40466957 -OEChem-10051719253D 62 64 0 1 0 0 0 0 0999 V2000 0.4067 -2.3556 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 2.7485 -0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 2.0437 2.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 -2.9727 1.1933 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1083 -2.9413 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -0.5747 1.3210 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2570 -0.9423 0.1338 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -0.5719 1.5906 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0614 -1.7957 -0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6064 0.4326 0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9131 0.2288 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 -0.9861 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -1.3789 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 0.7595 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 0.1798 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9205 -0.0229 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 -1.1689 2.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -0.1051 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 1.8115 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -2.6551 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 1.8619 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 0.7222 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 -0.5390 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 2.3869 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3409 1.8185 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2702 0.4135 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 -1.8930 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 4.1068 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4417 0.0121 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9248 -2.2945 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7688 -1.3419 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 5.0132 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 0.4740 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -1.5195 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -0.4080 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -2.5017 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 0.4505 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 -0.0469 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 1.0538 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.5619 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -1.6045 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 -1.0026 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 0.6631 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -2.2041 3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -1.1823 3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -0.5954 3.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 0.8712 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 -0.7931 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 2.3194 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 0.2913 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 3.2412 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2007 2.2298 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0247 1.4712 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1027 -2.6446 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 4.2291 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 4.3602 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0986 0.7537 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1794 -3.3488 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6807 -1.6545 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 4.8887 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 4.7592 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 6.0619 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 19 2 0 0 0 0 4 20 1 0 0 0 0 5 20 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 30 2 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > DB00881 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JSDRRTOADPPCHY-HSQYWUDLSA-N/SDF?record_type=3d > CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O > InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1 > JSDRRTOADPPCHY-HSQYWUDLSA-N > C25H30N2O5 > 438.5161 > 438.21547208 > 5 > 62 > -0.9843373892596984 > 47.35801356844096 > 1 > 2 > 0 > 1 > (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid > 1.40 > 1.9639355816656752 > -4.71 > 1 > -1 > 3 > -1 > 3.7003551795478486 > 5.201801337720271 > 95.93999999999998 > 119.95580000000001 > 10 > 1 > 8.50e-03 g/l > tetrahydrofolic acid > 0 $$$$