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0 0 0 2.1657 -2.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 2.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 3.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 3.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 2.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5688 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5731 1.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7895 0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8931 0.4436 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1760 -0.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6557 1.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8419 0.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 4.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 4.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 4.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 3.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 5.3437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 6.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 5.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 4.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 2.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 -0.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 25 2 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 28 1 0 0 0 0 30 29 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 32 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 40 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 2 0 0 0 0 49 52 1 0 0 0 0 43 53 1 0 0 0 0 54 53 2 0 0 0 0 55 54 1 0 0 0 0 56 55 2 0 0 0 0 42 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 57 60 2 0 0 0 0 41 61 1 0 0 0 0 41 62 1 0 0 0 0 33 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 66 65 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 69 68 1 0 0 0 0 65 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 74 77 2 0 0 0 0 68 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 67 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 82 85 2 0 0 0 0 66 86 1 0 0 0 0 66 87 1 0 0 0 0 23 88 1 6 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 21 91 2 0 0 0 0 M CHG 2 44 1 58 -1 M END > DB15413 > drugbank > CC1(C)\C(=C/C=C2\CCCC(\C=C\C3=[N+](CCCCS(O)(=O)=O)C4=C(C=C(C=C4)S([O-])(=O)=O)C3(C)C)=C2OC2=CC=C(C[C@H](NC(=O)C3=CC=C(NCC4=CN=C5N=C(N)NC(=O)C5=N4)C=C3)C(O)=O)C=C2)N(CCCCS(O)(=O)=O)C2=C1C=C(C=C2)S(O)(=O)=O > InChI=1S/C61H67N9O17S4/c1-60(2)46-33-44(90(81,82)83)22-24-49(46)69(28-5-7-30-88(75,76)77)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(91(84,85)86)23-25-50(47)70(52)29-6-8-31-89(78,79)80)54(38)87-43-20-12-37(13-21-43)32-48(58(73)74)66-56(71)40-14-18-41(19-15-40)63-35-42-36-64-55-53(65-42)57(72)68-59(62)67-55/h12-27,33-34,36,48H,5-11,28-32,35H2,1-4H3,(H9-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/t48-/m0/s1 > PDXNSXLPXJFETD-DYVQZXGMSA-N > C61H67N9O17S4 > 1326.49 > 1325.353776429 > 23 > 158 > -0.40120027035010075 > 139.20731542927336 > 0 > 8 > 0 > 0 > 2-[(1E)-2-[(3E)-2-{4-[(2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-2-carboxyethyl]phenoxy}-3-{2-[(2E)-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indol-1-ium-5-sulfonate > 0.93 > 2.255756991444677 > -5.64 > 1 > -4 > 9 > -4 > -1.6106465518848518 > -2.1719320592102505 > 2.121695326005549 > 407.47999999999996 > 355.0796000000001 > 25 > 0 > 3.13e-03 g/l > 2-[(1E)-2-[(3E)-2-{4-[(2S)-2-[(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-2-carboxyethyl]phenoxy}-3-{2-[(2E)-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate > 0 > DB15413 > approved; investigational > Pafolacianine > Cytalux > Pafolacianine sodium $$$$