Mrv1909 12152020022D 87 96 0 0 1 0 999 V2000 5.3618 3.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 3.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 2.9911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0197 2.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 1.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2888 0.5836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7863 -0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 0.8596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2198 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 -0.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 -1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 -1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 -0.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 1.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 -1.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -2.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -2.8888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -2.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -3.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 -2.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 -3.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 0.2912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7929 0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 1.0994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5640 1.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 1.8331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0793 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 2.4421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6281 3.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 2.8851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5098 3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 3.1319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5048 3.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 4.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 5.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 3.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 3.1665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5426 3.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 -2.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 -3.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 -4.0502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -4.7928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 -4.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 -5.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 -6.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9379 -6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -5.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -7.0204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 -7.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9431 -7.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 -6.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1450 -6.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 -7.9010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4123 -8.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 -9.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 -9.1221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7402 -8.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1166 -9.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9241 -9.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1813 -8.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4744 -10.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2818 -10.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8321 -10.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5749 -11.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1252 -12.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9326 -11.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8680 -12.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7674 -11.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5102 -12.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2172 -10.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4097 -11.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -10.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0520 -10.6898 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 -9.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3698 -8.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1537 -8.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 -2.0630 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 2 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 4 0 0 0 29 30 2 0 0 0 0 31 30 1 0 0 0 0 31 32 1 6 0 0 0 33 31 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 41 46 1 0 0 0 0 46 3 1 0 0 0 0 46 47 1 1 0 0 0 22 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 51 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 59 61 1 0 0 0 0 62 59 1 1 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 62 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 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 73 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 70 79 1 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 81 82 1 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 83 85 1 0 0 0 0 48 86 2 0 0 0 0 14 86 1 0 0 0 0 86 87 1 0 0 0 0 M END > DB16312 > drugbank > CO[C@H]1C=CO[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C(\C=N\N1CCC(CC1)N(C)C1(CC1)[C@@H]1CCN(C1)C1=C(C)C3=C(C=C(C(O)=O)C(=O)N3C=C1F)C1CC1)=C2O > InChI=1S/C65H81FN6O15/c1-31-13-12-14-32(2)61(80)68-50-44(56(77)47-48(57(50)78)55(76)37(7)59-49(47)60(79)64(9,87-59)85-26-20-46(84-11)33(3)58(86-38(8)73)36(6)54(75)35(5)53(31)74)28-67-71-24-18-41(19-25-71)69(10)65(21-22-65)40-17-23-70(29-40)52-34(4)51-42(39-15-16-39)27-43(63(82)83)62(81)72(51)30-45(52)66/h12-14,20,26-28,30-31,33,35-36,39-41,46,53-54,58,74-78H,15-19,21-25,29H2,1-11H3,(H,68,80)(H,82,83)/b13-12-,26-20-,32-14?,67-28+/t31-,33-,35+,36-,40+,46-,53-,54+,58+,64-/m0/s1 > OPZFMLLAJBIKAN-JNEXSVMGSA-N > C65H81FN6O15 > 1205.388 > 1204.574394095 > 18 > 168 > 3.0478164000556482 > 126.48999150368593 > 0 > 7 > 0 > 0 > 8-[(3R)-3-[1-({1-[(E)-{[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E)-13-(acetyloxy)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]methylidene}amino]piperidin-4-yl}(methyl)amino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4H-quinolizine-3-carboxylic acid > 5.52 > 2.3845832784419496 > -4.96 > 1 > -1 > 10 > -1 > 7.031352271437275 > 3.6328585729990706 > 10.45608428307088 > 281.00000000000006 > 330.6086000000001 > 11 > 0 > 1.34e-02 g/l > 8-[(3R)-3-[1-({1-[(E)-{[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E)-13-(acetyloxy)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]methylidene}amino]piperidin-4-yl}(methyl)amino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid > 0 > DB16312 > investigational > TNP-2092 $$$$