57560615 -OEChem-05092414412D 67 71 0 0 0 0 0 0 0999 V2000 10.8568 -3.0582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.5090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 4.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 3.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2506 -2.2534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.1184 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2619 -2.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -3.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -2.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -2.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4598 -3.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9184 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5938 -3.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3258 -3.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5938 -4.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8970 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3258 -4.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4598 -5.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 3.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 3.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -2.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 -2.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2869 -0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2869 -1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6419 -3.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -3.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -3.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0858 -2.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8589 -2.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7058 -3.1873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -0.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 0.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -0.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1497 -0.9339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3921 -1.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 1.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8628 -3.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0568 -5.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7691 -2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5036 -1.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0248 -1.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8628 -5.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4598 -5.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 2.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 3.5569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 5.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 2 30 1 0 0 0 0 3 36 1 0 0 0 0 3 67 1 0 0 0 0 4 36 2 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 24 2 0 0 0 0 6 27 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 28 1 0 0 0 0 23 54 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 31 36 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M CHG 1 6 1 M END > 57560615 > 1 > 953 > 5 > 1 > 6 > AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwYIAAAAAAAFgB9AAAHgQACAAADgjB1gQyybMMEgisAyTyTACD8KBhCjhI2Dy4ZJgKIKLgkbGEIAhggAD4yAcQgAAPAAAAAAAAAQAAAAAAAAACAAAAAAAAAA== > 2-[2-[(E,3E)-3-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethyl-cyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid > 2-[2-[(E,3E)-3-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethyl-1-cyclohex-2-enylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid > 2-[2-[(E,3E)-3-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid > 2-[2-[(E,3E)-3-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid > 2-[2-[(E,3E)-3-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethyl-cyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanoic acid > 2-[2-[(E,3E)-3-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethyl-cyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid > InChI=1S/C30H30N2O2S2/c1-4-31-23-11-5-7-13-25(23)36-28(31)17-22-16-21(18-30(2,3)19-22)10-9-15-27-32(20-29(33)34)24-12-6-8-14-26(24)35-27/h5-17H,4,18-20H2,1-3H3/p+1 > KJCDGNONHVZPPQ-UHFFFAOYSA-O > 7.8 > 515.18269558 > C30H31N2O2S2+ > 515.7 > CCN1C2=CC=CC=C2SC1=CC3=CC(=CC=CC4=[N+](C5=CC=CC=C5S4)CC(=O)O)CC(C3)(C)C > CCN\1C2=CC=CC=C2S/C1=C\C3=C/C(=C/C=C/C4=[N+](C5=CC=CC=C5S4)CC(=O)O)/CC(C3)(C)C > 98 > 515.18269558 > 1 > 36 > 0 > 0 > 3 > 0 > 0 > 1 > -1 > 1 5 255 > 18 21 8 18 23 8 2 24 8 2 30 8 21 25 8 23 28 8 25 29 8 27 30 8 27 32 8 28 29 8 30 33 8 32 34 8 33 35 8 34 35 8 6 24 8 6 27 8 $$$$