4695 -OEChem-06171812463D 70 72 0 0 0 0 0 0 0999 V2000 -0.2212 -1.0617 -3.0435 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 -4.9457 1.8420 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 -1.1201 -3.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -1.6651 -4.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5428 0.2831 -2.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 -5.5261 2.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 -4.1593 2.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -6.0495 1.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 3.1933 0.4604 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1859 1.8303 0.5374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0434 -0.2356 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 -1.6643 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 0.6088 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.3073 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 -2.1139 -1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 2.3863 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 1.3146 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -2.5070 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 0.1214 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 2.0160 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 0.7835 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 0.3170 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 0.9467 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 2.8749 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 1.2930 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 0.8266 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -3.8553 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6573 2.7276 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 4.6352 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2489 0.9963 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 3.2048 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -3.4622 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -4.3329 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1731 2.2705 1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 5.3938 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9372 0.2548 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 4.1129 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -2.1286 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 -0.9182 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 2.4308 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 0.8526 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -0.0576 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 0.5150 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 3.9118 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 1.6717 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 0.8461 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 1.9791 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 3.5828 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 4.9919 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 4.7919 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 0.2760 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9887 1.6120 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8659 3.5457 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5204 3.2986 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 -3.8632 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -5.3805 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2197 1.9606 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1249 3.0718 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 1.4197 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 6.4640 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7830 5.2687 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 5.0690 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -0.4069 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 0.9496 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7555 -0.3579 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 4.0800 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 3.8220 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 5.1487 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 -2.0101 -3.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 -4.8510 2.4374 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 15 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 27 1 0 0 0 0 3 69 1 0 0 0 0 6 70 1 0 0 0 0 9 16 2 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 32 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 27 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 35 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 36 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 37 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M CHG 1 9 1 M END > DB09136 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YFKDCGWIINMRQY-UHFFFAOYSA-O/SDF?record_type=3d > CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=CC=C1S(O)(=O)=O)S(O)(=O)=O > InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p+1 > YFKDCGWIINMRQY-UHFFFAOYSA-O > C27H33N2O6S2 > 545.69 > 545.177455559 > 7 > 70 > 58.059277083099865 > 1 > 2 > 1 > 0 > 4-{[4-(diethylamino)phenyl](2,5-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium > -0.65 > 2.048418755586162 > -5.79 > 1 > 3 > -1 > -1.7616294711441007 > -2.5101921127836926 > 5.333486400400317 > 114.99 > 171.8147 > 9 > 0 > 9.40e-04 g/l > 4-{[4-(diethylamino)phenyl](2,5-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium > 0 $$$$