BT00001 CDK 08272420292D 62 67 0 0 0 0 0 0 0 0999 V2000 11.9217 2.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5125 3.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 4.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1033 3.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9986 1.7462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5213 1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5578 2.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0074 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9713 -1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4578 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4217 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9082 -5.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4309 -5.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4670 -4.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 -2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -1.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 -0.1825 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0529 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 -2.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 -2.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 -2.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 -1.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 -0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 0.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 4.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 4.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 5.1953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5046 2.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 3.4192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 4.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 5.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 5.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 6.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 6.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 5.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 5.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3090 4.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7914 3.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 3.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 4.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 3.9371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 1.3175 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8904 -6.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -4.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 -3.5738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 -5.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -4.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 -4.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -5.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -6.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -6.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -9.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 -6.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 -7.7963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 20 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 54 61 1 0 0 0 0 61 62 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C44H58N6O12/c1-44(2,3)49-41(57)32-20-26-14-7-8-15-27(26)22-50(32,60)23-33(61-43-37(54)35(52)36(53)38(62-43)42(58)59)30(19-24-11-5-4-6-12-24)47-40(56)31(21-34(45)51)48-39(55)29-18-17-25-13-9-10-16-28(25)46-29/h4-6,9-13,16-18,26-27,30-33,35-38,43,52-54H,7-8,14-15,19-23H2,1-3H3,(H2,45,51)(H,47,56)(H,48,55)(H,49,57)(H,58,59) > > 862.4112 > InChIKey=VWGFZZVVOFBXFH-UHFFFAOYSA-N > 1.9375 > C44H58N6O12 > > Human > Alkyl-OH-glucuronidation > BTMR0165 > BT00001 > EC 2.4.1.17 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00002 CDK 08272420292D 62 67 0 0 0 0 0 0 0 0999 V2000 4.1770 -13.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -13.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6772 -15.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1770 -13.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -12.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -11.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2748 -12.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 -9.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 -9.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2754 -7.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5749 -6.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5754 -5.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2764 -4.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9769 -5.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9764 -6.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 -7.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -9.2079 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1992 -8.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -7.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 -10.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -12.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 -12.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 -11.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 -10.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -3.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -5.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -4.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 -3.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -1.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -1.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 -0.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 2.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5659 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.7548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1632 -10.6174 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3100 0.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -2.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -3.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 -3.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7164 -1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7521 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2649 0.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1936 -1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7068 -0.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1577 -2.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 35 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 52 58 1 0 0 0 0 58 59 1 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C44H58N6O12/c1-44(2,3)49-41(58)32-20-26-14-7-8-15-27(26)22-50(32,61)23-33(51)30(19-24-11-5-4-6-12-24)46-40(57)31(47-39(56)29-18-17-25-13-9-10-16-28(25)45-29)21-34(52)48-42-37(55)35(53)36(54)38(62-42)43(59)60/h4-6,9-13,16-18,26-27,30-33,35-38,42,51,53-55H,7-8,14-15,19-23H2,1-3H3,(H,46,57)(H,47,56)(H,48,52)(H,49,58)(H,59,60) > > 862.4112 > InChIKey=ROTSELKILIOKGC-UHFFFAOYSA-N > 1.7349 > C44H58N6O12 > > Human > N-Glucuronidation of amide > BTMR0172 > BT00002 > EC 2.4.1.17 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00003 CDK 08272420292D 62 67 0 0 0 0 0 0 0 0999 V2000 6.7332 0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0318 -0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7826 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 -2.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 -5.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7690 -5.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 -7.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5470 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 -10.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 -11.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7953 -12.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 -12.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 -11.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -9.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2975 -7.7573 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8881 -7.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 -8.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -9.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -7.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -6.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 -5.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -3.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -2.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 -3.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 -4.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 -5.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -8.6585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 -8.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -6.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 -9.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -8.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -9.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 -9.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 -11.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 -10.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -11.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 -10.1358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -12.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 -13.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2264 -14.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 -15.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -17.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -17.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 -17.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -15.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 -15.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 -13.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 -6.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5771 -7.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5574 -6.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0363 -6.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5503 -7.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0290 -8.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5922 -9.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1143 -10.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0911 -8.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1312 -10.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9186 -4.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3967 -4.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4010 -2.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 51 58 1 0 0 0 0 58 59 1 0 0 0 0 53 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 M CHG 1 17 1 M END > InChI=1S/C44H58N6O12/c1-44(2,3)49-41(58)32-20-26-14-7-8-15-27(26)22-50(32,62-43-37(55)35(53)36(54)38(61-43)42(59)60)23-33(51)30(19-24-11-5-4-6-12-24)47-40(57)31(21-34(45)52)48-39(56)29-18-17-25-13-9-10-16-28(25)46-29/h4-6,9-13,16-18,26-27,30-33,35-38,43,51,53-55H,7-8,14-15,19-23H2,1-3H3,(H5-,45,47,48,49,52,56,57,58,59,60)/p+1 > > 863.419 > InChIKey=VNSHSLKKUXMNRY-UHFFFAOYSA-O > 0.425199 > [C44H59N6O12]+ > > Human > O-Glucuronidation of N-oxide > BTMR0184 > BT00003 > EC 2.4.1.17 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00004 CDK 08272420292D 54 58 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -5.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -4.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -3.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -9.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -10.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -11.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 -13.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -13.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -14.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -15.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -14.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -12.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -12.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -10.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8354 -8.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -7.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -8.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -6.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 2 0 0 0 0 52 20 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C38H50N6O9S/c1-38(2,3)43-37(48)32-20-26-14-7-8-15-27(26)22-44(32,49)23-33(53-54(50,51)52)30(19-24-11-5-4-6-12-24)41-36(47)31(21-34(39)45)42-35(46)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33H,7-8,14-15,19-23H2,1-3H3,(H2,39,45)(H,41,47)(H,42,46)(H,43,48)(H,50,51,52) > > 766.3359 > InChIKey=ZQLNSSNQWYPNIO-UHFFFAOYSA-N > 2.8962 > C38H50N6O9S > > Human > Sulfation of secondary alcohol > BTMR0502 > BT00004 > EC 2.8.2.2 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00005 CDK 08272420262D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 -1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 -2.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -10.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -11.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -14.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -15.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -14.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -13.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -12.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -10.9816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 44 49 1 0 0 0 0 49 50 2 0 0 0 0 41 50 1 0 0 0 0 17 51 1 0 0 0 0 M CHG 1 17 1 M CHG 1 51 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)31-19-24-11-4-5-13-26(24)21-44(31,51)22-33(46)29(18-25-12-7-9-15-32(25)45)41-36(49)30(20-34(39)47)42-35(48)28-17-16-23-10-6-8-14-27(23)40-28/h6-10,12,14-17,24,26,29-31,33,45-46H,4-5,11,13,18-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=HKECVZAWGLNSOW-UHFFFAOYSA-N > 3.2081 > C38H50N6O7 > > Human > O-Hydroxylation of monosubstituted benzene > BTMR1034 > BT00005 > CYP1A2 CYP2C8 CYP2C9 CYP2C19 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00006 CDK 08272420262D 50 54 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -5.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -4.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -3.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -9.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -10.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -11.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 -13.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -13.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -14.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -15.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -14.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -12.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -12.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -10.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C38H48N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-32H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > > 684.3635 > InChIKey=WFEHDYOITMMROB-UHFFFAOYSA-N > 3.7224 > C38H48N6O6 > > Human > Oxidation of secondary alcohol to ketone > BTMR0079 > BT00006 > CYP1A2 CYP2C9 CYP2C19 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00007 CDK 08272420272D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 -3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 -4.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -7.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 -10.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -12.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -10.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 -5.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 -4.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -5.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6531 -5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6144 -6.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0968 -8.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6178 -8.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 -7.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 -7.6468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 22 29 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 44 49 1 0 0 0 0 49 50 2 0 0 0 0 41 50 1 0 0 0 0 17 51 1 0 0 0 0 M CHG 1 17 1 M CHG 1 51 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)30-19-25-14-7-8-15-26(25)21-44(30,51)22-31(45)33(34(47)24-12-5-4-6-13-24)42-36(49)29(20-32(39)46)41-35(48)28-18-17-23-11-9-10-16-27(23)40-28/h4-6,9-13,16-18,25-26,29-31,33-34,45,47H,7-8,14-15,19-22H2,1-3H3,(H2,39,46)(H,41,48)(H,42,49)(H,43,50) > > 702.374 > InChIKey=PHHXMJOYUHDKOF-UHFFFAOYSA-N > 2.6436 > C38H50N6O7 > > Human > Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring > BTMR1077 > BT00007 > CYP1A2 CYP2C8 CYP2C9 CYP2D6 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00008 CDK 08272420272D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -10.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -11.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -12.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -14.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -15.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -14.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 -13.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -12.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -10.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 -16.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 45 50 1 0 0 0 0 17 51 1 0 0 0 0 M CHG 1 17 1 M CHG 1 51 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)32-19-24-11-7-8-12-26(24)21-44(32,51)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)29-15-13-25-18-27(45)14-16-28(25)40-29/h4-6,9-10,13-16,18,24,26,30-33,45-46H,7-8,11-12,17,19-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=FIHKEZJFPQCGQC-UHFFFAOYSA-N > 3.2081 > C38H50N6O7 > > Human > Aromatic hydroxylation of fused benzene ring > BTMR1030 > BT00008 > CYP1A2 CYP2A6 CYP2B6 CYP2C8 CYP2C9 CYP2C19 CYP2D6 CYP2E1 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00009 CDK 08272420272D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -10.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -11.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -12.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -14.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -15.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -14.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 -13.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -12.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -10.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -16.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 46 50 1 0 0 0 0 17 51 1 0 0 0 0 M CHG 1 17 1 M CHG 1 51 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)32-18-25-11-7-8-12-26(25)21-44(32,51)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)28-16-14-24-13-15-27(45)19-29(24)40-28/h4-6,9-10,13-16,19,25-26,30-33,45-46H,7-8,11-12,17-18,20-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=LBJKBDJEFOTVNL-UHFFFAOYSA-N > 3.2081 > C38H50N6O7 > > Human > Aromatic hydroxylation of fused benzene ring > BTMR1030 > BT00009 > CYP1A2 CYP2A6 CYP2B6 CYP2C8 CYP2C9 CYP2C19 CYP2D6 CYP2E1 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00010 CDK 08272420282D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -10.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -11.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -14.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -15.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -14.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -13.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -12.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -10.9816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9487 -7.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 11 50 1 0 0 0 0 17 51 1 0 0 0 0 M CHG 1 17 1 M CHG 1 51 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)31-19-26-25(13-9-15-32(26)45)21-44(31,51)22-33(46)29(18-23-10-5-4-6-11-23)41-36(49)30(20-34(39)47)42-35(48)28-17-16-24-12-7-8-14-27(24)40-28/h4-8,10-12,14,16-17,25-26,29-33,45-46H,9,13,15,18-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=CFIDKISAJXYAOA-UHFFFAOYSA-N > 2.3061 > C38H50N6O7 > > Human > Hydroxylation of alicyclic secondary carbon > BTMR1068 > BT00010 > CYP1A2 CYP2C8 CYP2C9 CYP2C19 CYP2D6 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00011 CDK 08272420282D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -10.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -11.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -14.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -15.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -14.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -13.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -12.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -10.9816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9218 -10.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 12 50 1 0 0 0 0 17 51 1 0 0 0 0 M CHG 1 17 1 M CHG 1 51 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)32-19-26-18-27(45)15-13-25(26)21-44(32,51)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)29-16-14-24-11-7-8-12-28(24)40-29/h4-12,14,16,25-27,30-33,45-46H,13,15,17-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=DYYBZUKIACULEF-UHFFFAOYSA-N > 2.2386 > C38H50N6O7 > > Human > Hydroxylation of alicyclic secondary carbon > BTMR1068 > BT00011 > CYP1A2 CYP2C8 CYP2C9 CYP2C19 CYP2D6 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00012 CDK 08272420282D 51 55 0 0 0 0 0 0 0 0999 V2000 5.7370 -8.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5873 -9.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 -10.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 -10.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -8.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -8.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -9.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -7.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 -7.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -6.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 -6.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 -5.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -4.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 -3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -4.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -4.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 -2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 -3.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -3.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -1.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 -0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5442 -2.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0315 -1.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0214 -3.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9858 -2.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4731 -0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4375 0.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5341 -4.6124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0112 -4.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9757 -3.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5240 -6.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5494 -7.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0678 -8.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5607 -9.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0650 -10.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5437 -10.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5042 -9.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9858 -8.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5147 -7.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0028 -6.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 -2.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -6.6174 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 13 50 1 0 0 0 0 17 51 1 0 0 0 0 M CHG 1 17 1 M CHG 1 51 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)32-19-25-13-15-27(45)18-26(25)21-44(32,51)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)29-16-14-24-11-7-8-12-28(24)40-29/h4-12,14,16,25-27,30-33,45-46H,13,15,17-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=BBZAZZXAHWRKHP-UHFFFAOYSA-N > 2.2386 > C38H50N6O7 > > Human > Hydroxylation of alicyclic secondary carbon > BTMR1068 > BT00012 > CYP1A2 CYP2C8 CYP2C9 CYP2C19 CYP2D6 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00013 CDK 08272420292D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -10.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -11.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -14.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -15.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -14.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -13.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -12.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -10.9816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 -8.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 14 50 1 0 0 0 0 17 51 1 0 0 0 0 M CHG 1 17 1 M CHG 1 51 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)31-19-25-13-9-15-32(45)26(25)21-44(31,51)22-33(46)29(18-23-10-5-4-6-11-23)41-36(49)30(20-34(39)47)42-35(48)28-17-16-24-12-7-8-14-27(24)40-28/h4-8,10-12,14,16-17,25-26,29-33,45-46H,9,13,15,18-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=QOJOLXKVLBPYJV-UHFFFAOYSA-N > 2.2442 > C38H50N6O7 > > Human > Hydroxylation of alicyclic secondary carbon > BTMR1068 > BT00013 > CYP1A2 CYP2C8 CYP2C9 CYP2C19 CYP2D6 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00014 CDK 08272420292D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0508 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5705 -1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 -2.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -5.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -4.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -3.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -9.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -10.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -11.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 -13.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -13.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -14.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -15.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -14.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -12.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -12.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -10.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0000 1.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 51 26 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)32-19-25-9-4-5-10-26(25)21-44(32,51)22-33(46)30(18-23-12-15-27(45)16-13-23)41-36(49)31(20-34(39)47)42-35(48)29-17-14-24-8-6-7-11-28(24)40-29/h6-8,11-17,25-26,30-33,45-46H,4-5,9-10,18-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=NDMGQWDFNLBTAK-UHFFFAOYSA-N > 3.2081 > C38H50N6O7 > > Human > Hydroxylation of benzene on carbon para to electron donating group > BTMR1047 > BT00014 > CYP1A2 CYP2C8 CYP2C9 CYP2D6 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00015 CDK 08272420292D 51 55 0 0 0 0 0 0 0 0999 V2000 10.0983 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5076 -0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0214 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9168 -1.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9937 -2.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5163 -2.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5528 -1.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0025 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9663 -5.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4529 -6.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4167 -7.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9033 -9.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4259 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4621 -8.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9755 -6.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0117 -5.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 -4.2578 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -10.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -11.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -14.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -15.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -14.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -13.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -12.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -10.9816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5256 -2.7578 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5344 -5.9279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 51 16 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-36(49)31-20-25-14-7-9-15-26(25)37(50)44(31,51)22-32(45)29(19-23-11-5-4-6-12-23)41-35(48)30(21-33(39)46)42-34(47)28-18-17-24-13-8-10-16-27(24)40-28/h4-6,8,10-13,16-18,25-26,29-32,37,45,50H,7,9,14-15,19-22H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > > 702.374 > InChIKey=ZQWWBWLHHVDMTD-UHFFFAOYSA-N > 3.0064 > C38H50N6O7 > > Human > Hydroxylation of heteroalicyclic secondary carbon > BTMR1070 > BT00015 > CYP1A2 CYP2A6 CYP2C9 CYP2D6 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00016 CDK 08272420292D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -10.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -11.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -14.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -15.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -14.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -13.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -12.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -10.9816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.4983 -4.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 51 9 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)33-34(47)26-15-9-7-14-25(26)21-44(33,51)22-31(45)29(19-23-11-5-4-6-12-23)41-36(49)30(20-32(39)46)42-35(48)28-18-17-24-13-8-10-16-27(24)40-28/h4-6,8,10-13,16-18,25-26,29-31,33-34,45,47H,7,9,14-15,19-22H2,1-3H3,(H2,39,46)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=LVQWKEQRIXOWHH-UHFFFAOYSA-N > 2.5761 > C38H50N6O7 > > Human > Hydroxylation of heteroalicyclic secondary carbon > BTMR1071 > BT00016 > CYP1A2 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00017 CDK 08272420292D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -10.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -11.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -12.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -14.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -15.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -14.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 -13.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -12.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -10.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1367 -13.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 47 51 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)30-19-25-12-7-8-13-26(25)21-44(30,51)22-32(46)28(18-23-10-5-4-6-11-23)41-36(49)29(20-33(39)47)42-35(48)27-17-16-24-14-9-15-31(45)34(24)40-27/h4-6,9-11,14-17,25-26,28-30,32,45-46H,7-8,12-13,18-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=XLSDMHJVQLLMJW-UHFFFAOYSA-N > 3.2081 > C38H50N6O7 > > Human > Aromatic hydroxylation of fused benzene ring > BTMR1031 > BT00017 > CYP1A2 CYP2B6 CYP2C8 CYP2C9 CYP2C19 CYP2D6 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00018 CDK 08272420292D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -10.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -11.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -12.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -14.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -15.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -14.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 -13.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -12.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -10.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7718 -14.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 44 51 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-37(50)31-19-24-12-7-8-13-25(24)21-44(31,51)22-33(46)29(18-23-10-5-4-6-11-23)41-36(49)30(20-34(39)47)42-35(48)28-17-16-26-27(40-28)14-9-15-32(26)45/h4-6,9-11,14-17,24-25,29-31,33,45-46H,7-8,12-13,18-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=GRJNPUCCHDBOBP-UHFFFAOYSA-N > 3.2081 > C38H50N6O7 > > Human > Aromatic hydroxylation of fused benzene ring > BTMR1032 > BT00018 > CYP1A2 CYP2B6 CYP2C8 CYP2C9 CYP2C19 CYP2D6 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00019 CDK 08272420292D 51 55 0 0 0 0 0 0 0 0999 V2000 7.1578 1.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0862 1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4199 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -10.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -11.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -14.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -15.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -14.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -13.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -12.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -10.9816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6717 2.6959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 51 1 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,23-45)43-37(50)32-19-26-13-6-7-14-27(26)21-44(32,51)22-33(46)30(18-24-10-4-3-5-11-24)41-36(49)31(20-34(39)47)42-35(48)29-17-16-25-12-8-9-15-28(25)40-29/h3-5,8-12,15-17,26-27,30-33,45-46H,6-7,13-14,18-23H2,1-2H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50) > > 702.374 > InChIKey=MPVXAGSEHJEJKX-UHFFFAOYSA-N > 2.5873 > C38H50N6O7 > > Human > Hydroxylation of terminal methyl > BTMR1061 > BT00019 > CYP1A2 CYP2A6 CYP2B6 CYP2C8 CYP2C9 CYP2C19 CYP2D6 CYP2E1 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00020 CDK 08272420292D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -7.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -8.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -7.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -10.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -11.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -14.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -15.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -14.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -13.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -12.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -10.9816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7349 -5.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 51 33 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C38H50N6O7/c1-38(2,3)43-36(49)30-20-25-14-7-8-15-26(25)21-44(30,51)22-31(45)29(19-23-11-5-4-6-12-23)41-37(50)32(33(46)34(39)47)42-35(48)28-18-17-24-13-9-10-16-27(24)40-28/h4-6,9-13,16-18,25-26,29-33,45-46H,7-8,14-15,19-22H2,1-3H3,(H2,39,47)(H,41,50)(H,42,48)(H,43,49) > > 702.374 > InChIKey=UNWAVSURTJGBEO-UHFFFAOYSA-N > 2.93 > C38H50N6O7 > > Human > alpha-Hydroxylation of carbonyl group > BTMR1054 > BT00020 > CYP1A2 CYP2A6 CYP2B6 CYP2C8 CYP2C9 CYP2C19 CYP2D6 CYP3A4 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00021 CDK 08272420292D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -5.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -4.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -3.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -9.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -10.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -11.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 -13.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -13.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -14.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -15.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -14.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -12.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -12.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -10.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.9848 -6.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 51 10 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C38H50N6O7/c1-37(2,3)43-36(49)31-21-38(50)18-10-9-14-26(38)22-44(31,51)23-32(45)29(19-24-11-5-4-6-12-24)41-35(48)30(20-33(39)46)42-34(47)28-17-16-25-13-7-8-15-27(25)40-28/h4-8,11-13,15-17,26,29-32,45,50H,9-10,14,18-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > > 702.374 > InChIKey=OYDOGPDPKYFVGN-UHFFFAOYSA-N > 2.1411 > C38H50N6O7 > > Human > Hydroxylation of alicyclic tertiary carbon > BTMR1243 > BT00021 > CYP1A2 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$ BT00022 CDK 08272420292D 51 55 0 0 0 0 0 0 0 0999 V2000 6.7121 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5305 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -1.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -4.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -8.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -4.0909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1026 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -6.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -6.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -5.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -4.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -3.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -8.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -9.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -9.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -10.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -11.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 -13.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -13.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -14.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -15.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -14.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -12.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -12.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -10.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 -2.5909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5528 -6.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 17 50 1 0 0 0 0 51 15 1 0 0 0 0 M CHG 1 17 1 M CHG 1 50 -1 M END > InChI=1S/C38H50N6O7/c1-37(2,3)43-36(49)31-20-26-14-9-10-18-38(26,50)23-44(31,51)22-32(45)29(19-24-11-5-4-6-12-24)41-35(48)30(21-33(39)46)42-34(47)28-17-16-25-13-7-8-15-27(25)40-28/h4-8,11-13,15-17,26,29-32,45,50H,9-10,14,18-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > > 702.374 > InChIKey=UIDMAGTXKVIDBR-UHFFFAOYSA-N > 2.5293 > C38H50N6O7 > > Human > Hydroxylation of alicyclic tertiary carbon > BTMR1243 > BT00022 > CYP1A2 > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > InChI=1S/C38H50N6O6/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32,50)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) > InChIKey=YSDXSSJUWGWZMQ-UHFFFAOYSA-N > 3.4755 $$$$