9915743 -OEChem-10051722353D 69 72 0 0 0 0 0 0 0999 V2000 2.7423 2.2330 -2.0800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 -1.2219 -1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 1.5897 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -1.8983 1.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 2.4009 1.4816 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 3.3731 -0.9038 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 -1.9879 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -6.7173 0.8689 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 6.0023 1.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 0.4095 0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 1.7035 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 2.7183 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 2.0810 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 0.3451 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 -0.6427 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 -0.2782 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 1.0725 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 4.0506 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 2.1976 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 4.3220 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 2.3004 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 1.8904 2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5804 -0.8808 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -2.5207 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 1.7923 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 2.0983 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 1.6882 1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 5.1275 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 -6.2083 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -4.0138 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 -4.7095 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4164 -2.1416 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 0.3152 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -6.2881 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -8.1773 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1254 0.0026 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 -0.6682 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 -0.9426 -2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 0.1251 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2233 -0.5418 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 0.1092 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5407 1.3807 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 2.2997 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 5.3409 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 -2.6446 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 2.5380 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 1.8079 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6938 -0.4085 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9551 -0.2067 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 1.4595 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 -6.6342 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 -6.5150 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -4.5209 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 -4.1932 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4745 -1.9179 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0865 -2.8574 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3041 -2.6353 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3525 0.3511 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 -0.4752 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -5.2037 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -6.5934 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -6.7227 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -8.5557 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -8.6535 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 -8.5017 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8646 -0.9737 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7877 -1.4671 -3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3471 0.4590 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0778 -0.7449 -2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 3 33 1 0 0 0 0 4 24 2 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 13 1 0 0 0 0 6 20 2 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 29 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 28 3 0 0 0 0 10 36 1 0 0 0 0 10 39 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 22 47 1 0 0 0 0 23 32 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 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 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 36 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 40 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > DB11828 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JWNPDZNEKVCWMY-VQHVLOKHSA-N/SDF?record_type=3d > CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N > InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ > JWNPDZNEKVCWMY-VQHVLOKHSA-N > C30H29ClN6O3 > 557.05 > 556.1989665 > 8 > 69 > 58.09770476262372 > 0 > 2 > 0 > 0 > (2E)-N-[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide > 4.72 > 4.4693188620000015 > -4.92 > 1 > 4 > 1 > 18.147341982676366 > 12.553538901239406 > 8.806088778564186 > 112.4 > 157.28609999999998 > 11 > 0 > 6.74e-03 g/l > neratinib > 0 $$$$