10368812 -OEChem-10051722323D 69 72 0 1 0 0 0 0 0999 V2000 -1.1111 -4.1536 1.1784 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 -0.2567 2.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3618 -1.3679 -2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 0.5476 0.4135 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -0.2827 -0.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.5080 0.9746 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 -4.8725 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 3.8644 -2.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 0.8508 0.7716 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3018 1.1261 2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 -0.4006 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 0.8102 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 1.2862 2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 2.3877 2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 2.2227 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 0.0214 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 1.0091 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -1.3945 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 -2.6178 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -2.5822 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 2.4993 -2.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -0.2353 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 1.7782 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 -3.9368 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 -1.4779 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 0.7645 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 1.1349 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 3.1362 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -4.3602 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1041 -1.7208 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 0.5217 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 -0.7210 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 1.8495 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 3.8507 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 3.2074 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4285 -0.9805 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 1.7654 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 0.2853 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 0.0828 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 0.6468 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 2.1725 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 0.4132 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 1.4128 3.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 3.2687 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 2.3188 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 2.5722 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 2.4226 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 2.9422 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 0.8261 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 1.6011 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 1.7968 -2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 2.3644 -3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 -2.2636 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 1.7286 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5032 0.0869 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 3.6503 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 3.9907 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 4.0175 -3.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 -3.8143 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -4.1658 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 -5.4299 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 -2.6936 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5360 1.3063 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2604 1.3496 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 4.9078 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9643 3.7639 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -0.0635 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 -1.7043 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0952 -1.3736 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 20 1 0 0 0 0 7 24 2 0 0 0 0 8 21 1 0 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 21 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 54 1 0 0 0 0 27 33 1 0 0 0 0 27 55 1 0 0 0 0 28 34 2 0 0 0 0 28 56 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > DB11671 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SMFXSYMLJDHGIE-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)C(N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=C(C(C)=NS2)C(=O)N1CC1=CC=CC=C1 > InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3 > SMFXSYMLJDHGIE-UHFFFAOYSA-N > C28H33N5O2S > 503.67 > 503.235496497 > 5 > 69 > 55.478536969772655 > 1 > 1 > 0 > 0 > N-(3-aminopropyl)-N-(1-{5-benzyl-3-methyl-4-oxo-4H,5H-[1,2]thiazolo[5,4-d]pyrimidin-6-yl}-2-methylpropyl)-4-methylbenzamide > 3.86 > 4.193793334666669 > -5.24 > 1 > 4 > 1 > 9.767207754022158 > 91.89 > 146.30820000000003 > 9 > 0 > 2.92e-03 g/l > N-(3-aminopropyl)-N-(1-{5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl}-2-methylpropyl)-4-methylbenzamide > 0 $$$$