Ketcher 08091915172D 1 1.00000 0.00000 0 67 74 0 0 0 999 V2000 -2.4415 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -2.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 0.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 -1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 -0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -1.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 -0.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 -0.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 -1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -3.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -2.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -3.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -2.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 -3.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 -4.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 -4.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -4.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -3.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -3.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -5.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -4.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -2.9080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2865 -0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2455 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1133 1.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 3.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 3.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -0.2498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 1.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 0.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 3.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3957 2.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 4.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 4.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 -1.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 -2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 4.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6509 5.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 -0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 2.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -4.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 3.1000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 4.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 3.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 3.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 30 1 0 0 0 14 30 1 0 0 0 14 8 1 0 0 0 14 25 1 0 0 0 25 20 1 0 0 0 20 12 1 0 0 0 50 1 2 0 0 0 55 50 1 0 0 0 2 55 2 0 0 0 1 3 1 0 0 0 3 7 2 0 0 0 2 7 1 0 0 0 16 12 1 0 0 0 12 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 5 6 2 0 0 0 8 7 1 0 0 0 16 10 1 0 0 0 8 16 1 0 0 0 10 11 1 0 0 0 11 9 1 0 0 0 8 9 1 1 0 0 25 13 1 1 0 0 12 18 1 6 0 0 14 15 1 1 0 0 16 17 1 6 0 0 18 19 1 0 0 0 20 21 1 1 0 0 21 23 1 0 0 0 23 22 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 27 1 0 0 0 30 61 1 0 0 0 39 31 1 0 0 0 41 31 2 0 0 0 31 56 1 0 0 0 44 32 1 0 0 0 32 35 2 0 0 0 33 34 1 0 0 0 33 38 2 0 0 0 34 44 2 0 0 0 35 39 1 0 0 0 35 38 1 0 0 0 36 46 1 0 0 0 36 48 1 0 0 0 45 37 1 0 0 0 37 48 1 0 0 0 38 41 1 0 0 0 45 40 1 6 0 0 46 40 1 6 0 0 42 41 1 0 0 0 47 42 1 0 0 0 56 43 1 0 0 0 43 45 1 0 0 0 46 47 1 0 0 0 48 49 1 1 0 0 48 53 1 6 0 0 50 51 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 56 55 1 0 0 0 56 57 1 1 0 0 57 59 1 0 0 0 57 60 2 0 0 0 59 58 1 0 0 0 61 62 2 0 0 0 63 64 2 0 0 0 64 65 2 0 0 0 64 66 1 0 0 0 64 67 1 0 0 0 M CHG 4 10 1 46 1 66 -1 67 -1 M END > CHEBI:79401 > vincristine sulfate > An organic sulfate salt containing equimolar amounts of vincristine(2+) and sulfate. Used for the treatment of a variety of cancers. > 3 > Vincrex; Vincasar; Oncovin; Marqibo > C46H58N4O10.O4S > 923.040 > 922.36702 > 0 > C1=C(C(=CC2=C1N([C@@]3([C@@]24[C@@]5([C@]([C@H]([C@]3(O)C(=O)OC)OC(C)=O)(C=CC[NH+]5CC4)CC)[H])[H])C=O)[C@@]6(C=7NC8=CC=CC=C8C7CC[NH+]9C[C@](C[C@@H](C9)C6)(O)CC)C(OC)=O)OC.O=S(=O)([O-])[O-] > InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1 > AQTQHPDCURKLKT-JKDPCDLQSA-N > 2068-78-2 > 2068-78-2 > DBSALT000314 > C13974 > D02197 > 23212117; 24134630; 26661090; 27616886; 29540104; 30210349; 30239252 $$$$