5287617 -OEChem-10051720223D 66 71 0 1 0 0 0 0 0999 V2000 -4.9431 5.1385 0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -0.1687 0.6300 N 0 0 1 0 0 0 0 0 0 0 0 0 3.0786 0.0252 0.2693 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.2396 -1.0860 0.2123 N 0 0 2 0 0 0 0 0 0 0 0 0 5.3459 0.8487 -0.2785 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2991 1.1193 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 0.3967 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2259 0.2394 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 -0.4198 1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 1.5153 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2205 0.4816 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -0.9147 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 0.0172 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6031 -0.0076 -0.5847 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0911 0.0010 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -0.2627 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 0.2890 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 1.3647 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -0.7398 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8769 0.3777 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -0.2708 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 0.2810 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 1.5474 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -2.4231 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 2.4729 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 2.8194 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 3.7361 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 3.9096 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -3.3286 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -2.9203 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 -4.6615 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 -4.2533 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -5.1239 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 1.7882 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8952 1.9185 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3805 0.2246 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 1.2239 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 -0.4596 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6310 -0.5500 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1407 1.1473 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8504 0.4908 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -1.1857 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6435 2.4974 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3711 1.6087 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4160 -0.4610 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1771 0.8215 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 -1.9038 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 -1.0332 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -0.2134 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -0.4919 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 0.5272 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 -0.4507 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -1.5906 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 0.6946 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7312 0.0019 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -0.4931 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 0.5212 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 2.3584 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6953 2.9513 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 4.5780 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 -3.0002 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -2.2761 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 -5.3384 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -4.6148 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -6.1617 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 5.0745 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 66 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 11 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 49 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 51 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 33 2 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 33 65 1 0 0 0 0 M END > DB03802 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZGHFWBDHZZKWSI-LITSAYRRSA-N/SDF?record_type=3d > [H][C@@]12CCCCN1CCN(C2)C1=CC=C(C=C1)[C@@]1([H])N(CCC2=CC(O)=CC=C12)C1=CC=CC=C1 > InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1 > ZGHFWBDHZZKWSI-LITSAYRRSA-N > C29H33N3O > 439.5918 > 439.262362693 > 4 > 66 > 0.9596499483601894 > 52.11313555964239 > 1 > 1 > 0 > 0 > (1R)-1-{4-[(9aS)-octahydro-1H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol > 5.82 > 5.979662240499051 > -4.21 > 0 > 1 > 6 > 1 > 9.581988225257733 > 8.408775880952799 > 29.950000000000003 > 136.96339999999998 > 3 > 0 > 2.69e-02 g/l > biotin > 1 $$$$