46215462 -OEChem-10051722453D 72 78 0 1 0 0 0 0 0999 V2000 8.1315 1.1278 -0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -2.5750 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 -2.1067 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -1.5289 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -3.8002 0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5681 -1.2256 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 -1.9630 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 -4.2354 0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 0.9239 1.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3053 0.2614 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 2.4891 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 -0.5575 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9978 1.8815 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2852 0.8987 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8672 2.3634 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 -1.1378 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 1.6973 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -0.7819 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 0.5490 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -1.8108 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 0.8171 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -1.5285 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 -0.2139 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 3.0882 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 2.2852 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9633 2.5323 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -2.5958 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2783 0.7927 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0262 1.9986 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7998 0.8247 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5043 0.1231 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 0.0321 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -1.3356 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2634 2.6573 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8438 0.3417 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 -3.4566 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2781 2.1630 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0700 1.0051 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 1.1747 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9972 2.8254 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9602 3.2205 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1102 -0.7726 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7350 0.2665 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -0.6797 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 -1.1758 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3412 2.9223 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3698 1.7683 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6780 3.0342 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5929 2.6105 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2093 0.4342 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3194 0.7916 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 -0.8401 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1633 -2.2300 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 2.6273 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 1.5735 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -2.8428 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 1.8391 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 0.0794 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.4842 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 3.1752 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 4.1106 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7811 2.5515 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 2.5990 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3792 3.3183 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 1.7290 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 0.5375 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4465 3.5585 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7066 -0.5551 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2319 2.6795 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8605 0.6177 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 -3.8739 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -5.2431 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 2 59 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 36 1 0 0 0 0 4 27 2 0 0 0 0 5 27 1 0 0 0 0 5 36 2 0 0 0 0 6 7 1 0 0 0 0 6 31 2 0 0 0 0 7 33 2 0 0 0 0 8 36 1 0 0 0 0 8 71 1 0 0 0 0 8 72 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 28 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 34 2 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 34 37 1 0 0 0 0 34 67 1 0 0 0 0 35 38 1 0 0 0 0 35 68 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > DB12411 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KXMZDGSRSGHMMK-VWLOTQADSA-N/SDF?record_type=3d > NC1=NC(NC2=CC=C3CC[C@@H](CCC3=C2)N2CCCC2)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2 > InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1 > KXMZDGSRSGHMMK-VWLOTQADSA-N > C30H34N8 > 506.658 > 506.290643127 > 7 > 72 > 59.16224554463966 > 0 > 2 > 0 > 0 > 1-{3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-yl}-N3-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazole-3,5-diamine > 5.14 > 6.196422532767808 > -4.80 > 0 > 7 > 1 > 11.761236926445832 > 10.553818809162731 > 97.77999999999999 > 154.88549999999998 > 4 > 0 > 8.10e-03 g/l > 1-{3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-yl}-N3-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1,2,4-triazole-3,5-diamine > 0 $$$$