59937725 -OEChem-05092423432D 69 72 0 0 0 0 0 0 0999 V2000 5.5443 -1.2044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7228 -3.0396 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 4.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 3.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0772 -0.4144 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.7200 -2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1166 -2.2348 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8550 1.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7845 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3258 -3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4598 -3.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7630 -1.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1919 -3.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 3.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4308 -0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1919 -4.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4598 -4.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3258 -5.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -2.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0579 -5.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 3.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4093 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 1.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 1.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0157 -0.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2581 -1.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 2.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 1.6119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5317 -2.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2893 -2.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 0.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -0.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7288 -3.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -1.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -2.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0447 2.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 3.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6621 -0.3772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9045 -0.6248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -5.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3258 -5.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 -3.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 -3.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -2.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7479 -5.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5948 -5.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3679 -4.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 5.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 36 1 0 0 0 0 3 69 1 0 0 0 0 4 36 2 0 0 0 0 5 37 1 0 0 0 0 6 37 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 18 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 16 2 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 23 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 15 25 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 26 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 49 1 0 0 0 0 24 33 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 36 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 37 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 31 1 0 0 0 0 27 34 1 0 0 0 0 28 32 1 0 0 0 0 28 35 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 59937725 > 1 > 873 > 7 > 1 > 10 > AAADcfB7OABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjB3gQyybMMEgisAyTyTACD8KBhCjhI2D04ZJgIILLgkZGEYAhkgADoyAc0gAAOEAAAQAAAAQAgAACAAAACAAAAAAAAAA== > 4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butanoate > 4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butanoate > 4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butanoate > 4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butanoate > 4-[5-methyl-2-[(E)-2-[(Z)-[5-methyl-3-(4-oxidanyl-4-oxidanylidene-butyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate > 4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butyrate > InChI=1S/C29H32N2O4S2/c1-4-21(17-26-30(13-5-7-28(32)33)22-15-19(2)9-11-24(22)36-26)18-27-31(14-6-8-29(34)35)23-16-20(3)10-12-25(23)37-27/h9-12,15-18H,4-8,13-14H2,1-3H3,(H-,32,33,34,35) > FXTKGNDYACYCAZ-UHFFFAOYSA-N > 7.7 > 536.18034985 > C29H32N2O4S2 > 536.7 > CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)C)CCCC(=O)[O-])C=C3N(C4=C(S3)C=CC(=C4)C)CCCC(=O)O > CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)C)CCCC(=O)[O-])/C=C\3/N(C4=C(S3)C=CC(=C4)C)CCCC(=O)O > 138 > 536.18034985 > 0 > 37 > 0 > 0 > 2 > 0 > 0 > 1 > -1 > 1 5 255 > 11 16 8 11 22 8 12 17 8 12 23 8 16 29 8 17 30 8 2 14 8 2 17 8 22 27 8 23 28 8 27 31 8 28 32 8 29 31 8 30 32 8 8 12 8 8 14 8 $$$$