6851740 -OEChem-10061700053D 70 73 0 1 0 0 0 0 0999 V2000 -1.4006 -6.1124 -1.5100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 0.3040 -2.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 -2.1157 2.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 1.4021 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 -0.5359 0.8644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -1.2314 -0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 6.1393 0.7296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 1.1103 -0.7624 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9057 1.2156 -2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 -0.3060 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 2.4459 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 0.7435 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 2.6531 -2.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 3.7968 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 0.7745 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 0.5643 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -1.8251 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -2.5506 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -2.8936 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 4.8750 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 0.6540 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 0.7804 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 -3.5589 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -4.2213 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 1.2460 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -0.0525 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 -0.3109 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 2.0724 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 -4.8848 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 -5.2151 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5721 1.1314 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 -0.1671 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 0.4248 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6166 -0.1101 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 2.2732 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0554 1.1819 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8551 0.3031 1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 1.8156 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 0.5733 -2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 2.5986 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 2.1054 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 1.4017 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -0.2809 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 0.7583 -3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 3.3528 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 2.9819 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 2.7190 -3.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 3.7352 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 4.1160 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 1.4739 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 0.2973 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 5.0113 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 4.5729 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 -3.3006 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -4.4989 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3854 1.8017 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -0.5219 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 -1.3324 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 2.9315 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 -6.2435 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 6.8597 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 6.4428 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4761 1.5993 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 -0.7189 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 -0.9592 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 3.2791 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0457 1.3383 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8885 -0.6401 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7277 0.3153 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9418 1.1319 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 7 61 1 0 0 0 0 7 62 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 38 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 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 20 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 54 1 0 0 0 0 24 30 2 0 0 0 0 24 55 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 26 32 2 0 0 0 0 26 57 1 0 0 0 0 27 34 1 0 0 0 0 27 58 1 0 0 0 0 28 35 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > DB06188 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QJZRFPJCWMNVAV-HHHXNRCGSA-N/SDF?record_type=3d > CC(C)[C@@H](N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=CC(Cl)=CC=C2C(=O)N1CC1=CC=CC=C1 > InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1 > QJZRFPJCWMNVAV-HHHXNRCGSA-N > C30H33ClN4O2 > 517.07 > 516.229204 > 4 > 70 > 56.3247961191841 > 0 > 1 > 0 > 0 > N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide > 4.71 > 5.5308584083333345 > -5.63 > 1 > 4 > 1 > 9.767207755163911 > 78.99999999999999 > 151.42060000000004 > 9 > 0 > 1.22e-03 g/l > ispinesib > 0 $$$$