139399801 -OEChem-09212313123D 83 90 0 1 0 0 0 0 0999 V2000 4.8714 2.1859 1.6661 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7491 -0.3201 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -0.2067 2.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 1.1650 2.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 3.4227 2.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -0.1821 0.9955 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -0.9972 0.6646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 -2.0636 0.3370 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1550 -1.4943 0.5754 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 0.5916 -2.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5133 1.2674 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5198 -0.7096 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7394 1.1626 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4232 1.7691 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1485 1.0511 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0263 0.2483 -2.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2374 1.5468 -2.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7612 1.7868 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9640 3.0778 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1596 -0.2618 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8942 -1.0703 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 -0.8621 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 -2.1017 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8418 -2.1601 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -0.6304 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -3.4549 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 -2.6775 -1.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2738 -3.9458 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4768 -1.6391 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 0.5831 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -1.1836 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -2.8078 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 -4.3264 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -3.5118 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 0.0300 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 0.9104 1.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -1.4871 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6448 -0.6562 -2.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 0.3987 1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2231 1.6648 -1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 2.6062 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7025 2.9160 -2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 3.8713 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5595 4.0192 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2892 1.6648 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0364 0.2096 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4776 -0.6826 -2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1756 1.4598 -2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7357 2.3499 -3.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8873 1.4540 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6052 1.6005 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2909 3.7289 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5700 3.5830 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2391 -0.0478 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0351 -0.8595 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9481 -2.0123 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8036 -1.2857 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 -2.8598 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 -2.9315 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 -2.4361 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -4.7453 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 -4.3237 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 -1.6547 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 -0.6446 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 1.2778 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 -3.2775 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 -3.4924 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -5.3791 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -4.2548 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -4.0280 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 -2.7689 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 -4.5010 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -3.3366 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 1.8396 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1939 -0.9135 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2607 -1.7115 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 -1.2367 -3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 -0.4358 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 0.6084 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 1.8745 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1865 3.0446 -3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 4.7097 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 4.9896 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 11 1 0 0 0 0 1 41 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 39 2 0 0 0 0 6 7 1 0 0 0 0 6 22 2 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 8 31 1 0 0 0 0 9 25 2 0 0 0 0 9 31 1 0 0 0 0 10 38 1 0 0 0 0 10 40 1 0 0 0 0 10 79 1 0 0 0 0 11 39 1 0 0 0 0 11 80 1 0 0 0 0 12 40 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 36 2 0 0 0 0 30 65 1 0 0 0 0 31 35 2 0 0 0 0 32 37 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 74 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 42 44 2 0 0 0 0 42 81 1 0 0 0 0 43 44 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 M END > DB18373 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VCSUIBJKYCVWNF-NRFANRHFSA-N/SDF?record_type=3d > CC1(C)C[C@H]2CN1C1=NC(=CC=C1C(=O)NS(=O)(=O)C1=CC=CC(NCCC2)=N1)N1C=CC(OCCC2C3(CC3)C22CC2)=N1 > InChI=1S/C32H39N7O4S/c1-30(2)19-21-5-4-16-33-24-6-3-7-27(34-24)44(41,42)37-29(40)22-8-9-25(35-28(22)38(30)20-21)39-17-10-26(36-39)43-18-11-23-31(12-13-31)32(23)14-15-32/h3,6-10,17,21,23H,4-5,11-16,18-20H2,1-2H3,(H,33,34)(H,37,40)/t21-/m0/s1 > VCSUIBJKYCVWNF-NRFANRHFSA-N > C32H39N7O4S > 617.77 > 617.278423938 > 9 > 83 > 1.2356220793552604 > 68.47902691425392 > 1 > 2 > 0 > 0 > (14S)-8-[3-(2-{dispiro[2.0.2^{4}.1^{3}]heptan-7-yl}ethoxy)-1H-pyrazol-1-yl]-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.1^{11,14}.0^{5,10}]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione > 4.680296239006064 > 0 > -1 > 8 > -1 > 3.566921716406769 > 4.315485608692051 > 131.34 > 170.15529999999998 > 5 > 0 > (14S)-8-[3-(2-{dispiro[2.0.2^{4}.1^{3}]heptan-7-yl}ethoxy)pyrazol-1-yl]-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.1^{11,14}.0^{5,10}]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione > 0 $$$$