Mrv1909 05112117472D 109114 0 0 1 0 999 V2000 9.1051 -3.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5176 -4.3035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5176 -5.1286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6892 -5.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5096 -6.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9946 -6.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8150 -6.6030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1506 -5.8493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3000 -7.2705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1205 -7.1842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7335 -7.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6473 -8.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4481 -7.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2327 -7.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7836 -8.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2765 -6.5168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8285 -5.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4561 -6.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9712 -5.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3067 -5.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1506 -5.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6657 -5.1818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0013 -4.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8218 -4.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5163 -3.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8519 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4394 -2.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9915 -1.6794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.7451 -2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4597 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6589 -2.8356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8452 -5.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2321 -4.7161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3755 -6.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9644 -8.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4795 -7.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 -3.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 -2.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0426 -2.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 -3.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 -2.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 -1.4456 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 -0.7313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 -0.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3300 0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 0.6977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4425 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 -1.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 -0.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 1.4122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 2.1266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3824 2.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 3.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 4.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 4.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 4.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 5.0268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 3.6840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 2.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 2.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 3.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 2.8411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2700 2.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 1.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 1.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 3.5556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 2.8411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3325 4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 4.9845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3325 5.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 5.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 6.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5700 4.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 5.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8075 5.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2200 6.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0450 6.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4576 5.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2825 5.6989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6951 6.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5201 6.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9326 5.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7576 5.6989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1701 6.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9951 6.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4076 7.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2327 7.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.9951 7.8424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1701 7.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7576 8.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7576 7.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9326 7.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0450 4.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2200 4.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5701 6.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 13 1 0 0 0 0 16 17 1 6 0 0 0 18 16 1 0 0 0 0 19 18 1 0 0 0 0 19 20 2 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 29 30 1 0 0 0 0 31 29 2 0 0 0 0 26 31 1 0 0 0 0 32 22 1 0 0 0 0 33 32 1 0 0 0 0 33 3 1 0 0 0 0 33 2 1 1 0 0 0 10 34 1 1 0 0 0 9 35 1 1 0 0 0 7 36 1 6 0 0 0 1 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 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 6 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 47 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 6 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 54 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 62 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 6 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 73 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 6 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 83 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 102100 1 0 0 0 0 103102 1 0 0 0 0 103104 2 0 0 0 0 105103 1 0 0 0 0 105 98 1 0 0 0 0 106105 2 0 0 0 0 95106 1 0 0 0 0 107 92 2 0 0 0 0 108107 1 0 0 0 0 89108 2 0 0 0 0 88109 2 0 0 0 0 M END > DB12266 > drugbank > [H][C@]1(C)CCC[C@@H]2[C@H](C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1)N2CCOC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)C(O)=O)C(O)=O > InChI=1S/C67H92N16O22S3/c1-32-9-7-11-45-46(26-47(33(2)23-38-30-106-35(4)74-38)105-52(90)27-48(84)67(5,6)55(92)34(3)54(32)91)83(45)19-20-103-66(102)104-21-22-107-108-31-44(63(100)101)80-60(96)43(25-51(88)89)79-58(94)40(10-8-18-71-64(68)69)77-59(95)42(24-50(86)87)76-49(85)17-16-41(62(98)99)78-57(93)36-12-14-37(15-13-36)72-28-39-29-73-56-53(75-39)61(97)82-65(70)81-56/h12-15,23,29-30,32,34,40-48,54,72,84,91H,7-11,16-22,24-28,31H2,1-6H3,(H,76,85)(H,77,95)(H,78,93)(H,79,94)(H,80,96)(H,86,87)(H,88,89)(H,98,99)(H,100,101)(H4,68,69,71)(H3,70,73,81,82,97)/b33-23+/t32-,34+,40-,41-,42-,43-,44-,45+,46-,47-,48-,54-,83?/m0/s1 > TURJYGRXEJIBGT-OCOMGVANSA-N > C67H92N16O22S3 > 1569.74 > 1568.573422188 > 30 > 200 > -2.937873496633275 > 159.26075440757933 > 0 > 17 > 0 > 0 > (2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carboxy-1-{[(1R)-1-carboxy-2-({2-[({2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxy}carbonyl)oxy]ethyl}disulfanyl)ethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-2-carboxyethyl]carbamoyl}butanoic acid > 0.87 > -5.3155048235258535 > -5.33 > 1 > -3 > 6 > -3 > 3.0117703579389836 > 2.516958293667938 > 11.909299872439375 > 597.1499999999999 > 398.9214000000003 > 38 > 0 > 7.37e-03 g/l > octocrylene > 0 > DB12266 > investigational > Epofolate $$$$