Mrv0541 04191212172D 70 72 0 0 1 0 999 V2000 16.6412 -10.7168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9133 -10.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1369 -10.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4575 -10.2801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7296 -10.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0017 -10.2801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2738 -10.7168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5459 -10.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8180 -10.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9133 -9.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7296 -11.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0017 -9.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7296 -9.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4575 -9.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5459 -9.4551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2252 -8.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8665 -8.9699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9341 -8.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1091 -8.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 -9.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4107 -8.9699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6828 -9.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 -8.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 -9.3581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4991 -8.9699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 -10.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4107 -8.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 -7.7082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 -6.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 -8.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 -10.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 -10.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 -11.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -10.2316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 -8.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -7.7082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2270 -7.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -8.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -8.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -7.7082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -8.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -6.8832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -5.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -5.1848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4991 -5.6215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4991 -6.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -5.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4107 -5.6215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 -5.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8665 -5.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8665 -6.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 -5.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 -6.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6828 -5.1848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2270 -5.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 -6.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6828 -4.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 -4.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 -3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 -3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 -4.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 -4.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -2.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7296 -8.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -4.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -1.8364 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 10 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 11 5 2 0 0 0 0 7 6 1 0 0 0 0 6 12 1 1 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 15 8 1 1 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 68 13 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 17 1 0 0 0 0 19 18 1 0 0 0 0 21 20 1 0 0 0 0 26 20 2 0 0 0 0 21 22 1 1 0 0 0 27 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 30 23 2 0 0 0 0 25 24 1 0 0 0 0 24 31 1 6 0 0 0 35 25 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 52 29 1 0 0 0 0 32 31 1 0 0 0 0 33 32 2 0 0 0 0 34 32 1 0 0 0 0 36 35 1 0 0 0 0 37 35 2 0 0 0 0 36 38 1 6 0 0 0 43 36 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 40 2 0 0 0 0 47 43 1 0 0 0 0 45 44 1 0 0 0 0 48 44 1 0 0 0 0 46 45 1 0 0 0 0 45 69 1 6 0 0 0 56 46 1 0 0 0 0 47 46 1 0 0 0 0 46 66 1 1 0 0 0 57 47 2 0 0 0 0 50 49 1 0 0 0 0 55 49 1 0 0 0 0 51 50 1 0 0 0 0 65 50 2 0 0 0 0 52 51 1 0 0 0 0 54 53 2 0 0 0 0 55 53 1 0 0 0 0 56 53 1 0 0 0 0 55 58 1 6 0 0 0 60 58 1 0 0 0 0 61 59 2 0 0 0 0 60 59 1 0 0 0 0 63 60 2 0 0 0 0 62 61 1 0 0 0 0 64 62 2 0 0 0 0 67 62 1 0 0 0 0 64 63 1 0 0 0 0 70 67 1 0 0 0 0 M END > DB01282 > drugbank > [H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC > InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1 > NSTRIRCPWQHTIA-DTRKZRJBSA-N > C45H69N11O12S > 988.161 > 987.484787417 > 12 > 138 > -0.00010249918559526645 > 101.1960998196255 > 0 > 10 > 0 > 0 > (2S)-2-{[(2S)-1-[(3R,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-9-(2-carbamoylethyl)-6-(carbamoylmethyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide > 0.14 > -3.583771490000001 > -4.57 > 1 > 0 > 3 > 0 > 11.828812285449233 > 11.416484049165257 > 362.5099999999999 > 250.18470000000008 > 18 > 0 > 2.65e-02 g/l > tetrahydrofolic acid > 0 > DB01282 > approved; investigational > Carbetocin > 1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin; 1-butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin; Carbetocin; Carbetocina; Carbetocino; Carbetocinum; deamino-2-O-methyltyrosine-1-carbaoxytocin > Carbetocin Injection; Duratocin $$$$