14743 -OEChem-05212113533D 67 71 0 1 0 0 0 0 0999 V2000 -2.1559 -0.2173 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5924 0.9453 1.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 -1.7328 1.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 -1.2674 0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2916 -0.1667 -0.1115 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6979 -0.9569 -0.4667 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2322 0.3831 0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6584 0.7730 -0.4192 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7878 1.1290 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 1.5246 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 -0.8065 0.5729 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6094 -2.5509 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 -2.0865 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -2.2906 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -0.4341 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 0.0899 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0657 -1.7574 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 1.9544 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 1.2081 -1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 2.1865 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8498 -0.3692 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 0.9228 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -0.7797 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 -0.0400 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8063 -0.6028 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0117 0.1410 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4790 1.2464 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6358 -0.2905 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5948 1.9352 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7516 0.3985 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2310 1.5114 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 -1.3339 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -0.8581 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 0.1999 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 1.0041 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 1.9484 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 1.8632 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 2.3930 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 -0.7192 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -3.4270 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 -2.7379 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -3.0219 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 -2.2641 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 -2.5361 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 -2.9367 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 -0.7929 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 0.8933 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 0.3919 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 -1.7217 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -2.5775 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 1.7580 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 2.8855 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 0.4711 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 2.1610 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 1.3437 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0217 2.9606 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9494 2.5211 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4814 -1.2481 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5130 -0.1195 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4024 1.0166 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8987 -1.6692 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 -0.5592 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9893 1.5857 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2690 -1.1547 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9678 2.8020 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2468 0.0690 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0996 2.0479 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 M END > DB16003 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HHSXYDOROIURIP-FEZCWRLCSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](OC(=O)CCC3=CC=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1 > HHSXYDOROIURIP-FEZCWRLCSA-N > C28H36O3 > 420.593 > 420.266445019 > 2 > 67 > -1.4711649792527744e-12 > 49.363536233981115 > 1 > 0 > 0 > 0 > (1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl 3-phenylpropanoate > 4.61 > 6.085457192666667 > -6.17 > 0 > 0 > 5 > 0 > 18.52379567129502 > -4.814884384416805 > 43.370000000000005 > 122.9042 > 5 > 0 > 2.83e-04 g/l > zoptarelin doxorubicin > 0 $$$$