118196485 -OEChem-05201911303D 70 75 0 1 0 0 0 0 0999 V2000 -0.7025 -3.3852 -3.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 2.1636 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 -0.0134 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 3.1668 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 1.8093 -1.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0999 1.4543 -0.8314 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1351 0.7459 0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 -2.0017 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 -1.4614 0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9213 -1.3409 -2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -3.5241 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 0.7520 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 -2.0608 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -4.0374 -2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -1.9765 -3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 0.7860 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 2.0912 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 2.1054 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 0.3613 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 0.4770 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2234 1.3687 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 -2.4752 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -2.1957 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 3.0895 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6687 0.9957 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 2.7128 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 1.5561 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 2.8426 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -3.0246 2.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 -2.7449 3.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 0.1868 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0958 0.1986 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 -3.1593 3.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 1.3395 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 0.6663 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 2.5927 -2.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -0.0609 2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -1.7734 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -1.8061 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 -3.7814 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -0.2665 -2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 -1.4718 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -4.0592 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -5.1105 -2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -3.8915 -2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 -1.7799 -4.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 -1.5567 -4.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 -0.6832 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 -0.5161 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 -2.4610 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -1.8759 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 4.1412 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 3.5095 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 3.7083 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -3.3620 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 -2.8503 4.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5768 -0.7619 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4964 -0.7680 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 0.7594 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8916 0.7754 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1055 -0.0215 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1742 0.0013 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 -3.5902 4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4451 1.8659 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 3.6410 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 2.4701 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 2.2417 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3905 -1.1182 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4185 0.0043 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 0.3438 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 25 1 0 0 0 0 2 64 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 18 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 10 15 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 43 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 27 2 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 22 50 1 0 0 0 0 23 30 2 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 54 1 0 0 0 0 29 33 2 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 56 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 61 1 0 0 0 0 32 57 1 0 0 0 0 32 60 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 35 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > DB15435 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KGERZPVQIRYWRK-GDLZYMKVSA-N/SDF?record_type=3d > CN1N=NC(C)=C1C1=CC2=C(N=C1)C1=C(C=C(C=C1)C(C)(C)O)N2[C@@H](C1CCOCC1)C1=CC=CC=C1 > InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 > KGERZPVQIRYWRK-GDLZYMKVSA-N > C30H33N5O2 > 495.627 > 495.263425323 > 5 > 70 > 55.940365345493305 > 1 > 1 > 0 > 0 > 2-[3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl]propan-2-ol > 4.80 > 4.364149482666668 > -4.78 > 0 > 6 > 0 > 14.52574393733045 > 1.956671474399148 > 77.99 > 156.15479999999994 > 5 > 1 > 8.19e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$