5745206 -OEChem-10051720433D 77 82 0 1 0 0 0 0 0999 V2000 2.5136 0.8193 1.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 3.7588 -2.7426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.6436 -0.7614 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 -1.9106 0.4114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 -0.6673 2.2584 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 -1.5216 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -2.8181 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 -0.7985 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -0.7237 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6596 -3.2030 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0615 -1.9046 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 -1.4748 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 0.6500 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -1.8404 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -1.8113 -2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 -2.5422 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 3.0168 -0.4954 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1823 -2.9368 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -2.5132 -2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 -2.8787 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 -1.8350 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 -0.8750 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 3.9606 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 3.2230 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -0.1031 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 -0.7092 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 1.0229 1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6765 -2.6724 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2089 -0.4058 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 4.1353 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 2.5011 -1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 1.2852 2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 0.4282 3.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 -2.3504 -2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 -1.2347 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 1.9475 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 4.3257 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 2.6916 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 0.7169 4.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 3.6039 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -1.7618 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -2.6552 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 -3.6099 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -0.3491 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0019 -0.0070 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 -0.5273 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 -3.6928 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 -3.9053 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 -1.7104 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 -1.9724 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.5836 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 -1.5349 -2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 1.3916 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 3.2163 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 -3.1166 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -3.8798 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -2.7787 -3.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 -3.4402 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 5.0071 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 3.7674 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 -3.5569 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 0.4577 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 4.7046 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 1.7916 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 2.1429 3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1764 -2.9840 -2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5130 -1.0046 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 2.3944 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6577 1.4025 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 2.7662 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 4.3733 -3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 5.0349 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 2.1299 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 0.6985 5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -0.0291 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 1.6996 3.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 3.7505 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 1 0 0 0 0 2 71 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 41 1 0 0 0 0 7 10 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 11 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 14 51 1 0 0 0 0 15 19 1 0 0 0 0 15 52 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 21 26 1 0 0 0 0 21 28 2 0 0 0 0 22 25 2 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 29 2 0 0 0 0 27 32 2 0 0 0 0 27 36 1 0 0 0 0 28 34 1 0 0 0 0 28 61 1 0 0 0 0 29 35 1 0 0 0 0 29 62 1 0 0 0 0 30 37 1 0 0 0 0 30 63 1 0 0 0 0 31 38 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 39 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 40 2 0 0 0 0 37 72 1 0 0 0 0 38 40 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > DB04852 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AMNXBQPRODZJQR-DITALETJSA-N/SDF?record_type=3d > CC1=NC2=C(C3=CC=CC=C3N2CC2=CC(=CC=C2)[C@H](C2CCCC2)C(=O)N[C@@H](CO)C2=CC=CC=C2)C(C)=C1 > InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/t30-,33-/m0/s1 > AMNXBQPRODZJQR-DITALETJSA-N > C35H37N3O2 > 531.6872 > 531.288577443 > 3 > 77 > 0.0007940634039347008 > 59.81124694667495 > 0 > 2 > 0 > 0 > (2S)-2-cyclopentyl-2-[3-({2,4-dimethyl-9H-pyrido[2,3-b]indol-9-yl}methyl)phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide > 6.43 > 6.682221442333334 > -6.42 > 1 > 0 > 6 > 0 > 14.985389265870783 > 13.202609355850402 > 3.9005489309897428 > 67.15 > 160.13539999999998 > 8 > 0 > 2.02e-04 g/l > biotin > 0 $$$$