Mrv1909 11151919102D 65 68 0 0 0 0 999 V2000 -4.1979 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 -2.0136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3004 -1.3461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0150 -0.9335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9649 -0.5924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4498 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -0.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 1.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 3.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 4.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 3.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 4.7698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2803 5.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 4.8560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5101 4.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 5.6098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8757 6.2773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 5.6959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6662 5.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 6.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 6.5360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 1.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 2.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 2.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 3.6073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3306 4.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 3.6936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1211 3.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 4.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4867 5.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 4.5335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2772 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 5.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 5.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 -1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 -2.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 -2.6811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7483 -3.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -3.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1210 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 -4.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 -4.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 -4.9423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8223 -5.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -5.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4633 -5.7822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7989 -6.5360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9483 -5.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6126 -4.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 -4.2748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2771 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 -3.5210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9716 -4.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9415 -2.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 -2.0998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0909 -1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 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 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 3 44 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 2 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 1 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 6 0 0 0 57 55 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 59 52 1 0 0 0 0 59 60 1 1 0 0 0 61 59 1 0 0 0 0 48 61 1 0 0 0 0 61 62 1 6 0 0 0 63 61 1 0 0 0 0 2 64 1 0 0 0 0 64 63 1 0 0 0 0 64 65 1 6 0 0 0 M END > DB01890 > drugbank > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO > InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1 > OJSUWTDDXLCUFR-HGZMBBKESA-N > C42H75N3O15 > 862.056 > 861.519818745 > 15 > 135 > 93.35671738277661 > 0 > 14 > 0 > 0 > (2R,3S,4R,5R)-N-{3-[(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-N-{3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamido]propyl}pentanamido]propyl}-2,3,4,5,6-pentahydroxyhexanamide > -4.777483354666664 > 1 > 4 > 0 > 12.221676186457403 > 11.70189721084371 > -3.517902118566482 > 321.27000000000004 > 216.58500000000004 > 22 > 0 > 4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid > 0 > DB01890 > EXPT01003 > experimental > N,N-Bis(3-(D-gluconamido)propyl)deoxycholamide > D-Gluconamide, N,N'-((((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)imino)di-3,1-propanediyl)bis-; Deoxy-bigchap; N,N-Bis(3-(D-gluconamido)propyl)deoxycholamide; N,N'-((((3alpha,5beta,12alpha)-3,12-Dihydroxy-24-oxocholan-24-yl)imino)di-3,1-propandiyl)bis-D-gluconamide $$$$