91801202 -OEChem-05201910433D 55 59 0 1 0 0 0 0 0999 V2000 6.7218 1.9226 0.1289 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -0.5874 1.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1348 -0.5766 0.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -1.4621 -0.4616 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 -1.4435 1.2293 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -0.8499 -0.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 1.9895 -0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 1.3852 -0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 3.2455 -0.8705 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -2.3235 -0.3935 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4887 -2.8711 -1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -2.8696 -2.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -1.6005 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 -1.5228 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -3.4991 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -0.7048 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 -0.6679 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -0.3097 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 0.0270 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 0.5021 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 -0.2614 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 1.3319 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 -0.6142 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 0.9224 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 0.5462 1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 0.9087 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 1.9955 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 0.0493 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 1.3542 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 2.3469 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 3.4770 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3437 0.1600 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -3.8644 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -2.2102 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -2.8759 -3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 -3.7480 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 -0.7225 -2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 -1.6523 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -4.0649 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -3.1585 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -4.1936 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -1.8695 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -0.5546 3.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 -1.6318 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 0.8784 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 0.4989 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 0.5402 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 1.9986 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 3.0117 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9114 1.9271 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 4.4296 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 2.1823 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1673 -0.4894 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5140 0.4044 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3732 1.0469 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 42 1 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 51 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > DB15031 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NBGABHGMJVIVBW-QHCPKHFHSA-N/SDF?record_type=3d > COC1=CC(C(=O)N2CCC[C@@]2(C)C2=NC3=C(N2)C=CC(Cl)=C3C)=C(C=C1)N1N=CC=N1 > InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1 > NBGABHGMJVIVBW-QHCPKHFHSA-N > C23H23ClN6O2 > 450.93 > 450.1571017 > 5 > 55 > 45.60047254022301 > 1 > 1 > 0 > 0 > 5-chloro-2-[(2S)-1-[5-methoxy-2-(2H-1,2,3-triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-1,3-benzodiazole > 3.73 > 3.0415 > -4.61 > 0 > 5 > 0 > 11.798645577582247 > 5.05780155555774 > 88.92999999999999 > 133.6983 > 4 > 1 > 1.12e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$