443388 -OEChem-10051720173D 58 60 0 1 0 0 0 0 0999 V2000 3.3461 0.6074 -2.7946 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 0.3869 -2.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 -1.2234 -1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7963 -0.5215 1.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2688 0.9129 3.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1651 2.9233 2.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -2.0788 0.1555 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2213 0.4237 -0.6551 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0249 2.4146 -0.6595 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3366 1.5462 1.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7672 3.6466 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 -2.2309 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 -1.0104 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 1.0252 -0.9461 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4183 -1.4998 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 1.7781 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.9073 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 0.2408 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -2.5326 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 -0.3486 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2054 1.2853 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 0.0255 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 0.9259 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 -0.7913 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -1.6329 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.2514 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 1.1711 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -0.2157 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -1.0573 -2.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4075 -0.0628 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5774 0.3899 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0494 2.4793 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 1.7171 2.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -3.5870 1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -4.4511 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 -3.0933 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 -2.4922 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 1.7477 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0160 2.2756 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 2.5780 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 -1.7171 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 -1.6966 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -2.9406 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 0.0135 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 -0.0457 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1320 0.1551 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 0.4383 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.6402 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 -2.2012 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 1.9696 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 0.3557 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 -1.1815 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8469 3.1694 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7632 -0.3225 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5383 4.3657 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5497 3.8226 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 1.4193 4.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 -5.2172 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 2 30 1 0 0 0 0 2 54 1 0 0 0 0 3 30 2 0 0 0 0 4 31 2 0 0 0 0 5 33 1 0 0 0 0 5 57 1 0 0 0 0 6 33 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 8 44 1 0 0 0 0 9 21 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 31 1 0 0 0 0 10 32 2 0 0 0 0 11 32 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 38 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 34 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 22 27 2 0 0 0 0 22 45 1 0 0 0 0 23 33 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 34 35 3 0 0 0 0 35 58 1 0 0 0 0 M END > DB03541 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LTKHPMDRMUCUEB-IBGZPJMESA-N/SDF?record_type=3d > [H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(CC#C)CC1=CC=C2NC(N)=NC(=O)C2=C1)C(O)=O > InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1 > LTKHPMDRMUCUEB-IBGZPJMESA-N > C24H23N5O6 > 477.4693 > 477.164833493 > 10 > 58 > -1.9984890713977075 > 48.799453898265895 > 1 > 5 > 0 > 1 > (2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioic acid > 1.22 > 1.1498545272273657 > -4.37 > 1 > -2 > 3 > -2 > 4.178156492832151 > 3.0039532697195135 > 3.541796119074118 > 174.41999999999996 > 127.72069999999998 > 10 > 1 > 2.04e-02 g/l > tetrahydrofolic acid > 0 $$$$