104903 -OEChem-10051722583D 98105 0 1 0 0 0 0 0999 V2000 0.8845 -2.0816 -1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6398 3.0574 1.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 -0.0893 -0.6389 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7587 0.2054 -0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8468 -0.9037 -0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7315 2.7180 0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9229 -1.9293 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8671 0.3805 0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -0.7919 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8074 -1.3986 0.5808 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4680 -1.2535 0.3516 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2471 -1.2087 0.0756 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3162 -2.8258 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 -2.7134 0.7726 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9806 0.7280 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4790 0.2346 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 -1.5908 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8369 -1.3373 -1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9517 0.5951 -0.7521 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4352 1.0847 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -1.1485 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -3.0631 2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6865 -1.3262 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8513 0.1147 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3569 -0.1175 -2.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 0.1569 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 2.0801 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7096 0.9084 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0136 2.8758 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8520 2.3393 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.6693 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 1.1562 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 -0.9845 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 0.9027 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 0.2522 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7354 1.4938 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1100 1.4971 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1808 -0.7683 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0277 3.9975 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1755 2.8923 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3517 -3.2646 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3781 -1.9762 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1436 5.0315 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3269 4.3479 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5128 -4.1991 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7304 -3.4089 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 -0.8802 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -0.6587 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -1.8869 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 -3.2251 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 -3.4974 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -3.4390 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 1.1779 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 1.1945 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0023 -1.0293 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1253 -2.6533 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -2.4203 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 -0.8718 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 -1.1264 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 2.1073 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 -4.0975 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 -2.9600 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -2.4118 2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3311 -1.5735 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.9912 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4047 0.0845 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7409 0.2204 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2458 -1.2057 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 0.8099 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 0.6335 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6001 2.5259 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3193 0.5362 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1211 3.9225 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 0.0170 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 -1.6030 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 1.5884 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 1.8989 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -1.3290 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 -1.7986 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 0.2940 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 1.8676 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1231 2.3850 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 4.1291 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5040 4.1130 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6650 2.7217 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6090 2.2185 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0193 -3.4088 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 -3.4435 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8780 -1.2621 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6732 -1.7732 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3648 5.2153 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8862 5.9863 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2388 4.4241 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2884 4.7757 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4259 -5.1681 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5575 -4.3727 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6579 -3.7545 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8435 -3.4821 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 30 2 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 35 2 0 0 0 0 5 38 1 0 0 0 0 6 37 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 37 1 0 0 0 0 8 38 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 47 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 48 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 22 1 0 0 0 0 14 52 1 0 0 0 0 15 20 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 20 60 1 0 0 0 0 21 26 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 28 2 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 29 2 0 0 0 0 27 71 1 0 0 0 0 28 30 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 31 33 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 34 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 82 1 0 0 0 0 39 43 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 44 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 45 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 46 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 43 44 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 46 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 M END > DB13050 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RBKASMJPSJDQKY-RBFSKHHSSA-N/SDF?record_type=3d > C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(CC1)C1=CC(=NC(=N1)N1CCCC1)N1CCCC1 > InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1 > RBKASMJPSJDQKY-RBFSKHHSSA-N > C38H52N6O2 > 624.874 > 624.415174938 > 8 > 98 > 73.64610353951485 > 0 > 0 > 0 > 0 > (2S,10S,11S,13R,14S,15S)-14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),3,6-trien-5-one > 5.45 > 6.629479154333336 > -3.91 > 1 > 8 > 0 > 19.227940935359722 > 18.263302100930282 > 6.58657000260419 > 72.88 > 190.35129999999995 > 6 > 0 > 7.73e-02 g/l > (2S,10S,11S,13R,14S,15S)-14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),3,6-trien-5-one > 0 $$$$