c70

the goodman group
university of cambridge

c70

SMILES

C12=C3C4=C(C5=C6C7=C8C9=C(C%10=C7%11)C%12=C%13C%14=C%15C%16=C%17C%18=C(C%19=C%16%20)C%21=C%22C%23=C(C%24=C%21C%19=C%25C%26=C%24C%27=C6C%11=C%26C%28=C%10C%12=C%15C%20=C%25%28)C%27=C%295)C8=C3C%30=C9C%13=C%31C%30=C1C(C(C2=C%32C%33=C%23C%29=C%324)=C%34C%33=C%22C%18=C%35%34)=C%36C%35=C%17C%14=C%31%36

Canonical SMILES c1(c2c3c4c15)c6c7c8c2c9c%10c3c%11c%12c4c%13c%14c5c%15c6c%16c7c%17c%18c%19c%20c%21c%22c%23c%24c%21c%25c%26c%20c%18c%16c%27c%15c%14c%28c(c%25c%29c%24c%30c%31c%23c%32c%33c%22c%19c%34c%33c(c9c8c%34%17)c%35c%10c%11c(c%31c%32%35)c%36c%12c%13c%28c%29c%30%36)c%26%27

InChI
InChI=1/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64
AuxInfo=1/0/N:11,12,14,13,15,16,52,51,18,53,17,54,19,20,60,59,55,56,58,57,10,6,9,7,62,8,61,63,65,64,23,22,24,21,43,25,44,42,30,26,41,45,29,46,50,27,28,49,47,48,4,5,3,1,2,67,66,68,70,69,34,33,35,32,36,31,37,40,38,39/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20)(21,22,23,24,25,26,27,28,29,30)(31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)(51,52,53,54,55,56,57,58,59,60)(61,62,63,64,65,66,67,68,69,70)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s1s4;d5;d1;d2;d3;d4;s10;s6s11;s9;s10s13;s6;s7s15;s8;s9s17;s7;s8s19;d15;d12s21;d11;d14s23;d13;d18s25;d17;d20s27;d19;d16s29;s30;s21s31;s22;s23s33;s24;s25s35;s26;s27s37;s28;s29s39;d32;d33s41;d34;d35s43;d36;d37s45;d38;d39s47;d40;d31s49;s42;s43d51;s44;s45d53;s46;s47d55;s48;s49d57;s50;s41d59;s51s60;s52s53;s54s55;s56s57;s58s59;d61;d62s66;d63s67;d64s68;d65s66s69;/rC:-.7101,.4396,0;-.4966,-.3573,0;.3273,-.3573,0;.623,.4396,0;-.0182,.9588,0;-.0182,1.7838,0;-1.507,.6531,0;-.9091,-1.0718,0;.7398,-1.0718,0;1.4199,.6531,0;1.5222,1.5501,0;.8811,2.0693,0;1.7076,-.8694,0;2.0032,-.0725,0;-.9174,2.1572,0;-1.6093,1.638,0;-.4966,-1.7863,0;.3284,-1.7863,0;-2.0903,.0697,0;-1.8768,-.7271,0;-.5049,2.8716,0;.6676,2.8662,0;2.3472,1.5501,0;2.5866,.5109,0;1.9211,-1.6663,0;1.0429,-2.1988,0;-1.2935,-1.9998,0;-1.8768,-1.5521,0;-2.6737,.6531,0;-2.4062,1.4245,0;-2.1927,2.2214,0;-1.3299,2.8716,0;1.4926,2.8662,0;2.3472,2.3751,0;2.9991,-.2036,0;2.718,-1.4528,0;.4595,-2.7821,0;-.881,-2.7142,0;-2.6737,-1.3386,0;-2.8872,-.1438,0;-.7466,3.455,0;.9092,3.4495,0;3.1441,2.1615,0;3.4116,.5109,0;2.718,-2.2778,0;1.2564,-2.9956,0;-1.6778,-2.9278,0;-2.6737,-2.1636,0;-3.2997,.5707,0;-2.9896,2.0078,0;1.7342,3.4495,0;2.9306,2.9584,0;3.6251,-.286,0;3.3013,-1.6944,0;.542,-3.4081,0;-.9634,-3.3403,0;-3.3882,-1.7511,0;-3.5133,-.2262,0;-2.7761,2.8047,0;-1.5716,3.455,0;-.8571,3.8675,0;3.7275,2.7449,0;3.3013,-2.5194,0;-1.7884,-3.3403,0;-3.7268,.5707,0;-.8115,6.5937,0;6.9318,3.5842,0;5.5116,-5.9174,0;-3.7871,-6.5937,0;-6.9318,1.8936,0;

MInChI v0.9
MInChIxe1 C70 c1xh2xh22xh5 xh6xh24xh13x h14xh26xh11x h9xh23xh4xh3 xl21xl1xr51x h52xl22xr54x l24xr55xl26x r53xl23xr51x r33xh31xl1xr 61xh35xh7xh8 xh27xh15xh16 xh29xh19xh20 xh30xh18xh17 xh28xh12xh10 xl25xl7xr56x h57xl27xr59x l29xr60xl30x r58xl28xr56x r37xl35xr63x l33xr65xh36x l4xr40xl9xr6 7xl44xl17xr4 2xl12xr65xr6 9xh46xl11xr4 7xl14xr70xl5 0xl20xr49xl1 8xr69xr68xh4 3xl13xr39xl6 xr66xl45xl16 xr48xl19xr68 xr64xh34xl5x r32xl2xr62xl 61xr38xl8xr4 1xl15xr64

Structure files

MOL file ; PDB file

Updated: 9 June 2006