Mrv1909 12122122492D 95 99 0 0 0 0 999 V2000 0.1784 4.1128 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 -7.2394 -1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9539 -2.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9539 -3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2394 -3.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5249 -3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5250 -2.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8105 -3.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 -3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 -2.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8105 -1.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 -2.4036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 -2.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 0.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 -0.7537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0947 -1.1662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 0.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 0.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2394 -1.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6684 -3.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 0.4838 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1920 0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6209 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6209 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6209 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 1.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 3.0312 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8833 2.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9228 3.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7478 3.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0028 3.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 4.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9228 5.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7478 5.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1603 4.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1603 5.9594 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 6.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8748 5.5469 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4458 6.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 1.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 2.0114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 1.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 1.2269 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2745 2.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 -2.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 -3.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3231 -2.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 -2.7782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -3.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 -4.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -5.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7360 -5.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 -4.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 -5.9036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -6.6738 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3957 -6.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 -5.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 -2.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1549 -1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 -0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 -0.0067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3077 -0.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5587 0.7282 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6684 0.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5612 2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8116 3.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 5.3596 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.1395 5.3206 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 -1.2630 4.1128 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 12 15 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 16 19 1 0 0 0 0 14 18 1 0 0 0 0 17 15 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 20 23 1 0 0 0 0 20 19 1 0 0 0 0 20 24 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 2 32 2 0 0 0 0 4 33 1 0 0 0 0 21 34 2 0 0 0 0 21 35 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 37 38 2 0 0 0 0 37 42 1 0 0 0 0 43 44 2 0 0 0 0 43 38 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 45 44 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 46 48 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 48 51 1 0 0 0 0 49 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 55 58 2 0 0 0 0 47 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 62 65 2 0 0 0 0 42 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 69 70 1 0 0 0 0 71 72 1 0 0 0 0 69 72 2 0 0 0 0 70 68 1 0 0 0 0 68 71 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 72 76 1 0 0 0 0 69 73 1 0 0 0 0 70 77 1 0 0 0 0 70 78 1 0 0 0 0 74 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 2 0 0 0 0 79 82 2 0 0 0 0 71 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 87 90 2 0 0 0 0 50 91 1 0 0 0 0 50 92 1 0 0 0 0 M CHG 8 1 1 35 -1 46 1 57 -1 64 -1 80 -1 89 -1 93 1 M CHG 2 94 1 95 1 M END > DBSALT003214 > drugbank > [Na+].[Na+].[Na+].[Na+].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=NC5=C(N=C4)N=C(N)NC5=O)C=C3)C([O-])=O)C=C2)N(CCCCS([O-])(=O)=O)C2=C1C=C(C=C2)S([O-])(=O)=O > InChI=1S/C61H67N9O17S4.4Na/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);;;;/q;4*+1/p-4/t48-;;;;/m0..../s1 > LRVBSDMJFVZFHH-NFVAJSDSSA-J > C61H63N9Na4O17S4 > 1414.42 > 1413.28155342 > 23 > 158 > -0.40120027035009986 > 135.7306761795431 > 0 > 4 > 0 > 0 > tetrasodium 2-[(1E)-2-[(3E)-2-{4-[(2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-2-carboxylatoethyl]phenoxy}-3-{2-[(2Z)-3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-5-sulfonate > 2.41 > 2.255756991444677 > -6.14 > 1 > -4 > 9 > -4 > -1.6106465518848518 > -2.1719320592102505 > 2.121695326005549 > 418.79999999999995 > 362.55159999999995 > 25 > 0 > 1.07e-03 g/l > tetrasodium 2-[(1E)-2-[(3E)-2-{4-[(2S)-2-[(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-2-carboxylatoethyl]phenoxy}-3-{2-[(2Z)-3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate > 0 > DBSALT003214 > Pafolacianine sodium > DB15413 > Pafolacianine > 1628858-03-6 > 4HUF3V875C $$$$