Mrv2304 04252416442D 77 78 0 0 1 0 999 V2000 -5.5679 3.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 4.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 3.3340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2532 2.9215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2532 2.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9677 3.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 2.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9677 4.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 3.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 2.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 4.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 3.3340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2047 2.9215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2047 2.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 3.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 2.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 4.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 3.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 2.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 -2.9215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 -2.0965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1707 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 -2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 -2.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5997 -1.6840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3141 -2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0286 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0286 -0.8590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3141 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5997 -0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4857 0.3603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3061 0.4465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6417 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4487 -0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2556 -0.6501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.2772 -1.2855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.6202 0.3283 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7418 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -0.8590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -3.3340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -3.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -4.1590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -2.9215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -2.0965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9688 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -2.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -1.6840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -0.8590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 0.3603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 0.4465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -0.6501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -1.2855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 0.3283 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3977 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1122 -2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8267 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8267 -0.8590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5412 -2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5412 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2556 -3.3340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8267 -3.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8267 -4.1590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1122 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 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 27 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 23 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 41 49 1 0 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 55 60 1 0 0 0 0 59 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 58 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 0 0 0 0 51 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 2 0 0 0 0 69 77 1 0 0 0 0 M END > DBSALT003501 > drugbank > O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1.N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1 > InChI=1S/2C16H15F6N5O.2C4H6O6.H2O/c2*17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;2*5-1(3(7)8)2(6)4(9)10;/h2*4,6,9H,1-3,5,7,23H2;2*1-2,5-6H,(H,7,8)(H,9,10);1H2/t2*9-;2*1-,2-;/m1111./s1 > JEMGLDGZRMYQLM-RFGXFKENSA-N > C40H44F12N10O15 > 1132.828 > 1132.279598713 > 4 > 121 > 2.8165240086264287 > 32.4828840456301 > 0 > 1 > 0 > 0 > bis((2R,3R)-2,3-dihydroxybutanedioic acid) bis((3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one) hydrate > 1.257216275666667 > 1 > 1 > 6 > 1 > 8.664932711450613 > 77.04 > 87.49459999999999 > 16 > 0 > bis(L(+)-tartaric acid) bis(sitagliptin) hydrate > 0 > DBSALT003501 > Sitagliptin tartrate hemihydrate > DB01261 > Sitagliptin > 862156-93-2 > 79C7Y78XGP $$$$