204108 -OEChem-10051722123D 75 79 0 1 0 0 0 0 0999 V2000 2.3155 -2.6853 1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -1.7121 -0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -0.9632 -0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 -3.0049 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -1.5025 -1.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3472 -0.7474 -0.7975 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7944 -3.1548 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 -3.5356 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 -2.4722 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5313 -2.6791 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 0.3695 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 1.3259 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 1.1121 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -1.6567 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 1.5388 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 1.2248 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 1.9501 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 1.6492 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 -1.1162 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 2.4148 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6752 1.9052 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 2.8262 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1585 2.3296 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 -0.0701 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -1.6603 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 3.0585 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0213 2.4576 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 0.4408 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 1.5642 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 -1.1494 1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 -0.0988 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6624 1.1535 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 2.8088 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6223 2.0886 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 -4.0099 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 -3.6292 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 -1.4174 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 -0.2998 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -4.2176 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -2.7233 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -3.5060 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 -4.5825 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -1.8391 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 -3.2326 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4068 -3.3271 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7044 -2.1473 -2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 -0.1160 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -1.0666 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -1.5456 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 -2.7308 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 1.1025 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 0.8454 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 1.7693 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 1.5461 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 2.6034 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3445 2.0117 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 3.3248 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 2.7571 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 0.3210 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 3.7432 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9622 2.9882 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 -1.5643 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 0.2799 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2156 1.9691 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 0.8916 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6997 0.2835 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 2.5918 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 3.6466 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 3.1452 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 2.9102 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 1.3017 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 2.4744 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 -4.2991 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -4.6877 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 -4.1003 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 35 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 11 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 20 1 0 0 0 0 15 51 1 0 0 0 0 16 21 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 53 1 0 0 0 0 18 23 2 0 0 0 0 18 54 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 20 55 1 0 0 0 0 21 27 2 0 0 0 0 21 56 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 24 28 2 0 0 0 0 24 59 1 0 0 0 0 25 30 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END > DB11427 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OMPCVMLFFSQFIX-CONSDPRKSA-N/SDF?record_type=3d > [H][C@]1(NCC2=CC(=CC=C2OC)C(C)(C)C)C2CCN(CC2)[C@@]1([H])C(C1=CC=CC=C1)C1=CC=CC=C1 > InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1 > OMPCVMLFFSQFIX-CONSDPRKSA-N > C32H40N2O > 468.685 > 468.314063916 > 3 > 75 > 54.92014802855497 > 1 > 1 > 0 > 0 > (2S,3S)-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine > 6.27 > 6.866306844333333 > -6.87 > 1 > 5 > 1 > 9.432240494673414 > 24.5 > 146.00979999999998 > 8 > 0 > 6.27e-05 g/l > maropitant > 1 $$$$