5288514 -OEChem-10051721103D 66 69 0 1 0 0 0 0 0999 V2000 7.8052 0.9325 -1.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -1.9887 -1.0727 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5129 -2.4835 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 1.1131 0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0496 0.4544 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6160 2.0373 0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 -0.7083 -0.5291 N 0 3 1 0 0 0 0 0 0 0 0 0 0.6692 -0.4071 0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 -0.9605 -0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5313 1.2708 0.0079 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0247 1.5785 -0.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0157 0.4954 0.3330 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3175 -0.2519 -0.2786 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6118 -0.9309 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1012 -1.1325 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 2.0901 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0453 1.7472 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 0.1919 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 1.6787 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3525 0.8952 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -0.7907 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -1.3493 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 -0.5475 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -1.7405 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 0.5078 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -1.8781 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 0.3701 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 -0.8228 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8636 -0.0194 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2379 -0.5782 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3621 0.4219 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7308 -0.1096 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8172 0.9147 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2643 2.6121 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -0.4560 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9684 -1.5328 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 -1.3343 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -0.9156 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -2.1942 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 1.9591 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 3.1627 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4275 1.1247 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 2.7635 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 1.8131 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -0.0400 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -0.1076 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 2.2465 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 1.9445 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1314 0.2302 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3688 0.8390 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6179 1.9194 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 0.1916 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 -1.4780 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 0.4979 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -2.6001 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 1.4425 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -2.8131 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5541 1.2307 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 -1.8602 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3987 -1.4882 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 -0.8579 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1550 1.3546 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3709 0.6847 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9754 -0.9993 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7243 -0.3768 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7457 1.1276 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 3 22 2 0 0 0 0 4 29 2 0 0 0 0 5 33 1 0 0 0 0 5 66 1 0 0 0 0 6 33 2 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 54 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 59 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > DB07882 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VFIZFTGABDUGCF-UPVHCHBVSA-N/SDF?record_type=3d > [H][C@@]12O[C@]1(C)CC[C@]1([H])[C@]2(C)CCC[N@+]1([O-])CC(=O)NC1=CC=C(NC(=O)CCCC(O)=O)C=C1 > InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1 > VFIZFTGABDUGCF-UPVHCHBVSA-N > C24H33N3O6 > 459.5353 > 459.236935803 > 6 > 66 > -0.9987097150001352 > 48.557044455822094 > 1 > 3 > 0 > 1 > (1aR,3aR,4S,7aS,7bS)-4-({[4-(4-carboxybutanamido)phenyl]carbamoyl}methyl)-1a,7a-dimethyl-decahydrooxireno[2,3-f]quinolin-4-ium-4-olate > 1.58 > 1.074959227884542 > -4.67 > 1 > -1 > 4 > -1 > 11.984515690308529 > 4.120112618012558 > 2.6956306167731383 > 131.09 > 123.51059999999998 > 8 > 1 > 9.89e-03 g/l > tetrahydrofolic acid > 0 $$$$