91270 -OEChem-10051719213D 70 72 0 1 0 0 0 0 0999 V2000 -0.6705 -3.8856 -1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 -4.3407 -0.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6744 1.9966 -0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 2.6095 1.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -3.8182 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 -0.1222 0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0192 -1.5199 -1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 -2.2866 -0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 -1.9419 -0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -2.8703 -0.9296 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8352 -1.8174 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -1.1573 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -0.6567 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -0.3401 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 -2.4140 0.6689 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4127 -2.9379 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -1.0024 0.5527 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2784 0.1440 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -3.7117 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 0.7618 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 0.3997 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -3.5177 1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 1.2372 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 1.5448 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 1.0712 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 -0.9345 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 2.4681 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 3.5612 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 2.6675 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 3.1044 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 2.8552 2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9089 0.0331 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 4.8535 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 3.9599 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 5.0528 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7228 0.9547 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -3.5604 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -1.4117 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 -2.2669 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 -0.4608 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -1.5496 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 -1.6301 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6481 -1.3622 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -2.7410 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -0.0889 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 0.9567 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 1.0512 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 0.3781 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -4.3485 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -3.9371 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 -3.1644 2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 1.1136 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 0.4614 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -4.8940 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 3.4182 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 1.8247 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 2.7605 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 3.6161 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 3.8099 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1442 2.0274 3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 3.1041 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 3.7354 3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3978 -0.9453 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8221 0.4639 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 5.7044 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 4.1146 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 6.0589 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8029 0.5462 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2361 1.9316 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7288 1.0965 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 1 0 0 0 0 2 54 1 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 19 2 0 0 0 0 6 26 1 0 0 0 0 6 32 1 0 0 0 0 7 26 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 42 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 33 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 36 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > DB00691 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UWWDHYUMIORJTA-HSQYWUDLSA-N/SDF?record_type=3d > CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O > InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1 > UWWDHYUMIORJTA-HSQYWUDLSA-N > C27H34N2O7 > 498.5681 > 498.236601452 > 7 > 70 > -0.9845488726776784 > 53.5540929125327 > 1 > 2 > 0 > 0 > (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid > 1.52 > 1.5021216796848502 > -4.93 > 1 > -1 > 3 > -1 > 3.462317868464526 > 5.195653535338285 > 114.40000000000002 > 132.88219999999998 > 12 > 1 > 5.85e-03 g/l > tetrahydrofolic acid > 0 $$$$