Mrv0541 09211104542D 42 45 0 0 0 0 999 V2000 3.7998 -0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -0.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2594 0.3093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 0.7392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 -1.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 -2.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 -2.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 -3.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -1.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.0832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 -1.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -1.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 -0.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 1.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 2.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 2.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -1.1886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -1.5488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -2.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -3.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -3.2534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 0.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -0.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 2.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 1.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 9 23 1 0 0 0 0 23 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > t3db > T3D2743 > COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(N)=C(C)C1=O > InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22) > InChIKey=NWIBSHFKIJFRCO-UHFFFAOYSA-N > 7 > 32.87015230305101 > 3 > 334.127719706 > 0 > C15H18N4O5 > {11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl}methyl carbamate > -2.957511963722018 > 334.3272 > 15.668226398391905 > 146.89 > 83.26889999999999 > 4 > mitomycin $$$$