Mrv1909 06162017422D 58 67 0 0 0 0 999 V2000 0.5526 -4.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 -4.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -3.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 -2.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -1.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 0.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 0.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4299 0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 1.3749 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 2.1998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4271 2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 2.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 1.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 1.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 0.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 3.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 3.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 4.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 3.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 3.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 3.8497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0027 3.4373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 3.8497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7176 4.6747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 3.4345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1448 3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -0.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 0.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 2.1998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9266 1.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 2.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 3.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3189 2.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 1.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -0.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -0.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 12 11 1 0 0 0 0 13 12 1 1 0 0 0 14 13 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 17 18 1 0 0 0 0 17 19 2 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 25 24 1 0 0 0 0 26 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 6 0 0 0 32 30 1 0 0 0 0 32 33 1 1 0 0 0 34 33 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 32 1 0 0 0 0 48 44 1 0 0 0 0 48 49 1 6 0 0 0 48 13 1 0 0 0 0 29 48 1 0 0 0 0 43 34 1 0 0 0 0 28 50 1 1 0 0 0 50 51 1 0 0 0 0 52 51 1 0 0 0 0 52 53 2 0 0 0 0 10 52 1 0 0 0 0 27 14 1 0 0 0 0 54 10 1 0 0 0 0 6 54 2 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 3 2 0 0 0 0 5 56 1 0 0 0 0 M END > DB12674 > drugbank > [H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4NC4=CC=C(OC)C=C54)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@@]2([H])N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31 > InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1 > YDDMIZRDDREKEP-HWTBNCOESA-N > C41H44N4O10S > 784.88 > 784.277814807 > 11 > 100 > 2.1250572853982748 > 81.24730655828209 > 0 > 4 > 0 > 0 > (1R,2R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-oxo-2',3',4',9'-tetrahydro-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-pyrido[3,4-b]indole]-4,6,8,15,20,22-hexaen-22-yl acetate > 2.65 > 4.516239303666665 > -4.08 > 0 > 1 > 10 > 1 > 12.95934216824636 > 9.349936885844317 > 7.198170500852399 > 164.28 > 205.90409999999997 > 4 > 0 > 6.46e-02 g/l > (1R,2R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-oxo-2',3',4',9'-tetrahydro-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-pyrido[3,4-b]indole]-4,6,8,15,20,22-hexaen-22-yl acetate > 0 > DB12674 > approved; investigational > Lurbinectedin > Lurbinectedin > Zepzelca > Zepsyre $$$$