Mrv1909 02282016102D 86 92 0 0 0 0 999 V2000 -1.0773 4.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 4.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 4.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 5.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 5.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 5.5969 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 3.9618 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 2.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3736 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 1.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 1.1062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7136 1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 1.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 0.4964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 2.6976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4169 3.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6411 0.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 0.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -0.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 -2.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -2.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -2.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -4.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -4.4808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 -4.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -4.3232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2993 -3.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -3.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 5.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 4.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 3.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 4.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 5.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 5.7755 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 4.1404 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.1310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2335 2.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 1.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 1.2848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8935 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 2.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 2.8762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1902 3.4725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 0.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 0.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 -0.4559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8350 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0898 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5379 -2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4759 -1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5774 -3.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2918 -2.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0063 -3.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0063 -3.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2918 -4.3022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5774 -3.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -4.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 -3.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -3.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1428 1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2098 -0.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3214 -2.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2544 4.1964 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2544 3.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4294 4.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2544 5.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0794 4.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 9 3 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 1 0 0 0 12 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 30 38 1 0 0 0 0 38 39 2 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 44 46 1 0 0 0 0 43 47 1 0 0 0 0 48 42 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 48 58 1 0 0 0 0 58 59 1 1 0 0 0 51 60 1 1 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 63 68 1 0 0 0 0 66 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 70 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 69 77 1 0 0 0 0 77 78 2 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 82 85 2 0 0 0 0 82 86 1 0 0 0 0 M END > DBSALT002938 > drugbank > O.O.O.OS(O)(=O)=O.N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)N2C(=O)NC3=NC=CC=C23)C2=C1C=CC=N2)C1=C(F)C(F)=CC=C1.N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)N2C(=O)NC3=NC=CC=C23)C2=C1C=CC=N2)C1=C(F)C(F)=CC=C1 > InChI=1S/2C28H28F2N6O3.H2O4S.3H2O/c2*29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37;1-5(2,3)4;;;/h2*1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37);(H2,1,2,3,4);3*1H2/t2*18-,22+,24-;;;;/m00..../s1 > SOGUOEZRYKUOHR-CQZKMDJHSA-N > C56H64F4N12O13S > 1221.25 > 1220.437263995 > 5 > 150 > 2.988955413816648 > 54.2328825821121 > 1 > 2 > 0 > 0 > bis((5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate) sulfuric acid trihydrate > 2.68 > 2.9469387892641037 > -3.85 > 1 > 1 > 12 > 1 > 10.696129484155795 > 8.946823393501644 > 113.68 > 139.57700000000003 > 8 > 0 > 7.55e-02 g/l > bis(rimegepant) sulfuric acid trihydrate > 0 > DBSALT002938 > Rimegepant sulfate > DB12457 > Rimegepant > 1374024-48-2 > 1383NM3Q0H $$$$