16126898 -OEChem-12181917053D 77 79 0 1 0 0 0 0 0999 V2000 -3.8259 0.1273 -3.4917 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 -0.4539 1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 3.7719 0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 -3.7093 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 3.9437 0.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 3.2562 2.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -3.4235 0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 -1.7044 0.5545 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 0.8985 -0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 2.3493 1.7189 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -2.4928 0.2186 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1602 -3.8734 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 -2.6479 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 -4.6892 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -1.7278 0.9301 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1833 -4.7684 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 2.2483 -0.9663 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5496 0.8035 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4614 0.4033 0.1460 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5684 2.7265 -2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 2.4177 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -1.1199 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 4.1268 -2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 -2.9957 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -1.5371 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 4.1901 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 0.0703 2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 -0.8702 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 -2.0278 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5470 0.9626 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 1.4235 2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -0.6944 -1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 -1.8520 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 -1.1852 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 3.1896 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 4.8638 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -1.9331 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -3.7822 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -4.4299 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 -1.6681 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -3.1987 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 -5.6983 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -4.2194 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -2.3073 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 -5.3074 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -5.3214 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 2.9101 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 0.1478 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 0.6336 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 0.8290 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 2.7291 -3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 2.0368 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 2.1762 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 1.7582 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 -1.5843 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -1.4100 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 4.8361 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 4.4203 -3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -1.1917 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 5.2184 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 3.5656 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7928 1.8354 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -0.6075 3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 0.1836 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 -0.4730 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3394 -2.5491 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 1.4041 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 1.5966 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 -0.0237 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 1.8389 3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 1.3243 3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3118 -2.2341 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 -1.0556 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 2.3863 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 5.3983 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 5.5897 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 4.3231 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 24 2 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 35 2 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 8 59 1 0 0 0 0 9 19 1 0 0 0 0 9 30 1 0 0 0 0 9 62 1 0 0 0 0 10 31 1 0 0 0 0 10 35 1 0 0 0 0 10 74 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 25 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 31 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 65 1 0 0 0 0 29 33 2 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 M END > DB12416 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NXWASIVXQMMPLM-ZXMXYHOLSA-N/SDF?record_type=3d > [H][C@]1(CCCN(C1)C(=O)NC[C@H](C[C@H]1CCCOC1)NC)[C@@H](OCCNC(=O)OC)C1=CC=CC(Cl)=C1 > InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 > NXWASIVXQMMPLM-ZXMXYHOLSA-N > C26H41ClN4O5 > 525.081 > 524.276548149 > 5 > 77 > 0.9984084261809869 > 57.77163195647714 > 0 > 3 > 0 > 0 > methyl N-{2-[(R)-(3-chlorophenyl)[(3R)-1-{[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl}piperidin-3-yl]methoxy]ethyl}carbamate > 2.47 > 2.361695866333332 > -4.37 > 1 > 1 > 3 > 1 > 15.208799010246523 > 14.249065548957233 > 9.797489642563082 > 101.16000000000001 > 139.4213 > 12 > 0 > 2.23e-02 g/l > doravirine > 0 $$$$