46832368 -OEChem-10051722433D 74 79 0 1 0 0 0 0 0999 V2000 5.0149 -3.6518 -0.6104 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 1.6454 -0.9395 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2366 1.4913 -1.0577 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 0.8816 2.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -3.8095 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -3.6803 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 1.3993 0.5692 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 1.0216 1.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5202 -0.6988 -0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 2.6826 0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2568 1.3534 1.2949 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0487 2.3167 2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 2.7888 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 2.6346 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 4.0883 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 0.1163 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 1.1837 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 5.3213 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 3.8741 -2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 5.1345 -2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 -0.5440 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -0.3823 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 -5.0351 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 -2.2015 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 -1.7029 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -1.5411 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -5.5031 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 -6.3128 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 1.3176 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 1.3707 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 1.0527 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9464 -0.4825 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2685 -2.0765 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5758 -1.7795 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4720 -2.8264 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6849 0.2601 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2945 0.2934 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 3.4569 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 2.1986 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 2.8435 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4643 1.9777 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 2.4416 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 1.7741 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4703 3.9926 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 4.2433 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 3.9950 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 3.7367 -3.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 6.1942 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 5.5358 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 5.0753 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 6.0089 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -0.1822 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 0.0817 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3763 1.6531 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 -5.0640 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -2.2038 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5237 -1.9196 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 -6.3580 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -7.2422 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 -5.8922 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 -5.0107 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 0.8361 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3331 0.3824 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1591 -0.3442 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2450 -2.1742 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3355 -2.4789 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7643 -3.6540 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2517 -3.2421 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8948 -1.6900 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4531 -2.0484 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6418 0.0423 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1244 1.2619 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3740 0.5833 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8120 -0.6879 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 3 37 1 0 0 0 0 4 17 2 0 0 0 0 7 17 1 0 0 0 0 7 29 1 0 0 0 0 7 54 1 0 0 0 0 8 29 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 30 31 2 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 M END > DB12284 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QIIVJLHCZUTGSD-CUBQBAPOSA-N/SDF?record_type=3d > O=C(NC1=NC=C(SCCN2CCCC2)S1)[C@@]1(C[C@H]1C1CCCCC1)C1=CC=C(C=C1)S(=O)(=O)C1CC1 > InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1 > QIIVJLHCZUTGSD-CUBQBAPOSA-N > C28H37N3O3S3 > 559.8 > 559.199705585 > 5 > 74 > 61.93139980555158 > 0 > 1 > 0 > 0 > (1R,2S)-2-cyclohexyl-1-[4-(cyclopropanesulfonyl)phenyl]-N-(5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-thiazol-2-yl)cyclopropane-1-carboxamide > 5.15 > 5.481421604999999 > -5.78 > 1 > 6 > 1 > 10.667359102036443 > 7.999480189952226 > 79.37 > 152.02779999999996 > 10 > 0 > 9.32e-04 g/l > (1R,2S)-2-cyclohexyl-1-[4-(cyclopropanesulfonyl)phenyl]-N-(5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-thiazol-2-yl)cyclopropane-1-carboxamide > 0 $$$$