6449876 -OEChem-12281912313D 57 58 0 0 0 0 0 0 0999 V2000 -1.2933 -3.9652 -0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -5.2633 0.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 0.1337 -1.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 1.4929 0.8948 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 0.9647 -0.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 1.1959 -1.5202 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4672 2.2899 1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -0.4405 -2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 0.6967 -2.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -1.1826 -3.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 -1.4057 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -1.6821 2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 0.1536 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -3.0154 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 0.9719 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 -1.0472 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 1.6168 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 0.8494 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 0.8146 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 0.6214 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -2.8511 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 1.8619 2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 2.5070 2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 2.6296 2.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 0.9231 -1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.7731 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -4.1596 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 1.3611 -2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 1.4797 -2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 1.6758 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 0.6578 -3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 0.6434 -4.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 1.6991 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 -1.6519 -3.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -0.5007 -3.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 -1.9660 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8715 -1.2218 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 -1.5002 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 -2.4262 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 -1.0394 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -1.8663 3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 -3.7193 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 -3.4643 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 -1.6530 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 0.1240 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -2.1883 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -2.4238 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 2.0386 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 1.9686 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 3.1118 2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 3.3226 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 0.8170 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 0.5610 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 0.5395 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 1.6002 -3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.8166 -3.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 -4.8081 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 57 1 0 0 0 0 2 27 2 0 0 0 0 3 8 1 0 0 0 0 3 19 2 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 48 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 5 54 1 0 0 0 0 6 26 1 0 0 0 0 6 29 2 0 0 0 0 7 30 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 45 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > DB12204 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XUTLOCQNGLJNSA-RGVLZGJSSA-N/SDF?record_type=3d > CC(C)(C)N\C(NC#N)=N\C1=CC(=CC=C1)C(=C/CCCC(O)=O)\C1=CC=CN=C1 > InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+ > XUTLOCQNGLJNSA-RGVLZGJSSA-N > C23H27N5O2 > 405.502 > 405.216475129 > 7 > 57 > -0.5997638666593844 > 44.61260422773362 > 1 > 3 > 0 > 1 > (5E)-6-{3-[(Z)-[(tert-butylamino)(cyanoamino)methylidene]amino]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid > 2.664956713729232 > 0 > 0 > 2 > -1 > 16.330251667572956 > 3.521546144668651 > 6.817986378943659 > 110.4 > 128.67010000000005 > 8 > 1 > (2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid > 0 $$$$