9863791 -OEChem-10051721113D 49 52 0 0 0 0 0 0 0999 V2000 0.1290 -3.4215 -1.6569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -2.8920 0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 0.2341 -1.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -0.0427 -0.7881 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 0.8233 0.8864 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 1.0791 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 0.7582 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 2.3710 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 1.6984 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 3.5290 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 2.9862 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 -0.6218 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 3.9614 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -1.0929 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -0.1135 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -2.4120 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 -1.5188 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 0.2238 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 -3.2789 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 -2.8410 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -2.9102 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 0.2072 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 0.5466 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 0.5190 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 0.8587 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 0.8448 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 0.5046 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 2.3593 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8315 2.5840 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 1.9356 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 1.2036 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 3.2896 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 4.3939 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 3.5027 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 2.7545 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 4.1627 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 4.9168 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 0.5803 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -1.0826 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -1.1960 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -4.3130 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 -3.5323 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -0.0498 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 0.5800 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 1.1127 2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 1.0977 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -3.7533 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9015 1.0587 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1003 0.8272 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 47 1 0 0 0 0 2 21 2 0 0 0 0 3 27 2 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 27 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > DB07945 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GKBQRPKZHUFGOB-UHFFFAOYSA-N/SDF?record_type=3d > NC(=O)C1=CC=CC(CN2C3=C(CCCCC3)C3=CC=CC(C(O)=O)=C23)=C1 > InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27) > GKBQRPKZHUFGOB-UHFFFAOYSA-N > C22H22N2O3 > 362.4217 > 362.16304258 > 3 > 49 > -0.9996604176778666 > 39.39218239415487 > 1 > 2 > 0 > 1 > 5-[(3-carbamoylphenyl)methyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid > 3.66 > 4.1892967290000005 > -5.05 > 0 > -1 > 4 > -1 > 14.510861123375161 > 3.531132001151925 > -0.3408823532486139 > 85.32 > 105.10309999999998 > 4 > 1 > 3.25e-03 g/l > tetrahydrofolic acid > 0 $$$$