3730 -OEChem-10051719343D 60 60 0 1 0 0 0 0 0999 V2000 -2.9545 -1.9438 -0.5144 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 -0.9844 1.1155 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 3.7416 -0.3363 I 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -4.1565 0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -4.4094 -2.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 -4.3738 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 1.4649 -1.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1465 0.2013 1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 2.5447 1.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 1.4236 -1.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 2.5964 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3786 0.3833 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 -2.4811 0.4233 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 2.3426 -0.5068 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7400 1.5941 0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -3.2958 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 -1.1006 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -3.4921 -0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3385 -0.6039 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -0.2244 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 0.7691 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 1.1486 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 1.6453 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -4.3058 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -3.1524 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 2.0680 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 1.2974 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 3.2103 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 2.0900 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 2.4637 -0.0311 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0971 0.9747 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4884 -2.3071 2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 3.3778 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4998 1.4937 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -2.8168 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -4.2727 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 -2.5426 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -5.3214 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 -3.8286 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 4.0033 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 3.6692 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 2.7267 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 2.7146 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 1.9330 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7965 0.2863 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 1.9063 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 1.4467 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 -2.9591 3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 -1.7158 3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 -1.6483 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 -3.5524 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2103 4.1538 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6070 3.8462 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8747 2.1031 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5143 2.0827 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.9326 -3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 0.8838 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 -0.1326 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2580 3.2033 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2620 0.7436 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 51 1 0 0 0 0 5 24 1 0 0 0 0 5 56 1 0 0 0 0 6 25 2 0 0 0 0 7 30 1 0 0 0 0 7 57 1 0 0 0 0 8 31 1 0 0 0 0 8 58 1 0 0 0 0 9 26 2 0 0 0 0 10 27 2 0 0 0 0 11 33 1 0 0 0 0 11 59 1 0 0 0 0 12 34 1 0 0 0 0 12 60 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 28 1 0 0 0 0 14 46 1 0 0 0 0 15 27 1 0 0 0 0 15 29 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 32 1 0 0 0 0 28 30 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 29 31 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 30 33 1 0 0 0 0 30 44 1 0 0 0 0 31 34 1 0 0 0 0 31 45 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > DB01362 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NTHXOOBQLCIOLC-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I > InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) > NTHXOOBQLCIOLC-UHFFFAOYSA-N > C19H26I3N3O9 > 821.1379 > 820.880309705 > 9 > 60 > -2.336869765983945e-05 > 60.365772625896355 > 0 > 8 > 0 > 0 > N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide > -2.82 > -1.9508224550000004 > -3.01 > 0 > 0 > 1 > 0 > 12.640064252705953 > 11.731378579658136 > -2.953789819233646 > 199.89 > 148.8389999999999 > 12 > 0 > 7.96e-01 g/l > tetrahydrofolic acid > 0 $$$$