5289314 -OEChem-10051721213D 67 69 0 1 0 0 0 0 0999 V2000 -2.7283 1.1472 -1.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 -2.4357 1.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 3.2819 1.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 1.2260 2.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 0.7807 0.8792 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 -0.4329 0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -2.1875 -0.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -0.3720 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0157 0.6701 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 0.8879 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4469 0.1021 0.0952 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9790 0.4074 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 -0.3819 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 1.6002 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 1.5211 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 -0.8135 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 0.4349 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 -2.1262 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 -1.6798 -1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -2.4082 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 0.3379 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -3.3741 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -1.7757 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 1.4172 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 -3.4547 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 2.2990 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 2.1128 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 -2.8427 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 -1.5601 -2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3305 2.8941 -2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 2.8009 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 1.9236 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 -0.1056 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 1.6311 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 0.3741 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4545 -0.6512 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 0.2317 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 1.2803 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3760 -0.5237 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 0.4053 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7138 -0.6374 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6187 -0.9257 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -0.1402 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -1.8879 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 -2.1136 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 -2.9566 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -1.4794 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 -2.8327 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 -1.0504 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 -3.0570 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -4.3723 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0028 2.1913 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0020 1.2826 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -3.7235 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 -4.2184 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 -1.5711 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 2.3787 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 2.0413 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 -2.7415 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 -2.9254 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 -3.7879 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -2.3325 -3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6811 -1.7898 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3098 -0.6140 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 3.4324 -3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 3.2676 -3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 3.6181 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 23 2 0 0 0 0 3 32 1 0 0 0 0 3 67 1 0 0 0 0 4 32 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 49 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 7 56 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 26 2 0 0 0 0 15 27 2 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 32 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 30 1 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 2 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > DB08493 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AKWKBACKRMYPRV-NQIIRXRSSA-N/SDF?record_type=3d > [H][C@@](CC(C)C)(CC(O)=O)C(=O)N[C@@]1([H])CC2=CN(CCCCCCNC1=O)C1=C2C=CC=C1 > InChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1 > AKWKBACKRMYPRV-NQIIRXRSSA-N > C25H35N3O4 > 441.5631 > 441.262756623 > 4 > 67 > -0.9973188143595534 > 48.71137895724928 > 1 > 3 > 0 > 1 > (3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13(18),14,16-tetraen-10-yl]carbamoyl}hexanoic acid > 3.32 > 3.4745734150000005 > -4.59 > 1 > -1 > 3 > -1 > 12.915041908242841 > 4.42969551542402 > -1.1781836758009003 > 100.43 > 123.2236 > 6 > 1 > 1.13e-02 g/l > tetrahydrofolic acid > 0 $$$$