49867432 -OEChem-11151914373D 78 82 0 1 0 0 0 0 0999 V2000 1.5060 -3.7524 -0.4015 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.9388 -2.7303 P 0 0 1 0 0 0 0 0 0 0 0 0 1.1670 0.9490 -2.9432 P 0 0 2 0 0 0 0 0 0 0 0 0 4.0418 -0.1245 1.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 2.0934 -1.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -3.1160 0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 -2.5829 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 2.7185 1.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 4.6099 -0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 0.8155 -1.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 1.7934 -2.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 2.0276 -2.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -5.2160 0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 -2.9409 -0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -3.7506 -1.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 3.3348 -2.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 0.7940 -4.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 1.6905 -4.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -0.3360 -2.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -3.4618 0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 -2.3912 -3.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -0.6960 2.9394 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 0.3504 -0.5943 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2402 -0.7183 4.3939 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 1.5803 2.1135 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 2.7592 3.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 1.7295 4.8293 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 -4.1275 -1.6839 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -1.7676 0.7863 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9914 -1.5853 -0.0154 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1127 -1.1910 2.1421 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5018 -0.2434 0.4936 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0459 2.3328 0.4342 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2892 3.5214 -0.1239 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7274 1.7751 -0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8351 3.0025 -1.4809 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9601 0.9401 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 2.2385 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 0.5464 2.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 -1.4190 3.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 -0.6081 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2751 0.0499 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 -2.0549 -0.6461 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3198 0.5121 3.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 -1.1645 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 -2.3254 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 1.6746 3.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -2.8511 -1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 2.6463 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 -1.1627 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 -1.6411 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 -1.9261 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -0.2097 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 1.6130 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 3.8699 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 2.2875 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 3.7965 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 1.8757 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 0.9883 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 1.3621 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 2.8885 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 -2.4082 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -2.4461 4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -0.3576 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 3.1526 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 5.3350 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9174 0.8976 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -2.3901 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -1.3211 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 -5.8452 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -3.0958 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 3.5324 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 4.1505 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 1.6011 -5.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 2.5851 4.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 0.9213 5.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -4.7616 -2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 -4.4871 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 62 1 0 0 0 0 8 33 1 0 0 0 0 8 65 1 0 0 0 0 9 34 1 0 0 0 0 9 66 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 70 1 0 0 0 0 14 71 1 0 0 0 0 16 73 1 0 0 0 0 17 74 1 0 0 0 0 20 46 2 0 0 0 0 21 48 2 0 0 0 0 22 31 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 35 1 0 0 0 0 23 41 2 0 0 0 0 23 42 1 0 0 0 0 24 40 2 0 0 0 0 24 44 1 0 0 0 0 25 39 2 0 0 0 0 25 49 1 0 0 0 0 26 47 1 0 0 0 0 26 49 2 0 0 0 0 27 47 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 48 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 37 1 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 38 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 39 44 1 0 0 0 0 40 63 1 0 0 0 0 41 43 1 0 0 0 0 41 64 1 0 0 0 0 42 45 2 0 0 0 0 42 67 1 0 0 0 0 43 46 1 0 0 0 0 43 48 1 0 0 0 0 43 68 1 0 0 0 0 44 47 2 0 0 0 0 45 46 1 0 0 0 0 45 69 1 0 0 0 0 49 72 1 0 0 0 0 M CHG 1 23 1 M END > DB01753 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PIXSDSMVQQICPA-BYJCYCELSA-O/SDF?record_type=3d > NC(=O)[C@H]1C=[N+](C=CC1=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O > InChI=1S/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-1-9(29)8(3-27)18(23)33/h1-3,6-8,10-11,13-16,20-21,30-32H,4-5H2,(H7-,22,23,24,25,33,34,35,36,37,38,39,40)/p+1/t8-,10+,11+,13+,14+,15+,16+,20+,21+/m0/s1 > PIXSDSMVQQICPA-BYJCYCELSA-O > C21H29N7O18P3 > 760.4123 > 760.078191695 > 18 > 78 > 63.501753630487805 > 0 > 9 > 1 > 0 > (3S)-1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-oxo-3,4-dihydro-1lambda5-pyridin-1-ylium > -9.33397041718525 > 1 > 5 > -3 > 0.9022733084530195 > 0.6629253791347683 > 4.866340037492058 > 380.9899999999999 > 164.89180000000002 > 13 > 0 > 4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid > 0 $$$$