55331 -OEChem-07041814023D 64 66 0 1 0 0 0 0 0999 V2000 0.3820 4.2611 -0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 2.8243 -2.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -2.7772 1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -3.8356 0.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 1.9208 -2.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 1.8754 2.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 1.2986 3.4543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 2.0827 -0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 2.3216 1.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 2.5236 -0.5617 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5871 1.7700 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6351 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 0.2822 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -0.2481 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 2.5150 -0.3618 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1909 3.0425 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 1.7996 1.1342 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4128 -0.5792 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 2.3786 -2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 -1.6388 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 0.4626 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 3.5061 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -1.9593 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 -2.4894 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 -0.1864 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 1.6182 2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 -1.4612 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 -1.3963 -1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -2.6750 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 -3.0938 2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -4.5467 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.5747 -2.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 -3.8533 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 -3.8030 -1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 3.5953 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 2.1095 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 1.9958 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 0.4217 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 0.3719 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.6095 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 2.5185 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 3.2109 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 -0.1703 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 -2.0590 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -0.2512 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 0.5734 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 4.4109 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 3.0749 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 3.8330 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 0.5330 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 -0.4005 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 2.7355 -3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 -0.4441 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 -2.7240 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -3.7580 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -3.6103 2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -2.1859 3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7178 1.7650 3.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -4.4375 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -4.1907 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -5.6062 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 -2.5356 -3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -4.8098 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 -4.7205 -2.4446 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 52 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 58 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 42 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 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 40 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 17 41 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 32 1 0 0 0 0 28 53 1 0 0 0 0 29 33 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > DB14210 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CMPAGYDKASJORH-YSSFQJQWSA-N/SDF?record_type=3d > COC1=C(OC)C=C2CN([C@@H](CC2=C1)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(O)=O > InChI=1S/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/t15-,19-,20-/m0/s1 > CMPAGYDKASJORH-YSSFQJQWSA-N > C25H30N2O7 > 470.5149 > 470.205301324 > 8 > 64 > 49.531348645689555 > 1 > 3 > 0 > 1 > (3S)-2-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid > 0.89 > 0.07427093377158532 > -4.19 > 1 > 3 > -1 > 3.7079419856728055 > 2.908385751466356 > 7.796483949397694 > 125.40000000000002 > 123.36449999999998 > 10 > 1 > 3.03e-02 g/l > (3S)-2-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid > 0 $$$$