076    5.5151    2.3679 C   0  0  0  0  0
    9.4354    5.5994    0.9649 N   0  0  0  0  0
    9.2643    4.5059    0.1459 C   0  0  0  0  0
    8.4613    3.6204    0.4630 O   0  0  0  0  0
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    9.3071    4.9556   -2.3479 C   0  0  0  0  0
    9.9287    4.6603   -3.6961 C   0  0  0  0  0
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   11.0896    4.1208   -6.1952 C   0  0  0  0  0
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   11.6743   -4.0294   -1.1032 C   0  0  0  0  0
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   12.1818    1.9168   -0.7682 N   0  0  0  0  0
   14.4111    1.8415   -2.0359 C   0  0  0  0  0
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   15.0389    1.3655   -4.5067 C   0  0  0  0  0
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   16.5089   -0.2113   -4.0412 C   0  0  0  0  0
   16.0370    0.1580   -2.8710 N   0  0  0  0  0
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   10.8148   -2.8797   -5.2568 C   0  0  0  0  0
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    9.6276   -8.6265   -1.8775 C   0  0  0  0  0
    9.7846   -9.8606   -2.6372 N   0  0  0  0  0
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   12.9781   -2.5800    7.3379 C   0  0  0  0  0
   16.0579   -3.8460    4.0032 N   0  0  0  0  0
   16.9258   -3.2428    3.1499 C   0  0  0  0  0
   18.0676   -3.7156    3.0851 O   0  0  0  0  0
   16.5517   -2.0403    2.2603 C   0  0  0  0  0
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   15.5563   -1.3580    0.1063 C   0  0  0  0  0
   14.5690   -0.6661   -0.0916 O   0  0  0  0  0
   16.7027   -1.1886   -0.5791 O   0  0  0  0  0
   16.0386   -0.8960    3.0185 N   0  0  0  0  0
   16.6584    0.2404    3.4494 C   0  0  0  0  0
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   18.1114    0.6098    3.0567 C   0  0  0  0  0
   19.1209   -0.3535    3.6869 C   0  0  0  0  0
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   22.3663   -0.2864    5.0463 O   0  0  0  0  0
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   18.2567    0.7080    1.6021 N   0  0  0  0  0
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M  END

>  <Chemical Name>
D03DPD

>  <PubChem CID>
44269031

>  <Formula>
C152H229N39O43S3

>  <Molecular Weight>
3386.914000

>  <IUPAC Name>


>  <XlogP>
-9.7

>  <Hydrogen Bond Donors>
45

>  <Hydrogen Bond Acceptors>
50

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCCNC(=O)CC(C(=O)NC(C(=O)C(NC(=O)C(N4)CC5=CNC=N5)CC6=CC=CC=C6)CCCCN)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CS)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)C(NC(=O)C(N4)CC5=CNC=N5)CC6=CC=CC=C6)CCCCN)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CS)N

>  <InChI Std. ID>
InChI=1S/C152H229N39O43S3/c1-16-78(8)121(146(228)164-70-117(204)184-120(77(6)7)145(227)163-67-115(202)166-80(10)151(233)190-53-30-40-109(190)127(158)209)186-128(210)79(9)167-147(229)123(82(12)194)187-134(216)95(47-49-112(156)199)172-144(226)110-41-31-54-191(110)152(234)106(61-87-36-24-19-25-37-87)181-131(213)93-39-27-29-52-160-114(201)64-104(139(221)170-92(38-26-28-51-153)126(208)97(58-85-32-20-17-21-33-85)174-137(219)102(168-93)62-89-66-159-74-165-89)178-136(218)100(59-86-34-22-18-23-35-86)177-140(222)105(65-119(206)207)179-132(214)94(46-48-111(155)198)173-149(231)124(83(13)195)188-141(223)101(60-88-42-44-90(197)45-43-88)180-148(230)122(81(11)193)185-118(205)69-162-130(212)98(56-75(2)3)175-133(215)96(50-55-237-15)171-143(225)108(73-236)183-150(232)125(84(14)196)189-142(224)107(71-192)182-135(217)99(57-76(4)5)176-138(220)103(63-113(157)200)169-116(203)68-161-129(211)91(154)72-235/h17-25,32-37,42-45,66,74-84,91-110,120-125,168,192-197,235-236H,16,26-31,38-41,46-65,67-73,153-154H2,1-15H3,(H2,155,198)(H2,156,199)(H2,157,200)(H2,158,209)(H,159,165)(H,160,201)(H,161,211)(H,162,212)(H,163,227)(H,164,228)(H,166,202)(H,167,229)(H,169,203)(H,170,221)(H,171,225)(H,172,226)(H,173,231)(H,174,219)(H,175,215)(H,176,220)(H,177,222)(H,178,218)(H,179,214)(H,180,230)(H,181,213)(H,182,217)(H,183,232)(H,184,204)(H,185,205)(H,186,210)(H,187,216)(H,188,223)(H,189,224)(H,206,207)/t78-,79-,80-,81+,82+,83+,84+,91-,92-,93-,94-,95-,96-,97?,98-,99-,100-,101-,102?,103-,104-,105-,106-,107-,108-,109+,110+,120-,121-,122-,123-,124-,125-/m0/s1

>  <InChI Key>
LLLKMCGZZJTFBP-RZPNVICESA-N

