104758 -OEChem-10051719113D 54 56 0 1 0 0 0 0 0999 V2000 0.4256 -1.7161 1.2153 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 3.5513 0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 -0.1454 2.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 2.9314 -1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 2.2393 -1.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -1.1188 -1.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 -1.0059 0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 -2.9537 -0.1237 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4747 0.6671 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 0.9689 0.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3670 2.7448 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 -2.8300 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5832 1.4197 0.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6814 -1.8367 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 0.5926 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 -2.1310 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 0.4286 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -0.4934 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 0.0160 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 0.0841 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 -2.2554 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -0.7684 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6796 -1.3323 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -0.1036 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 -3.9876 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -1.5587 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -0.7694 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 2.6830 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 1.8724 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3234 2.2814 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -0.7363 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3517 3.2620 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 -3.8010 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 -2.5567 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 1.7389 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 1.1913 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 -0.2708 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 -0.1728 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 -0.5451 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6700 0.9365 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 0.6941 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 -3.3001 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4977 -1.6731 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 -4.7448 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -3.5451 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 -4.5164 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -1.6917 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 -0.2413 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2574 0.6693 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3394 2.9769 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1213 4.2766 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3642 3.2420 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 4.3758 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0205 -1.6357 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 2 53 1 0 0 0 0 3 24 2 0 0 0 0 4 28 2 0 0 0 0 5 29 2 0 0 0 0 6 31 1 0 0 0 0 6 54 1 0 0 0 0 7 31 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 41 1 0 0 0 0 10 19 1 0 0 0 0 10 30 1 0 0 0 0 10 49 1 0 0 0 0 11 29 1 0 0 0 0 11 30 2 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 26 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 20 31 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 30 32 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > DB00293 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IVTVGDXNLFLDRM-HNNXBMFYSA-N/SDF?record_type=3d > CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O > InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 > IVTVGDXNLFLDRM-HNNXBMFYSA-N > C21H22N4O6S > 458.488 > 458.126005146 > 9 > 54 > -1.997674630217657 > 45.55445488572825 > 1 > 4 > 0 > 1 > (2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioic acid > 1.65 > 1.970358828333333 > -4.40 > 1 > -2 > 3 > -2 > 4.448816942483675 > 3.7249997893306026 > 1.2435385968036636 > 148.39999999999998 > 117.39150000000001 > 9 > 1 > 1.81e-02 g/l > tetrahydrofolic acid > 0 $$$$