16720766 -OEChem-10051722343D 56 60 0 1 0 0 0 0 0999 V2000 -8.1632 -1.3073 0.4854 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1654 1.8479 -0.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6618 -1.0182 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0617 -2.2887 1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7837 -0.0202 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 0.5237 -0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 0.1628 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 2.5629 0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 2.2691 0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9909 -2.0310 -0.8303 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 1.0435 -0.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3949 -0.2643 -0.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2748 0.3951 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 0.6257 -1.3011 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0483 0.8989 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 -0.4132 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 1.2504 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 -0.7799 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 0.3933 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 0.6722 0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7357 -0.8900 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 0.7087 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 0.9410 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 -0.2967 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 -0.6534 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5670 -1.0408 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -0.5150 -1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 2.9829 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 -2.0220 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3930 -1.4943 -1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9329 -2.2429 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 2.1123 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 -1.2582 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -0.3347 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 1.1743 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 0.1433 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.0605 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 1.8100 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 -1.0506 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0551 0.5555 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -1.5253 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6515 2.3288 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1412 1.6562 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -1.8002 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 0.9443 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0776 1.4893 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 -1.3786 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -0.5579 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -0.8291 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 0.0561 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 4.0346 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9279 -2.6083 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7272 -1.6834 -2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 -3.0048 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6840 -2.9729 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1816 -1.4288 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 16 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 17 2 0 0 0 0 8 28 1 0 0 0 0 9 23 1 0 0 0 0 9 28 2 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > DB11759 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MPUQHZXIXSTTDU-QXGSTGNESA-N/SDF?record_type=3d > [H][C@]1(O)C[C@@]([H])(C[C@@]1([H])COS(N)(=O)=O)N1C=CC2=C(N[C@@]3([H])CCC4=CC=CC=C34)N=CN=C12 > InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 > MPUQHZXIXSTTDU-QXGSTGNESA-N > C21H25N5O4S > 443.519 > 443.162725003 > 7 > 56 > 0.5195254218921065 > 46.2436298230477 > 1 > 3 > 0 > 1 > [(1S,2S,4R)-4-(4-{[(1S)-2,3-dihydro-1H-inden-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]methyl sulfamate > 2.18 > 1.4207186769999993 > -3.51 > 1 > 1 > 5 > 0 > 14.834350397855205 > 11.39831624554214 > 6.037110171476629 > 132.35999999999999 > 117.22659999999995 > 6 > 1 > 1.36e-01 g/l > tetrahydrofolic acid > 0 $$$$