130731 -OEChem-03181918023D 69 72 0 1 0 0 0 0 0999 V2000 -6.1583 4.3485 1.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 3.0194 2.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 4.6872 -0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 -2.2740 -2.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -3.1785 0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 -1.3745 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3637 2.5664 -0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8671 -1.2077 -1.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 1.6756 0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -0.4807 -0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0424 0.7770 1.6208 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8543 -0.2470 0.6061 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5501 -1.7329 -1.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3719 -2.1604 -2.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6926 -1.2837 -0.4206 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6076 1.6496 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7692 2.8729 -0.1689 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2058 1.0542 -1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0330 -0.1839 -2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 3.4061 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 3.5145 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 3.0337 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8810 -2.1839 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 3.6694 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 1.9468 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 2.1312 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -3.1870 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 3.2182 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 1.4956 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 0.5681 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 -3.3419 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9858 -3.9818 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 0.3461 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 -4.2917 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 -4.9317 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8742 -5.0867 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6533 -0.6700 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 0.9675 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -2.5269 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5339 -0.0422 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2295 -1.5014 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2974 -1.0797 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 0.8959 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6693 1.9268 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9031 3.6681 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 0.7843 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 1.8018 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7406 -0.5777 -3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0988 0.0645 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 1.6097 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5025 -1.2105 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 4.5149 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 1.4436 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 3.7216 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 0.6499 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 2.1633 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 -0.3499 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 0.7320 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4418 4.6764 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8647 -3.8766 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -4.4281 2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8719 -5.5509 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -5.8244 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 1.6409 2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8076 -2.7734 -2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -2.3578 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 -2.6223 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -1.9011 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2959 -0.8108 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 59 1 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 39 1 0 0 0 0 5 67 1 0 0 0 0 6 39 2 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 51 1 0 0 0 0 9 26 1 0 0 0 0 9 30 1 0 0 0 0 9 56 1 0 0 0 0 10 33 1 0 0 0 0 10 37 2 0 0 0 0 11 38 1 0 0 0 0 11 40 2 0 0 0 0 12 40 1 0 0 0 0 12 42 2 0 0 0 0 13 41 2 0 0 0 0 13 42 1 0 0 0 0 14 41 1 0 0 0 0 14 65 1 0 0 0 0 14 66 1 0 0 0 0 15 42 1 0 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 34 2 0 0 0 0 31 39 1 0 0 0 0 32 35 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 64 1 0 0 0 0 M END > DB06178 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NYQPLPNEESYGNO-IBGZPJMESA-N/SDF?record_type=3d > NC1=NC(N)=C2N=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCCNC(=O)C3=CC=CC=C3C(O)=O)C(O)=O)C=NC2=N1 > InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1 > NYQPLPNEESYGNO-IBGZPJMESA-N > C27H27N9O6 > 573.56 > 573.208429641 > 13 > 69 > 58.38235679918572 > 0 > 7 > 0 > 0 > 2-{[(4S)-4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]butyl]carbamoyl}benzoic acid > 0.35 > 0.10651324551705516 > -4.25 > 1 > 4 > -2 > 3.99770634649794 > 3.234821298390476 > 2.2487081325571805 > 248.42999999999998 > 154.2673 > 12 > 0 > 3.26e-02 g/l > talotrexin > 0 $$$$